RUN: /usr/share/launchpad-buildd/slavebin/slave-prep ['slave-prep'] Forking launchpad-buildd slave process... Kernel version: Linux denneed04 4.4.0-31-powerpc64-smp #50~14.04.1-Ubuntu SMP Wed Jul 13 01:32:29 UTC 2016 ppc64 Buildd toolchain package versions: launchpad-buildd_138 python-lpbuildd_138 sbuild_0.65.2-1ubuntu2~ubuntu14.04.1~ppa8 dpkg-dev_1.17.5ubuntu5.7 python-debian_0.1.27ubuntu1~ubuntu14.04.1~ppa1. Syncing the system clock with the buildd NTP service... 4 Aug 11:56:02 ntpdate[29227]: adjust time server 10.211.37.1 offset 0.020154 sec RUN: /usr/share/launchpad-buildd/slavebin/unpack-chroot ['unpack-chroot', 'PACKAGEBUILD-10560678', '/home/buildd/filecache-default/9f1060e2bab22ae2edac374e1f3ab0aa330b1d76'] Unpacking chroot for build PACKAGEBUILD-10560678 RUN: /usr/share/launchpad-buildd/slavebin/mount-chroot ['mount-chroot', 'PACKAGEBUILD-10560678'] Mounting chroot for build PACKAGEBUILD-10560678 RUN: /usr/share/launchpad-buildd/slavebin/override-sources-list ['override-sources-list', 'PACKAGEBUILD-10560678', 'deb http://ftpmaster.internal/ubuntu yakkety main universe', 'deb http://ftpmaster.internal/ubuntu yakkety-security main universe', 'deb http://ftpmaster.internal/ubuntu yakkety-updates main universe', 'deb http://ftpmaster.internal/ubuntu yakkety-proposed main universe'] Overriding sources.list in build-PACKAGEBUILD-10560678 RUN: /usr/share/launchpad-buildd/slavebin/update-debian-chroot ['update-debian-chroot', 'PACKAGEBUILD-10560678', 'powerpc'] Updating debian chroot for build PACKAGEBUILD-10560678 Get:1 http://ftpmaster.internal/ubuntu yakkety InRelease [247 kB] Get:2 http://ftpmaster.internal/ubuntu yakkety-security InRelease [92.2 kB] Get:3 http://ftpmaster.internal/ubuntu yakkety-updates InRelease [92.2 kB] Get:4 http://ftpmaster.internal/ubuntu yakkety-proposed InRelease [95.7 kB] Get:5 http://ftpmaster.internal/ubuntu yakkety/main powerpc Packages [1142 kB] Get:6 http://ftpmaster.internal/ubuntu yakkety/main Translation-en [565 kB] Get:7 http://ftpmaster.internal/ubuntu yakkety/universe powerpc Packages [7510 kB] Get:8 http://ftpmaster.internal/ubuntu yakkety/universe Translation-en [4485 kB] Get:9 http://ftpmaster.internal/ubuntu yakkety-security/main powerpc Packages [64 B] Get:10 http://ftpmaster.internal/ubuntu yakkety-security/main Translation-en [64 B] Get:11 http://ftpmaster.internal/ubuntu yakkety-security/universe powerpc Packages [64 B] Get:12 http://ftpmaster.internal/ubuntu yakkety-security/universe Translation-en [64 B] Get:13 http://ftpmaster.internal/ubuntu yakkety-updates/main powerpc Packages [64 B] Get:14 http://ftpmaster.internal/ubuntu yakkety-updates/main Translation-en [64 B] Get:15 http://ftpmaster.internal/ubuntu yakkety-updates/universe powerpc Packages [64 B] Get:16 http://ftpmaster.internal/ubuntu yakkety-updates/universe Translation-en [64 B] Get:17 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc Packages [138 kB] Get:18 http://ftpmaster.internal/ubuntu yakkety-proposed/main Translation-en [56.0 kB] Get:19 http://ftpmaster.internal/ubuntu yakkety-proposed/universe powerpc Packages [591 kB] Get:20 http://ftpmaster.internal/ubuntu yakkety-proposed/universe Translation-en [291 kB] Fetched 15.3 MB in 32s (476 kB/s) Reading package lists... Reading package lists... Building dependency tree... Reading state information... Calculating upgrade... The following packages were automatically installed and are no longer required: g++-5 libprocps4 libstdc++-5-dev Use 'sudo apt autoremove' to remove them. The following NEW packages will be installed: cpp-6 g++-6 gcc-6 libasan3 libcap-ng0 libgcc-6-dev libpng16-16 libprocps6 libstdc++-6-dev The following packages will be upgraded: apt apt-transport-https base-files bash binutils bsdutils bzip2 cpp cpp-5 dash debconf debianutils dmsetup dpkg dpkg-dev e2fslibs e2fsprogs findutils g++ g++-5 gcc gcc-5 gcc-5-base gcc-6-base grep hostname init init-system-helpers libapparmor1 libapt-pkg5.0 libasan2 libatomic1 libaudit-common libaudit1 libblkid1 libbz2-1.0 libc-bin libc-dev-bin libc6 libc6-dev libcap2 libcap2-bin libcc1-0 libcomerr2 libcryptsetup4 libcurl3-gnutls libdb5.3 libdebconfclient0 libdevmapper1.02.1 libdpkg-perl libfdisk1 libgcc-5-dev libgcc1 libgcrypt20 libgdbm3 libgmp10 libgnutls30 libgomp1 libgpg-error0 libgssapi-krb5-2 libidn11 libisl15 libk5crypto3 libkeyutils1 libkmod2 libkrb5-3 libkrb5support0 libldap-2.4-2 liblzma5 libmount1 libmpfr4 libncurses5 libncursesw5 libp11-kit0 libpcre3 libperl5.22 librtmp1 libsasl2-2 libsasl2-modules-db libseccomp2 libselinux1 libsemanage-common libsemanage1 libsepol1 libslang2 libsmartcols1 libsqlite3-0 libss2 libssl1.0.0 libstdc++-5-dev libstdc++6 libsystemd0 libtasn1-6 libtinfo5 libubsan0 libudev1 libusb-0.1-4 libuuid1 linux-libc-dev login lsb-base make mount multiarch-support ncurses-base ncurses-bin openssl optipng passwd perl perl-base perl-modules-5.22 pkgbinarymangler policyrcd-script-zg2 procps sed systemd systemd-sysv sysvinit-utils tar tzdata ubuntu-keyring util-linux xz-utils zlib1g 125 upgraded, 9 newly installed, 0 to remove and 0 not upgraded. Need to get 147 MB of archives. After this operation, 374 MB of additional disk space will be used. Get:1 http://ftpmaster.internal/ubuntu yakkety/main powerpc base-files powerpc 9.6ubuntu2 [56.5 kB] Get:2 http://ftpmaster.internal/ubuntu yakkety/main powerpc debianutils powerpc 4.8 [84.9 kB] Get:3 http://ftpmaster.internal/ubuntu yakkety/main powerpc bash powerpc 4.3-15ubuntu1 [524 kB] Get:4 http://ftpmaster.internal/ubuntu yakkety/main powerpc bsdutils powerpc 1:2.28-5ubuntu2 [53.8 kB] Get:5 http://ftpmaster.internal/ubuntu yakkety/main powerpc tar powerpc 1.29b-1 [205 kB] Get:6 http://ftpmaster.internal/ubuntu yakkety/main powerpc dpkg powerpc 1.18.9ubuntu2 [2142 kB] Get:7 http://ftpmaster.internal/ubuntu yakkety/main powerpc dash powerpc 0.5.8-2.3ubuntu1 [106 kB] Get:8 http://ftpmaster.internal/ubuntu yakkety/main powerpc libc6-dev powerpc 2.23-1ubuntu1 [1866 kB] Get:9 http://ftpmaster.internal/ubuntu yakkety/main powerpc libc-dev-bin powerpc 2.23-1ubuntu1 [61.9 kB] Get:10 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc linux-libc-dev powerpc 4.4.0-34.53 [824 kB] Get:11 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc gcc-6-base powerpc 6.1.1-11ubuntu11 [17.0 kB] Get:12 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libgcc1 powerpc 1:6.1.1-11ubuntu11 [27.0 kB] Get:13 http://ftpmaster.internal/ubuntu yakkety/main powerpc libc6 powerpc 2.23-1ubuntu1 [2287 kB] Get:14 http://ftpmaster.internal/ubuntu yakkety/main powerpc e2fslibs powerpc 1.43.1-1 [153 kB] Get:15 http://ftpmaster.internal/ubuntu yakkety/main powerpc e2fsprogs powerpc 1.43.1-1 [465 kB] Get:16 http://ftpmaster.internal/ubuntu yakkety/main powerpc findutils powerpc 4.6.0+git+20160703-2 [275 kB] Get:17 http://ftpmaster.internal/ubuntu yakkety/main powerpc grep powerpc 2.25-6 [144 kB] Get:18 http://ftpmaster.internal/ubuntu yakkety/main powerpc hostname powerpc 3.18 [10.8 kB] Get:19 http://ftpmaster.internal/ubuntu yakkety/main powerpc login powerpc 1:4.2-3.1ubuntu6 [301 kB] Get:20 http://ftpmaster.internal/ubuntu yakkety/main powerpc libsmartcols1 powerpc 2.28-5ubuntu2 [59.2 kB] Get:21 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libaudit-common all 1:2.6.5-1ubuntu1 [4660 B] Get:22 http://ftpmaster.internal/ubuntu yakkety/main powerpc libcap-ng0 powerpc 0.7.7-3 [10.9 kB] Get:23 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libaudit1 powerpc 1:2.6.5-1ubuntu1 [35.9 kB] Get:24 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libpcre3 powerpc 2:8.39-1 [199 kB] Get:25 http://ftpmaster.internal/ubuntu yakkety/main powerpc libselinux1 powerpc 2.5-3 [58.7 kB] Get:26 http://ftpmaster.internal/ubuntu yakkety/main powerpc libsepol1 powerpc 2.5-1 [180 kB] Get:27 http://ftpmaster.internal/ubuntu yakkety/main powerpc libsemanage-common all 2.5-1 [6800 B] Get:28 http://ftpmaster.internal/ubuntu yakkety/main powerpc libsemanage1 powerpc 2.5-1 [68.4 kB] Get:29 http://ftpmaster.internal/ubuntu yakkety/main powerpc bzip2 powerpc 1.0.6-8build1 [31.4 kB] Get:30 http://ftpmaster.internal/ubuntu yakkety/main powerpc libbz2-1.0 powerpc 1.0.6-8build1 [31.4 kB] Get:31 http://ftpmaster.internal/ubuntu yakkety/main powerpc passwd powerpc 1:4.2-3.1ubuntu6 [734 kB] Get:32 http://ftpmaster.internal/ubuntu yakkety/main powerpc libuuid1 powerpc 2.28-5ubuntu2 [16.4 kB] Get:33 http://ftpmaster.internal/ubuntu yakkety/main powerpc libblkid1 powerpc 2.28-5ubuntu2 [98.5 kB] Get:34 http://ftpmaster.internal/ubuntu yakkety/main powerpc libfdisk1 powerpc 2.28-5ubuntu2 [124 kB] Get:35 http://ftpmaster.internal/ubuntu yakkety/main powerpc perl-modules-5.22 all 5.22.2-3 [2631 kB] Get:36 http://ftpmaster.internal/ubuntu yakkety/main powerpc libperl5.22 powerpc 5.22.2-3 [2795 kB] Get:37 http://ftpmaster.internal/ubuntu yakkety/main powerpc perl powerpc 5.22.2-3 [238 kB] Get:38 http://ftpmaster.internal/ubuntu yakkety/main powerpc perl-base powerpc 5.22.2-3 [1168 kB] Get:39 http://ftpmaster.internal/ubuntu yakkety/main powerpc libdb5.3 powerpc 5.3.28-12 [581 kB] Get:40 http://ftpmaster.internal/ubuntu yakkety/main powerpc libgdbm3 powerpc 1.8.3-14 [16.1 kB] Get:41 http://ftpmaster.internal/ubuntu yakkety/main powerpc zlib1g powerpc 1:1.2.8.dfsg-2ubuntu5 [47.3 kB] Get:42 http://ftpmaster.internal/ubuntu yakkety/main powerpc init-system-helpers all 1.42 [37.5 kB] Get:43 http://ftpmaster.internal/ubuntu yakkety/main powerpc util-linux powerpc 2.28-5ubuntu2 [807 kB] Get:44 http://ftpmaster.internal/ubuntu yakkety/main powerpc sysvinit-utils powerpc 2.88dsf-59.8git1 [17.9 kB] Get:45 http://ftpmaster.internal/ubuntu yakkety/main powerpc mount powerpc 2.28-5ubuntu2 [117 kB] Get:46 http://ftpmaster.internal/ubuntu yakkety/main powerpc ncurses-bin powerpc 6.0+20160625-1ubuntu1 [130 kB] Get:47 http://ftpmaster.internal/ubuntu yakkety/main powerpc sed powerpc 4.2.2-7.1 [135 kB] Get:48 http://ftpmaster.internal/ubuntu yakkety/main powerpc init powerpc 1.42 [5158 B] Get:49 http://ftpmaster.internal/ubuntu yakkety/main powerpc libc-bin powerpc 2.23-1ubuntu1 [517 kB] Get:50 http://ftpmaster.internal/ubuntu yakkety/main powerpc ncurses-base all 6.0+20160625-1ubuntu1 [16.6 kB] Get:51 http://ftpmaster.internal/ubuntu yakkety/main powerpc liblzma5 powerpc 5.1.1alpha+20120614-2.1ubuntu1 [80.8 kB] Get:52 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libstdc++6 powerpc 6.1.1-11ubuntu11 [410 kB] Get:53 http://ftpmaster.internal/ubuntu yakkety/main powerpc libapt-pkg5.0 powerpc 1.3~pre2ubuntu4 [708 kB] Get:54 http://ftpmaster.internal/ubuntu yakkety/main powerpc ubuntu-keyring all 2016.05.13 [16.5 kB] Get:55 http://ftpmaster.internal/ubuntu yakkety/main powerpc apt powerpc 1.3~pre2ubuntu4 [1011 kB] Get:56 http://ftpmaster.internal/ubuntu yakkety/main powerpc debconf all 1.5.59ubuntu1 [136 kB] Get:57 http://ftpmaster.internal/ubuntu yakkety/main powerpc libgpg-error0 powerpc 1.24-1 [33.0 kB] Get:58 http://ftpmaster.internal/ubuntu yakkety/main powerpc libgcrypt20 powerpc 1.7.2-2 [345 kB] Get:59 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libapparmor1 powerpc 2.10.95-4ubuntu3 [30.3 kB] Get:60 http://ftpmaster.internal/ubuntu yakkety/main powerpc libcap2 powerpc 1:2.25-1 [13.1 kB] Get:61 http://ftpmaster.internal/ubuntu yakkety/main powerpc libudev1 powerpc 231-1 [55.0 kB] Get:62 http://ftpmaster.internal/ubuntu yakkety/main powerpc libdevmapper1.02.1 powerpc 2:1.02.130-1ubuntu1 [133 kB] Get:63 http://ftpmaster.internal/ubuntu yakkety/main powerpc libcryptsetup4 powerpc 2:1.7.2-0ubuntu1 [70.2 kB] Get:64 http://ftpmaster.internal/ubuntu yakkety/main powerpc libidn11 powerpc 1.33-1 [43.1 kB] Get:65 http://ftpmaster.internal/ubuntu yakkety/main powerpc libkmod2 powerpc 22-1.1ubuntu1 [37.6 kB] Get:66 http://ftpmaster.internal/ubuntu yakkety/main powerpc libmount1 powerpc 2.28-5ubuntu2 [102 kB] Get:67 http://ftpmaster.internal/ubuntu yakkety/main powerpc libseccomp2 powerpc 2.3.1-2ubuntu2 [34.8 kB] Get:68 http://ftpmaster.internal/ubuntu yakkety/main powerpc libcap2-bin powerpc 1:2.25-1 [20.3 kB] Get:69 http://ftpmaster.internal/ubuntu yakkety/main powerpc libsystemd0 powerpc 231-1 [190 kB] Get:70 http://ftpmaster.internal/ubuntu yakkety/main powerpc systemd powerpc 231-1 [2026 kB] Get:71 http://ftpmaster.internal/ubuntu yakkety/main powerpc systemd-sysv powerpc 231-1 [16.8 kB] Get:72 http://ftpmaster.internal/ubuntu yakkety/main powerpc libcomerr2 powerpc 1.43.1-1 [9868 B] Get:73 http://ftpmaster.internal/ubuntu yakkety/main powerpc libdebconfclient0 powerpc 0.213ubuntu1 [6012 B] Get:74 http://ftpmaster.internal/ubuntu yakkety/main powerpc libncurses5 powerpc 6.0+20160625-1ubuntu1 [81.1 kB] Get:75 http://ftpmaster.internal/ubuntu yakkety/main powerpc libtinfo5 powerpc 6.0+20160625-1ubuntu1 [70.1 kB] Get:76 http://ftpmaster.internal/ubuntu yakkety/main powerpc libncursesw5 powerpc 6.0+20160625-1ubuntu1 [100 kB] Get:77 http://ftpmaster.internal/ubuntu yakkety/main powerpc libss2 powerpc 1.43.1-1 [10.7 kB] Get:78 http://ftpmaster.internal/ubuntu yakkety/main powerpc lsb-base all 9.20160110ubuntu5 [13.2 kB] Get:79 http://ftpmaster.internal/ubuntu yakkety/main powerpc multiarch-support powerpc 2.23-1ubuntu1 [6820 B] Get:80 http://ftpmaster.internal/ubuntu yakkety/main powerpc libusb-0.1-4 powerpc 2:0.1.12-30 [15.7 kB] Get:81 http://ftpmaster.internal/ubuntu yakkety/main powerpc libprocps6 powerpc 2:3.3.12-1ubuntu2 [28.9 kB] Get:82 http://ftpmaster.internal/ubuntu yakkety/main powerpc procps powerpc 2:3.3.12-1ubuntu2 [214 kB] Get:83 http://ftpmaster.internal/ubuntu yakkety/main powerpc tzdata all 2016f-1 [169 kB] Get:84 http://ftpmaster.internal/ubuntu yakkety/main powerpc dmsetup powerpc 2:1.02.130-1ubuntu1 [67.4 kB] Get:85 http://ftpmaster.internal/ubuntu yakkety/main powerpc libslang2 powerpc 2.3.0-2.3ubuntu1 [365 kB] Get:86 http://ftpmaster.internal/ubuntu yakkety/main powerpc libsqlite3-0 powerpc 3.13.0-1 [419 kB] Get:87 http://ftpmaster.internal/ubuntu yakkety/main powerpc libssl1.0.0 powerpc 1.0.2g-1ubuntu7 [754 kB] Get:88 http://ftpmaster.internal/ubuntu yakkety/main powerpc xz-utils powerpc 5.1.1alpha+20120614-2.1ubuntu1 [79.5 kB] Get:89 http://ftpmaster.internal/ubuntu yakkety/main powerpc libgmp10 powerpc 2:6.1.1+dfsg-1 [198 kB] Get:90 http://ftpmaster.internal/ubuntu yakkety/main powerpc libp11-kit0 powerpc 0.23.2-4 [84.5 kB] Get:91 http://ftpmaster.internal/ubuntu yakkety/main powerpc libtasn1-6 powerpc 4.8-1 [39.3 kB] Get:92 http://ftpmaster.internal/ubuntu yakkety/main powerpc libgnutls30 powerpc 3.4.14-1ubuntu1 [451 kB] Get:93 http://ftpmaster.internal/ubuntu yakkety/main powerpc libgssapi-krb5-2 powerpc 1.14.2+dfsg-1ubuntu1 [103 kB] Get:94 http://ftpmaster.internal/ubuntu yakkety/main powerpc libkrb5-3 powerpc 1.14.2+dfsg-1ubuntu1 [240 kB] Get:95 http://ftpmaster.internal/ubuntu yakkety/main powerpc libkrb5support0 powerpc 1.14.2+dfsg-1ubuntu1 [30.1 kB] Get:96 http://ftpmaster.internal/ubuntu yakkety/main powerpc libk5crypto3 powerpc 1.14.2+dfsg-1ubuntu1 [81.5 kB] Get:97 http://ftpmaster.internal/ubuntu yakkety/main powerpc libkeyutils1 powerpc 1.5.9-9ubuntu1 [9484 B] Get:98 http://ftpmaster.internal/ubuntu yakkety/main powerpc libsasl2-modules-db powerpc 2.1.26.dfsg1-15 [14.0 kB] Get:99 http://ftpmaster.internal/ubuntu yakkety/main powerpc libsasl2-2 powerpc 2.1.26.dfsg1-15 [43.6 kB] Get:100 http://ftpmaster.internal/ubuntu yakkety/main powerpc libldap-2.4-2 powerpc 2.4.42+dfsg-2ubuntu4 [141 kB] Get:101 http://ftpmaster.internal/ubuntu yakkety/main powerpc librtmp1 powerpc 2.4+20151223.gitfa8646d.1-1 [49.7 kB] Get:102 http://ftpmaster.internal/ubuntu yakkety/main powerpc libcurl3-gnutls powerpc 7.50.1-1ubuntu1 [169 kB] Get:103 http://ftpmaster.internal/ubuntu yakkety/main powerpc apt-transport-https powerpc 1.3~pre2ubuntu4 [26.3 kB] Get:104 http://ftpmaster.internal/ubuntu yakkety/main powerpc libpng16-16 powerpc 1.6.23-1 [163 kB] Get:105 http://ftpmaster.internal/ubuntu yakkety/main powerpc openssl powerpc 1.0.2g-1ubuntu7 [466 kB] Get:106 http://ftpmaster.internal/ubuntu yakkety/main powerpc binutils powerpc 2.26.1-1ubuntu2 [2233 kB] Get:107 http://ftpmaster.internal/ubuntu yakkety/main powerpc libisl15 powerpc 0.17.1-1 [441 kB] Get:108 http://ftpmaster.internal/ubuntu yakkety/main powerpc libmpfr4 powerpc 3.1.4-2 [176 kB] Get:109 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc cpp-6 powerpc 6.1.1-11ubuntu11 [27.5 MB] Get:110 http://ftpmaster.internal/ubuntu yakkety/main powerpc cpp powerpc 4:6.1.1-1ubuntu2 [27.4 kB] Get:111 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libgomp1 powerpc 6.1.1-11ubuntu11 [69.5 kB] Get:112 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libatomic1 powerpc 6.1.1-11ubuntu11 [7426 B] Get:113 http://ftpmaster.internal/ubuntu yakkety/main powerpc libasan2 powerpc 5.4.0-6ubuntu1 [228 kB] Get:114 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libubsan0 powerpc 6.1.1-11ubuntu11 [104 kB] Get:115 http://ftpmaster.internal/ubuntu yakkety/main powerpc g++-5 powerpc 5.4.0-6ubuntu1 [8132 kB] Get:116 http://ftpmaster.internal/ubuntu yakkety/main powerpc gcc-5 powerpc 5.4.0-6ubuntu1 [8178 kB] Get:117 http://ftpmaster.internal/ubuntu yakkety/main powerpc libstdc++-5-dev powerpc 5.4.0-6ubuntu1 [1376 kB] Get:118 http://ftpmaster.internal/ubuntu yakkety/main powerpc libgcc-5-dev powerpc 5.4.0-6ubuntu1 [494 kB] Get:119 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libcc1-0 powerpc 6.1.1-11ubuntu11 [30.1 kB] Get:120 http://ftpmaster.internal/ubuntu yakkety/main powerpc cpp-5 powerpc 5.4.0-6ubuntu1 [7464 kB] Get:121 http://ftpmaster.internal/ubuntu yakkety/main powerpc gcc-5-base powerpc 5.4.0-6ubuntu1 [16.7 kB] Get:122 http://ftpmaster.internal/ubuntu yakkety/main powerpc dpkg-dev all 1.18.9ubuntu2 [641 kB] Get:123 http://ftpmaster.internal/ubuntu yakkety/main powerpc libdpkg-perl all 1.18.9ubuntu2 [203 kB] Get:124 http://ftpmaster.internal/ubuntu yakkety/main powerpc make powerpc 4.1-9 [141 kB] Get:125 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libasan3 powerpc 6.1.1-11ubuntu11 [260 kB] Get:126 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libgcc-6-dev powerpc 6.1.1-11ubuntu11 [555 kB] Get:127 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc gcc-6 powerpc 6.1.1-11ubuntu11 [27.2 MB] Get:128 http://ftpmaster.internal/ubuntu yakkety/main powerpc gcc powerpc 4:6.1.1-1ubuntu2 [5176 B] Get:129 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libstdc++-6-dev powerpc 6.1.1-11ubuntu11 [1408 kB] Get:130 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc g++-6 powerpc 6.1.1-11ubuntu11 [29.5 MB] Get:131 http://ftpmaster.internal/ubuntu yakkety/main powerpc g++ powerpc 4:6.1.1-1ubuntu2 [1478 B] Get:132 http://ftpmaster.internal/ubuntu yakkety/main powerpc optipng powerpc 0.7.6-1build1 [80.2 kB] Get:133 http://ftpmaster.internal/ubuntu yakkety/main powerpc pkgbinarymangler all 130 [43.2 kB] Get:134 http://ftpmaster.internal/ubuntu yakkety/main powerpc policyrcd-script-zg2 all 0.1-3 [5610 B] debconf: delaying package configuration, since apt-utils is not installed Fetched 147 MB in 3min 35s (682 kB/s) (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11963 files and directories currently installed.) Preparing to unpack .../base-files_9.6ubuntu2_powerpc.deb ... Unpacking base-files (9.6ubuntu2) over (9.6ubuntu1) ... Setting up base-files (9.6ubuntu2) ... Installing new version of config file /etc/update-motd.d/10-help-text ... (Reading database ... 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Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up libgcc1:powerpc (1:6.1.1-11ubuntu11) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11973 files and directories currently installed.) Preparing to unpack .../libc6_2.23-1ubuntu1_powerpc.deb ... Unpacking libc6:powerpc (2.23-1ubuntu1) over (2.23-0ubuntu3) ... Setting up libc6:powerpc (2.23-1ubuntu1) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11973 files and directories currently installed.) Preparing to unpack .../e2fslibs_1.43.1-1_powerpc.deb ... Unpacking e2fslibs:powerpc (1.43.1-1) over (1.42.13-1ubuntu1) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up e2fslibs:powerpc (1.43.1-1) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... 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(Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11964 files and directories currently installed.) Preparing to unpack .../libaudit1_1%3a2.6.5-1ubuntu1_powerpc.deb ... Unpacking libaudit1:powerpc (1:2.6.5-1ubuntu1) over (1:2.4.5-1ubuntu2) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up libaudit1:powerpc (1:2.6.5-1ubuntu1) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11964 files and directories currently installed.) Preparing to unpack .../libpcre3_2%3a8.39-1_powerpc.deb ... Unpacking libpcre3:powerpc (2:8.39-1) over (2:8.38-3.1) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up libpcre3:powerpc (2:8.39-1) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11964 files and directories currently installed.) Preparing to unpack .../libselinux1_2.5-3_powerpc.deb ... Unpacking libselinux1:powerpc (2.5-3) over (2.4-3build2) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up libselinux1:powerpc (2.5-3) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11964 files and directories currently installed.) Preparing to unpack .../libsepol1_2.5-1_powerpc.deb ... Unpacking libsepol1:powerpc (2.5-1) over (2.4-2) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up libsepol1:powerpc (2.5-1) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11964 files and directories currently installed.) Preparing to unpack .../libsemanage-common_2.5-1_all.deb ... Unpacking libsemanage-common (2.5-1) over (2.3-1build3) ... Setting up libsemanage-common (2.5-1) ... Installing new version of config file /etc/selinux/semanage.conf ... (Reading database ... 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(Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11964 files and directories currently installed.) Preparing to unpack .../bzip2_1.0.6-8build1_powerpc.deb ... Unpacking bzip2 (1.0.6-8build1) over (1.0.6-8) ... Preparing to unpack .../libbz2-1.0_1.0.6-8build1_powerpc.deb ... Unpacking libbz2-1.0:powerpc (1.0.6-8build1) over (1.0.6-8) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up libbz2-1.0:powerpc (1.0.6-8build1) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11964 files and directories currently installed.) Preparing to unpack .../passwd_1%3a4.2-3.1ubuntu6_powerpc.deb ... Unpacking passwd (1:4.2-3.1ubuntu6) over (1:4.2-3.1ubuntu5) ... Setting up passwd (1:4.2-3.1ubuntu6) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11964 files and directories currently installed.) Preparing to unpack .../libuuid1_2.28-5ubuntu2_powerpc.deb ... Unpacking libuuid1:powerpc (2.28-5ubuntu2) over (2.27.1-6ubuntu3) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up libuuid1:powerpc (2.28-5ubuntu2) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11964 files and directories currently installed.) Preparing to unpack .../libblkid1_2.28-5ubuntu2_powerpc.deb ... Unpacking libblkid1:powerpc (2.28-5ubuntu2) over (2.27.1-6ubuntu3) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up libblkid1:powerpc (2.28-5ubuntu2) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11964 files and directories currently installed.) Preparing to unpack .../libfdisk1_2.28-5ubuntu2_powerpc.deb ... Unpacking libfdisk1:powerpc (2.28-5ubuntu2) over (2.27.1-6ubuntu3) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up libfdisk1:powerpc (2.28-5ubuntu2) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11964 files and directories currently installed.) Preparing to unpack .../perl_5.22.2-3_powerpc.deb ... Unpacking perl (5.22.2-3) over (5.22.1-9) ... Preparing to unpack .../perl-modules-5.22_5.22.2-3_all.deb ... Unpacking perl-modules-5.22 (5.22.2-3) over (5.22.1-9) ... Preparing to unpack .../libperl5.22_5.22.2-3_powerpc.deb ... Unpacking libperl5.22:powerpc (5.22.2-3) over (5.22.1-9) ... Preparing to unpack .../perl-base_5.22.2-3_powerpc.deb ... Unpacking perl-base (5.22.2-3) over (5.22.1-9) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up perl-base (5.22.2-3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11965 files and directories currently installed.) Preparing to unpack .../libdb5.3_5.3.28-12_powerpc.deb ... Unpacking libdb5.3:powerpc (5.3.28-12) over (5.3.28-11) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up libdb5.3:powerpc (5.3.28-12) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11965 files and directories currently installed.) Preparing to unpack .../libgdbm3_1.8.3-14_powerpc.deb ... Unpacking libgdbm3:powerpc (1.8.3-14) over (1.8.3-13.1) ... Preparing to unpack .../zlib1g_1%3a1.2.8.dfsg-2ubuntu5_powerpc.deb ... Unpacking zlib1g:powerpc (1:1.2.8.dfsg-2ubuntu5) over (1:1.2.8.dfsg-2ubuntu4) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... Setting up zlib1g:powerpc (1:1.2.8.dfsg-2ubuntu5) ... Processing triggers for libc-bin (2.23-0ubuntu3) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11965 files and directories currently installed.) Preparing to unpack .../init-system-helpers_1.42_all.deb ... Unpacking init-system-helpers (1.42) over (1.29ubuntu1) ... Setting up init-system-helpers (1.42) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11969 files and directories currently installed.) Preparing to unpack .../sysvinit-utils_2.88dsf-59.8git1_powerpc.deb ... Unpacking sysvinit-utils (2.88dsf-59.8git1) over (2.88dsf-59.3ubuntu2) ... Replacing files in old package initscripts (2.88dsf-59.3ubuntu2) ... Preparing to unpack .../util-linux_2.28-5ubuntu2_powerpc.deb ... Unpacking util-linux (2.28-5ubuntu2) over (2.27.1-6ubuntu3) ... Setting up util-linux (2.28-5ubuntu2) ... Processing triggers for systemd (229-4ubuntu4) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11972 files and directories currently installed.) Preparing to unpack .../mount_2.28-5ubuntu2_powerpc.deb ... Unpacking mount (2.28-5ubuntu2) over (2.27.1-6ubuntu3) ... Setting up mount (2.28-5ubuntu2) ... (Reading database ... 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(Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11974 files and directories currently installed.) Preparing to unpack .../sed_4.2.2-7.1_powerpc.deb ... Unpacking sed (4.2.2-7.1) over (4.2.2-7) ... Setting up sed (4.2.2-7.1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11974 files and directories currently installed.) Preparing to unpack .../archives/init_1.42_powerpc.deb ... Unpacking init (1.42) over (1.29ubuntu1) ... Setting up init (1.42) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11974 files and directories currently installed.) Preparing to unpack .../libc-bin_2.23-1ubuntu1_powerpc.deb ... Unpacking libc-bin (2.23-1ubuntu1) over (2.23-0ubuntu3) ... Setting up libc-bin (2.23-1ubuntu1) ... Updating /etc/nsswitch.conf to current default. (Reading database ... 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(Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11974 files and directories currently installed.) Preparing to unpack .../liblzma5_5.1.1alpha+20120614-2.1ubuntu1_powerpc.deb ... Unpacking liblzma5:powerpc (5.1.1alpha+20120614-2.1ubuntu1) over (5.1.1alpha+20120614-2ubuntu2) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up liblzma5:powerpc (5.1.1alpha+20120614-2.1ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11974 files and directories currently installed.) Preparing to unpack .../libstdc++6_6.1.1-11ubuntu11_powerpc.deb ... Unpacking libstdc++6:powerpc (6.1.1-11ubuntu11) over (5.3.1-14ubuntu2) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libstdc++6:powerpc (6.1.1-11ubuntu11) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11974 files and directories currently installed.) Preparing to unpack .../libapt-pkg5.0_1.3~pre2ubuntu4_powerpc.deb ... Unpacking libapt-pkg5.0:powerpc (1.3~pre2ubuntu4) over (1.2.10ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libapt-pkg5.0:powerpc (1.3~pre2ubuntu4) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11974 files and directories currently installed.) Preparing to unpack .../ubuntu-keyring_2016.05.13_all.deb ... Unpacking ubuntu-keyring (2016.05.13) over (2012.05.19) ... Setting up ubuntu-keyring (2016.05.13) ... gpg: key 437D05B5: "Ubuntu Archive Automatic Signing Key " not changed gpg: key FBB75451: "Ubuntu CD Image Automatic Signing Key " not changed gpg: key C0B21F32: "Ubuntu Archive Automatic Signing Key (2012) " not changed gpg: key EFE21092: "Ubuntu CD Image Automatic Signing Key (2012) " not changed gpg: Total number processed: 4 gpg: unchanged: 4 (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11974 files and directories currently installed.) Preparing to unpack .../apt_1.3~pre2ubuntu4_powerpc.deb ... Unpacking apt (1.3~pre2ubuntu4) over (1.2.10ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up apt (1.3~pre2ubuntu4) ... Installing new version of config file /etc/cron.daily/apt-compat ... Installing new version of config file /etc/kernel/postinst.d/apt-auto-removal ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11971 files and directories currently installed.) Preparing to unpack .../debconf_1.5.59ubuntu1_all.deb ... Unpacking debconf (1.5.59ubuntu1) over (1.5.58ubuntu1) ... Setting up debconf (1.5.59ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11971 files and directories currently installed.) Preparing to unpack .../libgpg-error0_1.24-1_powerpc.deb ... Unpacking libgpg-error0:powerpc (1.24-1) over (1.21-2ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libgpg-error0:powerpc (1.24-1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11971 files and directories currently installed.) Preparing to unpack .../libgcrypt20_1.7.2-2_powerpc.deb ... Unpacking libgcrypt20:powerpc (1.7.2-2) over (1.6.5-2) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libgcrypt20:powerpc (1.7.2-2) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11971 files and directories currently installed.) Preparing to unpack .../libapparmor1_2.10.95-4ubuntu3_powerpc.deb ... Unpacking libapparmor1:powerpc (2.10.95-4ubuntu3) over (2.10.95-0ubuntu2) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libapparmor1:powerpc (2.10.95-4ubuntu3) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11972 files and directories currently installed.) Preparing to unpack .../libcap2_1%3a2.25-1_powerpc.deb ... Unpacking libcap2:powerpc (1:2.25-1) over (1:2.24-12) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libcap2:powerpc (1:2.25-1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11972 files and directories currently installed.) Preparing to unpack .../libudev1_231-1_powerpc.deb ... Unpacking libudev1:powerpc (231-1) over (229-4ubuntu4) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libudev1:powerpc (231-1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11972 files and directories currently installed.) Preparing to unpack .../libdevmapper1.02.1_2%3a1.02.130-1ubuntu1_powerpc.deb ... Unpacking libdevmapper1.02.1:powerpc (2:1.02.130-1ubuntu1) over (2:1.02.110-1ubuntu10) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libdevmapper1.02.1:powerpc (2:1.02.130-1ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11972 files and directories currently installed.) Preparing to unpack .../libcryptsetup4_2%3a1.7.2-0ubuntu1_powerpc.deb ... Unpacking libcryptsetup4:powerpc (2:1.7.2-0ubuntu1) over (2:1.6.6-5ubuntu2) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libcryptsetup4:powerpc (2:1.7.2-0ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11972 files and directories currently installed.) Preparing to unpack .../libidn11_1.33-1_powerpc.deb ... Unpacking libidn11:powerpc (1.33-1) over (1.32-3ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libidn11:powerpc (1.33-1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11972 files and directories currently installed.) Preparing to unpack .../libkmod2_22-1.1ubuntu1_powerpc.deb ... Unpacking libkmod2:powerpc (22-1.1ubuntu1) over (22-1ubuntu4) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libkmod2:powerpc (22-1.1ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11972 files and directories currently installed.) Preparing to unpack .../libmount1_2.28-5ubuntu2_powerpc.deb ... Unpacking libmount1:powerpc (2.28-5ubuntu2) over (2.27.1-6ubuntu3) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libmount1:powerpc (2.28-5ubuntu2) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11972 files and directories currently installed.) Preparing to unpack .../libseccomp2_2.3.1-2ubuntu2_powerpc.deb ... Unpacking libseccomp2:powerpc (2.3.1-2ubuntu2) over (2.2.3-3ubuntu3) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libseccomp2:powerpc (2.3.1-2ubuntu2) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11972 files and directories currently installed.) Preparing to unpack .../libcap2-bin_1%3a2.25-1_powerpc.deb ... Unpacking libcap2-bin (1:2.25-1) over (1:2.24-12) ... Setting up libcap2-bin (1:2.25-1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11973 files and directories currently installed.) Preparing to unpack .../libsystemd0_231-1_powerpc.deb ... Unpacking libsystemd0:powerpc (231-1) over (229-4ubuntu4) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libsystemd0:powerpc (231-1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11973 files and directories currently installed.) Preparing to unpack .../systemd_231-1_powerpc.deb ... Unpacking systemd (231-1) over (229-4ubuntu4) ... Setting up systemd (231-1) ... Installing new version of config file /etc/dbus-1/system.d/org.freedesktop.login1.conf ... Installing new version of config file /etc/dbus-1/system.d/org.freedesktop.systemd1.conf ... Installing new version of config file /etc/pam.d/systemd-user ... Installing new version of config file /etc/systemd/journald.conf ... Installing new version of config file /etc/systemd/logind.conf ... Installing new version of config file /etc/systemd/resolved.conf ... Installing new version of config file /etc/systemd/system.conf ... Installing new version of config file /etc/systemd/user.conf ... addgroup: The group `systemd-journal' already exists as a system group. Exiting. Removing obsolete conffile /etc/systemd/bootchart.conf ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11975 files and directories currently installed.) Preparing to unpack .../systemd-sysv_231-1_powerpc.deb ... Unpacking systemd-sysv (231-1) over (229-4ubuntu4) ... Setting up systemd-sysv (231-1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11975 files and directories currently installed.) Preparing to unpack .../libcomerr2_1.43.1-1_powerpc.deb ... Unpacking libcomerr2:powerpc (1.43.1-1) over (1.42.13-1ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libcomerr2:powerpc (1.43.1-1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11975 files and directories currently installed.) Preparing to unpack .../libdebconfclient0_0.213ubuntu1_powerpc.deb ... Unpacking libdebconfclient0:powerpc (0.213ubuntu1) over (0.198ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libdebconfclient0:powerpc (0.213ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11975 files and directories currently installed.) Preparing to unpack .../libncurses5_6.0+20160625-1ubuntu1_powerpc.deb ... Unpacking libncurses5:powerpc (6.0+20160625-1ubuntu1) over (6.0+20160213-1ubuntu1) ... Preparing to unpack .../libtinfo5_6.0+20160625-1ubuntu1_powerpc.deb ... Unpacking libtinfo5:powerpc (6.0+20160625-1ubuntu1) over (6.0+20160213-1ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libtinfo5:powerpc (6.0+20160625-1ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11976 files and directories currently installed.) Preparing to unpack .../libncursesw5_6.0+20160625-1ubuntu1_powerpc.deb ... Unpacking libncursesw5:powerpc (6.0+20160625-1ubuntu1) over (6.0+20160213-1ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libncursesw5:powerpc (6.0+20160625-1ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11976 files and directories currently installed.) Preparing to unpack .../libss2_1.43.1-1_powerpc.deb ... Unpacking libss2:powerpc (1.43.1-1) over (1.42.13-1ubuntu1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libss2:powerpc (1.43.1-1) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 11976 files and directories currently installed.) Preparing to unpack .../lsb-base_9.20160110ubuntu5_all.deb ... Unpacking lsb-base (9.20160110ubuntu5) over (9.20160110) ... Setting up lsb-base (9.20160110ubuntu5) ... (Reading database ... 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Preparing to unpack .../apt-transport-https_1.3~pre2ubuntu4_powerpc.deb ... Unpacking apt-transport-https (1.3~pre2ubuntu4) over (1.2.10ubuntu1) ... Selecting previously unselected package libpng16-16:powerpc. Preparing to unpack .../libpng16-16_1.6.23-1_powerpc.deb ... Unpacking libpng16-16:powerpc (1.6.23-1) ... Preparing to unpack .../openssl_1.0.2g-1ubuntu7_powerpc.deb ... Unpacking openssl (1.0.2g-1ubuntu7) over (1.0.2g-1ubuntu4) ... Preparing to unpack .../binutils_2.26.1-1ubuntu2_powerpc.deb ... Unpacking binutils (2.26.1-1ubuntu2) over (2.26-8ubuntu2) ... Preparing to unpack .../libisl15_0.17.1-1_powerpc.deb ... Unpacking libisl15:powerpc (0.17.1-1) over (0.16.1-1) ... Preparing to unpack .../libmpfr4_3.1.4-2_powerpc.deb ... Unpacking libmpfr4:powerpc (3.1.4-2) over (3.1.4-1) ... Selecting previously unselected package cpp-6. Preparing to unpack .../cpp-6_6.1.1-11ubuntu11_powerpc.deb ... Unpacking cpp-6 (6.1.1-11ubuntu11) ... 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Selecting previously unselected package libasan3:powerpc. Preparing to unpack .../libasan3_6.1.1-11ubuntu11_powerpc.deb ... Unpacking libasan3:powerpc (6.1.1-11ubuntu11) ... Selecting previously unselected package libgcc-6-dev:powerpc. Preparing to unpack .../libgcc-6-dev_6.1.1-11ubuntu11_powerpc.deb ... Unpacking libgcc-6-dev:powerpc (6.1.1-11ubuntu11) ... Selecting previously unselected package gcc-6. Preparing to unpack .../gcc-6_6.1.1-11ubuntu11_powerpc.deb ... Unpacking gcc-6 (6.1.1-11ubuntu11) ... Preparing to unpack .../gcc_4%3a6.1.1-1ubuntu2_powerpc.deb ... Removing old gcc doc directory. Unpacking gcc (4:6.1.1-1ubuntu2) over (4:5.3.1-1ubuntu1) ... Selecting previously unselected package libstdc++-6-dev:powerpc. Preparing to unpack .../libstdc++-6-dev_6.1.1-11ubuntu11_powerpc.deb ... Unpacking libstdc++-6-dev:powerpc (6.1.1-11ubuntu11) ... Selecting previously unselected package g++-6. Preparing to unpack .../g++-6_6.1.1-11ubuntu11_powerpc.deb ... Unpacking g++-6 (6.1.1-11ubuntu11) ... Preparing to unpack .../g++_4%3a6.1.1-1ubuntu2_powerpc.deb ... Unpacking g++ (4:6.1.1-1ubuntu2) over (4:5.3.1-1ubuntu1) ... Preparing to unpack .../optipng_0.7.6-1build1_powerpc.deb ... Unpacking optipng (0.7.6-1build1) over (0.7.6-1) ... Preparing to unpack .../pkgbinarymangler_130_all.deb ... Unpacking pkgbinarymangler (130) over (129) ... Preparing to unpack .../policyrcd-script-zg2_0.1-3_all.deb ... Unpacking policyrcd-script-zg2 (0.1-3) over (0.1-2) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Processing triggers for systemd (231-1) ... Setting up libc-dev-bin (2.23-1ubuntu1) ... Setting up linux-libc-dev:powerpc (4.4.0-34.53) ... Setting up libc6-dev:powerpc (2.23-1ubuntu1) ... Setting up bzip2 (1.0.6-8build1) ... Setting up perl-modules-5.22 (5.22.2-3) ... Setting up libgdbm3:powerpc (1.8.3-14) ... Setting up libperl5.22:powerpc (5.22.2-3) ... Setting up perl (5.22.2-3) ... Setting up sysvinit-utils (2.88dsf-59.8git1) ... Setting up libncurses5:powerpc (6.0+20160625-1ubuntu1) ... Setting up libprocps6:powerpc (2:3.3.12-1ubuntu2) ... Setting up procps (2:3.3.12-1ubuntu2) ... Installing new version of config file /etc/init.d/procps ... Installing new version of config file /etc/sysctl.conf ... Setting up tzdata (2016f-1) ... Current default time zone: 'Etc/UTC' Local time is now: Thu Aug 4 16:00:42 UTC 2016. Universal Time is now: Thu Aug 4 16:00:42 UTC 2016. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up dmsetup (2:1.02.130-1ubuntu1) ... Setting up libslang2:powerpc (2.3.0-2.3ubuntu1) ... Setting up libsqlite3-0:powerpc (3.13.0-1) ... Setting up libssl1.0.0:powerpc (1.0.2g-1ubuntu7) ... Setting up xz-utils (5.1.1alpha+20120614-2.1ubuntu1) ... Setting up libgmp10:powerpc (2:6.1.1+dfsg-1) ... Setting up libp11-kit0:powerpc (0.23.2-4) ... Setting up libtasn1-6:powerpc (4.8-1) ... Setting up libgnutls30:powerpc (3.4.14-1ubuntu1) ... Setting up libkrb5support0:powerpc (1.14.2+dfsg-1ubuntu1) ... Setting up libk5crypto3:powerpc (1.14.2+dfsg-1ubuntu1) ... Setting up libkeyutils1:powerpc (1.5.9-9ubuntu1) ... Setting up libkrb5-3:powerpc (1.14.2+dfsg-1ubuntu1) ... Setting up libgssapi-krb5-2:powerpc (1.14.2+dfsg-1ubuntu1) ... Setting up libsasl2-modules-db:powerpc (2.1.26.dfsg1-15) ... Setting up libsasl2-2:powerpc (2.1.26.dfsg1-15) ... Setting up libldap-2.4-2:powerpc (2.4.42+dfsg-2ubuntu4) ... Setting up librtmp1:powerpc (2.4+20151223.gitfa8646d.1-1) ... Setting up libcurl3-gnutls:powerpc (7.50.1-1ubuntu1) ... Setting up apt-transport-https (1.3~pre2ubuntu4) ... Setting up libpng16-16:powerpc (1.6.23-1) ... Setting up openssl (1.0.2g-1ubuntu7) ... Setting up binutils (2.26.1-1ubuntu2) ... Setting up libisl15:powerpc (0.17.1-1) ... Setting up libmpfr4:powerpc (3.1.4-2) ... Setting up cpp-6 (6.1.1-11ubuntu11) ... Setting up cpp (4:6.1.1-1ubuntu2) ... Setting up libgomp1:powerpc (6.1.1-11ubuntu11) ... Setting up libatomic1:powerpc (6.1.1-11ubuntu11) ... Setting up gcc-5-base:powerpc (5.4.0-6ubuntu1) ... Setting up libasan2:powerpc (5.4.0-6ubuntu1) ... Setting up libubsan0:powerpc (6.1.1-11ubuntu11) ... Setting up cpp-5 (5.4.0-6ubuntu1) ... Setting up libcc1-0:powerpc (6.1.1-11ubuntu11) ... Setting up libgcc-5-dev:powerpc (5.4.0-6ubuntu1) ... Setting up gcc-5 (5.4.0-6ubuntu1) ... Setting up libstdc++-5-dev:powerpc (5.4.0-6ubuntu1) ... Setting up g++-5 (5.4.0-6ubuntu1) ... Setting up libdpkg-perl (1.18.9ubuntu2) ... Setting up make (4.1-9) ... Setting up dpkg-dev (1.18.9ubuntu2) ... Setting up libasan3:powerpc (6.1.1-11ubuntu11) ... Setting up libgcc-6-dev:powerpc (6.1.1-11ubuntu11) ... Setting up gcc-6 (6.1.1-11ubuntu11) ... Setting up gcc (4:6.1.1-1ubuntu2) ... Setting up libstdc++-6-dev:powerpc (6.1.1-11ubuntu11) ... Setting up g++-6 (6.1.1-11ubuntu11) ... Setting up g++ (4:6.1.1-1ubuntu2) ... Setting up optipng (0.7.6-1build1) ... Setting up pkgbinarymangler (130) ... Setting up policyrcd-script-zg2 (0.1-3) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Processing triggers for systemd (231-1) ... RUN: /usr/share/launchpad-buildd/slavebin/sbuild-package ['sbuild-package', 'PACKAGEBUILD-10560678', 'powerpc', 'yakkety-proposed', '-c', 'chroot:autobuild', '--arch=powerpc', '--dist=yakkety-proposed', '--purge=never', '--nolog', 'molds_0.3.1-1build5.dsc'] Initiating build PACKAGEBUILD-10560678 with 8 jobs across 8 processor cores. Kernel reported to sbuild: 4.4.0-31-powerpc64-smp #50~14.04.1-Ubuntu SMP Wed Jul 13 01:32:29 UTC 2016 ppc sbuild (Debian sbuild) 0.65.2 (24 Mar 2015) on denneed04.buildd ╔══════════════════════════════════════════════════════════════════════════════╗ ║ molds 0.3.1-1build5 (powerpc) 04 Aug 2016 12:00 ║ ╚══════════════════════════════════════════════════════════════════════════════╝ Package: molds Version: 0.3.1-1build5 Source Version: 0.3.1-1build5 Distribution: yakkety-proposed Machine Architecture: powerpc Host Architecture: powerpc Build Architecture: powerpc I: NOTICE: Log filtering will replace 'build/molds-3Dc63Q/molds-0.3.1' with '«PKGBUILDDIR»' I: NOTICE: Log filtering will replace 'build/molds-3Dc63Q' with '«BUILDDIR»' I: NOTICE: Log filtering will replace 'home/buildd/build-PACKAGEBUILD-10560678/chroot-autobuild' with '«CHROOT»' ┌──────────────────────────────────────────────────────────────────────────────┐ │ Fetch source files │ └──────────────────────────────────────────────────────────────────────────────┘ Local sources ───────────── molds_0.3.1-1build5.dsc exists in .; copying to chroot Check architectures ─────────────────── sh: 1: gcc: not found sbuild: warning: couldn't determine gcc system type, falling back to default (native compilation) Check dependencies ────────────────── Merged Build-Depends: build-essential, fakeroot Filtered Build-Depends: build-essential, fakeroot dpkg-deb: building package 'sbuild-build-depends-core-dummy' in '/«BUILDDIR»/resolver-RVZM9p/apt_archive/sbuild-build-depends-core-dummy.deb'. Ign:1 copy:/«BUILDDIR»/resolver-RVZM9p/apt_archive ./ InRelease Get:2 copy:/«BUILDDIR»/resolver-RVZM9p/apt_archive ./ Release [2119 B] Ign:3 copy:/«BUILDDIR»/resolver-RVZM9p/apt_archive ./ Release.gpg Get:4 copy:/«BUILDDIR»/resolver-RVZM9p/apt_archive ./ Sources [208 B] Get:5 copy:/«BUILDDIR»/resolver-RVZM9p/apt_archive ./ Packages [528 B] Fetched 2855 B in 0s (218 kB/s) Reading package lists... W: The repository 'copy:/«BUILDDIR»/resolver-RVZM9p/apt_archive ./ Release' is not signed. Reading package lists... ┌──────────────────────────────────────────────────────────────────────────────┐ │ Install core build dependencies (apt-based resolver) │ └──────────────────────────────────────────────────────────────────────────────┘ Installing build dependencies Reading package lists... Building dependency tree... Reading state information... The following packages were automatically installed and are no longer required: g++-5 libprocps4 libstdc++-5-dev Use 'sudo apt autoremove' to remove them. The following NEW packages will be installed: sbuild-build-depends-core-dummy 0 upgraded, 1 newly installed, 0 to remove and 0 not upgraded. Need to get 772 B of archives. After this operation, 0 B of additional disk space will be used. WARNING: The following packages cannot be authenticated! sbuild-build-depends-core-dummy Authentication warning overridden. Get:1 copy:/«BUILDDIR»/resolver-RVZM9p/apt_archive ./ sbuild-build-depends-core-dummy 0.invalid.0 [772 B] debconf: delaying package configuration, since apt-utils is not installed Fetched 772 B in 0s (0 B/s) Selecting previously unselected package sbuild-build-depends-core-dummy. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 12955 files and directories currently installed.) Preparing to unpack .../sbuild-build-depends-core-dummy_0.invalid.0_powerpc.deb ... Unpacking sbuild-build-depends-core-dummy (0.invalid.0) ... Setting up sbuild-build-depends-core-dummy (0.invalid.0) ... Merged Build-Depends: base-files, base-passwd, bash, bsdutils, coreutils, dash, debianutils, diffutils, dpkg, e2fsprogs, findutils, grep, gzip, hostname, init, libc-bin, login, mount, ncurses-base, ncurses-bin, perl-base, sed, tar, util-linux, libc6-dev | libc-dev, gcc (>= 4:5.2), g++ (>= 4:5.2), make, dpkg-dev (>= 1.17.11), debhelper (>= 7.0.50~), ruby, gawk, libopenblas-dev, liblapacke-dev, libblas-dev, libboost-dev, libboost-mpi-dev, libboost-serialization-dev, libboost-thread-dev, mpi-default-bin, mpi-default-dev Filtered Build-Depends: base-files, base-passwd, bash, bsdutils, coreutils, dash, debianutils, diffutils, dpkg, e2fsprogs, findutils, grep, gzip, hostname, init, libc-bin, login, mount, ncurses-base, ncurses-bin, perl-base, sed, tar, util-linux, libc6-dev | libc-dev, gcc (>= 4:5.2), g++ (>= 4:5.2), make, dpkg-dev (>= 1.17.11), debhelper (>= 7.0.50~), ruby, gawk, libopenblas-dev, liblapacke-dev, libblas-dev, libboost-dev, libboost-mpi-dev, libboost-serialization-dev, libboost-thread-dev, mpi-default-bin, mpi-default-dev dpkg-deb: building package 'sbuild-build-depends-molds-dummy' in '/«BUILDDIR»/resolver-XDoKqY/apt_archive/sbuild-build-depends-molds-dummy.deb'. Ign:1 copy:/«BUILDDIR»/resolver-XDoKqY/apt_archive ./ InRelease Get:2 copy:/«BUILDDIR»/resolver-XDoKqY/apt_archive ./ Release [2119 B] Ign:3 copy:/«BUILDDIR»/resolver-XDoKqY/apt_archive ./ Release.gpg Get:4 copy:/«BUILDDIR»/resolver-XDoKqY/apt_archive ./ Sources [486 B] Get:5 copy:/«BUILDDIR»/resolver-XDoKqY/apt_archive ./ Packages [760 B] Fetched 3365 B in 0s (202 kB/s) Reading package lists... W: The repository 'copy:/«BUILDDIR»/resolver-XDoKqY/apt_archive ./ Release' is not signed. Reading package lists... ┌──────────────────────────────────────────────────────────────────────────────┐ │ Install molds build dependencies (apt-based resolver) │ └──────────────────────────────────────────────────────────────────────────────┘ Installing build dependencies Reading package lists... Building dependency tree... Reading state information... The following packages were automatically installed and are no longer required: g++-5 libprocps4 Use 'sudo apt autoremove' to remove them. The following additional packages will be installed: autoconf automake autopoint autotools-dev bsdmainutils debhelper dh-autoreconf dh-strip-nondeterminism file gawk gettext gettext-base gfortran gfortran-6 groff-base intltool-debian libarchive-zip-perl libasprintf0v5 libblas-common libblas-dev libblas3 libboost-atomic1.61-dev libboost-atomic1.61.0 libboost-chrono1.61-dev libboost-chrono1.61.0 libboost-date-time1.61-dev libboost-date-time1.61.0 libboost-dev libboost-mpi-dev libboost-mpi1.61-dev libboost-mpi1.61.0 libboost-serialization-dev libboost-serialization1.61-dev libboost-serialization1.61.0 libboost-system1.61-dev libboost-system1.61.0 libboost-thread-dev libboost-thread1.61-dev libboost-thread1.61.0 libboost1.61-dev libcroco3 libfile-stripnondeterminism-perl libgfortran-6-dev libgfortran3 libglib2.0-0 libhwloc-dev libhwloc-plugins libhwloc5 libibverbs-dev libibverbs1 libicu57 liblapacke liblapacke-dev libltdl-dev libltdl7 libmagic1 libnuma-dev libnuma1 libopenblas-base libopenblas-dev libopenmpi-dev libopenmpi1.10 libpciaccess0 libpipeline1 libruby2.3 libsigsegv2 libtimedate-perl libtmglib-dev libtmglib3 libtool libunistring0 libxml2 libyaml-0-2 m4 man-db mpi-default-bin mpi-default-dev ocl-icd-libopencl1 openmpi-bin openmpi-common po-debconf rake ruby ruby-did-you-mean ruby-minitest ruby-net-telnet ruby-power-assert ruby-test-unit ruby2.3 rubygems-integration Suggested packages: autoconf-archive gnu-standards autoconf-doc wamerican | wordlist whois vacation dh-make gawk-doc gettext-doc gfortran-multilib gfortran-doc gfortran-6-multilib gfortran-6-doc libgfortran3-dbg libcoarrays-dev groff liblapack-doc-man liblapack-doc libboost-doc libboost-graph1.61-dev libboost1.61-doc libboost-context1.61-dev libboost-coroutine1.61-dev libboost-exception1.61-dev libboost-filesystem1.61-dev libboost-graph-parallel1.61-dev libboost-iostreams1.61-dev libboost-locale1.61-dev libboost-log1.61-dev libboost-math1.61-dev libboost-mpi-python1.61-dev libboost-program-options1.61-dev libboost-python1.61-dev libboost-random1.61-dev libboost-regex1.61-dev libboost-signals1.61-dev libboost-test1.61-dev libboost-timer1.61-dev libboost-wave1.61-dev libboost1.61-tools-dev libmpfrc++-dev libntl-dev libhwloc-contrib-plugins libtool-doc opennmpi-doc pciutils gcj-jdk less www-browser opencl-icd libmail-box-perl ri ruby-dev bundler Recommended packages: curl | wget | lynx-cur libasprintf-dev libgettextpo-dev libglib2.0-data shared-mime-info xdg-user-dirs xml-core libmail-sendmail-perl zip fonts-lato libjs-jquery The following NEW packages will be installed: autoconf automake autopoint autotools-dev bsdmainutils debhelper dh-autoreconf dh-strip-nondeterminism file gawk gettext gettext-base gfortran gfortran-6 groff-base intltool-debian libarchive-zip-perl libasprintf0v5 libblas-common libblas-dev libblas3 libboost-atomic1.61-dev libboost-atomic1.61.0 libboost-chrono1.61-dev libboost-chrono1.61.0 libboost-date-time1.61-dev libboost-date-time1.61.0 libboost-dev libboost-mpi-dev libboost-mpi1.61-dev libboost-mpi1.61.0 libboost-serialization-dev libboost-serialization1.61-dev libboost-serialization1.61.0 libboost-system1.61-dev libboost-system1.61.0 libboost-thread-dev libboost-thread1.61-dev libboost-thread1.61.0 libboost1.61-dev libcroco3 libfile-stripnondeterminism-perl libgfortran-6-dev libgfortran3 libglib2.0-0 libhwloc-dev libhwloc-plugins libhwloc5 libibverbs-dev libibverbs1 libicu57 liblapacke liblapacke-dev libltdl-dev libltdl7 libmagic1 libnuma-dev libnuma1 libopenblas-base libopenblas-dev libopenmpi-dev libopenmpi1.10 libpciaccess0 libpipeline1 libruby2.3 libsigsegv2 libtimedate-perl libtmglib-dev libtmglib3 libtool libunistring0 libxml2 libyaml-0-2 m4 man-db mpi-default-bin mpi-default-dev ocl-icd-libopencl1 openmpi-bin openmpi-common po-debconf rake ruby ruby-did-you-mean ruby-minitest ruby-net-telnet ruby-power-assert ruby-test-unit ruby2.3 rubygems-integration sbuild-build-depends-molds-dummy 0 upgraded, 91 newly installed, 0 to remove and 0 not upgraded. Need to get 63.4 MB of archives. After this operation, 391 MB of additional disk space will be used. WARNING: The following packages cannot be authenticated! sbuild-build-depends-molds-dummy Authentication warning overridden. Get:1 copy:/«BUILDDIR»/resolver-XDoKqY/apt_archive ./ sbuild-build-depends-molds-dummy 0.invalid.0 [998 B] Get:2 http://ftpmaster.internal/ubuntu yakkety/main powerpc groff-base powerpc 1.22.3-8 [1194 kB] Get:3 http://ftpmaster.internal/ubuntu yakkety/main powerpc bsdmainutils powerpc 9.0.6ubuntu3 [172 kB] Get:4 http://ftpmaster.internal/ubuntu yakkety/main powerpc libpipeline1 powerpc 1.4.1-2 [24.2 kB] Get:5 http://ftpmaster.internal/ubuntu yakkety/main powerpc man-db powerpc 2.7.5-1 [835 kB] Get:6 http://ftpmaster.internal/ubuntu yakkety/main powerpc libsigsegv2 powerpc 2.10-5 [13.6 kB] Get:7 http://ftpmaster.internal/ubuntu yakkety/main powerpc gawk powerpc 1:4.1.3+dfsg-0.1 [353 kB] Get:8 http://ftpmaster.internal/ubuntu yakkety/main powerpc libunistring0 powerpc 0.9.3-5.2ubuntu1 [254 kB] Get:9 http://ftpmaster.internal/ubuntu yakkety/main powerpc libyaml-0-2 powerpc 0.1.6-3 [41.9 kB] Get:10 http://ftpmaster.internal/ubuntu yakkety/main powerpc libmagic1 powerpc 1:5.28-2ubuntu1 [232 kB] Get:11 http://ftpmaster.internal/ubuntu yakkety/main powerpc file powerpc 1:5.28-2ubuntu1 [21.7 kB] Get:12 http://ftpmaster.internal/ubuntu yakkety/main powerpc libasprintf0v5 powerpc 0.19.7-2ubuntu3 [6592 B] Get:13 http://ftpmaster.internal/ubuntu yakkety/main powerpc gettext-base powerpc 0.19.7-2ubuntu3 [44.9 kB] Get:14 http://ftpmaster.internal/ubuntu yakkety/main powerpc libglib2.0-0 powerpc 2.49.2-2 [969 kB] Get:15 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libicu57 powerpc 57.1-2 [7478 kB] Get:16 http://ftpmaster.internal/ubuntu yakkety/main powerpc libnuma1 powerpc 2.0.11-1ubuntu1 [19.3 kB] Get:17 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libxml2 powerpc 2.9.4+dfsg1-1 [574 kB] Get:18 http://ftpmaster.internal/ubuntu yakkety/main powerpc m4 powerpc 1.4.17-5 [185 kB] Get:19 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc autoconf all 2.69-10 [321 kB] Get:20 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc autotools-dev all 20160430.1 [39.6 kB] Get:21 http://ftpmaster.internal/ubuntu yakkety/main powerpc automake all 1:1.15-4ubuntu1 [510 kB] Get:22 http://ftpmaster.internal/ubuntu yakkety/main powerpc autopoint all 0.19.7-2ubuntu3 [406 kB] Get:23 http://ftpmaster.internal/ubuntu yakkety/main powerpc libcroco3 powerpc 0.6.11-1 [69.3 kB] Get:24 http://ftpmaster.internal/ubuntu yakkety/main powerpc gettext powerpc 0.19.7-2ubuntu3 [1013 kB] Get:25 http://ftpmaster.internal/ubuntu yakkety/main powerpc intltool-debian all 0.35.0+20060710.4 [24.9 kB] Get:26 http://ftpmaster.internal/ubuntu yakkety/main powerpc po-debconf all 1.0.19 [234 kB] Get:27 http://ftpmaster.internal/ubuntu yakkety/main powerpc libarchive-zip-perl all 1.58-1 [84.0 kB] Get:28 http://ftpmaster.internal/ubuntu yakkety/main powerpc libfile-stripnondeterminism-perl all 0.022-1 [11.7 kB] Get:29 http://ftpmaster.internal/ubuntu yakkety/main powerpc libtimedate-perl all 2.3000-2 [37.5 kB] Get:30 http://ftpmaster.internal/ubuntu yakkety/main powerpc dh-strip-nondeterminism all 0.022-1 [4856 B] Get:31 http://ftpmaster.internal/ubuntu yakkety/main powerpc libtool all 2.4.6-1 [194 kB] Get:32 http://ftpmaster.internal/ubuntu yakkety/main powerpc dh-autoreconf all 12 [15.8 kB] Get:33 http://ftpmaster.internal/ubuntu yakkety/main powerpc debhelper all 9.20160709ubuntu1 [707 kB] Get:34 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libgfortran3 powerpc 6.1.1-11ubuntu11 [201 kB] Get:35 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libgfortran-6-dev powerpc 6.1.1-11ubuntu11 [241 kB] Get:36 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc gfortran-6 powerpc 6.1.1-11ubuntu11 [28.3 MB] Get:37 http://ftpmaster.internal/ubuntu yakkety/main powerpc gfortran powerpc 4:6.1.1-1ubuntu2 [1272 B] Get:38 http://ftpmaster.internal/ubuntu yakkety/main powerpc libblas-common powerpc 3.6.0-2ubuntu2 [5348 B] Get:39 http://ftpmaster.internal/ubuntu yakkety/main powerpc libblas3 powerpc 3.6.0-2ubuntu2 [94.7 kB] Get:40 http://ftpmaster.internal/ubuntu yakkety/main powerpc libblas-dev powerpc 3.6.0-2ubuntu2 [103 kB] Get:41 http://ftpmaster.internal/ubuntu yakkety/main powerpc libboost1.61-dev powerpc 1.61.0+dfsg-2.1 [6821 kB] Get:42 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libboost-atomic1.61.0 powerpc 1.61.0+dfsg-2.1 [8372 B] Get:43 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libboost-atomic1.61-dev powerpc 1.61.0+dfsg-2.1 [5112 B] Get:44 http://ftpmaster.internal/ubuntu yakkety/main powerpc libboost-system1.61.0 powerpc 1.61.0+dfsg-2.1 [10.4 kB] Get:45 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libboost-chrono1.61.0 powerpc 1.61.0+dfsg-2.1 [12.1 kB] Get:46 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libboost-chrono1.61-dev powerpc 1.61.0+dfsg-2.1 [12.2 kB] Get:47 http://ftpmaster.internal/ubuntu yakkety/main powerpc libboost-date-time1.61.0 powerpc 1.61.0+dfsg-2.1 [20.4 kB] Get:48 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libboost-serialization1.61.0 powerpc 1.61.0+dfsg-2.1 [96.5 kB] Get:49 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libboost-serialization1.61-dev powerpc 1.61.0+dfsg-2.1 [130 kB] Get:50 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libboost-date-time1.61-dev powerpc 1.61.0+dfsg-2.1 [25.4 kB] Get:51 http://ftpmaster.internal/ubuntu yakkety-proposed/main powerpc libboost-dev powerpc 1.61.0.0ubuntu1 [3048 B] Get:52 http://ftpmaster.internal/ubuntu yakkety/main powerpc libltdl7 powerpc 2.4.6-1 [37.1 kB] Get:53 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libhwloc5 powerpc 1.11.3-2 [86.1 kB] Get:54 http://ftpmaster.internal/ubuntu yakkety/main powerpc libibverbs1 powerpc 1.1.8-1.1ubuntu2 [23.4 kB] Get:55 http://ftpmaster.internal/ubuntu yakkety/main powerpc libpciaccess0 powerpc 0.13.4-1 [17.1 kB] Get:56 http://ftpmaster.internal/ubuntu yakkety/main powerpc ocl-icd-libopencl1 powerpc 2.2.9-1 [29.0 kB] Get:57 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libhwloc-plugins powerpc 1.11.3-2 [11.5 kB] Get:58 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libopenmpi1.10 powerpc 1.10.3-3ubuntu1 [1581 kB] Get:59 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libboost-mpi1.61.0 powerpc 1.61.0+dfsg-2.1 [45.4 kB] Get:60 http://ftpmaster.internal/ubuntu yakkety/universe powerpc openmpi-common all 1.10.3-3ubuntu1 [131 kB] Get:61 http://ftpmaster.internal/ubuntu yakkety/main powerpc libibverbs-dev powerpc 1.1.8-1.1ubuntu2 [75.9 kB] Get:62 http://ftpmaster.internal/ubuntu yakkety/main powerpc libnuma-dev powerpc 2.0.11-1ubuntu1 [30.2 kB] Get:63 http://ftpmaster.internal/ubuntu yakkety/main powerpc libltdl-dev powerpc 2.4.6-1 [161 kB] Get:64 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libhwloc-dev powerpc 1.11.3-2 [144 kB] Get:65 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libopenmpi-dev powerpc 1.10.3-3ubuntu1 [534 kB] Get:66 http://ftpmaster.internal/ubuntu yakkety/universe powerpc mpi-default-dev powerpc 1.6 [3972 B] Get:67 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libboost-mpi1.61-dev powerpc 1.61.0+dfsg-2.1 [122 kB] Get:68 http://ftpmaster.internal/ubuntu yakkety-proposed/universe powerpc libboost-mpi-dev powerpc 1.61.0.0ubuntu1 [2784 B] Get:69 http://ftpmaster.internal/ubuntu yakkety-proposed/universe powerpc libboost-serialization-dev powerpc 1.61.0.0ubuntu1 [2940 B] Get:70 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libboost-system1.61-dev powerpc 1.61.0+dfsg-2.1 [9108 B] Get:71 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libboost-thread1.61.0 powerpc 1.61.0+dfsg-2.1 [44.7 kB] Get:72 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libboost-thread1.61-dev powerpc 1.61.0+dfsg-2.1 [45.6 kB] Get:73 http://ftpmaster.internal/ubuntu yakkety-proposed/universe powerpc libboost-thread-dev powerpc 1.61.0.0ubuntu1 [2728 B] Get:74 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libopenblas-base powerpc 0.2.18-1ubuntu1 [2532 kB] Get:75 http://ftpmaster.internal/ubuntu yakkety/main powerpc libtmglib3 powerpc 3.6.0-2ubuntu2 [91.7 kB] Get:76 http://ftpmaster.internal/ubuntu yakkety/main powerpc liblapacke powerpc 3.6.0-2ubuntu2 [251 kB] Get:77 http://ftpmaster.internal/ubuntu yakkety/universe powerpc libopenblas-dev powerpc 0.2.18-1ubuntu1 [1713 kB] Get:78 http://ftpmaster.internal/ubuntu yakkety/main powerpc libtmglib-dev powerpc 3.6.0-2ubuntu2 [99.0 kB] Get:79 http://ftpmaster.internal/ubuntu yakkety/main powerpc liblapacke-dev powerpc 3.6.0-2ubuntu2 [229 kB] Get:80 http://ftpmaster.internal/ubuntu yakkety/universe powerpc openmpi-bin powerpc 1.10.3-3ubuntu1 [91.0 kB] Get:81 http://ftpmaster.internal/ubuntu yakkety/main powerpc rubygems-integration all 1.10 [4966 B] Get:82 http://ftpmaster.internal/ubuntu yakkety/main powerpc ruby-did-you-mean all 1.0.0-2 [8390 B] Get:83 http://ftpmaster.internal/ubuntu yakkety/main powerpc ruby-minitest all 5.9.0-1 [37.0 kB] Get:84 http://ftpmaster.internal/ubuntu yakkety/main powerpc ruby-net-telnet all 0.1.1-2 [12.6 kB] Get:85 http://ftpmaster.internal/ubuntu yakkety/main powerpc ruby-power-assert all 0.3.0-1 [7952 B] Get:86 http://ftpmaster.internal/ubuntu yakkety/main powerpc ruby-test-unit all 3.1.7-2 [60.3 kB] Get:87 http://ftpmaster.internal/ubuntu yakkety/main powerpc libruby2.3 powerpc 2.3.1-5 [2796 kB] Get:88 http://ftpmaster.internal/ubuntu yakkety/main powerpc ruby2.3 powerpc 2.3.1-5 [41.0 kB] Get:89 http://ftpmaster.internal/ubuntu yakkety/main powerpc ruby powerpc 1:2.3.0+4 [5464 B] Get:90 http://ftpmaster.internal/ubuntu yakkety/main powerpc rake all 10.5.0-2 [48.2 kB] Get:91 http://ftpmaster.internal/ubuntu yakkety/universe powerpc mpi-default-bin powerpc 1.6 [3198 B] debconf: delaying package configuration, since apt-utils is not installed Fetched 63.4 MB in 1min 14s (853 kB/s) Selecting previously unselected package groff-base. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 12955 files and directories currently installed.) Preparing to unpack .../groff-base_1.22.3-8_powerpc.deb ... Unpacking groff-base (1.22.3-8) ... Selecting previously unselected package bsdmainutils. Preparing to unpack .../bsdmainutils_9.0.6ubuntu3_powerpc.deb ... Unpacking bsdmainutils (9.0.6ubuntu3) ... Selecting previously unselected package libpipeline1:powerpc. Preparing to unpack .../libpipeline1_1.4.1-2_powerpc.deb ... 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Preparing to unpack .../sbuild-build-depends-molds-dummy_0.invalid.0_powerpc.deb ... Unpacking sbuild-build-depends-molds-dummy (0.invalid.0) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... Setting up libibverbs1 (1.1.8-1.1ubuntu2) ... Setting up libboost-system1.61.0:powerpc (1.61.0+dfsg-2.1) ... Setting up libarchive-zip-perl (1.58-1) ... Setting up libtimedate-perl (2.3000-2) ... Setting up libblas-common (3.6.0-2ubuntu2) ... Setting up libboost-date-time1.61.0:powerpc (1.61.0+dfsg-2.1) ... Setting up libnuma1:powerpc (2.0.11-1ubuntu1) ... Setting up libgfortran3:powerpc (6.1.1-11ubuntu11) ... Setting up groff-base (1.22.3-8) ... Setting up libglib2.0-0:powerpc (2.49.2-2) ... No schema files found: doing nothing. Setting up libgfortran-6-dev:powerpc (6.1.1-11ubuntu11) ... Setting up libpipeline1:powerpc (1.4.1-2) ... Setting up m4 (1.4.17-5) ... Setting up gawk (1:4.1.3+dfsg-0.1) ... Setting up libicu57:powerpc (57.1-2) ... Setting up libboost1.61-dev:powerpc (1.61.0+dfsg-2.1) ... Setting up libxml2:powerpc (2.9.4+dfsg1-1) ... Setting up libmagic1:powerpc (1:5.28-2ubuntu1) ... Setting up libcroco3:powerpc (0.6.11-1) ... Setting up libboost-atomic1.61.0:powerpc (1.61.0+dfsg-2.1) ... Setting up ruby-did-you-mean (1.0.0-2) ... Setting up libyaml-0-2:powerpc (0.1.6-3) ... Setting up libboost-atomic1.61-dev:powerpc (1.61.0+dfsg-2.1) ... Setting up libblas3 (3.6.0-2ubuntu2) ... update-alternatives: using /usr/lib/libblas/libblas.so.3 to provide /usr/lib/libblas.so.3 (libblas.so.3) in auto mode Setting up openmpi-common (1.10.3-3ubuntu1) ... Setting up autotools-dev (20160430.1) ... Setting up libunistring0:powerpc (0.9.3-5.2ubuntu1) ... Setting up libasprintf0v5:powerpc (0.19.7-2ubuntu3) ... Setting up libltdl7:powerpc (2.4.6-1) ... Setting up ruby-net-telnet (0.1.1-2) ... Setting up rubygems-integration (1.10) ... Setting up libpciaccess0:powerpc (0.13.4-1) ... Setting up libboost-chrono1.61.0:powerpc (1.61.0+dfsg-2.1) ... Setting up libboost-dev:powerpc (1.61.0.0ubuntu1) ... Setting up libnuma-dev:powerpc (2.0.11-1ubuntu1) ... Setting up ocl-icd-libopencl1:powerpc (2.2.9-1) ... Setting up bsdmainutils (9.0.6ubuntu3) ... update-alternatives: using /usr/bin/bsd-write to provide /usr/bin/write (write) in auto mode update-alternatives: using /usr/bin/bsd-from to provide /usr/bin/from (from) in auto mode Setting up ruby-minitest (5.9.0-1) ... Setting up libboost-serialization1.61.0:powerpc (1.61.0+dfsg-2.1) ... Setting up libibverbs-dev (1.1.8-1.1ubuntu2) ... Setting up autopoint (0.19.7-2ubuntu3) ... Setting up ruby-power-assert (0.3.0-1) ... Setting up libfile-stripnondeterminism-perl (0.022-1) ... Setting up libopenblas-base (0.2.18-1ubuntu1) ... update-alternatives: using /usr/lib/openblas-base/libblas.so.3 to provide /usr/lib/libblas.so.3 (libblas.so.3) in auto mode update-alternatives: using /usr/lib/openblas-base/liblapack.so.3 to provide /usr/lib/liblapack.so.3 (liblapack.so.3) in auto mode Setting up libboost-system1.61-dev:powerpc (1.61.0+dfsg-2.1) ... Setting up libboost-thread1.61.0:powerpc (1.61.0+dfsg-2.1) ... Setting up gfortran-6 (6.1.1-11ubuntu11) ... Setting up libtmglib3 (3.6.0-2ubuntu2) ... Setting up libltdl-dev:powerpc (2.4.6-1) ... Setting up ruby-test-unit (3.1.7-2) ... Setting up libboost-serialization1.61-dev:powerpc (1.61.0+dfsg-2.1) ... Setting up gettext-base (0.19.7-2ubuntu3) ... Setting up autoconf (2.69-10) ... Setting up file (1:5.28-2ubuntu1) ... Setting up libhwloc5:powerpc (1.11.3-2) ... Setting up libboost-chrono1.61-dev:powerpc (1.61.0+dfsg-2.1) ... Setting up libhwloc-plugins (1.11.3-2) ... Setting up libboost-date-time1.61-dev:powerpc (1.61.0+dfsg-2.1) ... Setting up automake (1:1.15-4ubuntu1) ... update-alternatives: using /usr/bin/automake-1.15 to provide /usr/bin/automake (automake) in auto mode Setting up liblapacke (3.6.0-2ubuntu2) ... Setting up man-db (2.7.5-1) ... Not building database; man-db/auto-update is not 'true'. Setting up libtool (2.4.6-1) ... Setting up gfortran (4:6.1.1-1ubuntu2) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode Setting up libboost-serialization-dev:powerpc (1.61.0.0ubuntu1) ... Setting up libboost-thread1.61-dev:powerpc (1.61.0+dfsg-2.1) ... Setting up libboost-thread-dev:powerpc (1.61.0.0ubuntu1) ... Setting up libhwloc-dev:powerpc (1.11.3-2) ... Setting up gettext (0.19.7-2ubuntu3) ... Setting up libblas-dev (3.6.0-2ubuntu2) ... update-alternatives: using /usr/lib/libblas/libblas.so to provide /usr/lib/libblas.so (libblas.so) in auto mode Setting up libopenmpi1.10 (1.10.3-3ubuntu1) ... Setting up intltool-debian (0.35.0+20060710.4) ... Setting up libopenblas-dev (0.2.18-1ubuntu1) ... update-alternatives: using /usr/lib/openblas-base/libblas.so to provide /usr/lib/libblas.so (libblas.so) in auto mode update-alternatives: using /usr/lib/openblas-base/liblapack.so to provide /usr/lib/liblapack.so (liblapack.so) in auto mode Setting up libtmglib-dev (3.6.0-2ubuntu2) ... Setting up po-debconf (1.0.19) ... Setting up libboost-mpi1.61.0 (1.61.0+dfsg-2.1) ... Setting up libopenmpi-dev (1.10.3-3ubuntu1) ... update-alternatives: using /usr/lib/openmpi/include to provide /usr/include/mpi (mpi) in auto mode Setting up liblapacke-dev (3.6.0-2ubuntu2) ... Setting up openmpi-bin (1.10.3-3ubuntu1) ... update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode Setting up mpi-default-dev (1.6) ... Setting up mpi-default-bin (1.6) ... Setting up libboost-mpi1.61-dev (1.61.0+dfsg-2.1) ... Setting up libboost-mpi-dev (1.61.0.0ubuntu1) ... Setting up dh-autoreconf (12) ... Setting up rake (10.5.0-2) ... Setting up dh-strip-nondeterminism (0.022-1) ... Setting up libruby2.3:powerpc (2.3.1-5) ... Setting up debhelper (9.20160709ubuntu1) ... Setting up ruby2.3 (2.3.1-5) ... Setting up ruby (1:2.3.0+4) ... Setting up sbuild-build-depends-molds-dummy (0.invalid.0) ... Processing triggers for libc-bin (2.23-1ubuntu1) ... ┌──────────────────────────────────────────────────────────────────────────────┐ │ Build environment │ └──────────────────────────────────────────────────────────────────────────────┘ Kernel: Linux 4.4.0-31-powerpc64-smp powerpc (ppc) Toolchain package versions: binutils_2.26.1-1ubuntu2 dpkg-dev_1.18.9ubuntu2 g++-5_5.4.0-6ubuntu1 g++-6_6.1.1-11ubuntu11 gcc-5_5.4.0-6ubuntu1 gcc-6_6.1.1-11ubuntu11 libc6-dev_2.23-1ubuntu1 libstdc++-5-dev_5.4.0-6ubuntu1 libstdc++-6-dev_6.1.1-11ubuntu11 libstdc++6_6.1.1-11ubuntu11 linux-libc-dev_4.4.0-34.53 Package versions: adduser_3.113+nmu3ubuntu4 advancecomp_1.20-1 apt_1.3~pre2ubuntu4 apt-transport-https_1.3~pre2ubuntu4 autoconf_2.69-10 automake_1:1.15-4ubuntu1 autopoint_0.19.7-2ubuntu3 autotools-dev_20160430.1 base-files_9.6ubuntu2 base-passwd_3.5.39 bash_4.3-15ubuntu1 binutils_2.26.1-1ubuntu2 bsdmainutils_9.0.6ubuntu3 bsdutils_1:2.28-5ubuntu2 build-essential_12.1ubuntu2 bzip2_1.0.6-8build1 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liblzma5_5.1.1alpha+20120614-2.1ubuntu1 libmagic1_1:5.28-2ubuntu1 libmount1_2.28-5ubuntu2 libmpc3_1.0.3-1 libmpfr4_3.1.4-2 libncurses5_6.0+20160625-1ubuntu1 libncursesw5_6.0+20160625-1ubuntu1 libnettle6_3.2-1 libnuma-dev_2.0.11-1ubuntu1 libnuma1_2.0.11-1ubuntu1 libopenblas-base_0.2.18-1ubuntu1 libopenblas-dev_0.2.18-1ubuntu1 libopenmpi-dev_1.10.3-3ubuntu1 libopenmpi1.10_1.10.3-3ubuntu1 libp11-kit0_0.23.2-4 libpam-modules_1.1.8-3.2ubuntu2 libpam-modules-bin_1.1.8-3.2ubuntu2 libpam-runtime_1.1.8-3.2ubuntu2 libpam0g_1.1.8-3.2ubuntu2 libpciaccess0_0.13.4-1 libpcre3_2:8.39-1 libperl5.22_5.22.2-3 libpipeline1_1.4.1-2 libpng12-0_1.2.54-1ubuntu1 libpng16-16_1.6.23-1 libprocps4_2:3.3.10-4ubuntu2 libprocps6_2:3.3.12-1ubuntu2 libreadline6_6.3-8ubuntu2 libroken18-heimdal_1.7~git20150920+dfsg-4ubuntu1 librtmp1_2.4+20151223.gitfa8646d.1-1 libruby2.3_2.3.1-5 libsasl2-2_2.1.26.dfsg1-15 libsasl2-modules-db_2.1.26.dfsg1-15 libseccomp2_2.3.1-2ubuntu2 libselinux1_2.5-3 libsemanage-common_2.5-1 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ocl-icd-libopencl1_2.2.9-1 openmpi-bin_1.10.3-3ubuntu1 openmpi-common_1.10.3-3ubuntu1 openssl_1.0.2g-1ubuntu7 optipng_0.7.6-1build1 passwd_1:4.2-3.1ubuntu6 patch_2.7.5-1 perl_5.22.2-3 perl-base_5.22.2-3 perl-modules-5.22_5.22.2-3 pkg-create-dbgsym_0.72 pkgbinarymangler_130 po-debconf_1.0.19 policyrcd-script-zg2_0.1-3 procps_2:3.3.12-1ubuntu2 rake_10.5.0-2 readline-common_6.3-8ubuntu2 ruby_1:2.3.0+4 ruby-did-you-mean_1.0.0-2 ruby-minitest_5.9.0-1 ruby-net-telnet_0.1.1-2 ruby-power-assert_0.3.0-1 ruby-test-unit_3.1.7-2 ruby2.3_2.3.1-5 rubygems-integration_1.10 sbuild-build-depends-core-dummy_0.invalid.0 sbuild-build-depends-molds-dummy_0.invalid.0 sed_4.2.2-7.1 sensible-utils_0.0.9 systemd_231-1 systemd-sysv_231-1 sysv-rc_2.88dsf-59.3ubuntu2 sysvinit-utils_2.88dsf-59.8git1 tar_1.29b-1 tzdata_2016f-1 ubuntu-keyring_2016.05.13 util-linux_2.28-5ubuntu2 xz-utils_5.1.1alpha+20120614-2.1ubuntu1 zlib1g_1:1.2.8.dfsg-2ubuntu5 ┌──────────────────────────────────────────────────────────────────────────────┐ │ Build │ └──────────────────────────────────────────────────────────────────────────────┘ Unpack source ───────────── gpgv: Signature made Thu Aug 4 08:51:59 2016 UTC using RSA key ID 778FA6F5 gpgv: Can't check signature: public key not found dpkg-source: warning: failed to verify signature on ./molds_0.3.1-1build5.dsc dpkg-source: info: extracting molds in molds-0.3.1 dpkg-source: info: unpacking molds_0.3.1.orig.tar.gz dpkg-source: info: unpacking molds_0.3.1-1build5.debian.tar.xz dpkg-source: info: applying makefile_flags.patch dpkg-source: info: applying testsuite_output.patch dpkg-source: info: applying fix-ftbfs-with-GCC-4.9.patch Check disc space ──────────────── Sufficient free space for build User Environment ──────────────── DEB_BUILD_OPTIONS=parallel=8 HOME=/home/buildd LANG=C.UTF-8 LOGNAME=buildd MAIL=/var/mail/buildd OLDPWD=/ PATH=/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games PWD=/«PKGBUILDDIR» SHELL=/bin/sh SUDO_COMMAND=/usr/sbin/chroot /«CHROOT» su buildd -s /bin/sh -c cd '/«PKGBUILDDIR»' && 'env' SUDO_GID=2501 SUDO_UID=2001 SUDO_USER=buildd TERM=unknown USER=buildd USERNAME=root dpkg-buildpackage ───────────────── dpkg-buildpackage: info: source package molds dpkg-buildpackage: info: source version 0.3.1-1build5 dpkg-buildpackage: info: source distribution yakkety dpkg-source --before-build molds-0.3.1 dpkg-buildpackage: info: host architecture powerpc dpkg-source: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file fakeroot debian/rules clean dh clean dh_testdir debian/rules override_dh_auto_clean make[1]: Entering directory '/«PKGBUILDDIR»' (cd src; make -f Makefile_GNU clean) make[2]: Entering directory '/«PKGBUILDDIR»/src' mpicxx -MM base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep rm -f obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o molds obj/objfile.dep make[2]: Leaving directory '/«PKGBUILDDIR»/src' rm -f test/temp.dat make[1]: Leaving directory '/«PKGBUILDDIR»' dh_clean debian/rules build-arch dh build-arch dh_testdir -a dh_update_autotools_config -a dh_auto_configure -a debian/rules override_dh_auto_build make[1]: Entering directory '/«PKGBUILDDIR»' (cd src; make -f Makefile_GNU) make[2]: Entering directory '/«PKGBUILDDIR»/src' mpicxx -MM base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp -I/usr/include/mpi -I/usr/lib/openblas-base//include/ | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($*\)\.o[ :]*/\1.o : /g' > obj/objfile.dep mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Enums.o base/Enums.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/PrintController.o base/PrintController.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDSException.o base/MolDSException.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/MolDSException.cpp: In member function ‘void MolDS_base::MolDSException::GetBacktrace(int)’: base/MolDSException.cpp:61:26: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] if(this->backtraceSize==bufsize){ ~~~~~~~~~~~~~~~~~~~^~~~~~~~~ base/MolDSException.cpp: In member function ‘virtual const char* MolDS_base::MolDSException::what() const’: base/MolDSException.cpp:113:24: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i = 0; i < this->backtraceSize; i++){ ~~^~~~~~~~~~~~~~~~~~~~~ base/MolDSException.cpp: In instantiation of ‘void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_oarchive]’: /usr/include/boost/serialization/access.hpp:116:9: required from ‘static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/serialization/serialization.hpp:68:22: required from ‘void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/serialization/serialization.hpp:126:14: required from ‘void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/archive/detail/oserializer.hpp:149:40: required from ‘void boost::archive::detail::oserializer::save_object_data(boost::archive::detail::basic_oarchive&, const void*) const [with Archive = boost::archive::text_oarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/archive/detail/oserializer.hpp:102:1: [ skipping 2 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ] /usr/include/boost/archive/detail/oserializer.hpp:309:22: required from ‘static void boost::archive::detail::save_non_pointer_type::invoke(Archive&, const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]’ /usr/include/boost/archive/detail/oserializer.hpp:526:18: required from ‘void boost::archive::save(Archive&, T&) [with Archive = boost::archive::text_oarchive; T = const MolDS_base::MolDSException]’ /usr/include/boost/archive/detail/common_oarchive.hpp:70:22: required from ‘void boost::archive::detail::common_oarchive::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]’ /usr/include/boost/archive/basic_text_oarchive.hpp:83:9: required from ‘void boost::archive::basic_text_oarchive::save_override(T&) [with T = const MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]’ /usr/include/boost/archive/detail/interface_oarchive.hpp:70:9: required from ‘Archive& boost::archive::detail::interface_oarchive::operator<<(const T&) [with T = MolDS_base::MolDSException; Archive = boost::archive::text_oarchive]’ base/MolDSException.cpp:164:16: required from here base/MolDSException.cpp:136:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i = 0; i < this->backtraceSize; i++){ ~~^~~~~~~~~~~~~~~~~~~~~ base/MolDSException.cpp: In instantiation of ‘void MolDS_base::MolDSException::serialize(Archive&, unsigned int) [with Archive = boost::archive::text_iarchive]’: /usr/include/boost/serialization/access.hpp:116:9: required from ‘static void boost::serialization::access::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/serialization/serialization.hpp:68:22: required from ‘void boost::serialization::serialize(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/serialization/serialization.hpp:126:14: required from ‘void boost::serialization::serialize_adl(Archive&, T&, unsigned int) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/archive/detail/iserializer.hpp:188:40: required from ‘void boost::archive::detail::iserializer::load_object_data(boost::archive::detail::basic_iarchive&, void*, unsigned int) const [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException]’ /usr/include/boost/archive/detail/iserializer.hpp:120:1: required from ‘class boost::archive::detail::iserializer’ /usr/include/boost/archive/detail/iserializer.hpp:369:31: [ skipping 7 instantiation contexts, use -ftemplate-backtrace-limit=0 to disable ] /usr/include/boost/archive/detail/iserializer.hpp:618:18: required from ‘void boost::archive::load(Archive&, T&) [with Archive = boost::archive::text_iarchive; T = MolDS_base::MolDSException*]’ /usr/include/boost/archive/detail/common_iarchive.hpp:66:22: required from ‘void boost::archive::detail::common_iarchive::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]’ /usr/include/boost/archive/basic_text_iarchive.hpp:70:9: required from ‘void boost::archive::basic_text_iarchive::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]’ /usr/include/boost/archive/text_iarchive.hpp:82:52: required from ‘void boost::archive::text_iarchive_impl::load_override(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]’ /usr/include/boost/archive/detail/interface_iarchive.hpp:68:9: required from ‘Archive& boost::archive::detail::interface_iarchive::operator>>(T&) [with T = MolDS_base::MolDSException*; Archive = boost::archive::text_iarchive]’ base/MolDSException.cpp:171:10: required from here base/MolDSException.cpp:136:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MallocerFreer.o base/MallocerFreer.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MpiProcess.o mpi/MpiProcess.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AsyncCommunicator.o mpi/AsyncCommunicator.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Blas.o wrappers/Blas.cpp -g -Wall -fopenmp -O2 -fopenmp -c wrappers/Blas.cpp: In member function ‘void MolDS_wrappers::Blas::Dsymv(MolDS_wrappers::molds_blas_int, const double* const*, const double*, double*) const’: wrappers/Blas.cpp:203:9: warning: unused variable ‘isColumnMajorMatrixA’ [-Wunused-variable] bool isColumnMajorMatrixA = false; // because, in general, C/C++ style is row-major. ^~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Lapack.o wrappers/Lapack.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Utilities.o base/Utilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/Utilities.cpp: In static member function ‘static std::__cxx11::string MolDS_base::Utilities::TrimString(std::__cxx11::string)’: base/Utilities.cpp:89:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int n = 0; n < str.length(); n++ ){ ~~^~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MathUtilities.o base/MathUtilities.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EularAngle.o base/EularAngle.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Parameters.o base/Parameters.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Atom.o base/atoms/Atom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Atom.cpp: In member function ‘double MolDS_base_atoms::Atom::GetAtomicBasisValue(double, double, double, int, MolDS_base::TheoryType) const’: base/atoms/Atom.cpp:181:27: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] if(this->valence.size()<=valenceIndex){ ~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Hatom.o base/atoms/Hatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Hatom.cpp: In member function ‘virtual void MolDS_base_atoms::Hatom::SetAtomicParameters()’: base/atoms/Hatom.cpp:55:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Liatom.o base/atoms/Liatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Liatom.cpp: In member function ‘virtual void MolDS_base_atoms::Liatom::SetAtomicParameters()’: base/atoms/Liatom.cpp:56:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Catom.o base/atoms/Catom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Catom.cpp: In member function ‘virtual void MolDS_base_atoms::Catom::SetAtomicParameters()’: base/atoms/Catom.cpp:55:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Natom.o base/atoms/Natom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Natom.cpp: In member function ‘virtual void MolDS_base_atoms::Natom::SetAtomicParameters()’: base/atoms/Natom.cpp:55:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Oatom.o base/atoms/Oatom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Oatom.cpp: In member function ‘virtual void MolDS_base_atoms::Oatom::SetAtomicParameters()’: base/atoms/Oatom.cpp:55:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Satom.o base/atoms/Satom.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/Satom.cpp: In member function ‘virtual void MolDS_base_atoms::Satom::SetAtomicParameters()’: base/atoms/Satom.cpp:63:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/EnvironmentalPointCharge.o base/atoms/mm/EnvironmentalPointCharge.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/atoms/mm/EnvironmentalPointCharge.cpp: In member function ‘virtual void MolDS_base_atoms_mm::EnvironmentalPointCharge::SetAtomicParameters()’: base/atoms/mm/EnvironmentalPointCharge.cpp:48:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; ivalence.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/AtomFactory.o base/factories/AtomFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Molecule.o base/Molecule.cpp -g -Wall -fopenmp -O2 -fopenmp -c base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcXyzCOM()’: base/Molecule.cpp:312:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcXyzCOC()’: base/Molecule.cpp:338:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcDistanceAtoms()’: base/Molecule.cpp:356:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int a=0; aatomVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:358:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int b=a; batomVect->size(); b++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcDistanceEpcs()’: base/Molecule.cpp:375:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int a=0; aepcVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:377:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int b=a; bepcVect->size(); b++){ ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcDistanceAtomsEpcs()’: base/Molecule.cpp:394:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int a=0; aatomVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp:396:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int b=0; bepcVect->size(); b++){ ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcTotalNumberAOs()’: base/Molecule.cpp:424:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcTotalNumberValenceElectrons()’: base/Molecule.cpp:432:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcTotalCoreMass()’: base/Molecule.cpp:439:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::OutputConfiguration() const’: base/Molecule.cpp:449:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int a=0; aatomVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::OutputMomenta() const’: base/Molecule.cpp:471:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int a=0; aatomVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::OutputEpcs() const’: base/Molecule.cpp:492:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int a=0; aepcVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::CalcInertiaTensor(double**, const double*)’: base/Molecule.cpp:620:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int a=0; aatomVect->size(); a++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::Rotate(MolDS_base::EularAngle, const double*, MolDS_base::RotatedObjectType)’: base/Molecule.cpp:735:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ base/Molecule.cpp: In member function ‘void MolDS_base::Molecule::Translate()’: base/Molecule.cpp:807:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; iatomVect->size(); i++){ ~^~~~~~~~~~~~~~~~~~~~~~~ In file included from base/Molecule.cpp:35:0: base/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = int]’: base/Molecule.cpp:878:80: required from here base/../mpi/MpiProcess.h:69:31: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(molds_mpi_int i=0; i >&, std::__cxx11::string) const’: base/InputParser.cpp:446:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; isize(); i++){ ~^~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function ‘void MolDS_base::InputParser::OutputMOPlotConditions() const’: base/InputParser.cpp:1825:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; isize(); i++){ ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function ‘void MolDS_base::InputParser::OutputHolePlotConditions() const’: base/InputParser.cpp:1849:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; isize(); i++){ ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function ‘void MolDS_base::InputParser::OutputParticlePlotConditions() const’: base/InputParser.cpp:1873:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; isize(); i++){ ~^~~~~~~~~~~~~~~~~~ base/InputParser.cpp: In member function ‘void MolDS_base::InputParser::OutputInputTerms(std::vector >) const’: base/InputParser.cpp:1897:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; i)’: base/loggers/MOLogger.cpp:96:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; i) const’: base/loggers/DensityLogger.cpp:111:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int n=0; n(iz); ^ base/loggers/DensityLogger.cpp:136:26: warning: unused variable ‘y’ [-Wunused-variable] double y = origin[YAxis] + dy*static_cast(iy); ^ base/loggers/DensityLogger.cpp:134:23: warning: unused variable ‘x’ [-Wunused-variable] double x = origin[XAxis] + dx*static_cast(ix); ^ In file included from base/loggers/DensityLogger.cpp:36:0: base/loggers/../MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]’: base/loggers/DensityLogger.cpp:233:75: required from here base/loggers/../MallocerFreer.h:183:10: warning: unused variable ‘p1d’ [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ base/loggers/../MallocerFreer.h:183:22: warning: unused variable ‘p2d’ [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/HoleDensityLogger.o base/loggers/HoleDensityLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ParticleDensityLogger.o base/loggers/ParticleDensityLogger.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Cndo2.o cndo/Cndo2.cpp -g -Wall -fopenmp -O2 -fopenmp -c cndo/Cndo2.cpp: In member function ‘void MolDS_cndo::Cndo2::CheckEnableAtomType(const MolDS_base::Molecule&) const’: cndo/Cndo2.cpp:333:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int j=0; jenableAtomTypes.size(); j++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function ‘virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection1stDerivative(int, int, MolDS_base::CartesianType) const’: cndo/Cndo2.cpp:467:11: warning: unused variable ‘dampingFactor’ [-Wunused-variable] double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); ^~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function ‘virtual double MolDS_cndo::Cndo2::GetDiatomVdWCorrection2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const’: cndo/Cndo2.cpp:496:11: warning: unused variable ‘dampingFactor’ [-Wunused-variable] double dampingFactor = Parameters::GetInstance()->GetVdWDampingFactorSCF(); ^~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function ‘void MolDS_cndo::Cndo2::OutputNormalModes(const double* const*, const double*, const MolDS_base::Molecule&) const’: cndo/Cndo2.cpp:1153:23: warning: unused variable ‘sqrtCoreMass’ [-Wunused-variable] const double sqrtCoreMass = sqrt(molecule.GetAtom(a)->GetCoreMass()); ^~~~~~~~~~~~ cndo/Cndo2.cpp: In member function ‘virtual void MolDS_cndo::Cndo2::CalcOverlapAOsWithAnotherConfiguration(double**, const MolDS_base::Molecule&) const’: cndo/Cndo2.cpp:3841:15: warning: unused variable ‘isSymmetricOverlapAOs’ [-Wunused-variable] bool isSymmetricOverlapAOs = false; ^~~~~~~~~~~~~~~~~~~~~ cndo/Cndo2.cpp: In member function ‘virtual void MolDS_cndo::Cndo2::CalcOverlapMOsWithAnotherElectronicStructure(double**, const double* const*, const MolDS_base::ElectronicStructure&) const’: cndo/Cndo2.cpp:3877:31: warning: unused variable ‘rhsElectronicStructure’ [-Wunused-variable] const ElectronicStructure* rhsElectronicStructure = this; ^~~~~~~~~~~~~~~~~~~~~~ In file included from cndo/Cndo2.cpp:40:0: cndo/../mpi/AsyncCommunicator.h: In instantiation of ‘void MolDS_mpi::AsyncCommunicator::Run() [with T = double]’: cndo/Cndo2.cpp:1446:113: required from here cndo/../mpi/AsyncCommunicator.h:32:11: warning: unused variable ‘mpiRank’ [-Wunused-variable] int mpiRank = MolDS_mpi::MpiProcess::GetInstance()->GetRank(); ^~~~~~~ In file included from cndo/Cndo2.cpp:39:0: cndo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::Broadcast(T*, MolDS_mpi::molds_mpi_int, int) [with T = double; MolDS_mpi::molds_mpi_int = int]’: cndo/Cndo2.cpp:1522:74: required from here cndo/../mpi/MpiProcess.h:69:31: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(molds_mpi_int i=0; imolecule->GetTotalNumberValenceElectrons()/2; ^~~~~~~~~ zindo/ZindoS.cpp:1096:8: warning: unused variable ‘numberActiveOcc’ [-Wunused-variable] int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1097:8: warning: unused variable ‘numberActiveVir’ [-Wunused-variable] int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcOrbitalElectronPopulationCIS(double****, const double* const*, const MolDS_base::Molecule&, const double* const*, const double* const*) const’: zindo/ZindoS.cpp:1652:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcAtomicElectronPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const’: zindo/ZindoS.cpp:1717:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcAtomicUnpairedPopulationCIS(double***, const double* const* const*, const MolDS_base::Molecule&) const’: zindo/ZindoS.cpp:1763:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘virtual void MolDS_zindo::ZindoS::OutputCISResults() const’: zindo/ZindoS.cpp:1793:8: warning: unused variable ‘numberActiveOcc’ [-Wunused-variable] int numberActiveOcc = Parameters::GetInstance()->GetActiveOccCIS(); ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp:1794:8: warning: unused variable ‘numberActiveVir’ [-Wunused-variable] int numberActiveVir = Parameters::GetInstance()->GetActiveVirCIS(); ^~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::OutputCISMulliken() const’: zindo/ZindoS.cpp:1963:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::OutputCISUnpairedPop() const’: zindo/ZindoS.cpp:1987:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int k=0; ksize(); k++){ ~^~~~~~~~~~~~~~~~~~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::DoCISDavidson()’: zindo/ZindoS.cpp:2133:8: warning: unused variable ‘numberOcc’ [-Wunused-variable] int numberOcc = Parameters::GetInstance()->GetActiveOccCIS(); ^~~~~~~~~ zindo/ZindoS.cpp:2134:8: warning: unused variable ‘numberVir’ [-Wunused-variable] int numberVir = Parameters::GetInstance()->GetActiveVirCIS(); ^~~~~~~~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcEtaMatrixForce(const std::vector&)’: zindo/ZindoS.cpp:2730:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int n=0; n&)’: zindo/ZindoS.cpp:2814:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int n=0; n&, const std::vector&, int, int) const’: zindo/ZindoS.cpp:2893:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; i&, const std::vector&) const’: zindo/ZindoS.cpp:3050:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; imolecule->GetDistanceAtoms(atomA, atomB); ^~~ zindo/ZindoS.cpp: In member function ‘void MolDS_zindo::ZindoS::CalcAuxiliaryVector(double*, const double*, const double* const*, const std::vector&, const std::vector&) const’: zindo/ZindoS.cpp:3296:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; i&)’: zindo/ZindoS.cpp:3753:33: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int n=0; nmolecule->GetDistanceAtoms(atomA, atomB); ^~~ In file included from zindo/ZindoS.cpp:36:0: zindo/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]’: zindo/ZindoS.cpp:97:65: required from here zindo/../base/MallocerFreer.h:183:10: warning: unused variable ‘p1d’ [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ zindo/../base/MallocerFreer.h:183:22: warning: unused variable ‘p2d’ [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ In file included from zindo/ZindoS.cpp:39:0: zindo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]’: zindo/ZindoS.cpp:1267:131: required from here zindo/../mpi/MpiProcess.h:54:31: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(molds_mpi_int i=0; iGetRank(); ^~~~~~~ In file included from zindo/ZindoS.cpp:39:0: zindo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]’: zindo/../mpi/MpiProcess.h:105:10: required from ‘void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]’ zindo/ZindoS.cpp:3843:116: required from here zindo/../mpi/MpiProcess.h:92:31: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(molds_mpi_int i=0; i&, const std::vector&, int, MolDS_base::CartesianType) const’: mndo/Mndo.cpp:2192:27: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; i&, const std::vector&) const’: mndo/Mndo.cpp:2393:17: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] if(i&)’: mndo/Mndo.cpp:2757:33: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int n=0; nGetHeadRank(); ^~~~~~~~~~~ mndo/Mndo.cpp: In member function ‘void MolDS_mndo::Mndo::CalcTwoElecsAtomEpcCores(double******, const MolDS_base::Molecule&) const’: mndo/Mndo.cpp:3693:8: warning: unused variable ‘mpiHeadRank’ [-Wunused-variable] int mpiHeadRank = MolDS_mpi::MpiProcess::GetInstance()->GetHeadRank(); ^~~~~~~~~~~ In file included from mndo/Mndo.cpp:34:0: mndo/../base/MallocerFreer.h: In instantiation of ‘void MolDS_base::MallocerFreer::Free(T*****, size_t, size_t, size_t, size_t) const [with T = double; size_t = unsigned int]’: mndo/Mndo.cpp:99:54: required from here mndo/../base/MallocerFreer.h:183:10: warning: unused variable ‘p1d’ [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ mndo/../base/MallocerFreer.h:183:22: warning: unused variable ‘p2d’ [-Wunused-variable] T *p1d=NULL, **p2d=NULL, ***p3d=NULL,****p4d=NULL; ^~~ In file included from mndo/Mndo.cpp:37:0: mndo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::Recv(int, int, T*, MolDS_mpi::molds_mpi_int) [with T = double; MolDS_mpi::molds_mpi_int = int]’: mndo/Mndo.cpp:988:104: required from here mndo/../mpi/MpiProcess.h:54:31: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(molds_mpi_int i=0; iGetRank(); ^~~~~~~ In file included from mndo/Mndo.cpp:37:0: mndo/../mpi/MpiProcess.h: In instantiation of ‘void MolDS_mpi::MpiProcess::AllReduce(const T*, MolDS_mpi::molds_mpi_int, T*, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]’: mndo/../mpi/MpiProcess.h:105:10: required from ‘void MolDS_mpi::MpiProcess::AllReduce(T*, MolDS_mpi::molds_mpi_int, Op) [with T = double; Op = std::plus; MolDS_mpi::molds_mpi_int = int]’ mndo/Mndo.cpp:2852:116: required from here mndo/../mpi/MpiProcess.h:92:31: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(molds_mpi_int i=0; itheory); ^~~~~~ am1/Am1.cpp:148:11: warning: unused variable ‘alphaB’ [-Wunused-variable] double alphaB = atomB.GetNddoAlpha(this->theory); ^~~~~~ am1/Am1.cpp: In member function ‘virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion1stDerivative(int, int, MolDS_base::CartesianType) const’: am1/Am1.cpp:179:11: warning: unused variable ‘alphaA’ [-Wunused-variable] double alphaA = atomA.GetNddoAlpha(this->theory); ^~~~~~ am1/Am1.cpp:180:11: warning: unused variable ‘alphaB’ [-Wunused-variable] double alphaB = atomB.GetNddoAlpha(this->theory); ^~~~~~ am1/Am1.cpp: In member function ‘virtual double MolDS_am1::Am1::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const’: am1/Am1.cpp:220:11: warning: unused variable ‘alphaA’ [-Wunused-variable] double alphaA = atomA.GetNddoAlpha(this->theory); ^~~~~~ am1/Am1.cpp:221:11: warning: unused variable ‘alphaB’ [-Wunused-variable] double alphaB = atomB.GetNddoAlpha(this->theory); ^~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Am1D.o am1/Am1D.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3.o pm3/Pm3.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3D.o pm3/Pm3D.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Pm3Pddg.o pm3/Pm3Pddg.cpp -g -Wall -fopenmp -O2 -fopenmp -c pm3/Pm3Pddg.cpp: In member function ‘virtual double MolDS_pm3::Pm3Pddg::GetDiatomCoreRepulsion2ndDerivative(int, int, MolDS_base::CartesianType, MolDS_base::CartesianType) const’: pm3/Pm3Pddg.cpp:213:11: warning: unused variable ‘pddgExponent’ [-Wunused-variable] double pddgExponent = -10.0; ^~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ElectronicStructureFactory.o base/factories/ElectronicStructureFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MD.o md/MD.cpp -g -Wall -fopenmp -O2 -fopenmp -c md/MD.cpp: In member function ‘void MolDS_md::MD::DoMD()’: md/MD.cpp:81:11: warning: unused variable ‘time’ [-Wunused-variable] double time = 0.0; ^~~~ md/MD.cpp: In member function ‘void MolDS_md::MD::CheckEnableTheoryType(MolDS_base::TheoryType)’: md/MD.cpp:244:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; ienableTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MC.o mc/MC.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/RPMD.o rpmd/RPMD.cpp -g -Wall -fopenmp -O2 -fopenmp -c rpmd/RPMD.cpp: In member function ‘void MolDS_rpmd::RPMD::DoRPMD(const MolDS_base::Molecule&)’: rpmd/RPMD.cpp:169:11: warning: unused variable ‘kB’ [-Wunused-variable] double kB = Parameters::GetInstance()->GetBoltzmann(); ^~ rpmd/RPMD.cpp:171:8: warning: unused variable ‘numAtom’ [-Wunused-variable] int numAtom = refferenceMolecule.GetNumberAtoms(); ^~~~~~~ rpmd/RPMD.cpp: In member function ‘void MolDS_rpmd::RPMD::CheckEnableTheoryType(MolDS_base::TheoryType, int)’: rpmd/RPMD.cpp:347:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; ienableGroundStateTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ rpmd/RPMD.cpp:355:21: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; ienableExcitedStateTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/NASCO.o nasco/NASCO.cpp -g -Wall -fopenmp -O2 -fopenmp -c nasco/NASCO.cpp: In member function ‘void MolDS_nasco::NASCO::DoNASCO(MolDS_base::Molecule&)’: nasco/NASCO.cpp:93:11: warning: unused variable ‘time’ [-Wunused-variable] double time = 0.0; ^~~~ nasco/NASCO.cpp: In member function ‘void MolDS_nasco::NASCO::CheckEnableTheoryType(MolDS_base::TheoryType)’: nasco/NASCO.cpp:315:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; ienableTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Optimizer.o optimization/Optimizer.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/Optimizer.cpp: In member function ‘void MolDS_optimization::Optimizer::CheckEnableTheoryType(MolDS_base::TheoryType) const’: optimization/Optimizer.cpp:118:18: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] for(int i=0; ienableTheoryTypes.size();i++){ ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/ConjugateGradient.o optimization/ConjugateGradient.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/SteepestDescent.o optimization/SteepestDescent.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/BFGS.o optimization/BFGS.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/BFGS.cpp: In member function ‘virtual void MolDS_optimization::BFGS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const’: optimization/BFGS.cpp:123:13: warning: unused variable ‘vectorOldCoordinates’ [-Wunused-variable] double* vectorOldCoordinates = NULL; ^~~~~~~~~~~~~~~~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/GEDIIS.o optimization/GEDIIS.cpp -g -Wall -fopenmp -O2 -fopenmp -c optimization/GEDIIS.cpp: In member function ‘virtual void MolDS_optimization::GEDIIS::SearchMinimum(boost::shared_ptr, MolDS_base::Molecule&, double*, bool*) const’: optimization/GEDIIS.cpp:98:13: warning: unused variable ‘vectorOldCoordinates’ [-Wunused-variable] double* vectorOldCoordinates = NULL; ^~~~~~~~~~~~~~~~~~~~ optimization/GEDIIS.cpp: In member function ‘void MolDS_optimization::GEDIIS::GEDIISHistory::AddEntry(double, const MolDS_base::Molecule&, const double* const*)’: optimization/GEDIIS.cpp:277:30: warning: comparison between signed and unsigned integer expressions [-Wsign-compare] if(this->entryList.size() > this->maxEntryCount){ ~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~ In file included from optimization/GEDIIS.cpp:49:0: optimization/GEDIIS.h: In constructor ‘MolDS_optimization::GEDIIS::GEDIISHistory::Entry::Entry(double, const MolDS_base::Molecule&, const double* const*)’: optimization/GEDIIS.h:61:19: warning: ‘MolDS_optimization::GEDIIS::GEDIISHistory::Entry::energy’ will be initialized after [-Wreorder] double energy; ^~~~~~ optimization/GEDIIS.h:60:19: warning: ‘int MolDS_optimization::GEDIIS::GEDIISHistory::Entry::numAtoms’ [-Wreorder] int numAtoms; ^~~~~~~~ optimization/GEDIIS.cpp:287:1: warning: when initialized here [-Wreorder] GEDIIS::GEDIISHistory::Entry::Entry(double energy, ^~~~~~ mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/OptimizerFactory.o base/factories/OptimizerFactory.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/MolDS.o base/MolDS.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -I/usr/include/mpi -I/usr/lib/openblas-base//include/ -o obj/Main.o Main.cpp -g -Wall -fopenmp -O2 -fopenmp -c mpicxx -o molds -Wl,-rpath=/usr//lib/ -Wl,-rpath=/usr/lib/openblas-base obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o -L/usr//lib/ -L/usr/lib/openblas-base -lstdc++ -lm -lpthread -lgomp -L/usr/lib/lapack/ -llapacke -lmpi -lmpi_cxx -lboost_serialization -lboost_mpi -lboost_thread -lboost_system -lopenblas make[2]: Leaving directory '/«PKGBUILDDIR»/src' make[1]: Leaving directory '/«PKGBUILDDIR»' debian/rules override_dh_auto_test make[1]: Entering directory '/«PKGBUILDDIR»' (cd test; ruby Test_Of_MolDS.rb 2>&1 | grep -v Detect.OpenMP.Loop) ***************************************** *** *** *** *** *** Start Test for MolDS *** *** *** *** Powered by Ruby *** ***************************************** MD5 sum of the molds to be tested: 40afd2b5e1a634ef07289f633a4f3478 ../src/molds --------------------------------------------------- ----------- Test of principal axes -------------- --------------------------------------------------- >>> F8BT <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_principal.in > temp.dat command: diff FNC1_principal.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ----------- Test of rotate ---------------------- --------------------------------------------------- >>> F8BT <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_rot120.in > temp.dat command: diff FNC1_rot120.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] --------------------------------------------------- ----------- Test of translate ------------------- --------------------------------------------------- >>> F8BT <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < FNC1_translate.in > temp.dat command: diff FNC1_translate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] ------------------------------------------- ---------- Test of CNDO2/HF --------- ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_cndo2.in > temp.dat command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_cndo2.in > temp.dat command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.287219e+00 -3.502728e+01 < Energy of MO: 1 occ -7.426521e-01 -2.020875e+01 < Energy of MO: 2 occ -7.302003e-01 -1.986992e+01 < Energy of MO: 3 occ -7.161930e-01 -1.948876e+01 < Energy of MO: 4 unocc 3.184999e-01 8.666892e+00 < Energy of MO: 5 unocc 3.309781e-01 9.006444e+00 < Energy of MO: 6 unocc 3.386957e-01 9.216453e+00 < Energy of MO: 7 unocc 3.470115e-01 9.442738e+00 > Energy of MO: 0 occ -1.286495e+00 -3.500758e+01 > Energy of MO: 1 occ -7.426161e-01 -2.020777e+01 > Energy of MO: 2 occ -7.296001e-01 -1.985359e+01 > Energy of MO: 3 occ -7.161590e-01 -1.948783e+01 > Energy of MO: 4 unocc 3.179755e-01 8.652623e+00 > Energy of MO: 5 unocc 3.306614e-01 8.997826e+00 > Energy of MO: 6 unocc 3.381772e-01 9.202345e+00 > Energy of MO: 7 unocc 3.470141e-01 9.442810e+00 < Electronic energy(SCF): -1.010335e+01 -2.749284e+02 > Electronic energy(SCF): -1.010060e+01 -2.748535e+02 < Total Dipole moment(SCF): 3.824016e-03 -8.753327e-03 -8.436162e-02 8.490068e-02 9.719682e-03 -2.224874e-02 -2.144259e-01 2.157961e-01 > Total Dipole moment(SCF): 7.960764e-03 -3.304076e-02 -8.442423e-02 9.100833e-02 2.023425e-02 -8.398125e-02 -2.145850e-01 2.313201e-01 < Electronic Dipole moment(SCF): 3.823922e-03 -8.752923e-03 -1.783755e-01 1.786310e-01 9.719443e-03 -2.224771e-02 -4.533854e-01 4.540349e-01 > Electronic Dipole moment(SCF): 7.960670e-03 -3.304036e-02 -1.784381e-01 1.816458e-01 2.023401e-02 -8.398022e-02 -4.535445e-01 4.616976e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.601005e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 1.400562e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.152139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.665194e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.383112e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.605667e-02 > Mulliken charge(SCF): 0 1 H 1.000000e+00 1.408651e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.159450e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.673981e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.363585e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_cndo2.in > temp.dat command: diff ch4_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_cndo2.in > temp.dat command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_cndo2.in > temp.dat command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.501100e+00 -4.084733e+01 < Energy of MO: 1 occ -1.058829e+00 -2.881245e+01 < Energy of MO: 2 occ -8.797778e-01 -2.394016e+01 < Energy of MO: 3 occ -8.709979e-01 -2.370125e+01 < Energy of MO: 4 occ -6.685445e-01 -1.819217e+01 < Energy of MO: 5 occ -5.940323e-01 -1.616457e+01 < Energy of MO: 6 occ -5.836751e-01 -1.588273e+01 < Energy of MO: 7 unocc 2.763150e-01 7.518975e+00 < Energy of MO: 8 unocc 2.829108e-01 7.698456e+00 < Energy of MO: 9 unocc 2.918435e-01 7.941529e+00 < Energy of MO: 10 unocc 3.062082e-01 8.332416e+00 < Energy of MO: 11 unocc 3.676166e-01 1.000344e+01 < Energy of MO: 12 unocc 3.783440e-01 1.029535e+01 < Energy of MO: 13 unocc 4.104554e-01 1.116915e+01 > Energy of MO: 0 occ -1.546219e+00 -4.207510e+01 > Energy of MO: 1 occ -1.019478e+00 -2.774163e+01 > Energy of MO: 2 occ -7.902998e-01 -2.150532e+01 > Energy of MO: 3 occ -7.808461e-01 -2.124807e+01 > Energy of MO: 4 occ -6.605779e-01 -1.797538e+01 > Energy of MO: 5 occ -6.514450e-01 -1.772686e+01 > Energy of MO: 6 occ -4.393976e-01 -1.195671e+01 > Energy of MO: 7 unocc 9.862774e-02 2.683819e+00 > Energy of MO: 8 unocc 2.118093e-01 5.763671e+00 > Energy of MO: 9 unocc 2.622135e-01 7.135249e+00 > Energy of MO: 10 unocc 2.937156e-01 7.992472e+00 > Energy of MO: 11 unocc 3.756676e-01 1.022252e+01 > Energy of MO: 12 unocc 3.868773e-01 1.052755e+01 > Energy of MO: 13 unocc 5.003986e-01 1.361665e+01 < Electronic energy(SCF): -1.881606e+01 -5.120152e+02 > Electronic energy(SCF): -1.835833e+01 -4.995595e+02 < Total Dipole moment(SCF): -1.480727e-02 -2.618304e-02 -8.938927e-03 3.138011e-02 -3.763632e-02 -6.655067e-02 -2.272049e-02 7.976030e-02 > Total Dipole moment(SCF): -6.000312e-01 -2.487736e-02 1.905904e-02 6.008490e-01 -1.525128e+00 -6.323196e-02 4.844325e-02 1.527206e+00 < Electronic Dipole moment(SCF): 1.287965e-02 -1.484746e-02 5.205475e-03 2.033296e-02 3.273680e-02 -3.773848e-02 1.323100e-02 5.168124e-02 > Electronic Dipole moment(SCF): -5.723443e-01 -1.354178e-02 3.320344e-02 5.734665e-01 -1.454754e+00 -3.441977e-02 8.439474e-02 1.457607e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.187378e-03 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.750992e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.573281e-03 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -4.502152e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.209569e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -8.148399e-04 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -4.599353e-04 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.976829e-03 > Mulliken charge(SCF): 0 0 C 4.000000e+00 7.485101e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.460462e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.852769e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.156673e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 2.879168e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 -1.419269e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 -1.270012e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 -1.079807e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_cndo2.in > temp.dat command: diff c2h6_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> H2S <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_cndo2.in > temp.dat command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_cndo2.in > temp.dat command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_cndo2.in > temp.dat command: diff h2s_cndo2.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > ------------------------------------------- ---------- Test of INDO/HF ----------- ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_indo.in > temp.dat command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_indo.in > temp.dat command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.308738e+00 -3.561287e+01 < Energy of MO: 1 occ -7.365978e-01 -2.004401e+01 < Energy of MO: 2 occ -7.238041e-01 -1.969587e+01 < Energy of MO: 3 occ -7.093676e-01 -1.930303e+01 < Energy of MO: 4 unocc 3.000832e-01 8.165744e+00 < Energy of MO: 5 unocc 3.365289e-01 9.157490e+00 < Energy of MO: 6 unocc 3.454605e-01 9.400534e+00 < Energy of MO: 7 unocc 3.533563e-01 9.615391e+00 > Energy of MO: 0 occ -1.308019e+00 -3.559329e+01 > Energy of MO: 1 occ -7.365698e-01 -2.004325e+01 > Energy of MO: 2 occ -7.231988e-01 -1.967940e+01 > Energy of MO: 3 occ -7.093417e-01 -1.930232e+01 > Energy of MO: 4 unocc 2.993857e-01 8.146765e+00 > Energy of MO: 5 unocc 3.364137e-01 9.154355e+00 > Energy of MO: 6 unocc 3.449220e-01 9.385882e+00 > Energy of MO: 7 unocc 3.533374e-01 9.614878e+00 < Electronic energy(SCF): -9.850199e+00 -2.680397e+02 > Electronic energy(SCF): -9.847451e+00 -2.679649e+02 < Total Dipole moment(SCF): 3.743672e-03 -8.689442e-03 -8.942901e-02 8.992814e-02 9.515467e-03 -2.208636e-02 -2.273059e-01 2.285746e-01 > Total Dipole moment(SCF): -8.260883e-04 -1.641525e-02 -8.949127e-02 9.098807e-02 -2.099707e-03 -4.172342e-02 -2.274642e-01 2.312687e-01 < Electronic Dipole moment(SCF): 3.743578e-03 -8.689028e-03 -1.834429e-01 1.836867e-01 9.515228e-03 -2.208531e-02 -4.662654e-01 4.668851e-01 > Electronic Dipole moment(SCF): -8.261823e-04 -1.641484e-02 -1.835051e-01 1.842397e-01 -2.099946e-03 -4.172237e-02 -4.664236e-01 4.682907e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 3.323534e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -8.356765e-03 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.103525e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -5.403399e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -8.439929e-03 > Mulliken charge(SCF): 0 0 C 4.000000e+00 3.321742e-02 > Mulliken charge(SCF): 0 1 H 1.000000e+00 -8.263521e-03 > Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.095001e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 -5.302911e-03 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -8.700976e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_indo.in > temp.dat command: diff ch4_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_indo.in > temp.dat command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_indo.in > temp.dat command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.528299e+00 -4.158747e+01 < Energy of MO: 1 occ -1.070203e+00 -2.912193e+01 < Energy of MO: 2 occ -8.721976e-01 -2.373389e+01 < Energy of MO: 3 occ -8.632768e-01 -2.349115e+01 < Energy of MO: 4 occ -6.533057e-01 -1.777749e+01 < Energy of MO: 5 occ -5.908946e-01 -1.607919e+01 < Energy of MO: 6 occ -5.806566e-01 -1.580060e+01 < Energy of MO: 7 unocc 2.675549e-01 7.280598e+00 < Energy of MO: 8 unocc 2.801597e-01 7.623595e+00 < Energy of MO: 9 unocc 2.893591e-01 7.873925e+00 < Energy of MO: 10 unocc 2.952464e-01 8.034129e+00 < Energy of MO: 11 unocc 3.764671e-01 1.024427e+01 < Energy of MO: 12 unocc 3.869631e-01 1.052989e+01 < Energy of MO: 13 unocc 4.181759e-01 1.137924e+01 > Energy of MO: 0 occ -1.513078e+00 -4.117327e+01 > Energy of MO: 1 occ -1.053177e+00 -2.865864e+01 > Energy of MO: 2 occ -8.715707e-01 -2.371684e+01 > Energy of MO: 3 occ -8.439795e-01 -2.296603e+01 > Energy of MO: 4 occ -6.527177e-01 -1.776149e+01 > Energy of MO: 5 occ -5.894313e-01 -1.603937e+01 > Energy of MO: 6 occ -5.568067e-01 -1.515160e+01 > Energy of MO: 7 unocc 2.014210e-01 5.480987e+00 > Energy of MO: 8 unocc 2.749429e-01 7.481638e+00 > Energy of MO: 9 unocc 2.848947e-01 7.752441e+00 > Energy of MO: 10 unocc 2.925953e-01 7.961988e+00 > Energy of MO: 11 unocc 3.660933e-01 9.961985e+00 > Energy of MO: 12 unocc 3.840568e-01 1.045080e+01 > Energy of MO: 13 unocc 4.186641e-01 1.139252e+01 < Electronic energy(SCF): -1.830835e+01 -4.981995e+02 > Electronic energy(SCF): -1.814022e+01 -4.936244e+02 < Total Dipole moment(SCF): -1.334408e-02 -2.538569e-02 -8.152615e-03 2.981548e-02 -3.391728e-02 -6.452399e-02 -2.072188e-02 7.578340e-02 > Total Dipole moment(SCF): -4.185636e-01 1.307120e-02 -7.599595e-02 4.256075e-01 -1.063883e+00 3.322369e-02 -1.931625e-01 1.081787e+00 < Electronic Dipole moment(SCF): 1.434283e-02 -1.405010e-02 5.991786e-03 2.095289e-02 3.645584e-02 -3.571181e-02 1.522961e-02 5.325695e-02 > Electronic Dipole moment(SCF): -3.908767e-01 2.440679e-02 -6.185155e-02 3.964920e-01 -9.935097e-01 6.203588e-02 -1.572110e-01 1.007782e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 6.307166e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 6.050824e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.555144e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -2.557293e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -2.304493e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -2.167330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -2.141179e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 -1.632550e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 7.186360e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 6.324439e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.002230e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 -2.003486e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -4.796137e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 -2.112959e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 -2.047184e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 -1.548802e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_indo.in > temp.dat command: diff c2h6_indo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- ---------- Test of ZINDO/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_zindos_directCIS_singlet.in > temp.dat command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_zindos_directCIS_singlet.in > temp.dat command: diff ch4_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_directCIS_singlet.in > temp.dat command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -1.364175e+00 -3.712139e+01 > Energy of MO: 1 occ -9.121172e-01 -2.482017e+01 > Energy of MO: 2 occ -6.988459e-01 -1.901672e+01 > Energy of MO: 3 occ -6.373781e-01 -1.734408e+01 > Energy of MO: 4 occ -4.931317e-01 -1.341890e+01 > Energy of MO: 5 occ -4.845845e-01 -1.318632e+01 > Energy of MO: 6 occ -3.652399e-01 -9.938762e+00 > Energy of MO: 7 unocc -2.181715e-02 -5.936795e-01 > Energy of MO: 8 unocc 1.514509e-01 4.121222e+00 > Energy of MO: 9 unocc 2.085197e-01 5.674155e+00 > Energy of MO: 10 unocc 2.339529e-01 6.366234e+00 > Energy of MO: 11 unocc 2.511046e-01 6.832960e+00 > Energy of MO: 12 unocc 2.729273e-01 7.426791e+00 > Energy of MO: 13 unocc 2.897335e-01 7.884114e+00 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): -4.738270e+00 -1.289359e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 1.493700e+00 2.362953e-02 -7.147183e-02 1.495596e+00 3.796607e+00 6.006029e-02 -1.816633e-01 3.801426e+00 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 1.521387e+00 3.496511e-02 -5.732743e-02 1.522868e+00 3.866981e+00 8.887247e-02 -1.457118e-01 3.870745e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 6.168495e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.378002e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.180173e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.596709e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.524335e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 6.203678e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 6.664252e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 5.491052e-02 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 1.611184e-01 4.384289e+00 9.706068e-01 (6 -> 7) > Excitation energies: 2 2.390281e-01 6.504339e+00 8.867994e-01 (5 -> 7) > Excitation energies: 3 2.501724e-01 6.807591e+00 8.893396e-01 (4 -> 7) > Excitation energies: 4 3.197448e-01 8.700769e+00 9.128812e-01 (6 -> 8) > Excitation energies: 5 3.516410e-01 9.568716e+00 9.148015e-01 (6 -> 9) > Excitation energies: 6 3.815464e-01 1.038249e+01 7.773188e-01 (6 -> 12) > Excitation energies: 7 3.842667e-01 1.045651e+01 8.809956e-01 (6 -> 10) > Excitation energies: 8 3.887941e-01 1.057971e+01 7.124007e-01 (3 -> 7) > Excitation energies: 9 4.057990e-01 1.104244e+01 6.304255e-01 (6 -> 11) > Excitation energies: 10 4.103182e-01 1.116542e+01 -5.475632e-01 (5 -> 8) > Excitation energies: 11 4.138312e-01 1.126101e+01 -7.063782e-01 (6 -> 13) > Excitation energies: 12 4.465527e-01 1.215141e+01 6.284896e-01 (4 -> 8) > Excitation energies: 13 4.595830e-01 1.250599e+01 8.214081e-01 (2 -> 7) > Excitation energies: 14 4.848294e-01 1.319298e+01 8.316195e-01 (4 -> 9) > Excitation energies: 15 4.945935e-01 1.345868e+01 -7.208158e-01 (5 -> 9) > Excitation energies: 16 5.034775e-01 1.370043e+01 6.861447e-01 (5 -> 10) > Excitation energies: 17 5.100803e-01 1.388010e+01 6.313490e-01 (5 -> 11) > Excitation energies: 18 5.132965e-01 1.396762e+01 7.222586e-01 (4 -> 10) > Excitation energies: 19 5.363167e-01 1.459404e+01 7.193350e-01 (4 -> 12) > Excitation energies: 20 5.586272e-01 1.520114e+01 5.010518e-01 (5 -> 12) > Excitation energies: 21 5.634958e-01 1.533362e+01 5.748948e-01 (5 -> 12) > Excitation energies: 22 5.684647e-01 1.546883e+01 6.805978e-01 (5 -> 13) > Excitation energies: 23 5.973141e-01 1.625387e+01 8.845328e-01 (3 -> 8) > Excitation energies: 24 6.085439e-01 1.655945e+01 7.677990e-01 (4 -> 13) > Excitation energies: 25 6.290102e-01 1.711638e+01 9.623124e-01 (2 -> 8) > Excitation energies: 26 6.508440e-01 1.771051e+01 9.190923e-01 (3 -> 9) > Excitation energies: 27 6.588392e-01 1.792807e+01 9.407579e-01 (3 -> 10) > Excitation energies: 28 6.791664e-01 1.848121e+01 -7.306981e-01 (3 -> 11) > Excitation energies: 29 6.846894e-01 1.863150e+01 7.349898e-01 (1 -> 7) > Excitation energies: 30 6.986972e-01 1.901267e+01 5.686969e-01 (3 -> 12) > Excitation energies: 31 7.050754e-01 1.918623e+01 -7.415220e-01 (2 -> 9) > Excitation energies: 32 7.207040e-01 1.961151e+01 9.006123e-01 (2 -> 10) > Excitation energies: 33 7.330221e-01 1.994671e+01 6.481232e-01 (3 -> 13) > Excitation energies: 34 7.571653e-01 2.060368e+01 8.073554e-01 (2 -> 11) > Excitation energies: 35 7.720944e-01 2.100993e+01 6.951980e-01 (2 -> 12) > Excitation energies: 36 8.064232e-01 2.194407e+01 7.760149e-01 (2 -> 13) > Excitation energies: 37 8.664603e-01 2.357777e+01 9.026791e-01 (1 -> 8) > Excitation energies: 38 9.370780e-01 2.549940e+01 8.658382e-01 (1 -> 9) > Excitation energies: 39 9.583704e-01 2.607879e+01 7.956664e-01 (1 -> 10) > Excitation energies: 40 9.774498e-01 2.659798e+01 -7.736230e-01 (1 -> 11) > Excitation energies: 41 9.905116e-01 2.695341e+01 9.893459e-01 (1 -> 12) > Excitation energies: 42 1.006076e+00 2.737695e+01 9.794560e-01 (1 -> 13) > Excitation energies: 43 1.155812e+00 3.145150e+01 9.854881e-01 (0 -> 7) > Excitation energies: 44 1.310849e+00 3.567029e+01 9.946876e-01 (0 -> 8) > Excitation energies: 45 1.371855e+00 3.733036e+01 9.971750e-01 (0 -> 9) > Excitation energies: 46 1.409177e+00 3.834597e+01 8.001584e-01 (0 -> 10) > Excitation energies: 47 1.421849e+00 3.869079e+01 -7.926851e-01 (0 -> 11) > Excitation energies: 48 1.433534e+00 3.900875e+01 9.866981e-01 (0 -> 12) > Excitation energies: 49 1.449027e+00 3.943036e+01 9.949239e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 1.493700e+00 2.362953e-02 -7.147183e-02 1.495596e+00 3.796607e+00 6.006029e-02 -1.816633e-01 3.801426e+00 > Total dipole moment: 1 2.772402e+00 4.854840e-02 -1.241238e-01 2.775604e+00 7.046744e+00 1.233978e-01 -3.154913e-01 7.054882e+00 > Total dipole moment: 2 2.382251e+00 1.373849e-01 -3.265416e-01 2.408449e+00 6.055080e+00 3.491978e-01 -8.299861e-01 6.121668e+00 > Total dipole moment: 3 2.381366e+00 2.135596e-01 -1.536451e-01 2.395855e+00 6.052831e+00 5.428144e-01 -3.905269e-01 6.089657e+00 > Total dipole moment: 4 1.380909e+00 -5.343172e-02 9.201607e-03 1.381973e+00 3.509921e+00 -1.358099e-01 2.338816e-02 3.512626e+00 > Total dipole moment: 5 1.604371e+00 -5.074230e-02 -3.247356e-01 1.637692e+00 4.077905e+00 -1.289741e-01 -8.253957e-01 4.162598e+00 > Total dipole moment: 6 2.211705e+00 6.134098e-02 -1.196140e-01 2.215786e+00 5.621593e+00 1.559132e-01 -3.040286e-01 5.631967e+00 > Total dipole moment: 7 2.284570e+00 -1.528181e-02 -1.263101e-01 2.288110e+00 5.806799e+00 -3.884249e-02 -3.210484e-01 5.815797e+00 > Total dipole moment: 8 1.927682e+00 3.785458e-02 -1.402426e-01 1.933148e+00 4.899681e+00 9.621675e-02 -3.564612e-01 4.913572e+00 > Total dipole moment: 9 1.883212e+00 1.116782e-01 -1.547348e-01 1.892856e+00 4.786648e+00 2.838576e-01 -3.932966e-01 4.811160e+00 > Total dipole moment: 10 1.410177e+00 1.198908e-01 -6.925311e-02 1.416958e+00 3.584314e+00 3.047320e-01 -1.760239e-01 3.601549e+00 > Total dipole moment: 11 1.964034e+00 7.638816e-02 -1.472466e-01 1.971026e+00 4.992076e+00 1.941594e-01 -3.742637e-01 5.009850e+00 > Total dipole moment: 12 1.027759e+00 5.229501e-02 -1.105999e-01 1.035015e+00 2.612303e+00 1.329207e-01 -2.811170e-01 2.630745e+00 > Total dipole moment: 13 2.130400e+00 9.221893e-02 -1.758004e-02 2.132468e+00 5.414939e+00 2.343972e-01 -4.468402e-02 5.420194e+00 > Total dipole moment: 14 1.102146e+00 1.359081e-01 -3.053580e-01 1.151712e+00 2.801377e+00 3.454440e-01 -7.761427e-01 2.927361e+00 > Total dipole moment: 15 1.373491e+00 6.465092e-02 -4.434268e-01 1.444744e+00 3.491067e+00 1.643263e-01 -1.127079e+00 3.672174e+00 > Total dipole moment: 16 1.632767e+00 9.847140e-02 -3.929783e-01 1.682277e+00 4.150081e+00 2.502894e-01 -9.988515e-01 4.275923e+00 > Total dipole moment: 17 1.653311e+00 2.260390e-01 -2.752585e-01 1.691242e+00 4.202299e+00 5.745339e-01 -6.996374e-01 4.298708e+00 > Total dipole moment: 18 1.716576e+00 2.408556e-01 -1.854853e-01 1.743287e+00 4.363103e+00 6.121940e-01 -4.714567e-01 4.430995e+00 > Total dipole moment: 19 1.878612e+00 2.259930e-01 -1.642495e-01 1.899272e+00 4.774956e+00 5.744171e-01 -4.174807e-01 4.827468e+00 > Total dipole moment: 20 1.871330e+00 2.003886e-01 -2.354845e-01 1.896703e+00 4.756446e+00 5.093371e-01 -5.985419e-01 4.820940e+00 > Total dipole moment: 21 1.753832e+00 2.766991e-01 -1.938287e-01 1.786074e+00 4.457798e+00 7.032990e-01 -4.926636e-01 4.539747e+00 > Total dipole moment: 22 1.574087e+00 1.195479e-01 -2.782531e-01 1.602956e+00 4.000931e+00 3.038604e-01 -7.072490e-01 4.074308e+00 > Total dipole moment: 23 4.870003e-01 -8.419453e-02 -6.361990e-02 4.983026e-01 1.237831e+00 -2.140012e-01 -1.617057e-01 1.266559e+00 > Total dipole moment: 24 1.937183e+00 1.421541e-01 -1.983828e-01 1.952496e+00 4.923829e+00 3.613198e-01 -5.042390e-01 4.962751e+00 > Total dipole moment: 25 1.035764e+00 -8.258532e-03 2.075722e-01 1.056391e+00 2.632649e+00 -2.099110e-02 5.275961e-01 2.685077e+00 > Total dipole moment: 26 6.000942e-01 -1.018704e-01 -3.636263e-01 7.090237e-01 1.525288e+00 -2.589288e-01 -9.242459e-01 1.802159e+00 > Total dipole moment: 27 1.369444e+00 -5.341457e-02 -1.921248e-01 1.383887e+00 3.480780e+00 -1.357663e-01 -4.883325e-01 3.517490e+00 > Total dipole moment: 28 2.011163e+00 7.396757e-02 -2.554762e-02 2.012685e+00 5.111868e+00 1.880069e-01 -6.493558e-02 5.115736e+00 > Total dipole moment: 29 2.490264e+00 4.810814e-03 3.019274e-02 2.490452e+00 6.329621e+00 1.222787e-02 7.674229e-02 6.330098e+00 > Total dipole moment: 30 1.455123e+00 -1.438962e-03 -1.584419e-01 1.463725e+00 3.698556e+00 -3.657477e-03 -4.027191e-01 3.720418e+00 > Total dipole moment: 31 1.407842e+00 1.095049e-02 -1.404770e-01 1.414875e+00 3.578378e+00 2.783336e-02 -3.570570e-01 3.596255e+00 > Total dipole moment: 32 2.090526e+00 2.215753e-02 1.557708e-02 2.090702e+00 5.313589e+00 5.631885e-02 3.959300e-02 5.314035e+00 > Total dipole moment: 33 1.613372e+00 2.237489e-02 -1.139303e-01 1.617544e+00 4.100783e+00 5.687132e-02 -2.895819e-01 4.111388e+00 > Total dipole moment: 34 1.719221e+00 2.463713e-01 7.241607e-02 1.738294e+00 4.369826e+00 6.262135e-01 1.840633e-01 4.418303e+00 > Total dipole moment: 35 2.149101e+00 1.002772e-01 7.478407e-02 2.152739e+00 5.462471e+00 2.548794e-01 1.900822e-01 5.471717e+00 > Total dipole moment: 36 2.192828e+00 2.605214e-02 2.610863e-02 2.193138e+00 5.573613e+00 6.621795e-02 6.636153e-02 5.574401e+00 > Total dipole moment: 37 2.193862e+00 -2.627424e-01 2.876297e-01 2.228182e+00 5.576243e+00 -6.678248e-01 7.310820e-01 5.663476e+00 > Total dipole moment: 38 2.473068e+00 -2.225964e-01 9.733532e-03 2.483085e+00 6.285914e+00 -5.657836e-01 2.474018e-02 6.311373e+00 > Total dipole moment: 39 3.088115e+00 -1.496610e-01 1.603025e-01 3.095892e+00 7.849206e+00 -3.804003e-01 4.074483e-01 7.868974e+00 > Total dipole moment: 40 2.871354e+00 -2.509253e-02 1.721718e-01 2.876620e+00 7.298254e+00 -6.377886e-02 4.376171e-01 7.311641e+00 > Total dipole moment: 41 3.533553e+00 -1.168163e-01 2.439762e-01 3.543891e+00 8.981397e+00 -2.969176e-01 6.201257e-01 9.007675e+00 > Total dipole moment: 42 3.374864e+00 -2.529886e-01 1.307392e-01 3.386857e+00 8.578050e+00 -6.430331e-01 3.323059e-01 8.608534e+00 > Total dipole moment: 43 1.289838e+00 -5.334803e-02 2.331362e-02 1.291151e+00 3.278442e+00 -1.355972e-01 5.925733e-02 3.281780e+00 > Total dipole moment: 44 -3.593733e-01 -1.729512e-01 1.914169e-01 4.423819e-01 -9.134360e-01 -4.395981e-01 4.865334e-01 1.124423e+00 > Total dipole moment: 45 -9.285926e-02 -1.724395e-01 -2.073015e-01 2.851879e-01 -2.360247e-01 -4.382976e-01 -5.269080e-01 7.248755e-01 > Total dipole moment: 46 6.093735e-01 -8.466014e-03 2.114360e-02 6.097990e-01 1.548873e+00 -2.151847e-02 5.374167e-02 1.549955e+00 > Total dipole moment: 47 4.149458e-01 8.595061e-02 2.906827e-02 4.247499e-01 1.054687e+00 2.184647e-01 7.388418e-02 1.079607e+00 > Total dipole moment: 48 9.538911e-01 -1.854533e-04 7.969201e-02 9.572142e-01 2.424550e+00 -4.713753e-04 2.025569e-01 2.432996e+00 > Total dipole moment: 49 8.206508e-01 -1.456058e-01 -3.506009e-02 8.342050e-01 2.085887e+00 -3.700932e-01 -8.911387e-02 2.120338e+00 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 1.521387e+00 3.496511e-02 -5.732743e-02 1.522868e+00 3.866981e+00 8.887247e-02 -1.457118e-01 3.870745e+00 > Electronic dipole moment: 1 2.800089e+00 5.988399e-02 -1.099794e-01 2.802887e+00 7.117117e+00 1.522099e-01 -2.795398e-01 7.124231e+00 > Electronic dipole moment: 2 2.409938e+00 1.487205e-01 -3.123972e-01 2.434648e+00 6.125453e+00 3.780100e-01 -7.940346e-01 6.188260e+00 > Electronic dipole moment: 3 2.409053e+00 2.248952e-01 -1.395007e-01 2.423546e+00 6.123204e+00 5.716266e-01 -3.545754e-01 6.160041e+00 > Electronic dipole moment: 4 1.408596e+00 -4.209614e-02 2.334601e-02 1.409418e+00 3.580294e+00 -1.069977e-01 5.933964e-02 3.582384e+00 > Electronic dipole moment: 5 1.632058e+00 -3.940672e-02 -3.105912e-01 1.661816e+00 4.148278e+00 -1.001619e-01 -7.894443e-01 4.223916e+00 > Electronic dipole moment: 6 2.239391e+00 7.267656e-02 -1.054696e-01 2.243051e+00 5.691966e+00 1.847254e-01 -2.680771e-01 5.701269e+00 > Electronic dipole moment: 7 2.312257e+00 -3.946226e-03 -1.121657e-01 2.314979e+00 5.877172e+00 -1.003031e-02 -2.850969e-01 5.884091e+00 > Electronic dipole moment: 8 1.955369e+00 4.919016e-02 -1.260982e-01 1.960048e+00 4.970054e+00 1.250289e-01 -3.205097e-01 4.981947e+00 > Electronic dipole moment: 9 1.910899e+00 1.230137e-01 -1.405903e-01 1.920009e+00 4.857022e+00 3.126698e-01 -3.573451e-01 4.880176e+00 > Electronic dipole moment: 10 1.437864e+00 1.312264e-01 -5.510871e-02 1.444891e+00 3.654687e+00 3.335442e-01 -1.400724e-01 3.672548e+00 > Electronic dipole moment: 11 1.991720e+00 8.772375e-02 -1.331022e-01 1.998090e+00 5.062449e+00 2.229716e-01 -3.383122e-01 5.078638e+00 > Electronic dipole moment: 12 1.055446e+00 6.363060e-02 -9.645550e-02 1.061752e+00 2.682676e+00 1.617329e-01 -2.451655e-01 2.698706e+00 > Electronic dipole moment: 13 2.158087e+00 1.035545e-01 -3.435642e-03 2.160573e+00 5.485312e+00 2.632094e-01 -8.732532e-03 5.491630e+00 > Electronic dipole moment: 14 1.129833e+00 1.472437e-01 -2.912136e-01 1.176014e+00 2.871750e+00 3.742561e-01 -7.401912e-01 2.989130e+00 > Electronic dipole moment: 15 1.401178e+00 7.598650e-02 -4.292824e-01 1.467432e+00 3.561441e+00 1.931385e-01 -1.091127e+00 3.729842e+00 > Electronic dipole moment: 16 1.660454e+00 1.098070e-01 -3.788339e-01 1.706658e+00 4.220454e+00 2.791016e-01 -9.629000e-01 4.337892e+00 > Electronic dipole moment: 17 1.680998e+00 2.373746e-01 -2.611141e-01 1.717638e+00 4.272672e+00 6.033461e-01 -6.636860e-01 4.365802e+00 > Electronic dipole moment: 18 1.744263e+00 2.521912e-01 -1.713409e-01 1.770710e+00 4.433476e+00 6.410062e-01 -4.355052e-01 4.500696e+00 > Electronic dipole moment: 19 1.906299e+00 2.373286e-01 -1.501051e-01 1.926871e+00 4.845329e+00 6.032293e-01 -3.815292e-01 4.897618e+00 > Electronic dipole moment: 20 1.899017e+00 2.117242e-01 -2.213401e-01 1.923560e+00 4.826819e+00 5.381493e-01 -5.625904e-01 4.889202e+00 > Electronic dipole moment: 21 1.781519e+00 2.880347e-01 -1.796843e-01 1.813577e+00 4.528171e+00 7.321112e-01 -4.567121e-01 4.609653e+00 > Electronic dipole moment: 22 1.601774e+00 1.308834e-01 -2.641087e-01 1.628669e+00 4.071305e+00 3.326726e-01 -6.712975e-01 4.139666e+00 > Electronic dipole moment: 23 5.146872e-01 -7.285894e-02 -4.947550e-02 5.221677e-01 1.308205e+00 -1.851890e-01 -1.257542e-01 1.327218e+00 > Electronic dipole moment: 24 1.964870e+00 1.534897e-01 -1.842384e-01 1.979448e+00 4.994202e+00 3.901320e-01 -4.682875e-01 5.031257e+00 > Electronic dipole moment: 25 1.063451e+00 3.077052e-03 2.217166e-01 1.086322e+00 2.703022e+00 7.821087e-03 5.635476e-01 2.761155e+00 > Electronic dipole moment: 26 6.277811e-01 -9.053483e-02 -3.494819e-01 7.241845e-01 1.595661e+00 -2.301166e-01 -8.882945e-01 1.840694e+00 > Electronic dipole moment: 27 1.397131e+00 -4.207899e-02 -1.779804e-01 1.409050e+00 3.551153e+00 -1.069541e-01 -4.523811e-01 3.581449e+00 > Electronic dipole moment: 28 2.038850e+00 8.530316e-02 -1.140321e-02 2.040666e+00 5.182241e+00 2.168190e-01 -2.898409e-02 5.186856e+00 > Electronic dipole moment: 29 2.517951e+00 1.614640e-02 4.433714e-02 2.518393e+00 6.399994e+00 4.104006e-02 1.126938e-01 6.401118e+00 > Electronic dipole moment: 30 1.482810e+00 9.896622e-03 -1.442975e-01 1.489848e+00 3.768929e+00 2.515471e-02 -3.667676e-01 3.786816e+00 > Electronic dipole moment: 31 1.435529e+00 2.228607e-02 -1.263326e-01 1.441249e+00 3.648751e+00 5.664555e-02 -3.211055e-01 3.663291e+00 > Electronic dipole moment: 32 2.118213e+00 3.349312e-02 2.972148e-02 2.118687e+00 5.383962e+00 8.513103e-02 7.554449e-02 5.385165e+00 > Electronic dipole moment: 33 1.641059e+00 3.371048e-02 -9.978587e-02 1.644435e+00 4.171156e+00 8.568351e-02 -2.536304e-01 4.179738e+00 > Electronic dipole moment: 34 1.746908e+00 2.577069e-01 8.656047e-02 1.767935e+00 4.440199e+00 6.550257e-01 2.200148e-01 4.493643e+00 > Electronic dipole moment: 35 2.176788e+00 1.116128e-01 8.892847e-02 2.181461e+00 5.532844e+00 2.836916e-01 2.260337e-01 5.544722e+00 > Electronic dipole moment: 36 2.220515e+00 3.738772e-02 4.025303e-02 2.221194e+00 5.643986e+00 9.503013e-02 1.023130e-01 5.645713e+00 > Electronic dipole moment: 37 2.221549e+00 -2.514069e-01 3.017741e-01 2.256004e+00 5.646616e+00 -6.390126e-01 7.670335e-01 5.734192e+00 > Electronic dipole moment: 38 2.500755e+00 -2.112608e-01 2.387793e-02 2.509776e+00 6.356287e+00 -5.369714e-01 6.069166e-02 6.379216e+00 > Electronic dipole moment: 39 3.115802e+00 -1.383254e-01 1.744469e-01 3.123745e+00 7.919579e+00 -3.515881e-01 4.433998e-01 7.939770e+00 > Electronic dipole moment: 40 2.899040e+00 -1.375695e-02 1.863162e-01 2.905054e+00 7.368627e+00 -3.496667e-02 4.735686e-01 7.383912e+00 > Electronic dipole moment: 41 3.561240e+00 -1.054808e-01 2.581206e-01 3.572139e+00 9.051770e+00 -2.681054e-01 6.560772e-01 9.079475e+00 > Electronic dipole moment: 42 3.402551e+00 -2.416530e-01 1.448836e-01 3.414197e+00 8.648423e+00 -6.142209e-01 3.682574e-01 8.678024e+00 > Electronic dipole moment: 43 1.317525e+00 -4.201244e-02 3.745802e-02 1.318727e+00 3.348815e+00 -1.067850e-01 9.520882e-02 3.351869e+00 > Electronic dipole moment: 44 -3.316864e-01 -1.616156e-01 2.055613e-01 4.223635e-01 -8.430628e-01 -4.107859e-01 5.224849e-01 1.073541e+00 > Electronic dipole moment: 45 -6.517234e-02 -1.611039e-01 -1.931571e-01 2.598299e-01 -1.656516e-01 -4.094854e-01 -4.909565e-01 6.604219e-01 > Electronic dipole moment: 46 6.370604e-01 2.869570e-03 3.528800e-02 6.380435e-01 1.619246e+00 7.293721e-03 8.969316e-02 1.621745e+00 > Electronic dipole moment: 47 4.426327e-01 9.728619e-02 4.321267e-02 4.552534e-01 1.125060e+00 2.472769e-01 1.098357e-01 1.157139e+00 > Electronic dipole moment: 48 9.815780e-01 1.115013e-02 9.383641e-02 9.861161e-01 2.494923e+00 2.834081e-02 2.385084e-01 2.506458e+00 > Electronic dipole moment: 49 8.483377e-01 -1.342702e-01 -2.091569e-02 8.591524e-01 2.156260e+00 -3.412810e-01 -5.316238e-02 2.183748e+00 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 < Transition dipole moment: 1 -> 2 7.490420e-04 6.052664e-05 1.267102e-04 7.620911e-04 1.903875e-03 1.538434e-04 3.220653e-04 1.937043e-03 < Transition dipole moment: 1 -> 3 1.064107e-02 1.248118e-03 1.132455e-04 1.071462e-02 2.704691e-02 3.172399e-03 2.878413e-04 2.723384e-02 < Transition dipole moment: 1 -> 4 8.775697e-04 -2.514649e-05 3.522403e-05 8.786363e-04 2.230560e-03 -6.391601e-05 8.953058e-05 2.233271e-03 < Transition dipole moment: 1 -> 5 -6.146617e-04 -9.070547e-05 -3.638291e-05 6.223826e-04 -1.562314e-03 -2.305504e-04 -9.247614e-05 1.581939e-03 < Transition dipole moment: 1 -> 6 1.120008e-03 2.033648e-04 1.292060e-04 1.145631e-03 2.846777e-03 5.169018e-04 3.284089e-04 2.911903e-03 < Transition dipole moment: 1 -> 7 3.055369e-02 9.073662e-03 1.489555e-03 3.190733e-02 7.765974e-02 2.306295e-02 3.786071e-03 8.110037e-02 < Transition dipole moment: 1 -> 8 -1.776102e-02 5.447186e-03 -3.904459e-03 1.898342e-02 -4.514401e-02 1.384537e-02 -9.924146e-03 4.825106e-02 < Transition dipole moment: 1 -> 9 9.079341e-03 1.226015e-04 3.024853e-04 9.085206e-03 2.307739e-02 3.116220e-04 7.688410e-04 2.309229e-02 < Transition dipole moment: 1 -> 10 -4.960371e-02 -4.778249e-03 -1.851634e-04 4.983366e-02 -1.260801e-01 -1.214510e-02 -4.706386e-04 1.266646e-01 < Transition dipole moment: 1 -> 11 -2.488060e-03 1.249688e-04 3.918023e-05 2.491504e-03 -6.324018e-03 3.176390e-04 9.958623e-05 6.332773e-03 < Transition dipole moment: 1 -> 12 1.866434e-02 -1.842801e-03 6.540544e-05 1.875521e-02 4.744003e-02 -4.683934e-03 1.662441e-04 4.767099e-02 < Transition dipole moment: 1 -> 13 -1.189843e-02 -2.989250e-03 -4.789224e-04 1.227752e-02 -3.024279e-02 -7.597917e-03 -1.217299e-03 3.120635e-02 < Transition dipole moment: 1 -> 14 -1.818624e-02 -2.655836e-03 -7.828389e-04 1.839580e-02 -4.622482e-02 -6.750463e-03 -1.989778e-03 4.675748e-02 < Transition dipole moment: 1 -> 15 7.375464e-03 1.271044e-03 -7.552047e-04 7.522191e-03 1.874656e-02 3.230671e-03 -1.919539e-03 1.911951e-02 < Transition dipole moment: 1 -> 16 1.767234e-03 4.004179e-05 -2.164631e-04 1.780892e-03 4.491862e-03 1.017761e-04 -5.501945e-04 4.526577e-03 < Transition dipole moment: 1 -> 17 2.397797e-03 2.908779e-04 -2.188135e-04 2.425267e-03 6.094593e-03 7.393380e-04 -5.561685e-04 6.164415e-03 < Transition dipole moment: 1 -> 18 1.525844e-02 2.043819e-04 -8.131542e-05 1.526002e-02 3.878309e-02 5.194871e-04 -2.066832e-04 3.878712e-02 < Transition dipole moment: 1 -> 19 -7.327696e-04 -3.369217e-04 -4.543301e-04 9.256800e-04 -1.862515e-03 -8.563696e-04 -1.154792e-03 2.352844e-03 < Transition dipole moment: 1 -> 20 -8.030884e-04 -1.744098e-04 2.783985e-05 8.222803e-04 -2.041248e-03 -4.433055e-04 7.076185e-05 2.090028e-03 < Transition dipole moment: 1 -> 21 -3.650619e-03 -2.004901e-04 -2.915793e-05 3.656236e-03 -9.278949e-03 -5.095951e-04 -7.411207e-05 9.293227e-03 < Transition dipole moment: 1 -> 22 -8.247833e-04 2.167607e-07 -2.243725e-05 8.250885e-04 -2.096390e-03 5.509508e-07 -5.702980e-05 2.097166e-03 < Transition dipole moment: 1 -> 23 -1.133720e-02 -1.608521e-03 -3.600911e-04 1.145640e-02 -2.881628e-02 -4.088454e-03 -9.152605e-04 2.911926e-02 < Transition dipole moment: 1 -> 24 -1.419511e-03 -1.883529e-06 -1.250269e-04 1.425007e-03 -3.608037e-03 -4.787455e-06 -3.177868e-04 3.622008e-03 < Transition dipole moment: 1 -> 25 -1.614966e-04 1.989314e-04 1.073473e-04 2.778098e-04 -4.104836e-04 5.056332e-04 2.728498e-04 7.061223e-04 < Transition dipole moment: 1 -> 26 6.170401e-03 -1.405188e-03 -7.011029e-04 6.367098e-03 1.568360e-02 -3.571633e-03 -1.782026e-03 1.618355e-02 < Transition dipole moment: 1 -> 27 8.391456e-03 8.053572e-04 -9.776329e-06 8.430019e-03 2.132896e-02 2.047014e-03 -2.484895e-05 2.142698e-02 < Transition dipole moment: 1 -> 28 8.963549e-03 -1.808615e-04 3.202383e-04 8.971091e-03 2.278307e-02 -4.597043e-04 8.139647e-04 2.280224e-02 < Transition dipole moment: 1 -> 29 1.787893e-02 -1.374954e-03 3.650162e-04 1.793544e-02 4.544373e-02 -3.494784e-03 9.277788e-04 4.558735e-02 < Transition dipole moment: 1 -> 30 -6.455991e-04 -1.476037e-04 4.267907e-05 6.636313e-04 -1.640950e-03 -3.751714e-04 1.084794e-04 1.686783e-03 < Transition dipole moment: 1 -> 31 7.007148e-03 1.014177e-03 -5.026349e-05 7.080339e-03 1.781040e-02 2.577781e-03 -1.277571e-04 1.799643e-02 < Transition dipole moment: 1 -> 32 1.397970e-03 3.053451e-04 2.530735e-04 1.453135e-03 3.553287e-03 7.761100e-04 6.432487e-04 3.693503e-03 < Transition dipole moment: 1 -> 33 1.789323e-03 2.535227e-05 -3.066203e-05 1.789765e-03 4.548005e-03 6.443905e-05 -7.793513e-05 4.549129e-03 < Transition dipole moment: 1 -> 34 -3.534169e-04 -4.787947e-05 -7.948529e-05 3.653955e-04 -8.982963e-04 -1.216975e-04 -2.020315e-04 9.287428e-04 < Transition dipole moment: 1 -> 35 -1.609378e-03 -7.055170e-04 -5.359744e-05 1.758046e-03 -4.090632e-03 -1.793246e-03 -1.362311e-04 4.468507e-03 < Transition dipole moment: 1 -> 36 -7.796881e-04 -1.975286e-04 -1.700312e-04 8.220959e-04 -1.981770e-03 -5.020678e-04 -4.321762e-04 2.089560e-03 < Transition dipole moment: 1 -> 37 1.641039e-03 5.767108e-04 7.094361e-05 1.740873e-03 4.171106e-03 1.465853e-03 1.803207e-04 4.424858e-03 < Transition dipole moment: 1 -> 38 1.826452e-02 3.223501e-03 9.856166e-04 1.857297e-02 4.642380e-02 8.193325e-03 2.505188e-03 4.720779e-02 < Transition dipole moment: 1 -> 39 1.197668e-02 2.182300e-03 -6.703733e-04 1.219233e-02 3.044170e-02 5.546854e-03 -1.703919e-03 3.098981e-02 < Transition dipole moment: 1 -> 40 7.315074e-04 -3.356868e-04 7.451994e-05 8.082957e-04 1.859307e-03 -8.532310e-04 1.894108e-04 2.054483e-03 < Transition dipole moment: 1 -> 41 -3.885222e-04 8.998628e-05 -6.610919e-06 3.988618e-04 -9.875252e-04 2.287224e-04 -1.680328e-05 1.013806e-03 < Transition dipole moment: 1 -> 42 2.217444e-04 7.053856e-05 7.182751e-05 2.435271e-04 5.636182e-04 1.792912e-04 1.825674e-04 6.189844e-04 < Transition dipole moment: 1 -> 43 5.797461e-04 2.083699e-04 2.587937e-05 6.165981e-04 1.473568e-03 5.296235e-04 6.577880e-05 1.567236e-03 < Transition dipole moment: 1 -> 44 -2.577443e-04 -6.297597e-05 -6.386671e-05 2.729049e-04 -6.551209e-04 -1.600690e-04 -1.623330e-04 6.936551e-04 < Transition dipole moment: 1 -> 45 -1.272036e-02 -2.489305e-03 -4.379662e-04 1.296904e-02 -3.233193e-02 -6.327183e-03 -1.113199e-03 3.296402e-02 < Transition dipole moment: 1 -> 46 2.489308e-03 -3.854844e-05 -9.651948e-04 2.670158e-03 6.327192e-03 -9.798039e-05 -2.453281e-03 6.786866e-03 < Transition dipole moment: 1 -> 47 4.549270e-04 1.006618e-04 2.130276e-04 5.123203e-04 1.156309e-03 2.558568e-04 5.414623e-04 1.302189e-03 < Transition dipole moment: 1 -> 48 1.260628e-04 -2.475691e-04 2.339593e-05 2.788004e-04 3.204198e-04 -6.292580e-04 5.946655e-05 7.086400e-04 < Transition dipole moment: 1 -> 49 1.801138e-04 4.924309e-05 -1.583312e-05 1.873941e-04 4.578037e-04 1.251635e-04 -4.024379e-05 4.763084e-04 < Transition dipole moment: 2 -> 3 9.023625e-05 1.726127e-04 2.839423e-05 1.968348e-04 2.293577e-04 4.387378e-04 7.217094e-05 5.003044e-04 < Transition dipole moment: 2 -> 4 1.115574e-02 1.306876e-03 1.021260e-04 1.123249e-02 2.835506e-02 3.321748e-03 2.595785e-04 2.855015e-02 < Transition dipole moment: 2 -> 5 -1.687568e-03 -8.633140e-05 -1.786742e-04 1.699195e-03 -4.289370e-03 -2.194326e-04 -4.541446e-04 4.318923e-03 < Transition dipole moment: 2 -> 6 1.054967e-02 3.138006e-03 -1.172843e-05 1.100649e-02 2.681459e-02 7.976018e-03 -2.981070e-05 2.797570e-02 < Transition dipole moment: 2 -> 7 -3.343914e-03 -1.246178e-03 -6.606095e-04 3.629205e-03 -8.499384e-03 -3.167469e-03 -1.679102e-03 9.224520e-03 < Transition dipole moment: 2 -> 8 9.015944e-03 2.108118e-03 4.476973e-05 9.259234e-03 2.291625e-02 5.358302e-03 1.137933e-04 2.353463e-02 < Transition dipole moment: 2 -> 9 4.961787e-02 6.186443e-03 2.419702e-04 5.000264e-02 1.261161e-01 1.572437e-02 6.150271e-04 1.270941e-01 < Transition dipole moment: 2 -> 10 5.899830e-03 -4.225310e-04 1.653888e-05 5.914964e-03 1.499587e-02 -1.073967e-03 4.203764e-05 1.503434e-02 < Transition dipole moment: 2 -> 11 -2.538917e-02 -1.699222e-03 -5.357220e-04 2.545161e-02 -6.453285e-02 -4.318992e-03 -1.361670e-03 6.469155e-02 < Transition dipole moment: 2 -> 12 1.324592e-03 2.679822e-04 -5.338243e-05 1.352482e-03 3.366777e-03 6.811429e-04 -1.356846e-04 3.437667e-03 < Transition dipole moment: 2 -> 13 -8.319743e-03 2.454875e-03 -1.741629e-03 8.847474e-03 -2.114668e-02 6.239672e-03 -4.426779e-03 2.248804e-02 < Transition dipole moment: 2 -> 14 -8.206681e-04 -2.094446e-03 5.842078e-04 2.324113e-03 -2.085931e-03 -5.323553e-03 1.484908e-03 5.907307e-03 < Transition dipole moment: 2 -> 15 -5.721809e-04 -3.822279e-04 2.179978e-04 7.218118e-04 -1.454339e-03 -9.715266e-04 5.540952e-04 1.834663e-03 < Transition dipole moment: 2 -> 16 -2.435372e-02 -1.352363e-03 -3.597063e-04 2.439389e-02 -6.190098e-02 -3.437364e-03 -9.142824e-04 6.200309e-02 < Transition dipole moment: 2 -> 17 -1.032641e-02 -3.878765e-03 3.693849e-04 1.103703e-02 -2.624713e-02 -9.858840e-03 9.388829e-04 2.805335e-02 < Transition dipole moment: 2 -> 18 7.228815e-04 8.296024e-05 1.068660e-04 7.354321e-04 1.837382e-03 2.108639e-04 2.716264e-04 1.869282e-03 < Transition dipole moment: 2 -> 19 -1.107968e-02 -7.380809e-03 -9.960700e-05 1.331336e-02 -2.816174e-02 -1.876015e-02 -2.531758e-04 3.383919e-02 < Transition dipole moment: 2 -> 20 2.155238e-02 -7.146066e-04 1.197257e-03 2.159744e-02 5.478070e-02 -1.816349e-03 3.043125e-03 5.489522e-02 < Transition dipole moment: 2 -> 21 1.787456e-04 -1.540496e-04 -7.153752e-06 2.360772e-04 4.543262e-04 -3.915550e-04 -1.818303e-05 6.000485e-04 < Transition dipole moment: 2 -> 22 -3.547571e-03 -4.408638e-04 3.766361e-05 3.575058e-03 -9.017028e-03 -1.120564e-03 9.573137e-05 9.086893e-03 < Transition dipole moment: 2 -> 23 1.085545e-03 8.543465e-05 6.030953e-06 1.088918e-03 2.759180e-03 2.171533e-04 1.532916e-05 2.767755e-03 < Transition dipole moment: 2 -> 24 -6.882491e-03 1.847227e-03 -1.050669e-03 7.203113e-03 -1.749355e-02 4.695184e-03 -2.670536e-03 1.830849e-02 < Transition dipole moment: 2 -> 25 -2.731614e-03 2.479416e-03 3.462432e-05 3.689230e-03 -6.943072e-03 6.302049e-03 8.800627e-05 9.377090e-03 < Transition dipole moment: 2 -> 26 2.407793e-03 5.213091e-04 2.669514e-05 2.463726e-03 6.120001e-03 1.325036e-03 6.785229e-05 6.262167e-03 < Transition dipole moment: 2 -> 27 -2.471453e-03 5.565077e-05 -1.025185e-04 2.474204e-03 -6.281808e-03 1.414502e-04 -2.605761e-04 6.288801e-03 < Transition dipole moment: 2 -> 28 1.500742e-02 5.902436e-04 9.660679e-05 1.501933e-02 3.814507e-02 1.500250e-03 2.455500e-04 3.817535e-02 < Transition dipole moment: 2 -> 29 -7.511451e-03 -5.065354e-04 -5.991511e-05 7.528749e-03 -1.909221e-02 -1.287485e-03 -1.522891e-04 1.913618e-02 < Transition dipole moment: 2 -> 30 -9.997452e-03 1.641624e-03 -8.329679e-05 1.013168e-02 -2.541099e-02 4.172593e-03 -2.117194e-04 2.575216e-02 < Transition dipole moment: 2 -> 31 1.821125e-03 -1.124839e-04 -1.832084e-05 1.824687e-03 4.628839e-03 -2.859056e-04 -4.656693e-05 4.637894e-03 < Transition dipole moment: 2 -> 32 8.767829e-03 3.671928e-03 3.305611e-05 9.505733e-03 2.228560e-02 9.333111e-03 8.402026e-05 2.416117e-02 < Transition dipole moment: 2 -> 33 -1.524064e-03 -7.108667e-04 -1.207226e-05 1.681740e-03 -3.873785e-03 -1.806843e-03 -3.068464e-05 4.274557e-03 < Transition dipole moment: 2 -> 34 -8.595571e-04 -9.596352e-04 -4.741598e-05 1.289181e-03 -2.184777e-03 -2.439150e-03 -1.205194e-04 3.276771e-03 < Transition dipole moment: 2 -> 35 6.328585e-04 -1.409986e-03 -4.529521e-04 1.610508e-03 1.608566e-03 -3.583827e-03 -1.151290e-03 4.093503e-03 < Transition dipole moment: 2 -> 36 -6.018835e-03 -2.354788e-03 -4.379103e-05 6.463229e-03 -1.529836e-02 -5.985275e-03 -1.113057e-04 1.642789e-02 < Transition dipole moment: 2 -> 37 1.176462e-03 3.977731e-04 3.549279e-04 1.291612e-03 2.990270e-03 1.011039e-03 9.021369e-04 3.282950e-03 < Transition dipole moment: 2 -> 38 1.087848e-03 2.190026e-04 3.082665e-05 1.110101e-03 2.765034e-03 5.566493e-04 7.835354e-05 2.821597e-03 < Transition dipole moment: 2 -> 39 -1.850636e-03 -3.288049e-04 6.825890e-05 1.880858e-03 -4.703849e-03 -8.357389e-04 1.734969e-04 4.780665e-03 < Transition dipole moment: 2 -> 40 7.143366e-03 -6.900586e-04 1.714643e-04 7.178667e-03 1.815663e-02 -1.753954e-03 4.358188e-04 1.824635e-02 < Transition dipole moment: 2 -> 41 1.179811e-02 -2.295185e-03 -8.492692e-04 1.204926e-02 2.998782e-02 -5.833779e-03 -2.158627e-03 3.062617e-02 < Transition dipole moment: 2 -> 42 2.638419e-03 1.095903e-03 2.124210e-05 2.857046e-03 6.706194e-03 2.785508e-03 5.399204e-05 7.261887e-03 < Transition dipole moment: 2 -> 43 5.768172e-04 1.614342e-04 1.454338e-04 6.163847e-04 1.466123e-03 4.103249e-04 3.696558e-04 1.566694e-03 < Transition dipole moment: 2 -> 44 -2.060773e-03 -7.854332e-04 -1.558151e-05 2.205433e-03 -5.237965e-03 -1.996373e-03 -3.960425e-05 5.605653e-03 < Transition dipole moment: 2 -> 45 -6.399622e-04 -5.902041e-06 -8.411432e-05 6.454933e-04 -1.626622e-03 -1.500149e-05 -2.137973e-04 1.640681e-03 < Transition dipole moment: 2 -> 46 -2.455446e-03 -6.316972e-05 4.451962e-05 2.456662e-03 -6.241123e-03 -1.605614e-04 1.131576e-04 6.244213e-03 < Transition dipole moment: 2 -> 47 -6.081269e-03 1.168371e-03 -6.258262e-05 6.192805e-03 -1.545705e-02 2.969702e-03 -1.590692e-04 1.574054e-02 < Transition dipole moment: 2 -> 48 5.255494e-03 -1.741764e-03 2.150627e-04 5.540777e-03 1.335814e-02 -4.427122e-03 5.466350e-04 1.408325e-02 < Transition dipole moment: 2 -> 49 3.362203e-04 -3.257103e-05 2.980031e-05 3.391062e-04 8.545869e-04 -8.278733e-05 7.574484e-05 8.619221e-04 < Transition dipole moment: 3 -> 4 2.342655e-03 2.314115e-04 3.784864e-04 2.384289e-03 5.954435e-03 5.881896e-04 9.620167e-04 6.060259e-03 < Transition dipole moment: 3 -> 5 -4.961030e-04 -1.399819e-04 -5.797690e-05 5.187239e-04 -1.260968e-03 -3.557985e-04 -1.473626e-04 1.318465e-03 < Transition dipole moment: 3 -> 6 -2.503319e-03 -7.715144e-04 -8.003586e-05 2.620733e-03 -6.362802e-03 -1.960994e-03 -2.034309e-04 6.661241e-03 < Transition dipole moment: 3 -> 7 -8.852745e-03 -7.866785e-03 -3.956441e-03 1.248643e-02 -2.250144e-02 -1.999538e-02 -1.005627e-02 3.173733e-02 < Transition dipole moment: 3 -> 8 3.352076e-02 9.409178e-03 -1.155058e-03 3.483544e-02 8.520128e-02 2.391575e-02 -2.935864e-03 8.854287e-02 < Transition dipole moment: 3 -> 9 -2.615495e-03 -9.460789e-04 -2.230979e-04 2.790278e-03 -6.647927e-03 -2.404693e-03 -5.670583e-04 7.092182e-03 < Transition dipole moment: 3 -> 10 3.866464e-02 -1.901968e-03 4.833663e-04 3.871441e-02 9.827573e-02 -4.834321e-03 1.228595e-03 9.840223e-02 < Transition dipole moment: 3 -> 11 8.593102e-03 -9.994789e-04 5.440330e-05 8.651203e-03 2.184149e-02 -2.540423e-03 1.382794e-04 2.198917e-02 < Transition dipole moment: 3 -> 12 4.942640e-02 5.658141e-03 2.317229e-04 4.974974e-02 1.256294e-01 1.438156e-02 5.889811e-04 1.264513e-01 < Transition dipole moment: 3 -> 13 1.413478e-02 2.041257e-03 1.192842e-03 1.433115e-02 3.592705e-02 5.188358e-03 3.031904e-03 3.642615e-02 < Transition dipole moment: 3 -> 14 1.955757e-02 3.236181e-03 1.137075e-03 1.985609e-02 4.971039e-02 8.225552e-03 2.890156e-03 5.046915e-02 < Transition dipole moment: 3 -> 15 1.098784e-02 2.324883e-03 -1.020239e-03 1.127735e-02 2.792831e-02 5.909263e-03 -2.593189e-03 2.866417e-02 < Transition dipole moment: 3 -> 16 1.082057e-03 1.086054e-03 -1.151491e-04 1.537407e-03 2.750316e-03 2.760474e-03 -2.926799e-04 3.907699e-03 < Transition dipole moment: 3 -> 17 3.427646e-04 5.766979e-04 -1.632585e-04 6.904501e-04 8.712209e-04 1.465820e-03 -4.149618e-04 1.754950e-03 < Transition dipole moment: 3 -> 18 2.884817e-02 4.073103e-03 1.166339e-04 2.913453e-02 7.332475e-02 1.035280e-02 2.964538e-04 7.405259e-02 < Transition dipole moment: 3 -> 19 5.646989e-03 1.625945e-03 -7.499848e-05 5.876888e-03 1.435322e-02 4.132741e-03 -1.906272e-04 1.493756e-02 < Transition dipole moment: 3 -> 20 -1.802559e-03 -9.123071e-05 4.617688e-05 1.805457e-03 -4.581650e-03 -2.318854e-04 1.173700e-04 4.589015e-03 < Transition dipole moment: 3 -> 21 -2.125866e-02 -3.413701e-03 -5.045837e-04 2.153691e-02 -5.403414e-02 -8.676763e-03 -1.282524e-03 5.474138e-02 < Transition dipole moment: 3 -> 22 -1.545319e-03 -3.087887e-05 -1.491597e-04 1.552808e-03 -3.927810e-03 -7.848628e-05 -3.791261e-04 3.946845e-03 < Transition dipole moment: 3 -> 23 -6.842076e-03 -9.635025e-04 -5.875540e-05 6.909833e-03 -1.739083e-02 -2.448980e-03 -1.493414e-04 1.756305e-02 < Transition dipole moment: 3 -> 24 -2.918877e-04 -1.330436e-04 -2.998644e-05 3.221773e-04 -7.419046e-04 -3.381632e-04 -7.621795e-05 8.188932e-04 < Transition dipole moment: 3 -> 25 1.371328e-04 1.033863e-05 6.129686e-06 1.376586e-04 3.485570e-04 2.627817e-05 1.558011e-05 3.498932e-04 < Transition dipole moment: 3 -> 26 8.198960e-03 6.887385e-04 2.648257e-04 8.232098e-03 2.083968e-02 1.750599e-03 6.731200e-04 2.092391e-02 < Transition dipole moment: 3 -> 27 -6.622286e-03 2.690234e-03 -6.783291e-04 7.179983e-03 -1.683217e-02 6.837895e-03 -1.724141e-03 1.824970e-02 < Transition dipole moment: 3 -> 28 -7.087415e-03 -7.233186e-04 -1.708572e-04 7.126277e-03 -1.801442e-02 -1.838493e-03 -4.342757e-04 1.811319e-02 < Transition dipole moment: 3 -> 29 -5.917527e-03 -1.951915e-03 -9.440012e-05 6.231854e-03 -1.504086e-02 -4.961275e-03 -2.399412e-04 1.583980e-02 < Transition dipole moment: 3 -> 30 1.164096e-03 -4.722566e-04 7.909761e-05 1.258731e-03 2.958838e-03 -1.200357e-03 2.010461e-04 3.199375e-03 < Transition dipole moment: 3 -> 31 4.749245e-03 -4.251462e-04 -6.077299e-04 4.806809e-03 1.207138e-02 -1.080614e-03 -1.544696e-03 1.221769e-02 < Transition dipole moment: 3 -> 32 -5.278604e-04 -4.603533e-04 -3.128778e-05 7.010996e-04 -1.341687e-03 -1.170102e-03 -7.952562e-05 1.782018e-03 < Transition dipole moment: 3 -> 33 8.566918e-03 1.796431e-03 -3.090372e-05 8.753296e-03 2.177494e-02 4.566073e-03 -7.854944e-05 2.224866e-02 < Transition dipole moment: 3 -> 34 1.068805e-03 1.617140e-04 1.151215e-04 1.087083e-03 2.716633e-03 4.110361e-04 2.926097e-04 2.763090e-03 < Transition dipole moment: 3 -> 35 1.133627e-03 1.840495e-04 2.114789e-04 1.167779e-03 2.881393e-03 4.678072e-04 5.375260e-04 2.968198e-03 < Transition dipole moment: 3 -> 36 1.651624e-03 5.013076e-04 3.561376e-05 1.726395e-03 4.198010e-03 1.274197e-03 9.052116e-05 4.388059e-03 < Transition dipole moment: 3 -> 37 -1.552969e-03 -2.362231e-04 -1.902181e-04 1.582307e-03 -3.947253e-03 -6.004193e-04 -4.834862e-04 4.021824e-03 < Transition dipole moment: 3 -> 38 -1.598770e-02 -2.582335e-03 -7.756953e-04 1.621348e-02 -4.063670e-02 -6.563642e-03 -1.971621e-03 4.121055e-02 < Transition dipole moment: 3 -> 39 1.297076e-02 2.615660e-03 -7.082526e-04 1.325081e-02 3.296839e-02 6.648345e-03 -1.800199e-03 3.368020e-02 < Transition dipole moment: 3 -> 40 2.644660e-04 -1.885533e-04 3.636137e-05 3.268283e-04 6.722057e-04 -4.792547e-04 9.242140e-05 8.307149e-04 < Transition dipole moment: 3 -> 41 1.355275e-03 -1.553356e-04 -2.562693e-05 1.364389e-03 3.444767e-03 -3.948238e-04 -6.513718e-05 3.467932e-03 < Transition dipole moment: 3 -> 42 -7.054998e-04 -2.240190e-04 -1.003371e-05 7.402804e-04 -1.793202e-03 -5.693997e-04 -2.550315e-05 1.881606e-03 < Transition dipole moment: 3 -> 43 -6.417647e-04 -1.038328e-04 -7.936839e-05 6.549371e-04 -1.631204e-03 -2.639167e-04 -2.017344e-04 1.664684e-03 < Transition dipole moment: 3 -> 44 6.481014e-04 2.165306e-04 3.812188e-05 6.843787e-04 1.647310e-03 5.503661e-04 9.689618e-05 1.739518e-03 < Transition dipole moment: 3 -> 45 7.326160e-03 1.570576e-03 8.844427e-04 7.544638e-03 1.862124e-02 3.992006e-03 2.248029e-03 1.917656e-02 < Transition dipole moment: 3 -> 46 9.837498e-03 1.708751e-03 -2.578494e-04 9.988127e-03 2.500443e-02 4.343212e-03 -6.553880e-04 2.538729e-02 < Transition dipole moment: 3 -> 47 -2.693007e-03 -2.843873e-04 2.672701e-05 2.708113e-03 -6.844943e-03 -7.228405e-04 6.793330e-05 6.883339e-03 < Transition dipole moment: 3 -> 48 1.370360e-04 -1.617716e-04 4.015382e-05 2.157805e-04 3.483107e-04 -4.111825e-04 1.020608e-04 5.484595e-04 < Transition dipole moment: 3 -> 49 -1.967436e-04 -2.257899e-05 -2.693618e-05 1.998585e-04 -5.000725e-04 -5.739009e-05 -6.846496e-05 5.079897e-04 < Transition dipole moment: 4 -> 5 -3.154488e-04 2.430730e-04 -5.979739e-05 4.027011e-04 -8.017910e-04 6.178301e-04 -1.519898e-04 1.023564e-03 < Transition dipole moment: 4 -> 6 2.372185e-03 -9.582233e-04 -6.798414e-04 2.647194e-03 6.029493e-03 -2.435561e-03 -1.727985e-03 6.728498e-03 < Transition dipole moment: 4 -> 7 8.778690e-03 2.578762e-03 3.404615e-04 9.155945e-03 2.231321e-02 6.554561e-03 8.653669e-04 2.327209e-02 < Transition dipole moment: 4 -> 8 -2.147996e-03 7.293557e-04 -6.110651e-04 2.349308e-03 -5.459663e-03 1.853838e-03 -1.553173e-03 5.971346e-03 < Transition dipole moment: 4 -> 9 -2.858415e-02 3.874406e-04 5.315055e-04 2.859172e-02 -7.265368e-02 9.847760e-04 1.350952e-03 7.267291e-02 < Transition dipole moment: 4 -> 10 8.342485e-03 1.388044e-03 6.414083e-05 8.457413e-03 2.120449e-02 3.528057e-03 1.630298e-04 2.149660e-02 < Transition dipole moment: 4 -> 11 -6.689880e-02 -1.082868e-02 -6.006947e-04 6.777219e-02 -1.700398e-01 -2.752377e-02 -1.526814e-03 1.722598e-01 < Transition dipole moment: 4 -> 12 9.329185e-03 2.449212e-04 2.237779e-04 9.335082e-03 2.371243e-02 6.225278e-04 5.687868e-04 2.372742e-02 < Transition dipole moment: 4 -> 13 3.222421e-02 1.004928e-02 1.283167e-04 3.375506e-02 8.190578e-02 2.554273e-02 3.261485e-04 8.579682e-02 < Transition dipole moment: 4 -> 14 -1.203412e-02 -3.544625e-03 1.845547e-04 1.254665e-02 -3.058768e-02 -9.009541e-03 4.690912e-04 3.189040e-02 < Transition dipole moment: 4 -> 15 -4.575249e-03 -1.026822e-03 1.025668e-04 4.690180e-03 -1.162912e-02 -2.609922e-03 2.606990e-04 1.192125e-02 < Transition dipole moment: 4 -> 16 -1.096483e-03 -2.540931e-05 -2.069987e-04 1.116141e-03 -2.786983e-03 -6.458404e-05 -5.261384e-04 2.836947e-03 < Transition dipole moment: 4 -> 17 5.424987e-03 -4.144518e-03 6.047933e-05 6.827238e-03 1.378895e-02 -1.053432e-02 1.537232e-04 1.735311e-02 < Transition dipole moment: 4 -> 18 1.775524e-03 -5.629535e-04 5.869118e-05 1.863557e-03 4.512932e-03 -1.430885e-03 1.491781e-04 4.736691e-03 < Transition dipole moment: 4 -> 19 -2.225201e-02 3.510592e-03 1.893242e-03 2.260665e-02 -5.655897e-02 8.923036e-03 4.812143e-03 5.746038e-02 < Transition dipole moment: 4 -> 20 2.210390e-02 2.798530e-04 1.526841e-04 2.210620e-02 5.618252e-02 7.113156e-04 3.880843e-04 5.618836e-02 < Transition dipole moment: 4 -> 21 7.588158e-04 2.997279e-04 -2.869017e-05 8.163708e-04 1.928718e-03 7.618324e-04 -7.292317e-05 2.075008e-03 < Transition dipole moment: 4 -> 22 -1.015094e-02 1.282497e-03 -1.367799e-03 1.032265e-02 -2.580111e-02 3.259782e-03 -3.476600e-03 2.623757e-02 < Transition dipole moment: 4 -> 23 5.676932e-04 9.400134e-05 -1.055286e-05 5.755200e-04 1.442933e-03 2.389276e-04 -2.682269e-05 1.462826e-03 < Transition dipole moment: 4 -> 24 -5.859098e-03 -3.338132e-04 -1.124505e-04 5.869677e-03 -1.489234e-02 -8.484687e-04 -2.858207e-04 1.491923e-02 < Transition dipole moment: 4 -> 25 -3.901583e-03 -5.567218e-04 -3.881372e-05 3.941293e-03 -9.916836e-03 -1.415046e-03 -9.865466e-05 1.001777e-02 < Transition dipole moment: 4 -> 26 -2.580788e-03 -4.748034e-04 -1.309733e-04 2.627367e-03 -6.559709e-03 -1.206830e-03 -3.329011e-04 6.678102e-03 < Transition dipole moment: 4 -> 27 3.090910e-03 6.136745e-04 -2.739728e-05 3.151360e-03 7.856311e-03 1.559805e-03 -6.963696e-05 8.009961e-03 < Transition dipole moment: 4 -> 28 -2.123975e-03 -1.694670e-03 -1.974054e-04 2.724361e-03 -5.398607e-03 -4.307422e-03 -5.017545e-04 6.924637e-03 < Transition dipole moment: 4 -> 29 2.353986e-03 5.228179e-04 1.829832e-04 2.418279e-03 5.983237e-03 1.328871e-03 4.650971e-04 6.146653e-03 < Transition dipole moment: 4 -> 30 1.405650e-02 1.107046e-03 -1.182523e-05 1.410003e-02 3.572806e-02 2.813830e-03 -3.005675e-05 3.583871e-02 < Transition dipole moment: 4 -> 31 4.479692e-04 -1.205012e-04 3.228341e-05 4.650152e-04 1.138624e-03 -3.062835e-04 8.205627e-05 1.181951e-03 < Transition dipole moment: 4 -> 32 -5.615753e-03 -2.784921e-04 -5.578427e-04 5.650259e-03 -1.427382e-02 -7.078563e-04 -1.417895e-03 1.436153e-02 < Transition dipole moment: 4 -> 33 1.022859e-03 2.289956e-05 1.718076e-04 1.037441e-03 2.599850e-03 5.820490e-05 4.366914e-04 2.636912e-03 < Transition dipole moment: 4 -> 34 3.233822e-03 -1.523182e-03 7.057766e-04 3.643599e-03 8.219558e-03 -3.871544e-03 1.793905e-03 9.261106e-03 < Transition dipole moment: 4 -> 35 1.238592e-02 3.886880e-03 -3.147100e-05 1.298152e-02 3.148188e-02 9.879466e-03 -7.999132e-05 3.299574e-02 < Transition dipole moment: 4 -> 36 9.887025e-04 1.869911e-04 4.848849e-04 1.116965e-03 2.513032e-03 4.752842e-04 1.232455e-03 2.839043e-03 < Transition dipole moment: 4 -> 37 -1.019228e-02 -2.948546e-03 -1.098566e-05 1.061021e-02 -2.590620e-02 -7.494457e-03 -2.792277e-05 2.696848e-02 < Transition dipole moment: 4 -> 38 -1.284936e-03 -2.069967e-04 -4.960460e-05 1.302447e-03 -3.265983e-03 -5.261332e-04 -1.260824e-04 3.310492e-03 < Transition dipole moment: 4 -> 39 -1.544689e-03 -4.628026e-04 7.474172e-05 1.614261e-03 -3.926210e-03 -1.176327e-03 1.899745e-04 4.103043e-03 < Transition dipole moment: 4 -> 40 1.150812e-02 -2.012866e-03 8.941169e-04 1.171700e-02 2.925074e-02 -5.116196e-03 2.272619e-03 2.978164e-02 < Transition dipole moment: 4 -> 41 -6.522089e-03 6.277916e-04 8.071705e-05 6.552731e-03 -1.657750e-02 1.595687e-03 2.051623e-04 1.665538e-02 < Transition dipole moment: 4 -> 42 -7.828083e-05 -1.025599e-04 -2.265532e-04 2.607159e-04 -1.989701e-04 -2.606813e-04 -5.758409e-04 6.626739e-04 < Transition dipole moment: 4 -> 43 -3.862891e-03 -1.127262e-03 -3.633482e-05 4.024173e-03 -9.818492e-03 -2.865214e-03 -9.235393e-05 1.022843e-02 < Transition dipole moment: 4 -> 44 -3.080952e-04 1.784214e-04 2.291782e-04 4.234141e-04 -7.831002e-04 4.535021e-04 5.825130e-04 1.076212e-03 < Transition dipole moment: 4 -> 45 1.054354e-03 2.276352e-04 1.818822e-05 1.078801e-03 2.679902e-03 5.785910e-04 4.622984e-05 2.742039e-03 < Transition dipole moment: 4 -> 46 9.099915e-04 -1.567612e-04 3.245581e-05 9.239654e-04 2.312968e-03 -3.984473e-04 8.249445e-05 2.348486e-03 < Transition dipole moment: 4 -> 47 5.711073e-03 -3.305382e-04 -1.777031e-04 5.723390e-03 1.451610e-02 -8.401444e-04 -4.516763e-04 1.454741e-02 < Transition dipole moment: 4 -> 48 6.661551e-03 -7.907098e-04 9.710852e-06 6.708321e-03 1.693198e-02 -2.009784e-03 2.468253e-05 1.705086e-02 < Transition dipole moment: 4 -> 49 -1.827681e-03 -5.520652e-04 -2.522582e-06 1.909240e-03 -4.645502e-03 -1.403210e-03 -6.411764e-06 4.852806e-03 < Transition dipole moment: 5 -> 6 3.073166e-03 -1.626966e-04 2.728698e-05 3.077591e-03 7.811211e-03 -4.135335e-04 6.935660e-05 7.822457e-03 < Transition dipole moment: 5 -> 7 -3.827678e-04 -5.615218e-04 7.490857e-05 6.836879e-04 -9.728988e-04 -1.427246e-03 1.903986e-04 1.737762e-03 < Transition dipole moment: 5 -> 8 5.118433e-05 -9.866940e-04 3.090409e-04 1.035225e-03 1.300976e-04 -2.507927e-03 7.855039e-04 2.631281e-03 < Transition dipole moment: 5 -> 9 8.293691e-04 2.086945e-03 1.902002e-04 2.253745e-03 2.108047e-03 5.304485e-03 4.834408e-04 5.728450e-03 < Transition dipole moment: 5 -> 10 -3.797998e-04 1.725707e-05 -2.412399e-04 4.502692e-04 -9.653550e-04 4.386309e-05 -6.131708e-04 1.144470e-03 < Transition dipole moment: 5 -> 11 1.058324e-02 -2.390849e-04 7.213676e-04 1.061049e-02 2.689991e-02 -6.076934e-04 1.833534e-03 2.696917e-02 < Transition dipole moment: 5 -> 12 -5.614789e-03 -8.259471e-04 -2.515183e-04 5.680784e-03 -1.427137e-02 -2.099349e-03 -6.392958e-04 1.443912e-02 < Transition dipole moment: 5 -> 13 5.874024e-03 -5.564236e-04 1.382646e-03 6.060155e-03 1.493028e-02 -1.414288e-03 3.514337e-03 1.540338e-02 < Transition dipole moment: 5 -> 14 7.386835e-04 9.866202e-04 -3.639180e-04 1.285111e-03 1.877547e-03 2.507739e-03 -9.249874e-04 3.266426e-03 < Transition dipole moment: 5 -> 15 -2.244469e-04 1.075854e-04 5.323122e-06 2.489565e-04 -5.704873e-04 2.734548e-04 1.353003e-05 6.327846e-04 < Transition dipole moment: 5 -> 16 1.653735e-03 -1.504703e-03 3.430869e-04 2.262007e-03 4.203375e-03 -3.824574e-03 8.720400e-04 5.749450e-03 < Transition dipole moment: 5 -> 17 -6.317324e-03 4.389685e-04 -4.460691e-04 6.348248e-03 -1.605704e-02 1.115747e-03 -1.133795e-03 1.613564e-02 < Transition dipole moment: 5 -> 18 -8.931359e-04 -2.484535e-04 -2.398111e-04 9.575647e-04 -2.270125e-03 -6.315060e-04 -6.095391e-04 2.433887e-03 < Transition dipole moment: 5 -> 19 -1.715628e-02 1.150595e-03 1.738152e-04 1.719569e-02 -4.360691e-02 2.924522e-03 4.417943e-04 4.370710e-02 < Transition dipole moment: 5 -> 20 -8.787510e-03 5.894123e-05 -1.077972e-03 8.853577e-03 -2.233563e-02 1.498137e-04 -2.739933e-03 2.250355e-02 < Transition dipole moment: 5 -> 21 5.944763e-05 6.845698e-05 3.868892e-07 9.066713e-05 1.511008e-04 1.740003e-04 9.833745e-07 2.304529e-04 < Transition dipole moment: 5 -> 22 3.421425e-04 -3.322361e-04 1.420063e-05 4.771205e-04 8.696396e-04 -8.444600e-04 3.609441e-05 1.212719e-03 < Transition dipole moment: 5 -> 23 2.518777e-04 7.075875e-05 -5.807002e-05 2.679950e-04 6.402095e-04 1.798508e-04 -1.475993e-04 6.811755e-04 < Transition dipole moment: 5 -> 24 2.771589e-03 -5.094474e-04 1.590678e-04 2.822507e-03 7.044678e-03 -1.294887e-03 4.043102e-04 7.174098e-03 < Transition dipole moment: 5 -> 25 -1.093566e-02 -8.864157e-04 -1.165224e-04 1.097214e-02 -2.779568e-02 -2.253044e-03 -2.961704e-04 2.788842e-02 < Transition dipole moment: 5 -> 26 -9.026406e-04 -1.122543e-04 1.213984e-05 9.096750e-04 -2.294284e-03 -2.853221e-04 3.085640e-05 2.312164e-03 < Transition dipole moment: 5 -> 27 -1.161418e-05 3.925200e-05 2.902840e-05 5.018224e-05 -2.952031e-05 9.976866e-05 7.378286e-05 1.275506e-04 < Transition dipole moment: 5 -> 28 -4.459392e-03 -1.695924e-03 -1.172653e-04 4.772429e-03 -1.133464e-02 -4.310610e-03 -2.980588e-04 1.213031e-02 < Transition dipole moment: 5 -> 29 8.061101e-04 7.970037e-04 -1.060543e-05 1.133641e-03 2.048928e-03 2.025782e-03 -2.695631e-05 2.881427e-03 < Transition dipole moment: 5 -> 30 -2.504790e-03 -6.278249e-04 2.156764e-04 2.591265e-03 -6.366542e-03 -1.595772e-03 5.481948e-04 6.586339e-03 < Transition dipole moment: 5 -> 31 -7.595223e-04 -5.337091e-05 -7.894013e-05 7.654764e-04 -1.930514e-03 -1.356554e-04 -2.006458e-04 1.945647e-03 < Transition dipole moment: 5 -> 32 -4.951491e-03 -9.230873e-04 -8.064691e-05 5.037446e-03 -1.258544e-02 -2.346254e-03 -2.049840e-04 1.280391e-02 < Transition dipole moment: 5 -> 33 6.957920e-04 1.622204e-04 8.306483e-07 7.144527e-04 1.768527e-03 4.123233e-04 2.111298e-06 1.815958e-03 < Transition dipole moment: 5 -> 34 7.715577e-04 8.877687e-05 1.013593e-05 7.767144e-04 1.961104e-03 2.256483e-04 2.576298e-05 1.974212e-03 < Transition dipole moment: 5 -> 35 -5.852161e-03 -1.081218e-03 -2.703545e-04 5.957341e-03 -1.487471e-02 -2.748184e-03 -6.871728e-04 1.514205e-02 < Transition dipole moment: 5 -> 36 4.519196e-04 4.478546e-04 3.787901e-05 6.373695e-04 1.148665e-03 1.138333e-03 9.627887e-05 1.620032e-03 < Transition dipole moment: 5 -> 37 1.460665e-03 6.959481e-04 8.953564e-05 1.620464e-03 3.712640e-03 1.768924e-03 2.275769e-04 4.118808e-03 < Transition dipole moment: 5 -> 38 -6.501062e-04 -1.112609e-04 -5.893188e-06 6.595845e-04 -1.652405e-03 -2.827970e-04 -1.497899e-05 1.676497e-03 < Transition dipole moment: 5 -> 39 -6.117335e-05 -1.720610e-05 -2.250638e-06 6.358691e-05 -1.554872e-04 -4.373356e-05 -5.720554e-06 1.616218e-04 < Transition dipole moment: 5 -> 40 -6.143154e-04 2.131719e-05 -1.155015e-05 6.147936e-04 -1.561434e-03 5.418290e-05 -2.935756e-05 1.562650e-03 < Transition dipole moment: 5 -> 41 -1.682878e-03 3.297964e-04 1.533926e-04 1.721735e-03 -4.277449e-03 8.382591e-04 3.898851e-04 4.376215e-03 < Transition dipole moment: 5 -> 42 1.965049e-04 -1.952408e-04 -2.697419e-05 2.783177e-04 4.994658e-04 -4.962526e-04 -6.856156e-05 7.074132e-04 < Transition dipole moment: 5 -> 43 2.478856e-04 1.473466e-04 -4.022973e-05 2.911644e-04 6.300626e-04 3.745177e-04 -1.022538e-04 7.400663e-04 < Transition dipole moment: 5 -> 44 -4.256173e-04 1.021462e-04 -3.063131e-06 4.377137e-04 -1.081811e-03 2.596297e-04 -7.785703e-06 1.112558e-03 < Transition dipole moment: 5 -> 45 -2.191580e-05 -3.897981e-06 -3.392204e-06 2.251674e-05 -5.570441e-05 -9.907681e-06 -8.622123e-06 5.723185e-05 < Transition dipole moment: 5 -> 46 3.333677e-05 -4.358170e-06 -6.265744e-06 3.419932e-05 8.473363e-05 -1.107737e-05 -1.592594e-05 8.692602e-05 < Transition dipole moment: 5 -> 47 1.903109e-04 -1.131390e-05 -1.919791e-06 1.906566e-04 4.837222e-04 -2.875708e-05 -4.879623e-06 4.846008e-04 < Transition dipole moment: 5 -> 48 -1.566589e-04 7.323815e-06 -1.502481e-05 1.575480e-04 -3.981872e-04 1.861528e-05 -3.818927e-05 4.004473e-04 < Transition dipole moment: 5 -> 49 9.157641e-04 -6.531056e-04 -2.127378e-04 1.144739e-03 2.327641e-03 -1.660029e-03 -5.407257e-04 2.909638e-03 < Transition dipole moment: 6 -> 7 3.865484e-03 4.537711e-04 2.316945e-04 3.898918e-03 9.825083e-03 1.153371e-03 5.889088e-04 9.910062e-03 < Transition dipole moment: 6 -> 8 -4.949087e-03 7.035666e-04 1.893782e-05 4.998882e-03 -1.257933e-02 1.788288e-03 4.813515e-05 1.270589e-02 < Transition dipole moment: 6 -> 9 -2.824665e-03 -1.067370e-02 -3.082493e-03 1.146335e-02 -7.179583e-03 -2.712985e-02 -7.834918e-03 2.913694e-02 < Transition dipole moment: 6 -> 10 1.930804e-02 6.385958e-03 2.143773e-04 2.033782e-02 4.907615e-02 1.623149e-02 5.448929e-04 5.169358e-02 < Transition dipole moment: 6 -> 11 -7.780962e-02 -1.976261e-02 1.011097e-03 8.028649e-02 -1.977724e-01 -5.023154e-02 2.569952e-03 2.040679e-01 < Transition dipole moment: 6 -> 12 8.188629e-03 1.517136e-03 8.627259e-04 8.372553e-03 2.081342e-02 3.856177e-03 2.192831e-03 2.128091e-02 < Transition dipole moment: 6 -> 13 9.897487e-02 6.622366e-03 3.853733e-04 9.919692e-02 2.515691e-01 1.683238e-02 9.795215e-04 2.521335e-01 < Transition dipole moment: 6 -> 14 -3.957673e-02 -4.424357e-03 -8.666067e-04 3.983269e-02 -1.005940e-01 -1.124560e-02 -2.202695e-03 1.012446e-01 < Transition dipole moment: 6 -> 15 -7.367671e-03 -2.476845e-04 1.906626e-04 7.374299e-03 -1.872676e-02 -6.295513e-04 4.846160e-04 1.874360e-02 < Transition dipole moment: 6 -> 16 1.965152e-02 -2.683528e-03 -9.542761e-04 1.985685e-02 4.994920e-02 -6.820849e-03 -2.425529e-03 5.047108e-02 < Transition dipole moment: 6 -> 17 -1.020575e-02 -2.482171e-03 -1.069770e-03 1.055760e-02 -2.594044e-02 -6.309052e-03 -2.719084e-03 2.683476e-02 < Transition dipole moment: 6 -> 18 -6.019075e-03 6.689365e-04 4.963351e-04 6.076438e-03 -1.529897e-02 1.700267e-03 1.261558e-03 1.544477e-02 < Transition dipole moment: 6 -> 19 5.212713e-02 -1.192924e-02 -5.381587e-03 5.374482e-02 1.324940e-01 -3.032111e-02 -1.367863e-02 1.366057e-01 < Transition dipole moment: 6 -> 20 6.225286e-03 5.286137e-03 -1.104558e-04 8.167597e-03 1.582310e-02 1.343602e-02 -2.807506e-04 2.075996e-02 < Transition dipole moment: 6 -> 21 2.462671e-03 1.685034e-04 -1.315463e-04 2.471931e-03 6.259486e-03 4.282931e-04 -3.343573e-04 6.283024e-03 < Transition dipole moment: 6 -> 22 -4.735654e-04 3.891886e-04 4.151891e-04 7.403471e-04 -1.203683e-03 9.892188e-04 1.055306e-03 1.881775e-03 < Transition dipole moment: 6 -> 23 5.695357e-04 3.169969e-04 -4.865494e-05 6.536247e-04 1.447616e-03 8.057259e-04 -1.236686e-04 1.661349e-03 < Transition dipole moment: 6 -> 24 -4.030135e-03 -1.794208e-03 7.962921e-05 4.412200e-03 -1.024358e-02 -4.560422e-03 2.023973e-04 1.121470e-02 < Transition dipole moment: 6 -> 25 4.981819e-03 1.514289e-04 6.404279e-05 4.984531e-03 1.266252e-02 3.848941e-04 1.627806e-04 1.266942e-02 < Transition dipole moment: 6 -> 26 8.855054e-04 -4.861816e-04 6.437835e-05 1.012244e-03 2.250731e-03 -1.235751e-03 1.636335e-04 2.572867e-03 < Transition dipole moment: 6 -> 27 2.547769e-03 -1.467118e-04 4.552333e-07 2.551990e-03 6.475784e-03 -3.729042e-04 1.157088e-06 6.486512e-03 < Transition dipole moment: 6 -> 28 -1.768174e-02 4.618102e-04 -9.962028e-05 1.768805e-02 -4.494252e-02 1.173805e-03 -2.532096e-04 4.495856e-02 < Transition dipole moment: 6 -> 29 8.704745e-03 -5.491380e-04 -8.482402e-05 8.722461e-03 2.212526e-02 -1.395770e-03 -2.156012e-04 2.217029e-02 < Transition dipole moment: 6 -> 30 9.271736e-04 2.478264e-03 8.155544e-06 2.646036e-03 2.356641e-03 6.299119e-03 2.072933e-05 6.725554e-03 < Transition dipole moment: 6 -> 31 -2.416752e-03 4.214047e-05 -4.227157e-05 2.417489e-03 -6.142773e-03 1.071104e-04 -1.074436e-04 6.144646e-03 < Transition dipole moment: 6 -> 32 -6.983082e-03 7.806264e-04 1.219745e-03 7.131661e-03 -1.774923e-02 1.984155e-03 3.100284e-03 1.812688e-02 < Transition dipole moment: 6 -> 33 1.381633e-03 -2.540808e-04 -2.092208e-04 1.420296e-03 3.511762e-03 -6.458091e-04 -5.317864e-04 3.610033e-03 < Transition dipole moment: 6 -> 34 1.476888e-03 2.028904e-04 -4.321410e-04 1.552131e-03 3.753876e-03 5.156960e-04 -1.098393e-03 3.945123e-03 < Transition dipole moment: 6 -> 35 2.776834e-02 2.598412e-03 2.094479e-04 2.789043e-02 7.058009e-02 6.604505e-03 5.323635e-04 7.089042e-02 < Transition dipole moment: 6 -> 36 5.386709e-03 -1.277534e-03 -8.096059e-04 5.595014e-03 1.369165e-02 -3.247168e-03 -2.057813e-03 1.422111e-02 < Transition dipole moment: 6 -> 37 -2.349639e-02 -2.255409e-03 -1.652436e-04 2.360497e-02 -5.972188e-02 -5.732680e-03 -4.200074e-04 5.999786e-02 < Transition dipole moment: 6 -> 38 1.751195e-03 1.337621e-04 -5.851825e-06 1.756306e-03 4.451095e-03 3.399895e-04 -1.487386e-05 4.464085e-03 < Transition dipole moment: 6 -> 39 -5.492228e-04 -9.829041e-05 2.113943e-05 5.583489e-04 -1.395985e-03 -2.498294e-04 5.373107e-05 1.419182e-03 < Transition dipole moment: 6 -> 40 -1.944952e-03 4.733782e-04 -2.911841e-04 2.022798e-03 -4.943575e-03 1.203208e-03 -7.401164e-04 5.141441e-03 < Transition dipole moment: 6 -> 41 8.763831e-04 -8.853044e-04 -6.753354e-05 1.247546e-03 2.227544e-03 -2.250220e-03 -1.716532e-04 3.170947e-03 < Transition dipole moment: 6 -> 42 -3.576555e-03 8.744624e-04 5.529405e-04 3.723194e-03 -9.090697e-03 2.222662e-03 1.405435e-03 9.463416e-03 < Transition dipole moment: 6 -> 43 -9.582848e-03 -8.579141e-04 -4.812989e-05 9.621294e-03 -2.435717e-02 -2.180600e-03 -1.223340e-04 2.445490e-02 < Transition dipole moment: 6 -> 44 4.342540e-03 -1.810657e-04 -1.678332e-04 4.349553e-03 1.103764e-02 -4.602231e-04 -4.265896e-04 1.105546e-02 < Transition dipole moment: 6 -> 45 -6.086194e-04 -3.958827e-05 -1.161293e-05 6.100161e-04 -1.546957e-03 -1.006234e-04 -2.951713e-05 1.550507e-03 < Transition dipole moment: 6 -> 46 -7.595679e-04 -2.241790e-05 3.086907e-05 7.605254e-04 -1.930629e-03 -5.698064e-05 7.846137e-05 1.933063e-03 < Transition dipole moment: 6 -> 47 -1.696660e-03 1.369001e-04 9.178244e-05 1.704647e-03 -4.312481e-03 3.479655e-04 2.332877e-04 4.332781e-03 < Transition dipole moment: 6 -> 48 -3.113682e-04 4.910386e-04 2.071625e-05 5.818060e-04 -7.914191e-04 1.248096e-03 5.265546e-05 1.478804e-03 < Transition dipole moment: 6 -> 49 -4.403675e-03 -4.770552e-04 -4.128247e-05 4.429632e-03 -1.119303e-02 -1.212554e-03 -1.049296e-04 1.125900e-02 < Transition dipole moment: 7 -> 8 2.378488e-01 4.069823e-02 2.825567e-03 2.413221e-01 6.045514e-01 1.034446e-01 7.181877e-03 6.133798e-01 < Transition dipole moment: 7 -> 9 3.111566e-02 1.591176e-02 3.222307e-03 3.509632e-02 7.908814e-02 4.044366e-02 8.190288e-03 8.920597e-02 < Transition dipole moment: 7 -> 10 1.012055e-02 6.396808e-02 2.749773e-02 7.035955e-02 2.572388e-02 1.625907e-01 6.989227e-02 1.788362e-01 < Transition dipole moment: 7 -> 11 1.976099e-02 1.371225e-02 6.637764e-03 2.495160e-02 5.022744e-02 3.485308e-02 1.687152e-02 6.342067e-02 < Transition dipole moment: 7 -> 12 1.979711e-01 5.122339e-02 4.600921e-03 2.045423e-01 5.031925e-01 1.301969e-01 1.169438e-02 5.198948e-01 < Transition dipole moment: 7 -> 13 2.475163e-02 -1.709825e-03 8.126696e-04 2.482393e-02 6.291239e-02 -4.345944e-03 2.065600e-03 6.309614e-02 < Transition dipole moment: 7 -> 14 -1.363025e-02 7.600033e-03 2.272715e-03 1.577052e-02 -3.464464e-02 1.931736e-02 5.776667e-03 4.008468e-02 < Transition dipole moment: 7 -> 15 -6.527793e-03 -4.517642e-03 -1.726478e-03 8.124156e-03 -1.659200e-02 -1.148270e-02 -4.388271e-03 2.064955e-02 < Transition dipole moment: 7 -> 16 -4.472493e-03 -3.149942e-03 -6.916539e-04 5.513957e-03 -1.136795e-02 -8.006356e-03 -1.758009e-03 1.401508e-02 < Transition dipole moment: 7 -> 17 -9.763346e-03 -1.480413e-03 -8.299936e-04 9.909765e-03 -2.481596e-02 -3.762834e-03 -2.109634e-03 2.518812e-02 < Transition dipole moment: 7 -> 18 6.110586e-02 1.603491e-02 2.250603e-03 6.321479e-02 1.553156e-01 4.075668e-02 5.720464e-03 1.606760e-01 < Transition dipole moment: 7 -> 19 -4.722670e-03 2.280713e-03 8.887086e-05 5.245299e-03 -1.200383e-02 5.796996e-03 2.258872e-04 1.333222e-02 < Transition dipole moment: 7 -> 20 -1.005433e-02 -2.402843e-03 -1.275975e-03 1.041592e-02 -2.555557e-02 -6.107420e-03 -3.243205e-03 2.647463e-02 < Transition dipole moment: 7 -> 21 -3.077076e-03 6.009392e-03 2.210996e-03 7.104203e-03 -7.821149e-03 1.527435e-02 5.619792e-03 1.805709e-02 < Transition dipole moment: 7 -> 22 -3.778347e-03 -1.076442e-03 -1.141350e-04 3.930352e-03 -9.603603e-03 -2.736044e-03 -2.901022e-04 9.989959e-03 < Transition dipole moment: 7 -> 23 -2.392478e-02 -5.292344e-03 -6.302406e-04 2.451125e-02 -6.081074e-02 -1.345180e-02 -1.601912e-03 6.230139e-02 < Transition dipole moment: 7 -> 24 1.215605e-03 3.023560e-04 3.365691e-04 1.297071e-03 3.089760e-03 7.685124e-04 8.554735e-04 3.296826e-03 < Transition dipole moment: 7 -> 25 9.680290e-03 -9.835658e-04 1.726116e-04 9.731660e-03 2.460485e-02 -2.499975e-03 4.387351e-04 2.473542e-02 < Transition dipole moment: 7 -> 26 2.513579e-02 -9.766461e-04 1.591222e-03 2.520503e-02 6.388881e-02 -2.482387e-03 4.044484e-03 6.406481e-02 < Transition dipole moment: 7 -> 27 3.792137e-02 -1.144044e-02 -1.749635e-03 3.964814e-02 9.638652e-02 -2.907870e-02 -4.447129e-03 1.007755e-01 < Transition dipole moment: 7 -> 28 6.027548e-04 -1.187049e-03 -9.089898e-04 1.612036e-03 1.532050e-03 -3.017178e-03 -2.310422e-03 4.097389e-03 < Transition dipole moment: 7 -> 29 -1.164175e-02 -1.697647e-03 -9.189632e-04 1.180071e-02 -2.959038e-02 -4.314990e-03 -2.335772e-03 2.999442e-02 < Transition dipole moment: 7 -> 30 1.511087e-03 -9.276298e-04 -2.268227e-04 1.787549e-03 3.840801e-03 -2.357800e-03 -5.765259e-04 4.543496e-03 < Transition dipole moment: 7 -> 31 -3.036639e-02 1.542882e-02 -2.361226e-03 3.414295e-02 -7.718367e-02 3.921614e-02 -6.001639e-03 8.678275e-02 < Transition dipole moment: 7 -> 32 -6.246609e-04 2.784889e-04 -2.152692e-04 7.170063e-04 -1.587730e-03 7.078482e-04 -5.471600e-04 1.822449e-03 < Transition dipole moment: 7 -> 33 3.414416e-04 -1.319369e-03 -9.324267e-04 1.651283e-03 8.678582e-04 -3.353501e-03 -2.369993e-03 4.197143e-03 < Transition dipole moment: 7 -> 34 6.998879e-04 -7.047189e-05 -4.719492e-05 7.050083e-04 1.778938e-03 -1.791217e-04 -1.199576e-04 1.791953e-03 < Transition dipole moment: 7 -> 35 -7.546215e-04 3.990078e-04 -4.155288e-05 8.546271e-04 -1.918057e-03 1.014177e-03 -1.056169e-04 2.172246e-03 < Transition dipole moment: 7 -> 36 -9.533488e-04 -1.371777e-04 -8.772816e-07 9.631679e-04 -2.423171e-03 -3.486711e-04 -2.229828e-06 2.448129e-03 < Transition dipole moment: 7 -> 37 -1.929549e-03 1.020674e-04 6.222115e-06 1.932256e-03 -4.904425e-03 2.594294e-04 1.581504e-05 4.911307e-03 < Transition dipole moment: 7 -> 38 -4.606137e-03 -1.864242e-03 -6.154673e-04 5.007065e-03 -1.170763e-02 -4.738432e-03 -1.564362e-03 1.272669e-02 < Transition dipole moment: 7 -> 39 3.252585e-03 9.378040e-04 -2.366943e-04 3.393348e-03 8.267249e-03 2.383661e-03 -6.016171e-04 8.625032e-03 < Transition dipole moment: 7 -> 40 1.814222e-03 6.466599e-04 8.984884e-05 1.928119e-03 4.611293e-03 1.643646e-03 2.283730e-04 4.900791e-03 < Transition dipole moment: 7 -> 41 1.028097e-03 5.762299e-04 2.723693e-04 1.209632e-03 2.613162e-03 1.464631e-03 6.922938e-04 3.074578e-03 < Transition dipole moment: 7 -> 42 5.797987e-04 2.741132e-05 8.518077e-06 5.805088e-04 1.473701e-03 6.967265e-05 2.165080e-05 1.475506e-03 < Transition dipole moment: 7 -> 43 -1.097044e-03 1.112408e-04 -1.570570e-06 1.102671e-03 -2.788408e-03 2.827459e-04 -3.991993e-06 2.802710e-03 < Transition dipole moment: 7 -> 44 -6.790854e-04 -1.701029e-05 -1.300084e-06 6.792997e-04 -1.726063e-03 -4.323584e-05 -3.304485e-06 1.726608e-03 < Transition dipole moment: 7 -> 45 6.663770e-04 5.018733e-04 2.086211e-04 8.599174e-04 1.693762e-03 1.275635e-03 5.302621e-04 2.185693e-03 < Transition dipole moment: 7 -> 46 2.677159e-03 7.217037e-04 3.934974e-05 2.773010e-03 6.804661e-03 1.834388e-03 1.000171e-04 7.048290e-03 < Transition dipole moment: 7 -> 47 -1.055573e-03 -4.853934e-04 -3.866884e-05 1.162470e-03 -2.683001e-03 -1.233747e-03 -9.828641e-05 2.954706e-03 < Transition dipole moment: 7 -> 48 -6.622396e-04 -1.839370e-04 -1.095070e-04 6.959783e-04 -1.683245e-03 -4.675212e-04 -2.783391e-04 1.769001e-03 < Transition dipole moment: 7 -> 49 -4.909790e-04 1.784330e-05 1.209181e-06 4.913046e-04 -1.247944e-03 4.535315e-05 3.073432e-06 1.248772e-03 < Transition dipole moment: 8 -> 9 -2.064440e-02 2.653948e-03 -4.134801e-03 2.122101e-02 -5.247284e-02 6.745663e-03 -1.050962e-02 5.393844e-02 < Transition dipole moment: 8 -> 10 -2.060836e-01 -4.751839e-02 3.534941e-03 2.115206e-01 -5.238124e-01 -1.207797e-01 8.984925e-03 5.376317e-01 < Transition dipole moment: 8 -> 11 -7.000878e-02 -1.422029e-02 -7.121897e-04 7.144195e-02 -1.779446e-01 -3.614437e-02 -1.810206e-03 1.815874e-01 < Transition dipole moment: 8 -> 12 -7.066481e-02 5.173710e-02 -2.746379e-02 9.178509e-02 -1.796121e-01 1.315026e-01 -6.980599e-02 2.332945e-01 < Transition dipole moment: 8 -> 13 4.778464e-03 -1.060055e-03 -1.442770e-04 4.896759e-03 1.214565e-02 -2.694391e-03 -3.667157e-04 1.244632e-02 < Transition dipole moment: 8 -> 14 -2.429363e-02 -4.922972e-03 2.738396e-04 2.478893e-02 -6.174827e-02 -1.251295e-02 6.960311e-04 6.300720e-02 < Transition dipole moment: 8 -> 15 1.490714e-02 4.177544e-03 -8.467661e-04 1.550457e-02 3.789018e-02 1.061826e-02 -2.152265e-03 3.940870e-02 < Transition dipole moment: 8 -> 16 1.154664e-02 -1.288886e-03 5.140740e-04 1.162972e-02 2.934863e-02 -3.276023e-03 1.306646e-03 2.955979e-02 < Transition dipole moment: 8 -> 17 7.748242e-03 -1.674837e-04 4.643905e-04 7.763953e-03 1.969407e-02 -4.257012e-04 1.180363e-03 1.973400e-02 < Transition dipole moment: 8 -> 18 -3.173327e-02 1.304783e-02 -7.532428e-03 3.512810e-02 -8.065795e-02 3.316427e-02 -1.914553e-02 8.928675e-02 < Transition dipole moment: 8 -> 19 2.016128e-02 -3.106179e-03 9.585522e-05 2.039938e-02 5.124488e-02 -7.895122e-03 2.436397e-04 5.185007e-02 < Transition dipole moment: 8 -> 20 1.269003e-02 3.184097e-03 3.032925e-04 1.308691e-02 3.225484e-02 8.093169e-03 7.708928e-04 3.326362e-02 < Transition dipole moment: 8 -> 21 -1.300664e-02 -4.461306e-03 8.704559e-04 1.377801e-02 -3.305958e-02 -1.133951e-02 2.212479e-03 3.502021e-02 < Transition dipole moment: 8 -> 22 -1.372697e-03 -7.387463e-04 3.548224e-04 1.598731e-03 -3.489049e-03 -1.877706e-03 9.018687e-04 4.063571e-03 < Transition dipole moment: 8 -> 23 5.015177e-03 -4.859238e-03 2.112878e-03 7.295783e-03 1.274731e-02 -1.235095e-02 5.370400e-03 1.854403e-02 < Transition dipole moment: 8 -> 24 -3.337146e-03 -1.992880e-03 3.019133e-04 3.898623e-03 -8.482180e-03 -5.065396e-03 7.673872e-04 9.909314e-03 < Transition dipole moment: 8 -> 25 2.837364e-03 -4.450400e-04 5.368376e-05 2.872556e-03 7.211862e-03 -1.131179e-03 1.364505e-04 7.301311e-03 < Transition dipole moment: 8 -> 26 -1.012552e-01 6.180726e-03 -2.765290e-03 1.014814e-01 -2.573652e-01 1.570984e-02 -7.028666e-03 2.579400e-01 < Transition dipole moment: 8 -> 27 -1.582807e-02 -1.312246e-03 -6.792163e-04 1.589689e-02 -4.023095e-02 -3.335398e-03 -1.726396e-03 4.040587e-02 < Transition dipole moment: 8 -> 28 -2.091794e-02 1.463620e-03 1.326314e-03 2.101098e-02 -5.316810e-02 3.720152e-03 3.371155e-03 5.340460e-02 < Transition dipole moment: 8 -> 29 -5.993321e-02 6.691737e-03 2.313924e-03 6.035001e-02 -1.523351e-01 1.700870e-02 5.881410e-03 1.533944e-01 < Transition dipole moment: 8 -> 30 -6.374525e-03 1.789114e-03 -1.264641e-04 6.622045e-03 -1.620243e-02 4.547475e-03 -3.214397e-04 1.683156e-02 < Transition dipole moment: 8 -> 31 6.866474e-03 1.031496e-02 -1.741998e-03 1.251325e-02 1.745284e-02 2.621801e-02 -4.427719e-03 3.180551e-02 < Transition dipole moment: 8 -> 32 4.917551e-03 1.842787e-04 -1.650030e-04 4.923768e-03 1.249917e-02 4.683899e-04 -4.193958e-04 1.251497e-02 < Transition dipole moment: 8 -> 33 1.937703e-03 1.823198e-03 -3.230873e-04 2.680136e-03 4.925150e-03 4.634107e-03 -8.212061e-04 6.812226e-03 < Transition dipole moment: 8 -> 34 -9.782321e-05 4.059218e-04 -8.996121e-05 4.271240e-04 -2.486418e-04 1.031751e-03 -2.286586e-04 1.085641e-03 < Transition dipole moment: 8 -> 35 4.202354e-04 5.316518e-04 -9.281091e-05 6.840068e-04 1.068132e-03 1.351324e-03 -2.359019e-04 1.738572e-03 < Transition dipole moment: 8 -> 36 7.883571e-04 -3.111288e-04 9.265633e-05 8.525803e-04 2.003804e-03 -7.908106e-04 2.355089e-04 2.167043e-03 < Transition dipole moment: 8 -> 37 -1.343905e-03 -4.279832e-04 8.280406e-05 1.412837e-03 -3.415868e-03 -1.087825e-03 2.104670e-04 3.591074e-03 < Transition dipole moment: 8 -> 38 4.668923e-03 1.705527e-04 6.201217e-04 4.713012e-03 1.186722e-02 4.335017e-04 1.576193e-03 1.197928e-02 < Transition dipole moment: 8 -> 39 2.352994e-03 2.175206e-03 -8.775731e-04 3.322384e-03 5.980716e-03 5.528823e-03 -2.230569e-03 8.444660e-03 < Transition dipole moment: 8 -> 40 -3.228698e-04 3.765256e-04 -2.188950e-04 5.421545e-04 -8.206532e-04 9.570329e-04 -5.563757e-04 1.378019e-03 < Transition dipole moment: 8 -> 41 -2.425063e-03 -6.114006e-04 -1.734285e-05 2.501008e-03 -6.163895e-03 -1.554026e-03 -4.408114e-05 6.356929e-03 < Transition dipole moment: 8 -> 42 -8.390128e-04 1.902174e-04 -4.631147e-05 8.615508e-04 -2.132558e-03 4.834845e-04 -1.177120e-04 2.189844e-03 < Transition dipole moment: 8 -> 43 -7.301625e-04 -1.311376e-04 2.136599e-05 7.421529e-04 -1.855888e-03 -3.333187e-04 5.430695e-05 1.886365e-03 < Transition dipole moment: 8 -> 44 6.056047e-04 -2.229258e-04 4.444768e-05 6.468606e-04 1.539294e-03 -5.666210e-04 1.129747e-04 1.644156e-03 < Transition dipole moment: 8 -> 45 -2.314333e-03 -3.780890e-04 -5.252719e-05 2.345602e-03 -5.882449e-03 -9.610065e-04 -1.335108e-04 5.961927e-03 < Transition dipole moment: 8 -> 46 -2.830911e-04 9.565441e-04 -4.736749e-04 1.104303e-03 -7.195459e-04 2.431293e-03 -1.203962e-03 2.806859e-03 < Transition dipole moment: 8 -> 47 -2.254569e-05 -3.170973e-04 1.960710e-04 3.735008e-04 -5.730543e-05 -8.059812e-04 4.983629e-04 9.493447e-04 < Transition dipole moment: 8 -> 48 8.657998e-04 3.123210e-04 -3.247414e-06 9.204152e-04 2.200644e-03 7.938410e-04 -8.254105e-06 2.339463e-03 < Transition dipole moment: 8 -> 49 -2.814276e-04 -1.058873e-04 2.385317e-05 3.016332e-04 -7.153177e-04 -2.691388e-04 6.062871e-05 7.666753e-04 < Transition dipole moment: 9 -> 10 3.301778e-02 9.117299e-03 1.049051e-03 3.426951e-02 8.392283e-02 2.317387e-02 2.666421e-03 8.710442e-02 < Transition dipole moment: 9 -> 11 -3.036444e-01 -4.408853e-02 -2.621268e-03 3.068397e-01 -7.717873e-01 -1.120619e-01 -6.662600e-03 7.799089e-01 < Transition dipole moment: 9 -> 12 6.685471e-02 1.129556e-03 2.063319e-03 6.689608e-02 1.699278e-01 2.871045e-03 5.244434e-03 1.700329e-01 < Transition dipole moment: 9 -> 13 1.069535e-01 5.568848e-02 4.407990e-03 1.206636e-01 2.718488e-01 1.415460e-01 1.120400e-02 3.066962e-01 < Transition dipole moment: 9 -> 14 -6.042980e-02 -1.847100e-02 -1.011437e-05 6.318970e-02 -1.535973e-01 -4.694860e-02 -2.570818e-05 1.606122e-01 < Transition dipole moment: 9 -> 15 9.661396e-03 -4.254724e-03 -1.457573e-03 1.065691e-02 2.455682e-02 -1.081443e-02 -3.704781e-03 2.708717e-02 < Transition dipole moment: 9 -> 16 -3.116825e-02 2.130650e-02 6.501746e-03 3.831056e-02 -7.922179e-02 5.415572e-02 1.652579e-02 9.737575e-02 < Transition dipole moment: 9 -> 17 -7.199200e-02 9.918864e-03 4.934680e-03 7.283943e-02 -1.829854e-01 2.521124e-02 1.254271e-02 1.851394e-01 < Transition dipole moment: 9 -> 18 2.682783e-02 -4.043737e-03 -9.358625e-04 2.714701e-02 6.818955e-02 -1.027816e-02 -2.378726e-03 6.900083e-02 < Transition dipole moment: 9 -> 19 -8.744196e-02 3.308309e-02 1.220541e-02 9.428445e-02 -2.222553e-01 8.408884e-02 3.102306e-02 2.396472e-01 < Transition dipole moment: 9 -> 20 6.536188e-02 9.162188e-03 3.342811e-04 6.600176e-02 1.661334e-01 2.328796e-02 8.496579e-04 1.677598e-01 < Transition dipole moment: 9 -> 21 -2.497232e-03 9.704289e-04 2.443300e-04 2.690278e-03 -6.347332e-03 2.466585e-03 6.210250e-04 6.838006e-03 < Transition dipole moment: 9 -> 22 7.731630e-03 2.200717e-04 -1.463918e-03 7.872077e-03 1.965185e-02 5.593666e-04 -3.720910e-03 2.000883e-02 < Transition dipole moment: 9 -> 23 -9.690100e-04 8.377741e-04 -9.029690e-05 1.284134e-03 -2.462978e-03 2.129410e-03 -2.295119e-04 3.263943e-03 < Transition dipole moment: 9 -> 24 -2.490491e-02 -3.982813e-03 3.288783e-04 2.522351e-02 -6.330197e-02 -1.012330e-02 8.359255e-04 6.411177e-02 < Transition dipole moment: 9 -> 25 2.477609e-02 4.990742e-03 2.818766e-04 2.527532e-02 6.297456e-02 1.268520e-02 7.164590e-04 6.424347e-02 < Transition dipole moment: 9 -> 26 4.904459e-03 -7.917348e-04 3.072193e-04 4.977444e-03 1.246589e-02 -2.012389e-03 7.808736e-04 1.265140e-02 < Transition dipole moment: 9 -> 27 2.404280e-03 -5.680298e-05 -1.420805e-04 2.409144e-03 6.111072e-03 -1.443788e-04 -3.611326e-04 6.123435e-03 < Transition dipole moment: 9 -> 28 1.597474e-02 -7.263261e-03 -1.339340e-03 1.759946e-02 4.060374e-02 -1.846137e-02 -3.404265e-03 4.473337e-02 < Transition dipole moment: 9 -> 29 -2.632662e-03 2.894342e-03 1.003725e-03 4.039256e-03 -6.691561e-03 7.356684e-03 2.551215e-03 1.026677e-02 < Transition dipole moment: 9 -> 30 3.318892e-02 -2.877849e-03 -1.896580e-04 3.331400e-02 8.435784e-02 -7.314764e-03 -4.820628e-04 8.467576e-02 < Transition dipole moment: 9 -> 31 8.606721e-04 -1.422945e-04 -4.187529e-05 8.733601e-04 2.187611e-03 -3.616766e-04 -1.064364e-04 2.219860e-03 < Transition dipole moment: 9 -> 32 -1.953624e-02 -4.154940e-03 -2.907156e-03 2.018365e-02 -4.965619e-02 -1.056080e-02 -7.389256e-03 5.130174e-02 < Transition dipole moment: 9 -> 33 3.126037e-03 9.628531e-04 5.039473e-04 3.309555e-03 7.945596e-03 2.447329e-03 1.280906e-03 8.412053e-03 < Transition dipole moment: 9 -> 34 1.132611e-02 7.916160e-04 7.031599e-04 1.137549e-02 2.878811e-02 2.012088e-03 1.787254e-03 2.891363e-02 < Transition dipole moment: 9 -> 35 2.744823e-02 1.372621e-02 5.595177e-04 3.069409e-02 6.976646e-02 3.488855e-02 1.422153e-03 7.801662e-02 < Transition dipole moment: 9 -> 36 -6.874911e-04 5.918339e-03 2.487114e-03 6.456401e-03 -1.747428e-03 1.504292e-02 6.321614e-03 1.641054e-02 < Transition dipole moment: 9 -> 37 -2.975714e-02 -1.179063e-02 -5.357576e-04 3.201239e-02 -7.563512e-02 -2.996879e-02 -1.361760e-03 8.136740e-02 < Transition dipole moment: 9 -> 38 5.717403e-04 6.593650e-04 6.892722e-05 8.754428e-04 1.453219e-03 1.675939e-03 1.751956e-04 2.225154e-03 < Transition dipole moment: 9 -> 39 5.446667e-04 -3.565184e-05 -4.070211e-05 5.473477e-04 1.384405e-03 -9.061796e-05 -1.034545e-04 1.391219e-03 < Transition dipole moment: 9 -> 40 -1.207570e-02 2.218969e-03 -4.577667e-04 1.228641e-02 -3.069337e-02 5.640058e-03 -1.163527e-03 3.122895e-02 < Transition dipole moment: 9 -> 41 -4.206505e-03 -1.343427e-03 -1.163063e-04 4.417353e-03 -1.069187e-02 -3.414652e-03 -2.956213e-04 1.122779e-02 < Transition dipole moment: 9 -> 42 2.163136e-03 -3.211141e-03 -1.292986e-03 4.081960e-03 5.498143e-03 -8.161909e-03 -3.286442e-03 1.037531e-02 < Transition dipole moment: 9 -> 43 -1.194736e-02 -4.720495e-03 -2.558785e-04 1.284865e-02 -3.036716e-02 -1.199831e-02 -6.503783e-04 3.265803e-02 < Transition dipole moment: 9 -> 44 -3.680105e-03 1.614199e-03 7.601172e-04 4.089815e-03 -9.353895e-03 4.102884e-03 1.932026e-03 1.039527e-02 < Transition dipole moment: 9 -> 45 -3.330567e-04 -2.553171e-04 -7.283359e-05 4.259323e-04 -8.465459e-04 -6.489514e-04 -1.851246e-04 1.082612e-03 < Transition dipole moment: 9 -> 46 -1.539436e-04 -1.114364e-04 -3.597442e-05 1.934189e-04 -3.912857e-04 -2.832431e-04 -9.143788e-05 4.916218e-04 < Transition dipole moment: 9 -> 47 -3.746079e-03 2.370414e-04 -3.224631e-05 3.753710e-03 -9.521586e-03 6.024993e-04 -8.196196e-05 9.540981e-03 < Transition dipole moment: 9 -> 48 3.247366e-03 6.076148e-04 -7.052728e-06 3.303730e-03 8.253983e-03 1.544403e-03 -1.792625e-05 8.397246e-03 < Transition dipole moment: 9 -> 49 -5.939557e-03 -2.222680e-03 -1.063059e-04 6.342708e-03 -1.509685e-02 -5.649491e-03 -2.702027e-04 1.612156e-02 < Transition dipole moment: 10 -> 11 -1.033494e-01 1.597661e-03 1.314111e-03 1.033701e-01 -2.626881e-01 4.060849e-03 3.340137e-03 2.627407e-01 < Transition dipole moment: 10 -> 12 -3.202431e-01 -4.087579e-02 1.594395e-04 3.228413e-01 -8.139770e-01 -1.038959e-01 4.052548e-04 8.205810e-01 < Transition dipole moment: 10 -> 13 5.543500e-03 5.300586e-03 -3.282079e-03 8.342580e-03 1.409017e-02 1.347275e-02 -8.342215e-03 2.120473e-02 < Transition dipole moment: 10 -> 14 2.191182e-02 1.037678e-02 6.220564e-03 2.502999e-02 5.569429e-02 2.637514e-02 1.581110e-02 6.361991e-02 < Transition dipole moment: 10 -> 15 5.603069e-02 6.215908e-03 -1.641102e-03 5.639831e-02 1.424158e-01 1.579927e-02 -4.171266e-03 1.433502e-01 < Transition dipole moment: 10 -> 16 -1.967914e-02 -7.088710e-03 -1.015016e-03 2.094155e-02 -5.001940e-02 -1.801771e-02 -2.579915e-03 5.322813e-02 < Transition dipole moment: 10 -> 17 -1.543613e-02 -5.320274e-03 3.827535e-04 1.633175e-02 -3.923473e-02 -1.352279e-02 9.728626e-04 4.151116e-02 < Transition dipole moment: 10 -> 18 -5.930273e-02 -3.076960e-03 3.605143e-04 5.938359e-02 -1.507325e-01 -7.820854e-03 9.163362e-04 1.509381e-01 < Transition dipole moment: 10 -> 19 -3.984220e-02 -1.656662e-02 -7.279167e-04 4.315534e-02 -1.012688e-01 -4.210815e-02 -1.850180e-03 1.096900e-01 < Transition dipole moment: 10 -> 20 1.324502e-02 -2.763226e-05 4.838139e-04 1.325389e-02 3.366550e-02 -7.023422e-05 1.229733e-03 3.368803e-02 < Transition dipole moment: 10 -> 21 -4.232704e-03 5.138828e-03 5.923538e-04 6.683878e-03 -1.075846e-02 1.306160e-02 1.505613e-03 1.698873e-02 < Transition dipole moment: 10 -> 22 -1.992485e-03 3.493928e-05 4.439990e-05 1.993286e-03 -5.064392e-03 8.880682e-05 1.128533e-04 5.066428e-03 < Transition dipole moment: 10 -> 23 2.837446e-02 3.779564e-03 -2.811870e-05 2.862510e-02 7.212071e-02 9.606695e-03 -7.147062e-05 7.275775e-02 < Transition dipole moment: 10 -> 24 -5.262831e-03 7.469797e-04 -3.686852e-04 5.328348e-03 -1.337678e-02 1.898633e-03 -9.371044e-04 1.354331e-02 < Transition dipole moment: 10 -> 25 -1.374948e-03 5.891489e-04 -4.684527e-04 1.567490e-03 -3.494770e-03 1.497467e-03 -1.190688e-03 3.984164e-03 < Transition dipole moment: 10 -> 26 2.039374e-02 5.930216e-03 4.463509e-04 2.124315e-02 5.183573e-02 1.507311e-02 1.134511e-03 5.399471e-02 < Transition dipole moment: 10 -> 27 3.291362e-02 -1.446157e-02 -8.056829e-04 3.595960e-02 8.365809e-02 -3.675766e-02 -2.047842e-03 9.140020e-02 < Transition dipole moment: 10 -> 28 1.242375e-02 -5.566812e-04 1.922024e-04 1.243770e-02 3.157802e-02 -1.414943e-03 4.885298e-04 3.161348e-02 < Transition dipole moment: 10 -> 29 5.614035e-03 4.246886e-03 5.167373e-04 7.058360e-03 1.426946e-02 1.079451e-02 1.313415e-03 1.794057e-02 < Transition dipole moment: 10 -> 30 -9.703308e-03 2.421271e-03 -3.440745e-04 1.000675e-02 -2.466335e-02 6.154259e-03 -8.745504e-04 2.543464e-02 < Transition dipole moment: 10 -> 31 -2.825180e-02 6.558783e-03 1.295280e-03 2.903204e-02 -7.180893e-02 1.667077e-02 3.292274e-03 7.379211e-02 < Transition dipole moment: 10 -> 32 1.082941e-02 3.851543e-03 1.947319e-04 1.149558e-02 2.752562e-02 9.789647e-03 4.949593e-04 2.921887e-02 < Transition dipole moment: 10 -> 33 1.277498e-03 -2.326665e-03 -3.660289e-04 2.679431e-03 3.247077e-03 -5.913794e-03 -9.303528e-04 6.810435e-03 < Transition dipole moment: 10 -> 34 -2.243646e-03 -1.166955e-03 -1.681978e-04 2.534566e-03 -5.702781e-03 -2.966105e-03 -4.275163e-04 6.442224e-03 < Transition dipole moment: 10 -> 35 -4.518997e-04 -2.660688e-04 -1.052716e-03 1.176102e-03 -1.148615e-03 -6.762795e-04 -2.675737e-03 2.989354e-03 < Transition dipole moment: 10 -> 36 -9.431541e-03 -3.483239e-03 -1.622394e-04 1.005551e-02 -2.397259e-02 -8.853512e-03 -4.123715e-04 2.555856e-02 < Transition dipole moment: 10 -> 37 1.292619e-03 7.509772e-05 9.109644e-04 1.583148e-03 3.285509e-03 1.908794e-04 2.315441e-03 4.023962e-03 < Transition dipole moment: 10 -> 38 -5.225466e-04 -1.363564e-03 -5.689752e-04 1.567193e-03 -1.328181e-03 -3.465834e-03 -1.446191e-03 3.983408e-03 < Transition dipole moment: 10 -> 39 4.681444e-04 3.139700e-04 -3.321157e-04 6.542455e-04 1.189905e-03 7.980322e-04 -8.441540e-04 1.662926e-03 < Transition dipole moment: 10 -> 40 -1.232435e-03 2.493709e-04 -1.051883e-05 1.257454e-03 -3.132537e-03 6.338377e-04 -2.673619e-05 3.196131e-03 < Transition dipole moment: 10 -> 41 -1.375970e-03 1.385097e-07 -9.820301e-05 1.379470e-03 -3.497368e-03 3.520567e-07 -2.496072e-04 3.506264e-03 < Transition dipole moment: 10 -> 42 4.795624e-03 1.748775e-03 7.624245e-05 5.105100e-03 1.218926e-02 4.444944e-03 1.937890e-04 1.297587e-02 < Transition dipole moment: 10 -> 43 8.383974e-04 7.081213e-05 3.443122e-04 9.091070e-04 2.130994e-03 1.799865e-04 8.751545e-04 2.310720e-03 < Transition dipole moment: 10 -> 44 -3.462490e-03 -1.238104e-03 6.034738e-06 3.677197e-03 -8.800775e-03 -3.146947e-03 1.533878e-05 9.346505e-03 < Transition dipole moment: 10 -> 45 1.660453e-03 1.183580e-03 5.268293e-04 2.106066e-03 4.220452e-03 3.008361e-03 1.339067e-03 5.353088e-03 < Transition dipole moment: 10 -> 46 -4.772946e-04 2.499576e-04 -4.038840e-05 5.402963e-04 -1.213162e-03 6.353289e-04 -1.026571e-04 1.373297e-03 < Transition dipole moment: 10 -> 47 1.262544e-04 5.430730e-05 1.206548e-05 1.379675e-04 3.209067e-04 1.380354e-04 3.066741e-05 3.506784e-04 < Transition dipole moment: 10 -> 48 7.832651e-04 2.596197e-05 4.701942e-05 7.851045e-04 1.990862e-03 6.598877e-05 1.195115e-04 1.995537e-03 < Transition dipole moment: 10 -> 49 3.825421e-04 1.845926e-05 1.702260e-04 4.191134e-04 9.723252e-04 4.691877e-05 4.326714e-04 1.065280e-03 < Transition dipole moment: 11 -> 12 -2.078569e-02 -1.828034e-04 -1.580196e-04 2.078710e-02 -5.283198e-02 -4.646399e-04 -4.016459e-04 5.283555e-02 < Transition dipole moment: 11 -> 13 4.891197e-02 -4.157888e-02 1.376533e-02 6.565568e-02 1.243219e-01 -1.056830e-01 3.498800e-02 1.668801e-01 < Transition dipole moment: 11 -> 14 2.172086e-03 2.710186e-02 -5.898519e-03 2.782124e-02 5.520892e-03 6.888608e-02 -1.499254e-02 7.071456e-02 < Transition dipole moment: 11 -> 15 -1.279489e-02 -3.966616e-03 6.173314e-04 1.340986e-02 -3.252138e-02 -1.008214e-02 1.569100e-03 3.408448e-02 < Transition dipole moment: 11 -> 16 7.369814e-02 3.028679e-02 -1.597559e-03 7.969478e-02 1.873220e-01 7.698137e-02 -4.060591e-03 2.025640e-01 < Transition dipole moment: 11 -> 17 1.023752e-01 2.090662e-02 -1.184548e-03 1.044949e-01 2.602119e-01 5.313934e-02 -3.010822e-03 2.655995e-01 < Transition dipole moment: 11 -> 18 -2.119993e-02 -4.220649e-03 4.652341e-04 2.162100e-02 -5.388487e-02 -1.072782e-02 1.182507e-03 5.495511e-02 < Transition dipole moment: 11 -> 19 1.572767e-01 4.255202e-02 -2.637720e-03 1.629527e-01 3.997576e-01 1.081565e-01 -6.704417e-03 4.141847e-01 < Transition dipole moment: 11 -> 20 -1.207849e-02 -4.974417e-03 -3.798481e-04 1.306825e-02 -3.070047e-02 -1.264371e-02 -9.654777e-04 3.321618e-02 < Transition dipole moment: 11 -> 21 -4.534866e-03 1.162200e-03 6.480763e-05 4.681871e-03 -1.152648e-02 2.954017e-03 1.647246e-04 1.190013e-02 < Transition dipole moment: 11 -> 22 2.608155e-02 3.735223e-03 4.217892e-04 2.635104e-02 6.629271e-02 9.493991e-03 1.072082e-03 6.697767e-02 < Transition dipole moment: 11 -> 23 -6.232972e-03 -7.702093e-04 -2.063832e-04 6.283770e-03 -1.584264e-02 -1.957677e-03 -5.245740e-04 1.597175e-02 < Transition dipole moment: 11 -> 24 3.770639e-02 -1.575475e-03 3.102941e-03 3.786663e-02 9.584009e-02 -4.004459e-03 7.886890e-03 9.624740e-02 < Transition dipole moment: 11 -> 25 3.558177e-03 -1.269786e-02 1.600289e-03 1.328372e-02 9.043986e-03 -3.227475e-02 4.067529e-03 3.376386e-02 < Transition dipole moment: 11 -> 26 4.622887e-03 1.148396e-03 2.145045e-04 4.768219e-03 1.175021e-02 2.918933e-03 5.452161e-04 1.211961e-02 < Transition dipole moment: 11 -> 27 1.143869e-02 -2.394850e-03 -5.937811e-05 1.168685e-02 2.907426e-02 -6.087102e-03 -1.509241e-04 2.970502e-02 < Transition dipole moment: 11 -> 28 -3.393479e-02 2.658874e-03 -3.777482e-04 3.404089e-02 -8.625365e-02 6.758184e-03 -9.601403e-04 8.652333e-02 < Transition dipole moment: 11 -> 29 1.674555e-02 -2.200856e-04 2.161761e-04 1.674839e-02 4.256294e-02 -5.594018e-04 5.494650e-04 4.257016e-02 < Transition dipole moment: 11 -> 30 5.650512e-02 -5.715821e-03 1.821377e-03 5.682268e-02 1.436217e-01 -1.452817e-02 4.629480e-03 1.444289e-01 < Transition dipole moment: 11 -> 31 -8.754350e-03 2.103326e-03 2.458384e-05 9.003512e-03 -2.225134e-02 5.346123e-03 6.248589e-05 2.288465e-02 < Transition dipole moment: 11 -> 32 -3.624004e-02 -1.443447e-02 6.146564e-04 3.901374e-02 -9.211300e-02 -3.668877e-02 1.562301e-03 9.916306e-02 < Transition dipole moment: 11 -> 33 6.615132e-03 2.291868e-03 -1.464255e-04 7.002434e-03 1.681399e-02 5.825350e-03 -3.721767e-04 1.779841e-02 < Transition dipole moment: 11 -> 34 6.658106e-03 3.699570e-03 -3.124127e-05 7.616966e-03 1.692322e-02 9.403371e-03 -7.940740e-05 1.936040e-02 < Transition dipole moment: 11 -> 35 -9.430488e-03 -1.791651e-03 2.517425e-03 9.923787e-03 -2.396991e-02 -4.553923e-03 6.398658e-03 2.522376e-02 < Transition dipole moment: 11 -> 36 3.648270e-02 1.119174e-02 -5.141309e-04 3.816421e-02 9.272980e-02 2.844656e-02 -1.306791e-03 9.700377e-02 < Transition dipole moment: 11 -> 37 3.336985e-03 4.636062e-03 -2.248501e-03 6.138753e-03 8.481771e-03 1.178370e-02 -5.715119e-03 1.560316e-02 < Transition dipole moment: 11 -> 38 -4.142889e-04 -4.800774e-04 4.130702e-05 6.354650e-04 -1.053017e-03 -1.220235e-03 1.049920e-04 1.615191e-03 < Transition dipole moment: 11 -> 39 2.587507e-05 -1.052433e-04 4.770421e-05 1.184118e-04 6.576789e-05 -2.675018e-04 1.212520e-04 3.009729e-04 < Transition dipole moment: 11 -> 40 -5.058974e-03 -2.426874e-03 1.165801e-04 5.612176e-03 -1.285863e-02 -6.168500e-03 2.963171e-04 1.426473e-02 < Transition dipole moment: 11 -> 41 1.603112e-02 -2.368975e-03 -3.099997e-05 1.620524e-02 4.074705e-02 -6.021334e-03 -7.879409e-05 4.118962e-02 < Transition dipole moment: 11 -> 42 -1.844200e-02 -5.482667e-03 2.722800e-04 1.924165e-02 -4.687490e-02 -1.393555e-02 6.920669e-04 4.890741e-02 < Transition dipole moment: 11 -> 43 -8.795360e-04 2.180550e-03 -8.417528e-04 2.497384e-03 -2.235558e-03 5.542405e-03 -2.139523e-03 6.347719e-03 < Transition dipole moment: 11 -> 44 1.430718e-02 4.321469e-03 -2.792430e-04 1.494819e-02 3.636524e-02 1.098408e-02 -7.097650e-04 3.799453e-02 < Transition dipole moment: 11 -> 45 -5.468281e-04 1.727771e-04 -1.603868e-05 5.736987e-04 -1.389899e-03 4.391557e-04 -4.076627e-05 1.458197e-03 < Transition dipole moment: 11 -> 46 -1.384418e-04 1.039182e-04 5.858766e-05 1.827502e-04 -3.518840e-04 2.641338e-04 1.489150e-04 4.645047e-04 < Transition dipole moment: 11 -> 47 1.117278e-03 1.015788e-03 -7.229864e-06 1.510029e-03 2.839838e-03 2.581875e-03 -1.837648e-05 3.838111e-03 < Transition dipole moment: 11 -> 48 1.257133e-03 -1.250775e-03 -2.404738e-05 1.773527e-03 3.195315e-03 -3.179152e-03 -6.112235e-05 4.507858e-03 < Transition dipole moment: 11 -> 49 1.727427e-04 1.044628e-03 -4.248374e-04 1.140865e-03 4.390682e-04 2.655179e-03 -1.079829e-03 2.899791e-03 < Transition dipole moment: 12 -> 13 -1.091772e-02 -4.122839e-03 1.058259e-03 1.171812e-02 -2.775008e-02 -1.047921e-02 2.689827e-03 2.978449e-02 < Transition dipole moment: 12 -> 14 4.942273e-02 1.165435e-02 3.138647e-03 5.087515e-02 1.256201e-01 2.962241e-02 7.977647e-03 1.293118e-01 < Transition dipole moment: 12 -> 15 -3.055135e-02 -7.765777e-03 4.971731e-03 3.191254e-02 -7.765379e-02 -1.973864e-02 1.263688e-02 8.111360e-02 < Transition dipole moment: 12 -> 16 -2.052581e-02 -4.614440e-03 -9.884232e-04 2.106131e-02 -5.217141e-02 -1.172874e-02 -2.512322e-03 5.353253e-02 < Transition dipole moment: 12 -> 17 -1.215679e-02 7.353797e-04 -1.234709e-03 1.224144e-02 -3.089948e-02 1.869149e-03 -3.138319e-03 3.111463e-02 < Transition dipole moment: 12 -> 18 3.390991e-02 -2.972127e-03 2.551378e-03 3.413539e-02 8.619040e-02 -7.554395e-03 6.484956e-03 8.676352e-02 < Transition dipole moment: 12 -> 19 -1.659826e-02 -4.920493e-03 -3.525857e-03 1.766763e-02 -4.218858e-02 -1.250665e-02 -8.961836e-03 4.490664e-02 < Transition dipole moment: 12 -> 20 2.669829e-03 2.236679e-03 -2.013605e-04 3.488734e-03 6.786029e-03 5.685072e-03 -5.118076e-04 8.867479e-03 < Transition dipole moment: 12 -> 21 -3.275112e-02 -3.268656e-03 -3.574691e-04 3.291577e-02 -8.324506e-02 -8.308095e-03 -9.085961e-04 8.366355e-02 < Transition dipole moment: 12 -> 22 -9.175680e-03 -3.196687e-04 -1.254556e-04 9.182104e-03 -2.332226e-02 -8.125170e-04 -3.188765e-04 2.333859e-02 < Transition dipole moment: 12 -> 23 -5.291352e-02 -4.750631e-03 -1.382584e-03 5.314433e-02 -1.344928e-01 -1.207490e-02 -3.514178e-03 1.350794e-01 < Transition dipole moment: 12 -> 24 -1.029974e-02 -3.889426e-04 -6.129231e-04 1.032529e-02 -2.617934e-02 -9.885936e-04 -1.557895e-03 2.624428e-02 < Transition dipole moment: 12 -> 25 -5.497187e-03 -5.056493e-04 1.757007e-04 5.523189e-03 -1.397246e-02 -1.285233e-03 4.465868e-04 1.403855e-02 < Transition dipole moment: 12 -> 26 4.607187e-02 -5.824188e-03 1.325731e-03 4.645746e-02 1.171030e-01 -1.480361e-02 3.369674e-03 1.180831e-01 < Transition dipole moment: 12 -> 27 6.077557e-03 -4.418583e-03 6.065921e-04 7.538470e-03 1.544761e-02 -1.123092e-02 1.541804e-03 1.916088e-02 < Transition dipole moment: 12 -> 28 2.779407e-02 -1.436984e-03 6.924818e-04 2.783981e-02 7.064551e-02 -3.652449e-03 1.760114e-03 7.076175e-02 < Transition dipole moment: 12 -> 29 6.603695e-02 -5.589847e-03 1.288298e-03 6.628563e-02 1.678492e-01 -1.420798e-02 3.274528e-03 1.684813e-01 < Transition dipole moment: 12 -> 30 -8.125123e-04 1.502066e-04 7.608979e-05 8.297758e-04 -2.065201e-03 3.817872e-04 1.934010e-04 2.109080e-03 < Transition dipole moment: 12 -> 31 -7.666103e-03 -3.849418e-05 -5.794093e-04 7.688064e-03 -1.948529e-02 -9.784247e-05 -1.472712e-03 1.954111e-02 < Transition dipole moment: 12 -> 32 6.254521e-03 1.381584e-03 9.108974e-04 6.469741e-03 1.589741e-02 3.511637e-03 2.315271e-03 1.644444e-02 < Transition dipole moment: 12 -> 33 5.598481e-03 -2.477529e-04 -1.054197e-04 5.604952e-03 1.422992e-02 -6.297253e-04 -2.679502e-04 1.424637e-02 < Transition dipole moment: 12 -> 34 -1.724548e-04 -1.851844e-04 -2.759629e-04 3.744188e-04 -4.383363e-04 -4.706919e-04 -7.014280e-04 9.516779e-04 < Transition dipole moment: 12 -> 35 -4.524240e-03 -2.467601e-03 -2.365020e-04 5.158851e-03 -1.149947e-02 -6.272018e-03 -6.011283e-04 1.311249e-02 < Transition dipole moment: 12 -> 36 -4.369419e-03 -1.019949e-03 -7.259861e-04 4.545236e-03 -1.110596e-02 -2.592453e-03 -1.845273e-03 1.155284e-02 < Transition dipole moment: 12 -> 37 5.034279e-03 1.975974e-03 1.233933e-04 5.409590e-03 1.279586e-02 5.022426e-03 3.136345e-04 1.374981e-02 < Transition dipole moment: 12 -> 38 -1.009476e-02 -1.699638e-03 -5.826192e-04 1.025341e-02 -2.565834e-02 -4.320050e-03 -1.480870e-03 2.606158e-02 < Transition dipole moment: 12 -> 39 7.682753e-04 -9.497296e-04 5.923159e-04 1.357598e-03 1.952761e-03 -2.413972e-03 1.505517e-03 3.450670e-03 < Transition dipole moment: 12 -> 40 4.235798e-04 5.124350e-04 -4.658791e-05 6.664683e-04 1.076633e-03 1.302480e-03 -1.184147e-04 1.693994e-03 < Transition dipole moment: 12 -> 41 -1.837368e-03 -1.713139e-04 -2.692485e-06 1.845340e-03 -4.670126e-03 -4.354367e-04 -6.843615e-06 4.690387e-03 < Transition dipole moment: 12 -> 42 2.202876e-03 4.941868e-04 3.664572e-04 2.287176e-03 5.599154e-03 1.256098e-03 9.314416e-04 5.813423e-03 < Transition dipole moment: 12 -> 43 2.363565e-03 7.578847e-04 5.258290e-05 2.482659e-03 6.007585e-03 1.926351e-03 1.336524e-04 6.310291e-03 < Transition dipole moment: 12 -> 44 -1.469856e-03 -2.553076e-04 -2.406485e-04 1.511149e-03 -3.736002e-03 -6.489272e-04 -6.116677e-04 3.840957e-03 < Transition dipole moment: 12 -> 45 5.124048e-03 1.138087e-03 1.894907e-04 5.252335e-03 1.302403e-02 2.892728e-03 4.816374e-04 1.335011e-02 < Transition dipole moment: 12 -> 46 1.399422e-03 3.554124e-05 7.236573e-04 1.575857e-03 3.556976e-03 9.033684e-05 1.839354e-03 4.005429e-03 < Transition dipole moment: 12 -> 47 -1.538951e-03 -1.069924e-04 -1.502931e-04 1.549969e-03 -3.911624e-03 -2.719477e-04 -3.820071e-04 3.939630e-03 < Transition dipole moment: 12 -> 48 1.270410e-04 3.914939e-04 5.179179e-07 4.115910e-04 3.229060e-04 9.950785e-04 1.316416e-06 1.046160e-03 < Transition dipole moment: 12 -> 49 9.675527e-04 3.525305e-04 1.855431e-05 1.029942e-03 2.459274e-03 8.960434e-04 4.716036e-05 2.617852e-03 < Transition dipole moment: 13 -> 14 -2.772572e-01 -3.249212e-02 -1.509440e-02 2.795624e-01 -7.047176e-01 -8.258675e-02 -3.836615e-02 7.105769e-01 < Transition dipole moment: 13 -> 15 9.738031e-03 -1.686554e-03 1.046669e-03 9.938271e-03 2.475161e-02 -4.286794e-03 2.660368e-03 2.526057e-02 < Transition dipole moment: 13 -> 16 -1.503331e-01 -1.637378e-03 9.596457e-04 1.503450e-01 -3.821086e-01 -4.161799e-03 2.439177e-03 3.821390e-01 < Transition dipole moment: 13 -> 17 -1.156290e-01 -4.388638e-03 5.154637e-04 1.157134e-01 -2.938997e-01 -1.115481e-02 1.310178e-03 2.941143e-01 < Transition dipole moment: 13 -> 18 -7.349798e-02 -1.909979e-02 -5.200794e-03 7.611704e-02 -1.868133e-01 -4.854684e-02 -1.321910e-02 1.934703e-01 < Transition dipole moment: 13 -> 19 -2.428695e-01 -8.410010e-03 1.432516e-04 2.430151e-01 -6.173128e-01 -2.137612e-02 3.641093e-04 6.176829e-01 < Transition dipole moment: 13 -> 20 -7.952507e-03 2.638365e-03 -2.993470e-03 8.897427e-03 -2.021326e-02 6.706057e-03 -7.608643e-03 2.261501e-02 < Transition dipole moment: 13 -> 21 -5.176621e-03 -4.626942e-04 -6.021436e-04 5.232024e-03 -1.315766e-02 -1.176052e-03 -1.530497e-03 1.329848e-02 < Transition dipole moment: 13 -> 22 -1.034950e-02 -4.937070e-03 -1.946194e-05 1.146679e-02 -2.630582e-02 -1.254878e-02 -4.946732e-05 2.914567e-02 < Transition dipole moment: 13 -> 23 2.177915e-03 1.936044e-03 -7.418532e-05 2.914976e-03 5.535709e-03 4.920933e-03 -1.885603e-04 7.409130e-03 < Transition dipole moment: 13 -> 24 1.085278e-02 -2.213065e-03 1.489148e-03 1.117578e-02 2.758502e-02 -5.625052e-03 3.785039e-03 2.840601e-02 < Transition dipole moment: 13 -> 25 1.068071e-02 -2.520055e-03 2.781114e-03 1.132090e-02 2.714766e-02 -6.405343e-03 7.068887e-03 2.877487e-02 < Transition dipole moment: 13 -> 26 4.525446e-04 -6.418685e-04 -9.385758e-05 7.909494e-04 1.150254e-03 -1.631467e-03 -2.385622e-04 2.010393e-03 < Transition dipole moment: 13 -> 27 -3.545123e-03 1.295045e-03 4.794401e-05 3.774565e-03 -9.010806e-03 3.291677e-03 1.218616e-04 9.593989e-03 < Transition dipole moment: 13 -> 28 -2.134590e-02 -3.894088e-03 -1.284297e-03 2.173616e-02 -5.425588e-02 -9.897787e-03 -3.264357e-03 5.524783e-02 < Transition dipole moment: 13 -> 29 9.850059e-03 2.664078e-03 6.858510e-04 1.022699e-02 2.503636e-02 6.771413e-03 1.743260e-03 2.599443e-02 < Transition dipole moment: 13 -> 30 2.414212e-02 -9.507775e-03 2.437820e-03 2.606113e-02 6.136315e-02 -2.416636e-02 6.196321e-03 6.624080e-02 < Transition dipole moment: 13 -> 31 7.573236e-04 -3.182892e-04 -3.312025e-04 8.857438e-04 1.924925e-03 -8.090106e-04 -8.418329e-04 2.251337e-03 < Transition dipole moment: 13 -> 32 3.269067e-02 7.404552e-04 5.039926e-05 3.269910e-02 8.309142e-02 1.882050e-03 1.281022e-04 8.311283e-02 < Transition dipole moment: 13 -> 33 -2.066942e-03 1.022731e-03 4.357315e-04 2.346932e-03 -5.253643e-03 2.599523e-03 1.107519e-03 5.965307e-03 < Transition dipole moment: 13 -> 34 -6.762561e-03 -4.048923e-04 6.335466e-05 6.774967e-03 -1.718872e-02 -1.029134e-03 1.610315e-04 1.722025e-02 < Transition dipole moment: 13 -> 35 -9.034382e-03 1.002139e-03 1.813632e-03 9.268959e-03 -2.296311e-02 2.547184e-03 4.609794e-03 2.355935e-02 < Transition dipole moment: 13 -> 36 -4.315937e-02 -1.585755e-03 4.829493e-05 4.318852e-02 -1.097002e-01 -4.030588e-03 1.227535e-04 1.097743e-01 < Transition dipole moment: 13 -> 37 -1.031456e-02 -6.991076e-04 -2.406196e-03 1.061455e-02 -2.621700e-02 -1.776955e-03 -6.115942e-03 2.697950e-02 < Transition dipole moment: 13 -> 38 5.035929e-03 7.831993e-04 2.257749e-04 5.101466e-03 1.280006e-02 1.990695e-03 5.738627e-04 1.296664e-02 < Transition dipole moment: 13 -> 39 -1.534011e-03 -4.934247e-04 -5.525542e-05 1.612362e-03 -3.899067e-03 -1.254161e-03 -1.404453e-04 4.098215e-03 < Transition dipole moment: 13 -> 40 1.101184e-03 1.446849e-03 -6.548759e-05 1.819414e-03 2.798931e-03 3.677523e-03 -1.664529e-04 4.624489e-03 < Transition dipole moment: 13 -> 41 9.784199e-03 -1.583877e-03 3.780949e-04 9.918778e-03 2.486896e-02 -4.025813e-03 9.610216e-04 2.521103e-02 < Transition dipole moment: 13 -> 42 2.370124e-02 8.852608e-04 -1.711161e-07 2.371777e-02 6.024256e-02 2.250109e-03 -4.349338e-07 6.028457e-02 < Transition dipole moment: 13 -> 43 -6.364334e-03 -9.432015e-04 -1.457180e-03 6.596799e-03 -1.617653e-02 -2.397379e-03 -3.703782e-03 1.676739e-02 < Transition dipole moment: 13 -> 44 -1.866731e-02 -8.412943e-04 -1.097095e-04 1.868658e-02 -4.744757e-02 -2.138357e-03 -2.788538e-04 4.749655e-02 < Transition dipole moment: 13 -> 45 7.434689e-05 -1.752044e-05 -2.402356e-05 8.007220e-05 1.889710e-04 -4.453253e-05 -6.106180e-05 2.035233e-04 < Transition dipole moment: 13 -> 46 -3.542340e-04 -3.159564e-04 -1.868481e-05 4.750362e-04 -9.003733e-04 -8.030813e-04 -4.749206e-05 1.207422e-03 < Transition dipole moment: 13 -> 47 -4.424165e-04 -4.463578e-04 2.764484e-05 6.290723e-04 -1.124511e-03 -1.134529e-03 7.026618e-05 1.598943e-03 < Transition dipole moment: 13 -> 48 -1.081725e-04 3.229614e-04 -1.956388e-04 3.927848e-04 -2.749471e-04 8.208861e-04 -4.972642e-04 9.983595e-04 < Transition dipole moment: 13 -> 49 -1.541079e-03 -6.475224e-05 -4.869256e-04 1.617472e-03 -3.917034e-03 -1.645838e-04 -1.237642e-03 4.111204e-03 < Transition dipole moment: 14 -> 15 -6.581522e-02 -1.204835e-02 4.669270e-03 6.707166e-02 -1.672856e-01 -3.062385e-02 1.186810e-02 1.704792e-01 < Transition dipole moment: 14 -> 16 8.451517e-02 6.404511e-03 3.208505e-03 8.481820e-02 2.148162e-01 1.627865e-02 8.155207e-03 2.155864e-01 < Transition dipole moment: 14 -> 17 4.365862e-02 1.023070e-02 1.414451e-03 4.486360e-02 1.109692e-01 2.600384e-02 3.595176e-03 1.140319e-01 < Transition dipole moment: 14 -> 18 -2.325406e-01 -4.102118e-02 -1.044807e-02 2.363621e-01 -5.910594e-01 -1.042655e-01 -2.655634e-02 6.007727e-01 < Transition dipole moment: 14 -> 19 1.090444e-01 1.024373e-02 1.920913e-03 1.095414e-01 2.771634e-01 2.603698e-02 4.882476e-03 2.784265e-01 < Transition dipole moment: 14 -> 20 -1.829095e-02 -1.501041e-03 1.191167e-04 1.835282e-02 -4.649096e-02 -3.815267e-03 3.027644e-04 4.664822e-02 < Transition dipole moment: 14 -> 21 -9.375780e-04 -3.715096e-04 -4.217646e-04 1.093141e-03 -2.383086e-03 -9.442833e-04 -1.072019e-03 2.778488e-03 < Transition dipole moment: 14 -> 22 4.358954e-03 1.524168e-03 -1.110770e-05 4.617758e-03 1.107936e-02 3.874050e-03 -2.823297e-05 1.173717e-02 < Transition dipole moment: 14 -> 23 -1.032867e-03 6.286167e-04 1.644605e-04 1.220254e-03 -2.625286e-03 1.597785e-03 4.180170e-04 3.101577e-03 < Transition dipole moment: 14 -> 24 4.746339e-04 2.423011e-03 -7.216720e-04 2.572367e-03 1.206399e-03 6.158682e-03 -1.834308e-03 6.538306e-03 < Transition dipole moment: 14 -> 25 -1.441139e-02 -2.647825e-04 -1.252233e-03 1.446811e-02 -3.663010e-02 -6.730100e-04 -3.182858e-03 3.677428e-02 < Transition dipole moment: 14 -> 26 9.943556e-03 5.021576e-04 3.848613e-05 9.956302e-03 2.527400e-02 1.276358e-03 9.782201e-05 2.530640e-02 < Transition dipole moment: 14 -> 27 3.305267e-03 4.994801e-04 -7.115307e-04 3.417681e-03 8.401151e-03 1.269552e-03 -1.808531e-03 8.686880e-03 < Transition dipole moment: 14 -> 28 1.735629e-02 2.536390e-03 6.355940e-04 1.755215e-02 4.411530e-02 6.446862e-03 1.615519e-03 4.461313e-02 < Transition dipole moment: 14 -> 29 5.853192e-03 1.311679e-03 4.331556e-04 6.013982e-03 1.487733e-02 3.333956e-03 1.100972e-03 1.528602e-02 < Transition dipole moment: 14 -> 30 -7.171259e-03 4.809447e-03 -1.267276e-03 8.727183e-03 -1.822753e-02 1.222440e-02 -3.221096e-03 2.218229e-02 < Transition dipole moment: 14 -> 31 1.200012e-03 1.554316e-03 5.496414e-04 2.039126e-03 3.050127e-03 3.950679e-03 1.397049e-03 5.182942e-03 < Transition dipole moment: 14 -> 32 -1.388386e-02 -7.172528e-04 -1.063722e-04 1.390278e-02 -3.528925e-02 -1.823075e-03 -2.703711e-04 3.533734e-02 < Transition dipole moment: 14 -> 33 1.020798e-02 1.502060e-03 8.294227e-04 1.035118e-02 2.594610e-02 3.817856e-03 2.108183e-03 2.631009e-02 < Transition dipole moment: 14 -> 34 5.839565e-03 8.489927e-04 2.289827e-05 5.901003e-03 1.484270e-02 2.157925e-03 5.820160e-05 1.499886e-02 < Transition dipole moment: 14 -> 35 -8.179627e-04 -6.477626e-04 -8.981309e-04 1.376698e-03 -2.079054e-03 -1.646449e-03 -2.282821e-03 3.499219e-03 < Transition dipole moment: 14 -> 36 1.870812e-02 1.635964e-03 3.171447e-04 1.878219e-02 4.755131e-02 4.158207e-03 8.061017e-04 4.773958e-02 < Transition dipole moment: 14 -> 37 8.620465e-03 4.975545e-04 1.057919e-03 8.699378e-03 2.191104e-02 1.264658e-03 2.688962e-03 2.211162e-02 < Transition dipole moment: 14 -> 38 4.544124e-03 1.296292e-04 -8.763901e-05 4.546818e-03 1.155001e-02 3.294846e-04 -2.227562e-04 1.155686e-02 < Transition dipole moment: 14 -> 39 -2.019774e-03 -4.565378e-04 -2.654068e-04 2.087667e-03 -5.133755e-03 -1.160403e-03 -6.745970e-04 5.306322e-03 < Transition dipole moment: 14 -> 40 -2.185069e-03 -3.593136e-04 2.113284e-05 2.214516e-03 -5.553894e-03 -9.132843e-04 5.371434e-05 5.628739e-03 < Transition dipole moment: 14 -> 41 -4.856877e-03 1.135511e-03 -1.635852e-04 4.990531e-03 -1.234495e-02 2.886181e-03 -4.157922e-04 1.268467e-02 < Transition dipole moment: 14 -> 42 -9.501469e-03 -8.204030e-04 -1.472406e-04 9.537959e-03 -2.415033e-02 -2.085257e-03 -3.742483e-04 2.424308e-02 < Transition dipole moment: 14 -> 43 5.108854e-03 5.335293e-04 6.345926e-04 5.175688e-03 1.298541e-02 1.356097e-03 1.612974e-03 1.315529e-02 < Transition dipole moment: 14 -> 44 8.285709e-03 8.887793e-04 2.537021e-04 8.337102e-03 2.106018e-02 2.259052e-03 6.448465e-04 2.119080e-02 < Transition dipole moment: 14 -> 45 8.197988e-04 3.116471e-04 1.969396e-04 8.988766e-04 2.083721e-03 7.921280e-04 5.005707e-04 2.284717e-03 < Transition dipole moment: 14 -> 46 5.247903e-04 1.833014e-04 -8.901425e-05 5.629634e-04 1.333884e-03 4.659057e-04 -2.262517e-04 1.430911e-03 < Transition dipole moment: 14 -> 47 4.938162e-04 2.289636e-04 8.258300e-06 5.443776e-04 1.255156e-03 5.819675e-04 2.099051e-05 1.383670e-03 < Transition dipole moment: 14 -> 48 -1.498716e-04 -3.042854e-04 8.192244e-05 3.489447e-04 -3.809357e-04 -7.734164e-04 2.082261e-04 8.869290e-04 < Transition dipole moment: 14 -> 49 2.400650e-03 1.817856e-04 2.477780e-04 2.420240e-03 6.101845e-03 4.620529e-04 6.297890e-04 6.151637e-03 < Transition dipole moment: 15 -> 16 6.443669e-02 1.060925e-02 -4.275862e-03 6.544407e-02 1.637818e-01 2.696603e-02 -1.086816e-02 1.663423e-01 < Transition dipole moment: 15 -> 17 6.397301e-02 7.046599e-04 -1.880511e-03 6.400453e-02 1.626032e-01 1.791067e-03 -4.779782e-03 1.626833e-01 < Transition dipole moment: 15 -> 18 1.673015e-01 3.128863e-02 -1.460523e-02 1.708277e-01 4.252382e-01 7.952779e-02 -3.712279e-02 4.342007e-01 < Transition dipole moment: 15 -> 19 2.762305e-02 3.951094e-03 -9.439284e-04 2.792015e-02 7.021080e-02 1.004268e-02 -2.399227e-03 7.096597e-02 < Transition dipole moment: 15 -> 20 -1.272025e-02 -8.111595e-03 2.139217e-03 1.523742e-02 -3.233165e-02 -2.061762e-02 5.437348e-03 3.872966e-02 < Transition dipole moment: 15 -> 21 -1.562842e-02 -2.822559e-03 7.357168e-04 1.589829e-02 -3.972349e-02 -7.174232e-03 1.870006e-03 4.040943e-02 < Transition dipole moment: 15 -> 22 3.039806e-03 5.748953e-04 -1.726786e-04 3.098506e-03 7.726417e-03 1.461238e-03 -4.389052e-04 7.875619e-03 < Transition dipole moment: 15 -> 23 -7.801809e-02 -1.225423e-02 -3.787984e-04 7.897552e-02 -1.983022e-01 -3.114716e-02 -9.628097e-04 2.007358e-01 < Transition dipole moment: 15 -> 24 -4.671642e-03 1.391871e-04 -3.670921e-04 4.688110e-03 -1.187413e-02 3.537784e-04 -9.330552e-04 1.191599e-02 < Transition dipole moment: 15 -> 25 6.250660e-03 1.074579e-03 -8.446770e-06 6.342361e-03 1.588760e-02 2.731308e-03 -2.146955e-05 1.612068e-02 < Transition dipole moment: 15 -> 26 1.073568e-02 -7.829339e-04 -2.638163e-04 1.076742e-02 2.728739e-02 -1.990020e-03 -6.705542e-04 2.736807e-02 < Transition dipole moment: 15 -> 27 -1.839899e-03 -9.209998e-04 5.937098e-04 2.141486e-03 -4.676558e-03 -2.340948e-03 1.509060e-03 5.443114e-03 < Transition dipole moment: 15 -> 28 -1.716377e-03 -1.150416e-04 5.343696e-04 1.801315e-03 -4.362595e-03 -2.924068e-04 1.358232e-03 4.578486e-03 < Transition dipole moment: 15 -> 29 -2.158909e-03 -2.592468e-03 8.134452e-05 3.374670e-03 -5.487401e-03 -6.589398e-03 2.067572e-04 8.577557e-03 < Transition dipole moment: 15 -> 30 -3.842329e-03 -1.156908e-03 1.152081e-04 4.014374e-03 -9.766227e-03 -2.940567e-03 2.928298e-04 1.020352e-02 < Transition dipole moment: 15 -> 31 1.411994e-02 3.768753e-04 -3.570629e-04 1.412948e-02 3.588932e-02 9.579216e-04 -9.075637e-04 3.591358e-02 < Transition dipole moment: 15 -> 32 -5.746537e-04 4.333597e-04 -2.965021e-05 7.203517e-04 -1.460624e-03 1.101491e-03 -7.536332e-05 1.830952e-03 < Transition dipole moment: 15 -> 33 1.308020e-02 2.115888e-03 -6.280166e-04 1.326510e-02 3.324655e-02 5.378053e-03 -1.596259e-03 3.371653e-02 < Transition dipole moment: 15 -> 34 -7.793182e-04 -1.050325e-04 1.132931e-04 7.944835e-04 -1.980830e-03 -2.669661e-04 2.879625e-04 2.019376e-03 < Transition dipole moment: 15 -> 35 1.382654e-03 -2.430184e-04 -1.659907e-04 1.413628e-03 3.514357e-03 -6.176914e-04 -4.219064e-04 3.593084e-03 < Transition dipole moment: 15 -> 36 3.460359e-03 3.273938e-05 -1.052247e-04 3.462113e-03 8.795357e-03 8.321523e-05 -2.674545e-04 8.799816e-03 < Transition dipole moment: 15 -> 37 -7.477305e-04 1.111529e-04 1.229580e-04 7.658816e-04 -1.900542e-03 2.825225e-04 3.125283e-04 1.946677e-03 < Transition dipole moment: 15 -> 38 8.346977e-03 1.443686e-03 3.470192e-04 8.478011e-03 2.121590e-02 3.669485e-03 8.820350e-04 2.154896e-02 < Transition dipole moment: 15 -> 39 3.537050e-03 1.279532e-03 -6.002892e-05 3.761852e-03 8.990286e-03 3.252246e-03 -1.525783e-04 9.561675e-03 < Transition dipole moment: 15 -> 40 1.905231e-03 -7.006522e-04 1.096057e-04 2.032936e-03 4.842614e-03 -1.780881e-03 2.785900e-04 5.167210e-03 < Transition dipole moment: 15 -> 41 4.859309e-04 1.409563e-05 6.057022e-06 4.861730e-04 1.235113e-03 3.582752e-05 1.539542e-05 1.235729e-03 < Transition dipole moment: 15 -> 42 -1.982018e-03 -8.202969e-06 4.166327e-05 1.982473e-03 -5.037788e-03 -2.084987e-05 1.058975e-04 5.038944e-03 < Transition dipole moment: 15 -> 43 -6.262859e-04 5.579041e-05 7.252942e-05 6.329353e-04 -1.591860e-03 1.418051e-04 1.843514e-04 1.608761e-03 < Transition dipole moment: 15 -> 44 1.284787e-03 -3.360366e-05 -7.362297e-05 1.287333e-03 3.265602e-03 -8.541201e-05 -1.871310e-04 3.272074e-03 < Transition dipole moment: 15 -> 45 -2.423330e-03 -5.360537e-04 -1.681667e-04 2.487602e-03 -6.159492e-03 -1.362513e-03 -4.274371e-04 6.322855e-03 < Transition dipole moment: 15 -> 46 3.547429e-03 6.464503e-04 -3.942826e-05 3.606065e-03 9.016668e-03 1.643113e-03 -1.002167e-04 9.165706e-03 < Transition dipole moment: 15 -> 47 -5.647257e-04 -1.514102e-04 -8.389384e-06 5.847311e-04 -1.435390e-03 -3.848465e-04 -2.132369e-05 1.486239e-03 < Transition dipole moment: 15 -> 48 -2.464545e-04 -1.432934e-04 2.865806e-05 2.865207e-04 -6.264249e-04 -3.642155e-04 7.284154e-05 7.282630e-04 < Transition dipole moment: 15 -> 49 -5.199045e-04 3.885984e-06 2.786964e-05 5.206654e-04 -1.321466e-03 9.877187e-06 7.083758e-05 1.323400e-03 < Transition dipole moment: 16 -> 17 -2.493340e-01 4.845928e-02 -4.318237e-04 2.539998e-01 -6.337438e-01 1.231712e-01 -1.097587e-03 6.456033e-01 < Transition dipole moment: 16 -> 18 4.319411e-02 7.706674e-03 -1.367826e-03 4.389755e-02 1.097885e-01 1.958842e-02 -3.476669e-03 1.115765e-01 < Transition dipole moment: 16 -> 19 -9.286660e-03 6.576653e-04 -3.557855e-03 9.966590e-03 -2.360434e-02 1.671619e-03 -9.043168e-03 2.533255e-02 < Transition dipole moment: 16 -> 20 -1.879985e-01 2.796915e-02 -4.810145e-03 1.901285e-01 -4.778445e-01 7.109051e-02 -1.222617e-02 4.832584e-01 < Transition dipole moment: 16 -> 21 -5.088769e-04 -1.524238e-03 1.936558e-05 1.607057e-03 -1.293436e-03 -3.874228e-03 4.922240e-05 4.084733e-03 < Transition dipole moment: 16 -> 22 3.900815e-03 -6.265671e-04 1.275102e-03 4.151485e-03 9.914884e-03 -1.592575e-03 3.240988e-03 1.055202e-02 < Transition dipole moment: 16 -> 23 -1.084665e-02 -3.373594e-04 2.541902e-04 1.085488e-02 -2.756945e-02 -8.574823e-04 6.460872e-04 2.759035e-02 < Transition dipole moment: 16 -> 24 6.518518e-02 -4.419426e-03 4.005786e-03 6.545751e-02 1.656842e-01 -1.123306e-02 1.018169e-02 1.663764e-01 < Transition dipole moment: 16 -> 25 -3.905585e-02 -7.320006e-03 2.144393e-04 3.973648e-02 -9.927009e-02 -1.860560e-02 5.450505e-04 1.010001e-01 < Transition dipole moment: 16 -> 26 3.475210e-03 -9.293497e-04 -1.354225e-04 3.599877e-03 8.833106e-03 -2.362172e-03 -3.442098e-04 9.149978e-03 < Transition dipole moment: 16 -> 27 -3.376820e-03 1.480015e-03 -4.424234e-06 3.686920e-03 -8.583021e-03 3.761824e-03 -1.124528e-05 9.371217e-03 < Transition dipole moment: 16 -> 28 -3.895275e-03 -4.825785e-03 -1.251510e-03 6.326741e-03 -9.900805e-03 -1.226592e-02 -3.181021e-03 1.608097e-02 < Transition dipole moment: 16 -> 29 -2.411619e-03 7.881144e-04 3.011793e-04 2.554945e-03 -6.129726e-03 2.003187e-03 7.655215e-04 6.494023e-03 < Transition dipole moment: 16 -> 30 2.039764e-03 5.813128e-03 -7.945771e-04 6.211638e-03 5.184565e-03 1.477550e-02 -2.019614e-03 1.578841e-02 < Transition dipole moment: 16 -> 31 -1.629074e-03 -1.206985e-03 -2.604973e-04 2.044152e-03 -4.140694e-03 -3.067852e-03 -6.621182e-04 5.195716e-03 < Transition dipole moment: 16 -> 32 5.342285e-03 -1.149482e-03 3.741893e-05 5.464680e-03 1.357874e-02 -2.921693e-03 9.510945e-05 1.388983e-02 < Transition dipole moment: 16 -> 33 -1.677505e-03 7.812856e-04 -1.009197e-04 1.853272e-03 -4.263794e-03 1.985830e-03 -2.565123e-04 4.710548e-03 < Transition dipole moment: 16 -> 34 4.772338e-04 1.119434e-04 -8.966833e-04 1.021922e-03 1.213008e-03 2.845317e-04 -2.279142e-03 2.597467e-03 < Transition dipole moment: 16 -> 35 -9.167680e-03 3.731774e-04 9.346535e-05 9.175748e-03 -2.330192e-02 9.485225e-04 2.375653e-04 2.332243e-02 < Transition dipole moment: 16 -> 36 -5.742955e-03 1.831289e-03 2.031003e-04 6.031285e-03 -1.459714e-02 4.654674e-03 5.162295e-04 1.533000e-02 < Transition dipole moment: 16 -> 37 1.185492e-02 1.581168e-03 -2.045308e-04 1.196165e-02 3.013221e-02 4.018928e-03 -5.198655e-04 3.040349e-02 < Transition dipole moment: 16 -> 38 -5.205349e-04 3.229570e-05 5.232728e-05 5.241543e-04 -1.323068e-03 8.208751e-05 1.330027e-04 1.332268e-03 < Transition dipole moment: 16 -> 39 6.635948e-04 7.449206e-05 2.038194e-05 6.680737e-04 1.686690e-03 1.893400e-04 5.180575e-05 1.698074e-03 < Transition dipole moment: 16 -> 40 -1.707006e-02 3.254213e-03 -2.934849e-04 1.737996e-02 -4.338777e-02 8.271387e-03 -7.459644e-04 4.417546e-02 < Transition dipole moment: 16 -> 41 -1.482984e-02 3.114142e-03 3.970423e-04 1.515849e-02 -3.769371e-02 7.915362e-03 1.009181e-03 3.852904e-02 < Transition dipole moment: 16 -> 42 5.036422e-03 -8.780962e-04 -9.398284e-05 5.113260e-03 1.280131e-02 -2.231898e-03 -2.388806e-04 1.299661e-02 < Transition dipole moment: 16 -> 43 6.796945e-03 4.762713e-04 -1.514206e-04 6.815293e-03 1.727611e-02 1.210561e-03 -3.848728e-04 1.732275e-02 < Transition dipole moment: 16 -> 44 -1.024575e-03 1.303610e-03 3.716175e-04 1.699191e-03 -2.604211e-03 3.313446e-03 9.445576e-04 4.318915e-03 < Transition dipole moment: 16 -> 45 -1.194390e-05 -9.142096e-05 -4.377765e-05 1.020634e-04 -3.035838e-05 -2.323689e-04 -1.112717e-04 2.594193e-04 < Transition dipole moment: 16 -> 46 8.826323e-04 6.707393e-05 3.408206e-05 8.858331e-04 2.243428e-03 1.704849e-04 8.662798e-05 2.251564e-03 < Transition dipole moment: 16 -> 47 2.916909e-03 2.824896e-04 1.649540e-04 2.935195e-03 7.414045e-03 7.180170e-04 4.192712e-04 7.460523e-03 < Transition dipole moment: 16 -> 48 -3.879443e-03 1.339670e-05 -2.003190e-04 3.884635e-03 -9.860563e-03 3.405102e-05 -5.091602e-04 9.873758e-03 < Transition dipole moment: 16 -> 49 4.085379e-03 5.520033e-05 1.002817e-05 4.085764e-03 1.038400e-02 1.403053e-04 2.548907e-05 1.038498e-02 < Transition dipole moment: 17 -> 18 3.764482e-02 1.122025e-03 -5.355735e-04 3.766535e-02 9.568361e-02 2.851904e-03 -1.361292e-03 9.573579e-02 < Transition dipole moment: 17 -> 19 1.331150e-01 -1.387770e-02 -1.612080e-03 1.338461e-01 3.383446e-01 -3.527359e-02 -4.097501e-03 3.402030e-01 < Transition dipole moment: 17 -> 20 1.619039e-02 -1.828241e-02 6.581257e-03 2.529206e-02 4.115187e-02 -4.646927e-02 1.672789e-02 6.428601e-02 < Transition dipole moment: 17 -> 21 -4.662755e-04 -1.431667e-03 -2.825590e-05 1.505948e-03 -1.185154e-03 -3.638934e-03 -7.181934e-05 3.827739e-03 < Transition dipole moment: 17 -> 22 -8.251188e-03 3.385538e-03 9.384770e-04 8.967982e-03 -2.097243e-02 8.605181e-03 2.385371e-03 2.279434e-02 < Transition dipole moment: 17 -> 23 -2.901847e-04 -3.072073e-04 5.690296e-04 7.087864e-04 -7.375761e-04 -7.808431e-04 1.446329e-03 1.801556e-03 < Transition dipole moment: 17 -> 24 -3.796062e-02 7.398636e-03 -5.323646e-03 3.903959e-02 -9.648629e-02 1.880546e-02 -1.353136e-02 9.922877e-02 < Transition dipole moment: 17 -> 25 -3.782210e-02 -3.526874e-03 -9.467324e-04 3.799798e-02 -9.613422e-02 -8.964420e-03 -2.406354e-03 9.658126e-02 < Transition dipole moment: 17 -> 26 -5.570447e-03 -2.911362e-04 -4.229311e-04 5.594061e-03 -1.415867e-02 -7.399945e-04 -1.074984e-03 1.421869e-02 < Transition dipole moment: 17 -> 27 1.509446e-03 9.566814e-04 2.489593e-04 1.804341e-03 3.836631e-03 2.431642e-03 6.327916e-04 4.586179e-03 < Transition dipole moment: 17 -> 28 1.786661e-03 -1.071074e-03 -1.013312e-03 2.316497e-03 4.541240e-03 -2.722400e-03 -2.575582e-03 5.887948e-03 < Transition dipole moment: 17 -> 29 -5.357338e-03 6.888469e-04 4.715711e-04 5.421988e-03 -1.361700e-02 1.750874e-03 1.198615e-03 1.378132e-02 < Transition dipole moment: 17 -> 30 1.058656e-02 4.499195e-03 -1.977040e-04 1.150465e-02 2.690835e-02 1.143581e-02 -5.025134e-04 2.924191e-02 < Transition dipole moment: 17 -> 31 3.747411e-03 -9.582083e-04 7.458150e-05 3.868696e-03 9.524970e-03 -2.435523e-03 1.895673e-04 9.833247e-03 < Transition dipole moment: 17 -> 32 1.675048e-04 -3.777805e-04 -3.812591e-05 4.150055e-04 4.257548e-04 -9.602225e-04 -9.690642e-05 1.054839e-03 < Transition dipole moment: 17 -> 33 5.802258e-04 3.797192e-04 -1.733477e-05 6.936491e-04 1.474787e-03 9.651501e-04 -4.406060e-05 1.763081e-03 < Transition dipole moment: 17 -> 34 9.748184e-03 -1.473936e-03 -5.928711e-04 9.876795e-03 2.477742e-02 -3.746372e-03 -1.506928e-03 2.510431e-02 < Transition dipole moment: 17 -> 35 8.829061e-04 -1.494479e-03 -1.717581e-04 1.744274e-03 2.244124e-03 -3.798587e-03 -4.365657e-04 4.433503e-03 < Transition dipole moment: 17 -> 36 6.433377e-03 1.007252e-03 3.009842e-04 6.518703e-03 1.635202e-02 2.560181e-03 7.650257e-04 1.656889e-02 < Transition dipole moment: 17 -> 37 1.262007e-02 1.642619e-03 4.777008e-04 1.273548e-02 3.207702e-02 4.175121e-03 1.214194e-03 3.237037e-02 < Transition dipole moment: 17 -> 38 -4.087015e-04 1.884241e-04 -2.218427e-07 4.500451e-04 -1.038816e-03 4.789264e-04 -5.638680e-07 1.143901e-03 < Transition dipole moment: 17 -> 39 -3.286450e-04 2.363140e-04 -3.189748e-05 4.060410e-04 -8.353324e-04 6.006504e-04 -8.107533e-05 1.032053e-03 < Transition dipole moment: 17 -> 40 -1.382777e-02 2.195742e-03 -1.025950e-05 1.400102e-02 -3.514670e-02 5.581021e-03 -2.607705e-05 3.558706e-02 < Transition dipole moment: 17 -> 41 1.893243e-02 -2.488674e-03 -6.666145e-04 1.910693e-02 4.812145e-02 -6.325579e-03 -1.694365e-03 4.856499e-02 < Transition dipole moment: 17 -> 42 -1.510834e-03 -6.219706e-04 -1.224040e-04 1.638429e-03 -3.840159e-03 -1.580892e-03 -3.111201e-04 4.164473e-03 < Transition dipole moment: 17 -> 43 6.283552e-03 8.686026e-04 2.391251e-04 6.347809e-03 1.597120e-02 2.207768e-03 6.077954e-04 1.613452e-02 < Transition dipole moment: 17 -> 44 3.871680e-03 1.002371e-03 3.814705e-04 4.017484e-03 9.840831e-03 2.547773e-03 9.696015e-04 1.021143e-02 < Transition dipole moment: 17 -> 45 -3.158948e-04 -1.217093e-04 -3.160175e-05 3.400020e-04 -8.029246e-04 -3.093542e-04 -8.032365e-05 8.641990e-04 < Transition dipole moment: 17 -> 46 9.224781e-05 1.303087e-04 7.742387e-06 1.598435e-04 2.344706e-04 3.312117e-04 1.967919e-05 4.062818e-04 < Transition dipole moment: 17 -> 47 -1.496863e-05 6.077198e-04 3.639160e-05 6.089924e-04 -3.804647e-05 1.544670e-03 9.249824e-05 1.547905e-03 < Transition dipole moment: 17 -> 48 2.770354e-03 -5.258700e-04 3.238164e-04 2.838354e-03 7.041538e-03 -1.336629e-03 8.230593e-04 7.214379e-03 < Transition dipole moment: 17 -> 49 1.985885e-03 3.934127e-04 2.714259e-05 2.024660e-03 5.047617e-03 9.999555e-04 6.898960e-05 5.146174e-03 < Transition dipole moment: 18 -> 19 3.616760e-02 7.337551e-04 -6.597327e-04 3.618105e-02 9.192888e-02 1.865020e-03 -1.676874e-03 9.196308e-02 < Transition dipole moment: 18 -> 20 -5.807231e-03 -3.978503e-03 8.186277e-04 7.086788e-03 -1.476051e-02 -1.011235e-02 2.080745e-03 1.801282e-02 < Transition dipole moment: 18 -> 21 -2.704896e-02 -3.465143e-03 -1.343282e-04 2.727034e-02 -6.875162e-02 -8.807517e-03 -3.414283e-04 6.931431e-02 < Transition dipole moment: 18 -> 22 -2.057514e-03 3.177792e-04 -3.711913e-05 2.082240e-03 -5.229679e-03 8.077143e-04 -9.434743e-05 5.292527e-03 < Transition dipole moment: 18 -> 23 5.131377e-02 7.650287e-03 4.104006e-03 5.204299e-02 1.304266e-01 1.944509e-02 1.043135e-02 1.322801e-01 < Transition dipole moment: 18 -> 24 6.244035e-03 8.041703e-04 6.530966e-04 6.329391e-03 1.587076e-02 2.043997e-03 1.660006e-03 1.608771e-02 < Transition dipole moment: 18 -> 25 1.283580e-03 -2.707273e-04 -1.305464e-04 1.318300e-03 3.262536e-03 -6.881202e-04 -3.318159e-04 3.350784e-03 < Transition dipole moment: 18 -> 26 6.072821e-03 6.475538e-05 2.450418e-03 6.548885e-03 1.543558e-02 1.645918e-04 6.228343e-03 1.664561e-02 < Transition dipole moment: 18 -> 27 -1.343145e-02 -6.672219e-03 6.882628e-04 1.501320e-02 -3.413936e-02 -1.695909e-02 1.749390e-03 3.815975e-02 < Transition dipole moment: 18 -> 28 -1.349513e-02 1.182294e-04 4.284097e-04 1.350244e-02 -3.430120e-02 3.005092e-04 1.088909e-03 3.431980e-02 < Transition dipole moment: 18 -> 29 -1.431121e-02 1.470347e-03 6.854289e-04 1.440286e-02 -3.637547e-02 3.737250e-03 1.742187e-03 3.660843e-02 < Transition dipole moment: 18 -> 30 -3.446391e-03 -5.606904e-04 2.763787e-04 3.502623e-03 -8.759854e-03 -1.425133e-03 7.024846e-04 8.902783e-03 < Transition dipole moment: 18 -> 31 -1.713997e-02 -2.025903e-04 -2.130738e-04 1.714249e-02 -4.356547e-02 -5.149332e-04 -5.415798e-04 4.357187e-02 < Transition dipole moment: 18 -> 32 -4.006666e-03 -1.803937e-04 -1.177022e-04 4.012452e-03 -1.018393e-02 -4.585151e-04 -2.991693e-04 1.019864e-02 < Transition dipole moment: 18 -> 33 1.156426e-02 1.745918e-03 1.159780e-05 1.169532e-02 2.939343e-02 4.437682e-03 2.947867e-05 2.972655e-02 < Transition dipole moment: 18 -> 34 2.265657e-03 2.667222e-04 1.475815e-04 2.286072e-03 5.758727e-03 6.779404e-04 3.751148e-04 5.810616e-03 < Transition dipole moment: 18 -> 35 1.961760e-03 -1.774144e-05 1.761220e-04 1.969730e-03 4.986298e-03 -4.509426e-05 4.476576e-04 5.006555e-03 < Transition dipole moment: 18 -> 36 3.818103e-03 -1.310733e-04 -1.725239e-04 3.824246e-03 9.704652e-03 -3.331552e-04 -4.385122e-04 9.720265e-03 < Transition dipole moment: 18 -> 37 -2.072122e-03 6.305015e-05 -1.048071e-04 2.075728e-03 -5.266809e-03 1.602575e-04 -2.663931e-04 5.275976e-03 < Transition dipole moment: 18 -> 38 -1.150606e-02 -1.977378e-03 -8.108579e-04 1.170286e-02 -2.924549e-02 -5.025995e-03 -2.060996e-03 2.974570e-02 < Transition dipole moment: 18 -> 39 -1.036204e-02 -2.180888e-03 5.939270e-04 1.060570e-02 -2.633769e-02 -5.543266e-03 1.509612e-03 2.695702e-02 < Transition dipole moment: 18 -> 40 3.776763e-04 -6.120192e-05 -4.369311e-05 3.850898e-04 9.599575e-04 -1.555598e-04 -1.110568e-04 9.788008e-04 < Transition dipole moment: 18 -> 41 7.109556e-04 -3.530192e-04 2.991995e-05 7.943397e-04 1.807069e-03 -8.972854e-04 7.604895e-05 2.019011e-03 < Transition dipole moment: 18 -> 42 -1.943700e-03 1.286953e-04 9.646564e-05 1.950343e-03 -4.940394e-03 3.271108e-04 2.451912e-04 4.957279e-03 < Transition dipole moment: 18 -> 43 -9.814415e-04 7.610564e-05 -2.202042e-05 9.846341e-04 -2.494576e-03 1.934413e-04 -5.597034e-05 2.502691e-03 < Transition dipole moment: 18 -> 44 1.019897e-03 -1.978175e-04 -1.418216e-04 1.048540e-03 2.592321e-03 -5.028020e-04 -3.604746e-04 2.665123e-03 < Transition dipole moment: 18 -> 45 7.008644e-03 1.431755e-03 2.640540e-04 7.158264e-03 1.781420e-02 3.639159e-03 6.711585e-04 1.819450e-02 < Transition dipole moment: 18 -> 46 4.259402e-04 1.872871e-04 6.528505e-04 8.016953e-04 1.082632e-03 4.760364e-04 1.659381e-03 2.037707e-03 < Transition dipole moment: 18 -> 47 -9.103547e-04 -5.464101e-05 -1.409899e-04 9.228269e-04 -2.313891e-03 -1.388836e-04 -3.583606e-04 2.345592e-03 < Transition dipole moment: 18 -> 48 2.252706e-05 2.016425e-04 -1.987996e-06 2.029067e-04 5.725808e-05 5.125243e-04 -5.052984e-06 5.157375e-04 < Transition dipole moment: 18 -> 49 -3.979853e-04 8.922446e-06 -3.673939e-05 3.997771e-04 -1.011578e-03 2.267860e-05 -9.338224e-05 1.016132e-03 < Transition dipole moment: 19 -> 20 4.275793e-02 -2.411229e-02 4.072193e-05 4.908813e-02 1.086798e-01 -6.128734e-02 1.035048e-04 1.247696e-01 < Transition dipole moment: 19 -> 21 -5.229893e-03 4.247209e-04 2.974847e-04 5.255537e-03 -1.329307e-02 1.079533e-03 7.561309e-04 1.335825e-02 < Transition dipole moment: 19 -> 22 1.468676e-02 -3.768874e-03 -2.546429e-03 1.537497e-02 3.733003e-02 -9.579525e-03 -6.472379e-03 3.907928e-02 < Transition dipole moment: 19 -> 23 9.397364e-04 -1.319802e-03 5.523470e-04 1.711745e-03 2.388572e-03 -3.354604e-03 1.403926e-03 4.350822e-03 < Transition dipole moment: 19 -> 24 3.149132e-03 8.702232e-03 -2.289970e-05 9.254534e-03 8.004297e-03 2.211887e-02 -5.820524e-05 2.352268e-02 < Transition dipole moment: 19 -> 25 -1.177432e-01 -1.153733e-02 -6.508855e-04 1.183088e-01 -2.992733e-01 -2.932497e-02 -1.654386e-03 3.007112e-01 < Transition dipole moment: 19 -> 26 -1.119781e-03 -5.456704e-04 -1.323807e-04 1.252673e-03 -2.846199e-03 -1.386956e-03 -3.364783e-04 3.183978e-03 < Transition dipole moment: 19 -> 27 7.266132e-04 1.007263e-03 1.181269e-04 1.247597e-03 1.846867e-03 2.560207e-03 3.002487e-04 3.171076e-03 < Transition dipole moment: 19 -> 28 -8.098926e-03 -1.111360e-02 -4.198799e-03 1.437827e-02 -2.058542e-02 -2.824795e-02 -1.067228e-02 3.654591e-02 < Transition dipole moment: 19 -> 29 -2.497840e-03 2.793024e-03 1.015996e-03 3.882323e-03 -6.348878e-03 7.099160e-03 2.582405e-03 9.867884e-03 < Transition dipole moment: 19 -> 30 3.187424e-02 1.371907e-02 -1.706170e-03 3.474322e-02 8.101626e-02 3.487041e-02 -4.336653e-03 8.830847e-02 < Transition dipole moment: 19 -> 31 -7.255073e-03 -3.252903e-03 -3.337877e-04 7.957944e-03 -1.844056e-02 -8.268058e-03 -8.484039e-04 2.022708e-02 < Transition dipole moment: 19 -> 32 1.199901e-02 -3.493873e-03 -3.839297e-04 1.250323e-02 3.049844e-02 -8.880542e-03 -9.758521e-04 3.178004e-02 < Transition dipole moment: 19 -> 33 -1.581121e-03 5.921421e-04 4.759656e-05 1.689036e-03 -4.018809e-03 1.505076e-03 1.209784e-04 4.293101e-03 < Transition dipole moment: 19 -> 34 -6.786831e-03 1.516119e-03 1.683455e-04 6.956151e-03 -1.725041e-02 3.853591e-03 4.278915e-04 1.768078e-02 < Transition dipole moment: 19 -> 35 1.333152e-02 2.239773e-03 7.616978e-05 1.351858e-02 3.388536e-02 5.692936e-03 1.936043e-04 3.436080e-02 < Transition dipole moment: 19 -> 36 -1.525864e-02 6.380329e-03 2.031718e-03 1.666321e-02 -3.878361e-02 1.621718e-02 5.164114e-03 4.235367e-02 < Transition dipole moment: 19 -> 37 1.730672e-02 -1.939003e-04 4.388500e-05 1.730787e-02 4.398931e-02 -4.928455e-04 1.115446e-04 4.399221e-02 < Transition dipole moment: 19 -> 38 -6.612998e-04 2.963289e-04 8.607452e-05 7.297514e-04 -1.680857e-03 7.531930e-04 2.187796e-04 1.854843e-03 < Transition dipole moment: 19 -> 39 -2.038987e-05 -3.505617e-05 -1.102446e-05 4.202643e-05 -5.182590e-05 -8.910391e-05 -2.802139e-05 1.068205e-04 < Transition dipole moment: 19 -> 40 6.315389e-03 -1.724912e-03 2.266971e-04 6.550637e-03 1.605212e-02 -4.384291e-03 5.762066e-04 1.665006e-02 < Transition dipole moment: 19 -> 41 2.700090e-05 7.067190e-04 4.247810e-05 7.085091e-04 6.862945e-05 1.796301e-03 1.079686e-04 1.800851e-03 < Transition dipole moment: 19 -> 42 1.277097e-02 -2.975189e-03 -8.746953e-04 1.314209e-02 3.246057e-02 -7.562178e-03 -2.223254e-03 3.340386e-02 < Transition dipole moment: 19 -> 43 1.159418e-02 -6.241475e-05 -1.137300e-04 1.159490e-02 2.946946e-02 -1.586425e-04 -2.890729e-04 2.947131e-02 < Transition dipole moment: 19 -> 44 -3.562719e-03 4.169690e-03 1.624204e-03 5.719905e-03 -9.055530e-03 1.059830e-02 4.128315e-03 1.453855e-02 < Transition dipole moment: 19 -> 45 -2.674652e-04 -3.304203e-04 -8.973502e-05 4.344739e-04 -6.798288e-04 -8.398449e-04 -2.280837e-04 1.104323e-03 < Transition dipole moment: 19 -> 46 -9.996641e-05 -1.763110e-04 -9.395007e-05 2.233953e-04 -2.540893e-04 -4.481379e-04 -2.387973e-04 5.678144e-04 < Transition dipole moment: 19 -> 47 2.802347e-05 -3.160328e-04 -1.747274e-04 3.622040e-04 7.122856e-05 -8.032755e-04 -4.441128e-04 9.206309e-04 < Transition dipole moment: 19 -> 48 -6.788217e-04 -7.613872e-04 -5.290519e-05 1.021425e-03 -1.725393e-03 -1.935254e-03 -1.344716e-04 2.596203e-03 < Transition dipole moment: 19 -> 49 3.568445e-03 1.221053e-04 9.447251e-06 3.570546e-03 9.070083e-03 3.103608e-04 2.401252e-05 9.075423e-03 < Transition dipole moment: 20 -> 21 2.743054e-03 -2.511007e-04 -1.105807e-04 2.756742e-03 6.972150e-03 -6.382343e-04 -2.810680e-04 7.006941e-03 < Transition dipole moment: 20 -> 22 -2.398261e-02 1.365584e-03 -5.069313e-04 2.402680e-02 -6.095771e-02 3.470969e-03 -1.288491e-03 6.107005e-02 < Transition dipole moment: 20 -> 23 -1.860101e-03 -3.660368e-04 -1.344392e-04 1.900535e-03 -4.727907e-03 -9.303731e-04 -3.417103e-04 4.830679e-03 < Transition dipole moment: 20 -> 24 4.206955e-03 3.656428e-03 1.445124e-03 5.758152e-03 1.069301e-02 9.293714e-03 3.673139e-03 1.463577e-02 < Transition dipole moment: 20 -> 25 -2.061884e-02 1.941444e-03 -1.327067e-03 2.075251e-02 -5.240787e-02 4.934659e-03 -3.373069e-03 5.274764e-02 < Transition dipole moment: 20 -> 26 -8.351355e-03 -1.679325e-03 -1.809878e-04 8.520447e-03 -2.122703e-02 -4.268419e-03 -4.600253e-04 2.165682e-02 < Transition dipole moment: 20 -> 27 2.227586e-03 2.213734e-04 3.454631e-04 2.265059e-03 5.661960e-03 5.626752e-04 8.780799e-04 5.757206e-03 < Transition dipole moment: 20 -> 28 -2.068380e-02 -4.342387e-03 -1.713177e-04 2.113540e-02 -5.257298e-02 -1.103725e-02 -4.354461e-04 5.372084e-02 < Transition dipole moment: 20 -> 29 1.181174e-02 2.401428e-03 -1.598510e-04 1.205445e-02 3.002246e-02 6.103824e-03 -4.063009e-04 3.063935e-02 < Transition dipole moment: 20 -> 30 -1.261776e-02 2.121895e-04 5.691550e-06 1.261955e-02 -3.207116e-02 5.393320e-04 1.446648e-05 3.207570e-02 < Transition dipole moment: 20 -> 31 -6.505780e-04 -1.016120e-03 7.786048e-05 1.209055e-03 -1.653605e-03 -2.582720e-03 1.979016e-04 3.073111e-03 < Transition dipole moment: 20 -> 32 -1.298547e-02 -5.617468e-04 -6.761224e-06 1.299762e-02 -3.300578e-02 -1.427818e-03 -1.718532e-05 3.303665e-02 < Transition dipole moment: 20 -> 33 2.662906e-03 2.149259e-05 1.119020e-04 2.665343e-03 6.768434e-03 5.462872e-05 2.844267e-04 6.774627e-03 < Transition dipole moment: 20 -> 34 8.308415e-03 -1.004610e-03 2.466084e-05 8.368967e-03 2.111789e-02 -2.553464e-03 6.268162e-05 2.127180e-02 < Transition dipole moment: 20 -> 35 1.099706e-02 2.383449e-04 5.788410e-05 1.099979e-02 2.795174e-02 6.058125e-04 1.471267e-04 2.795869e-02 < Transition dipole moment: 20 -> 36 4.363679e-03 -1.624377e-03 8.727667e-06 4.656219e-03 1.109137e-02 -4.128756e-03 2.218352e-05 1.183493e-02 < Transition dipole moment: 20 -> 37 -2.163593e-03 -1.025693e-03 4.907121e-04 2.444172e-03 -5.499306e-03 -2.607051e-03 1.247266e-03 6.212468e-03 < Transition dipole moment: 20 -> 38 -1.056223e-03 -1.632570e-04 -5.354996e-05 1.070107e-03 -2.684652e-03 -4.149581e-04 -1.361105e-04 2.719940e-03 < Transition dipole moment: 20 -> 39 1.404369e-03 4.963520e-04 -1.423604e-04 1.496290e-03 3.569550e-03 1.261601e-03 -3.618440e-04 3.803190e-03 < Transition dipole moment: 20 -> 40 -6.556559e-03 1.471960e-03 -9.431758e-05 6.720419e-03 -1.666511e-02 3.741350e-03 -2.397314e-04 1.708160e-02 < Transition dipole moment: 20 -> 41 2.081009e-03 -6.462268e-04 4.882851e-04 2.233077e-03 5.289399e-03 -1.642545e-03 1.241097e-03 5.675916e-03 < Transition dipole moment: 20 -> 42 -8.464576e-04 9.259800e-04 4.338304e-06 1.254571e-03 -2.151481e-03 2.353607e-03 1.102687e-05 3.188802e-03 < Transition dipole moment: 20 -> 43 -7.277909e-04 -4.306206e-04 1.627591e-04 8.611644e-04 -1.849860e-03 -1.094529e-03 4.136925e-04 2.188862e-03 < Transition dipole moment: 20 -> 44 3.951738e-04 -8.542971e-04 2.779006e-05 9.416784e-04 1.004432e-03 -2.171407e-03 7.063531e-05 2.393508e-03 < Transition dipole moment: 20 -> 45 2.743155e-04 -3.963686e-05 6.222773e-05 2.840640e-04 6.972406e-04 -1.007469e-04 1.581671e-04 7.220189e-04 < Transition dipole moment: 20 -> 46 1.043588e-03 4.755543e-05 -7.228530e-05 1.047169e-03 2.652537e-03 1.208739e-04 -1.837309e-04 2.661638e-03 < Transition dipole moment: 20 -> 47 2.355988e-03 -7.949861e-04 1.377794e-05 2.486538e-03 5.988325e-03 -2.020653e-03 3.502004e-05 6.320151e-03 < Transition dipole moment: 20 -> 48 -7.639173e-05 1.373624e-03 7.911168e-05 1.378019e-03 -1.941684e-04 3.491405e-03 2.010819e-04 3.502577e-03 < Transition dipole moment: 20 -> 49 -1.298707e-03 -2.669190e-04 -7.144512e-05 1.327777e-03 -3.300986e-03 -6.784405e-04 -1.815954e-04 3.374873e-03 < Transition dipole moment: 21 -> 22 -7.812474e-05 -6.274928e-04 1.396078e-04 6.475655e-04 -1.985733e-04 -1.594928e-03 3.548477e-04 1.645948e-03 < Transition dipole moment: 21 -> 23 9.069654e-03 1.084595e-03 -6.707094e-06 9.134277e-03 2.305277e-02 2.756766e-03 -1.704774e-05 2.321702e-02 < Transition dipole moment: 21 -> 24 1.031209e-03 4.473133e-04 -5.054083e-05 1.125183e-03 2.621073e-03 1.136957e-03 -1.284620e-04 2.859930e-03 < Transition dipole moment: 21 -> 25 -3.622446e-03 -2.504784e-04 -2.335266e-04 3.638597e-03 -9.207340e-03 -6.366528e-04 -5.935655e-04 9.248392e-03 < Transition dipole moment: 21 -> 26 1.187870e-02 4.270793e-03 4.936404e-04 1.263277e-02 3.019266e-02 1.085528e-02 1.254709e-03 3.210931e-02 < Transition dipole moment: 21 -> 27 -6.119072e-03 2.626912e-03 -2.174828e-03 7.005254e-03 -1.555313e-02 6.676945e-03 -5.527863e-03 1.780558e-02 < Transition dipole moment: 21 -> 28 -1.162278e-02 -1.104755e-03 -2.691672e-04 1.167826e-02 -2.954216e-02 -2.808008e-03 -6.841550e-04 2.968319e-02 < Transition dipole moment: 21 -> 29 -1.265924e-02 -6.186993e-04 2.558271e-04 1.267694e-02 -3.217660e-02 -1.572577e-03 6.502477e-04 3.222156e-02 < Transition dipole moment: 21 -> 30 -6.418590e-04 -1.262009e-04 9.445171e-05 6.609318e-04 -1.631443e-03 -3.207706e-04 2.400723e-04 1.679921e-03 < Transition dipole moment: 21 -> 31 1.584774e-02 1.622902e-03 1.438252e-04 1.593127e-02 4.028095e-02 4.125007e-03 3.655673e-04 4.049326e-02 < Transition dipole moment: 21 -> 32 1.062652e-03 -4.126081e-04 4.527473e-06 1.139954e-03 2.700993e-03 -1.048745e-03 1.150769e-05 2.897475e-03 < Transition dipole moment: 21 -> 33 9.783692e-03 6.173775e-04 4.351446e-04 9.812805e-03 2.486767e-02 1.569218e-03 1.106028e-03 2.494167e-02 < Transition dipole moment: 21 -> 34 -7.705595e-05 1.638279e-04 3.818096e-05 1.850270e-04 -1.958567e-04 4.164091e-04 9.704635e-05 4.702918e-04 < Transition dipole moment: 21 -> 35 8.814149e-04 8.454248e-05 1.359046e-04 8.958291e-04 2.240334e-03 2.148856e-04 3.454351e-04 2.276971e-03 < Transition dipole moment: 21 -> 36 -2.985703e-04 1.502321e-04 7.405069e-05 3.423410e-04 -7.588900e-04 3.818519e-04 1.882181e-04 8.701443e-04 < Transition dipole moment: 21 -> 37 -4.400365e-04 -1.296568e-04 -6.995793e-05 4.640443e-04 -1.118461e-03 -3.295547e-04 -1.778153e-04 1.179483e-03 < Transition dipole moment: 21 -> 38 -1.211621e-02 -2.581074e-03 -9.425398e-04 1.242388e-02 -3.079633e-02 -6.560437e-03 -2.395698e-03 3.157836e-02 < Transition dipole moment: 21 -> 39 2.552593e-02 4.492678e-03 -8.533006e-04 2.593232e-02 6.488045e-02 1.141925e-02 -2.168874e-03 6.591340e-02 < Transition dipole moment: 21 -> 40 -9.672143e-04 -2.196690e-04 -1.043161e-05 9.919006e-04 -2.458414e-03 -5.583430e-04 -2.651451e-05 2.521160e-03 < Transition dipole moment: 21 -> 41 1.056901e-03 -4.380742e-04 -1.084038e-04 1.149217e-03 2.686375e-03 -1.113474e-03 -2.755350e-04 2.921020e-03 < Transition dipole moment: 21 -> 42 2.450746e-04 -3.356760e-05 -2.061389e-05 2.482202e-04 6.229176e-04 -8.532035e-05 -5.239529e-05 6.309129e-04 < Transition dipole moment: 21 -> 43 8.421690e-05 -2.552745e-05 -2.163767e-05 9.062189e-05 2.140581e-04 -6.488431e-05 -5.499749e-05 2.303379e-04 < Transition dipole moment: 21 -> 44 -2.141548e-04 5.175415e-05 4.465201e-05 2.247989e-04 -5.443273e-04 1.315460e-04 1.134941e-04 5.713820e-04 < Transition dipole moment: 21 -> 45 2.630361e-03 1.221923e-03 9.565600e-04 3.053997e-03 6.685711e-03 3.105819e-03 2.431334e-03 7.762488e-03 < Transition dipole moment: 21 -> 46 1.184254e-02 2.073302e-03 -2.807326e-04 1.202594e-02 3.010075e-02 5.269809e-03 -7.135513e-04 3.056690e-02 < Transition dipole moment: 21 -> 47 -3.464022e-03 -2.364237e-04 2.400061e-05 3.472164e-03 -8.804667e-03 -6.009292e-04 6.100348e-05 8.825361e-03 < Transition dipole moment: 21 -> 48 3.519339e-04 -1.302883e-04 5.595571e-05 3.794253e-04 8.945268e-04 -3.311600e-04 1.422253e-04 9.644030e-04 < Transition dipole moment: 21 -> 49 8.456731e-05 1.940798e-05 1.680751e-06 8.678205e-05 2.149487e-04 4.933018e-05 4.272045e-06 2.205780e-04 < Transition dipole moment: 22 -> 23 -9.235841e-06 -2.369654e-04 1.775392e-04 2.962399e-04 -2.347517e-05 -6.023060e-04 4.512597e-04 7.529668e-04 < Transition dipole moment: 22 -> 24 7.152260e-03 1.903821e-04 -4.664193e-05 7.154945e-03 1.817924e-02 4.839032e-04 -1.185520e-04 1.818606e-02 < Transition dipole moment: 22 -> 25 -1.666702e-02 -4.175377e-03 -8.181186e-05 1.718226e-02 -4.236334e-02 -1.061275e-02 -2.079450e-04 4.367294e-02 < Transition dipole moment: 22 -> 26 -4.923205e-04 -1.763417e-04 -1.689796e-04 5.495725e-04 -1.251354e-03 -4.482160e-04 -4.295033e-04 1.396874e-03 < Transition dipole moment: 22 -> 27 4.217019e-03 1.662885e-03 -2.968696e-04 4.542749e-03 1.071860e-02 4.226632e-03 -7.545674e-04 1.154652e-02 < Transition dipole moment: 22 -> 28 -7.515925e-03 -2.098481e-03 5.014214e-04 7.819474e-03 -1.910358e-02 -5.333808e-03 1.274486e-03 1.987512e-02 < Transition dipole moment: 22 -> 29 -5.886049e-05 3.432366e-04 -2.741279e-04 4.431953e-04 -1.496085e-04 8.724206e-04 -6.967639e-04 1.126490e-03 < Transition dipole moment: 22 -> 30 1.792186e-02 1.746440e-03 3.799719e-04 1.801076e-02 4.555283e-02 4.439009e-03 9.657924e-04 4.577879e-02 < Transition dipole moment: 22 -> 31 2.799565e-03 5.601326e-05 1.096732e-04 2.802272e-03 7.115786e-03 1.423715e-04 2.787614e-04 7.122667e-03 < Transition dipole moment: 22 -> 32 -1.646513e-03 3.394258e-04 -4.531326e-05 1.681746e-03 -4.185020e-03 8.627346e-04 -1.151748e-04 4.274572e-03 < Transition dipole moment: 22 -> 33 6.119157e-04 8.143927e-05 -7.667471e-06 6.173589e-04 1.555335e-03 2.069980e-04 -1.948877e-05 1.569170e-03 < Transition dipole moment: 22 -> 34 1.213309e-02 8.840571e-04 3.952543e-04 1.217167e-02 3.083924e-02 2.247049e-03 1.004636e-03 3.093731e-02 < Transition dipole moment: 22 -> 35 5.039021e-03 1.607177e-03 -4.603344e-05 5.289317e-03 1.280792e-02 4.085038e-03 -1.170054e-04 1.344411e-02 < Transition dipole moment: 22 -> 36 3.467161e-03 -2.436197e-04 -1.031737e-04 3.477240e-03 8.812645e-03 -6.192197e-04 -2.622415e-04 8.838264e-03 < Transition dipole moment: 22 -> 37 -2.312086e-03 -3.663731e-04 3.228742e-05 2.341156e-03 -5.876737e-03 -9.312276e-04 8.206644e-05 5.950626e-03 < Transition dipole moment: 22 -> 38 -2.231567e-03 -7.715370e-04 -4.600706e-05 2.361626e-03 -5.672079e-03 -1.961052e-03 -1.169383e-04 6.002656e-03 < Transition dipole moment: 22 -> 39 -3.464449e-05 -1.823721e-04 4.960914e-05 1.921481e-04 -8.805752e-05 -4.635438e-04 1.260939e-04 4.883919e-04 < Transition dipole moment: 22 -> 40 1.951494e-02 -3.408812e-03 1.855230e-03 1.989710e-02 4.960204e-02 -8.664338e-03 4.715525e-03 5.057340e-02 < Transition dipole moment: 22 -> 41 -6.685900e-03 1.268038e-03 3.172973e-04 6.812478e-03 -1.699387e-02 3.223032e-03 8.064896e-04 1.731559e-02 < Transition dipole moment: 22 -> 42 -2.257725e-03 2.528467e-04 1.134507e-05 2.271867e-03 -5.738565e-03 6.426723e-04 2.883631e-05 5.774512e-03 < Transition dipole moment: 22 -> 43 -3.757603e-04 -1.561862e-05 7.381315e-06 3.761572e-04 -9.550876e-04 -3.969859e-05 1.876143e-05 9.560964e-04 < Transition dipole moment: 22 -> 44 9.216662e-04 -4.780254e-05 -5.813449e-05 9.247342e-04 2.342642e-03 -1.215020e-04 -1.477632e-04 2.350440e-03 < Transition dipole moment: 22 -> 45 1.134983e-03 4.434284e-04 5.681294e-05 1.219854e-03 2.884840e-03 1.127083e-03 1.444041e-04 3.100560e-03 < Transition dipole moment: 22 -> 46 1.544356e-03 1.649473e-04 -5.218145e-05 1.554017e-03 3.925363e-03 4.192544e-04 -1.326320e-04 3.949917e-03 < Transition dipole moment: 22 -> 47 4.986040e-03 6.612342e-05 -4.255050e-04 5.004600e-03 1.267325e-02 1.680690e-04 -1.081526e-03 1.272043e-02 < Transition dipole moment: 22 -> 48 5.615984e-03 -9.071993e-04 -4.446614e-05 5.688960e-03 1.427441e-02 -2.305871e-03 -1.130217e-04 1.445990e-02 < Transition dipole moment: 22 -> 49 -4.932932e-05 -6.547509e-05 6.071346e-06 8.220238e-05 -1.253827e-04 -1.664211e-04 1.543183e-05 2.089376e-04 < Transition dipole moment: 23 -> 24 -1.813895e-03 -1.566352e-03 7.314374e-04 2.505728e-03 -4.610462e-03 -3.981271e-03 1.859129e-03 6.368927e-03 < Transition dipole moment: 23 -> 25 5.703979e-03 1.230910e-03 -7.641718e-05 5.835783e-03 1.449807e-02 3.128663e-03 -1.942331e-04 1.483308e-02 < Transition dipole moment: 23 -> 26 -9.622234e-03 -1.493831e-03 -3.269652e-03 1.027178e-02 -2.445729e-02 -3.796940e-03 -8.310627e-03 2.610828e-02 < Transition dipole moment: 23 -> 27 2.638121e-02 6.982181e-03 -4.838309e-04 2.729383e-02 6.705437e-02 1.774694e-02 -1.229776e-03 6.937402e-02 < Transition dipole moment: 23 -> 28 4.936250e-04 -2.138452e-03 4.105803e-04 2.232761e-03 1.254670e-03 -5.435404e-03 1.043591e-03 5.675112e-03 < Transition dipole moment: 23 -> 29 1.122874e-02 -4.210292e-03 1.099476e-04 1.199263e-02 2.854061e-02 -1.070150e-02 2.794590e-04 3.048223e-02 < Transition dipole moment: 23 -> 30 -4.597508e-03 -1.379987e-03 -4.430630e-05 4.800355e-03 -1.168570e-02 -3.507578e-03 -1.126154e-04 1.220129e-02 < Transition dipole moment: 23 -> 31 3.670396e-02 5.130253e-03 -3.367751e-05 3.706078e-02 9.329217e-02 1.303981e-02 -8.559971e-05 9.419911e-02 < Transition dipole moment: 23 -> 32 -8.800349e-04 -4.848807e-04 3.321382e-04 1.058247e-03 -2.236826e-03 -1.232444e-03 8.442113e-04 2.689796e-03 < Transition dipole moment: 23 -> 33 9.031173e-05 6.738797e-05 -5.563834e-05 1.256701e-04 2.295496e-04 1.712832e-04 -1.414186e-04 3.194216e-04 < Transition dipole moment: 23 -> 34 -9.889750e-04 -6.946337e-05 -1.263257e-04 9.994273e-04 -2.513724e-03 -1.765583e-04 -3.210880e-04 2.540291e-03 < Transition dipole moment: 23 -> 35 -1.155372e-03 -2.787770e-04 -5.331361e-05 1.189724e-03 -2.936664e-03 -7.085805e-04 -1.355097e-04 3.023978e-03 < Transition dipole moment: 23 -> 36 2.927342e-04 8.289404e-05 -9.736253e-05 3.194436e-04 7.440562e-04 2.106957e-04 -2.474709e-04 8.119447e-04 < Transition dipole moment: 23 -> 37 2.068941e-04 1.139992e-05 1.003663e-04 2.302358e-04 5.258724e-04 2.897572e-05 2.551057e-04 5.852010e-04 < Transition dipole moment: 23 -> 38 1.847173e-02 3.110172e-03 1.149940e-03 1.876700e-02 4.695046e-02 7.905271e-03 2.922856e-03 4.770097e-02 < Transition dipole moment: 23 -> 39 2.697294e-02 5.288460e-03 -8.647292e-04 2.750009e-02 6.855838e-02 1.344193e-02 -2.197923e-03 6.989827e-02 < Transition dipole moment: 23 -> 40 3.361908e-04 -9.687436e-05 1.054596e-04 3.654184e-04 8.545119e-04 -2.462301e-04 2.680515e-04 9.288011e-04 < Transition dipole moment: 23 -> 41 -1.429052e-03 6.245402e-04 1.270446e-04 1.564730e-03 -3.632289e-03 1.587423e-03 3.229151e-04 3.977149e-03 < Transition dipole moment: 23 -> 42 -2.947839e-04 -5.070421e-05 1.907949e-05 2.997207e-04 -7.492662e-04 -1.288773e-04 4.849523e-05 7.618142e-04 < Transition dipole moment: 23 -> 43 -1.654241e-04 -5.770603e-05 2.200898e-05 1.765772e-04 -4.204662e-04 -1.466741e-04 5.594126e-05 4.488146e-04 < Transition dipole moment: 23 -> 44 2.303289e-05 -4.187815e-05 -2.830245e-05 5.554568e-05 5.854379e-05 -1.064437e-04 -7.193767e-05 1.411831e-04 < Transition dipole moment: 23 -> 45 -1.094718e-02 -2.177308e-03 -3.309621e-04 1.116651e-02 -2.782496e-02 -5.534167e-03 -8.412220e-04 2.838244e-02 < Transition dipole moment: 23 -> 46 6.774484e-03 8.247087e-04 -8.859693e-04 6.881767e-03 1.721902e-02 2.096201e-03 -2.251910e-03 1.749171e-02 < Transition dipole moment: 23 -> 47 -4.264851e-05 -3.117483e-04 1.906481e-04 3.679030e-04 -1.084017e-04 -7.923853e-04 4.845793e-04 9.351163e-04 < Transition dipole moment: 23 -> 48 -6.755940e-04 -1.004175e-04 4.095974e-06 6.830284e-04 -1.717189e-03 -2.552358e-04 1.041093e-05 1.736085e-03 < Transition dipole moment: 23 -> 49 -1.747800e-04 -4.130829e-05 2.657907e-06 1.796148e-04 -4.442465e-04 -1.049952e-04 6.755728e-06 4.565354e-04 < Transition dipole moment: 24 -> 25 1.049229e-02 3.075362e-03 1.141473e-03 1.099313e-02 2.666873e-02 7.816793e-03 2.901336e-03 2.794175e-02 < Transition dipole moment: 24 -> 26 1.230325e-02 2.652631e-03 -3.322145e-04 1.259034e-02 3.127174e-02 6.742318e-03 -8.444052e-04 3.200147e-02 < Transition dipole moment: 24 -> 27 -3.316568e-03 3.847170e-04 -4.434561e-04 3.368128e-03 -8.429876e-03 9.778532e-04 -1.127153e-03 8.560928e-03 < Transition dipole moment: 24 -> 28 4.367276e-02 3.245173e-03 -6.062494e-04 4.379736e-02 1.110051e-01 8.248408e-03 -1.540932e-03 1.113218e-01 < Transition dipole moment: 24 -> 29 -2.213410e-02 -2.479680e-03 -1.092806e-04 2.227283e-02 -5.625928e-02 -6.302718e-03 -2.777635e-04 5.661190e-02 < Transition dipole moment: 24 -> 30 3.936599e-03 1.340244e-03 2.111900e-03 4.664031e-03 1.000584e-02 3.406562e-03 5.367915e-03 1.185479e-02 < Transition dipole moment: 24 -> 31 7.610490e-03 5.029775e-04 5.294092e-05 7.627277e-03 1.934394e-02 1.278442e-03 1.345624e-04 1.938661e-02 < Transition dipole moment: 24 -> 32 8.977348e-03 5.721064e-03 -1.163291e-04 1.064598e-02 2.281815e-02 1.454150e-02 -2.956791e-04 2.705939e-02 < Transition dipole moment: 24 -> 33 -2.179341e-03 -1.204617e-03 -8.424083e-05 2.491531e-03 -5.539333e-03 -3.061832e-03 -2.141189e-04 6.332840e-03 < Transition dipole moment: 24 -> 34 8.813542e-04 -1.503299e-03 7.154604e-05 1.744079e-03 2.240179e-03 -3.821006e-03 1.818519e-04 4.433008e-03 < Transition dipole moment: 24 -> 35 8.656272e-03 -4.300509e-03 -3.315075e-04 9.671366e-03 2.200205e-02 -1.093081e-02 -8.426081e-04 2.458217e-02 < Transition dipole moment: 24 -> 36 -2.784748e-03 -1.530132e-03 5.249586e-05 3.177873e-03 -7.078124e-03 -3.889208e-03 1.334312e-04 8.077349e-03 < Transition dipole moment: 24 -> 37 -5.349655e-03 2.662948e-03 -1.873663e-04 5.978730e-03 -1.359747e-02 6.768539e-03 -4.762378e-04 1.519642e-02 < Transition dipole moment: 24 -> 38 4.577419e-03 8.560202e-04 1.123507e-04 4.658128e-03 1.163464e-02 2.175787e-03 2.855671e-04 1.183978e-02 < Transition dipole moment: 24 -> 39 5.415835e-04 6.092302e-05 2.110973e-05 5.454081e-04 1.376568e-03 1.548509e-04 5.365560e-05 1.386289e-03 < Transition dipole moment: 24 -> 40 1.142849e-02 -1.866216e-03 5.346757e-04 1.159219e-02 2.904832e-02 -4.743448e-03 1.359010e-03 2.946442e-02 < Transition dipole moment: 24 -> 41 1.228880e-02 -1.982342e-03 -2.041945e-03 1.261403e-02 3.123501e-02 -5.038611e-03 -5.190108e-03 3.206167e-02 < Transition dipole moment: 24 -> 42 3.559837e-04 4.252517e-04 -2.645954e-05 5.552149e-04 9.048206e-04 1.080882e-03 -6.725345e-05 1.411216e-03 < Transition dipole moment: 24 -> 43 -2.150364e-03 8.079255e-04 -1.048038e-04 2.299520e-03 -5.465680e-03 2.053542e-03 -2.663846e-04 5.844797e-03 < Transition dipole moment: 24 -> 44 -5.500829e-04 -1.206814e-04 -2.247416e-05 5.636136e-04 -1.398172e-03 -3.067415e-04 -5.712363e-05 1.432563e-03 < Transition dipole moment: 24 -> 45 -2.214445e-03 -3.146807e-04 -1.084292e-04 2.239318e-03 -5.628559e-03 -7.998386e-04 -2.755997e-04 5.691781e-03 < Transition dipole moment: 24 -> 46 -1.485883e-03 -6.097114e-06 -5.251974e-05 1.486823e-03 -3.776738e-03 -1.549732e-05 -1.334919e-04 3.779129e-03 < Transition dipole moment: 24 -> 47 -5.260948e-03 1.273858e-03 -1.133245e-04 5.414160e-03 -1.337200e-02 3.237826e-03 -2.880421e-04 1.376143e-02 < Transition dipole moment: 24 -> 48 5.843386e-03 -2.278777e-03 5.086730e-04 6.292593e-03 1.485241e-02 -5.792074e-03 1.292918e-03 1.599418e-02 < Transition dipole moment: 24 -> 49 -1.117398e-03 4.370854e-04 -2.556873e-05 1.200115e-03 -2.840142e-03 1.110961e-03 -6.498924e-05 3.050388e-03 < Transition dipole moment: 25 -> 26 -3.216169e-02 -9.365136e-03 -3.753342e-04 3.349957e-02 -8.174688e-02 -2.380380e-02 -9.540045e-04 8.514743e-02 < Transition dipole moment: 25 -> 27 3.041019e-02 3.184866e-03 1.203654e-03 3.060020e-02 7.729502e-02 8.095123e-03 3.059385e-03 7.777796e-02 < Transition dipole moment: 25 -> 28 -1.878195e-01 -6.396300e-02 -4.622723e-03 1.984661e-01 -4.773897e-01 -1.625778e-01 -1.174979e-02 5.044507e-01 < Transition dipole moment: 25 -> 29 8.075652e-02 2.495990e-02 -2.260856e-04 8.452611e-02 2.052626e-01 6.344175e-02 -5.746524e-04 2.148440e-01 < Transition dipole moment: 25 -> 30 -7.470332e-02 6.613095e-03 6.916922e-03 7.531377e-02 -1.898769e-01 1.680881e-02 1.758107e-02 1.914285e-01 < Transition dipole moment: 25 -> 31 -1.792235e-02 -1.066911e-03 -2.416563e-03 1.811598e-02 -4.555408e-02 -2.711818e-03 -6.142292e-03 4.604623e-02 < Transition dipole moment: 25 -> 32 -2.417326e-01 -2.507923e-02 -1.263843e-03 2.430334e-01 -6.144232e-01 -6.374506e-02 -3.212370e-03 6.177294e-01 < Transition dipole moment: 25 -> 33 5.070624e-02 5.070067e-03 8.864784e-05 5.095916e-02 1.288824e-01 1.288683e-02 2.253204e-04 1.295253e-01 < Transition dipole moment: 25 -> 34 6.733772e-02 2.142909e-03 3.026558e-04 6.737249e-02 1.711555e-01 5.446734e-03 7.692744e-04 1.712438e-01 < Transition dipole moment: 25 -> 35 1.964415e-01 -8.776955e-03 -3.475574e-04 1.966378e-01 4.993047e-01 -2.230880e-02 -8.834030e-04 4.998036e-01 < Transition dipole moment: 25 -> 36 8.565072e-02 9.636462e-03 4.659746e-04 8.619236e-02 2.177025e-01 2.449345e-02 1.184390e-03 2.190792e-01 < Transition dipole moment: 25 -> 37 -1.004729e-01 3.438436e-03 -2.196364e-04 1.005320e-01 -2.553767e-01 8.739634e-03 -5.582602e-04 2.555268e-01 < Transition dipole moment: 25 -> 38 2.242024e-03 -5.947706e-04 -1.119313e-04 2.322273e-03 5.698658e-03 -1.511756e-03 -2.845010e-04 5.902631e-03 < Transition dipole moment: 25 -> 39 -1.364715e-03 -1.465655e-06 -3.810633e-05 1.365247e-03 -3.468760e-03 -3.725323e-06 -9.685665e-05 3.470114e-03 < Transition dipole moment: 25 -> 40 -7.740067e-03 -1.889351e-03 6.289713e-06 7.967329e-03 -1.967329e-02 -4.802253e-03 1.598686e-05 2.025093e-02 < Transition dipole moment: 25 -> 41 6.731404e-03 -2.523730e-03 -3.659576e-04 7.198259e-03 1.710953e-02 -6.414684e-03 -9.301717e-04 1.829615e-02 < Transition dipole moment: 25 -> 42 -2.952600e-02 -3.391264e-03 -1.634305e-04 2.972056e-02 -7.504762e-02 -8.619735e-03 -4.153990e-04 7.554215e-02 < Transition dipole moment: 25 -> 43 -3.667098e-02 -4.211125e-04 -6.330737e-04 3.667886e-02 -9.320835e-02 -1.070361e-03 -1.609113e-03 9.322838e-02 < Transition dipole moment: 25 -> 44 1.271052e-02 1.932465e-03 1.654666e-05 1.285659e-02 3.230692e-02 4.911837e-03 4.205742e-05 3.267820e-02 < Transition dipole moment: 25 -> 45 -1.243789e-03 -2.872342e-05 -1.431762e-05 1.244203e-03 -3.161396e-03 -7.300767e-05 -3.639177e-05 3.162449e-03 < Transition dipole moment: 25 -> 46 -8.591197e-04 9.868030e-05 -2.787627e-06 8.647729e-04 -2.183665e-03 2.508204e-04 -7.085443e-06 2.198034e-03 < Transition dipole moment: 25 -> 47 -4.063419e-04 5.158864e-04 -2.267960e-05 6.570897e-04 -1.032818e-03 1.311253e-03 -5.764579e-05 1.670156e-03 < Transition dipole moment: 25 -> 48 -1.280942e-03 1.891364e-04 1.144226e-04 1.299876e-03 -3.255832e-03 4.807368e-04 2.908333e-04 3.303957e-03 < Transition dipole moment: 25 -> 49 -2.023835e-02 -3.888909e-04 -3.892471e-04 2.024583e-02 -5.144077e-02 -9.884623e-04 -9.893677e-04 5.145978e-02 < Transition dipole moment: 26 -> 27 3.257261e-01 4.471824e-02 9.249190e-03 3.289115e-01 8.279133e-01 1.136625e-01 2.350910e-02 8.360097e-01 < Transition dipole moment: 26 -> 28 -2.885757e-02 5.462183e-03 1.270847e-02 3.200156e-02 -7.334864e-02 1.388349e-02 3.230171e-02 8.133987e-02 < Transition dipole moment: 26 -> 29 -6.756563e-02 3.458244e-02 2.795272e-02 8.088519e-02 -1.717347e-01 8.789980e-02 7.104873e-02 2.055897e-01 < Transition dipole moment: 26 -> 30 1.617960e-02 1.081580e-02 1.002069e-03 1.948756e-02 4.112444e-02 2.749103e-02 2.547007e-03 4.953245e-02 < Transition dipole moment: 26 -> 31 1.850597e-01 5.866821e-02 -8.681323e-04 1.941386e-01 4.703748e-01 1.491197e-01 -2.206573e-03 4.934512e-01 < Transition dipole moment: 26 -> 32 2.124352e-02 -4.359988e-03 -2.269818e-04 2.168751e-02 5.399566e-02 -1.108199e-02 -5.769304e-04 5.512417e-02 < Transition dipole moment: 26 -> 33 1.870414e-02 5.492608e-03 7.567797e-04 1.950862e-02 4.754119e-02 1.396082e-02 1.923542e-03 4.958598e-02 < Transition dipole moment: 26 -> 34 -1.008704e-02 6.774871e-04 -3.047736e-04 1.011436e-02 -2.563870e-02 1.722001e-03 -7.746573e-04 2.570814e-02 < Transition dipole moment: 26 -> 35 4.427704e-03 5.024440e-03 1.384089e-04 6.698411e-03 1.125410e-02 1.277085e-02 3.518004e-04 1.702567e-02 < Transition dipole moment: 26 -> 36 -5.844058e-03 2.082312e-03 7.205497e-05 6.204372e-03 -1.485412e-02 5.292709e-03 1.831455e-04 1.576994e-02 < Transition dipole moment: 26 -> 37 -3.451213e-03 -2.773317e-03 -4.705677e-05 4.427683e-03 -8.772111e-03 -7.049071e-03 -1.196064e-04 1.125405e-02 < Transition dipole moment: 26 -> 38 -6.812072e-04 1.331313e-03 7.581619e-04 1.676677e-03 -1.731456e-03 3.383860e-03 1.927056e-03 4.261689e-03 < Transition dipole moment: 26 -> 39 4.991905e-03 6.164145e-04 -5.527208e-04 5.060097e-03 1.268816e-02 1.566770e-03 -1.404876e-03 1.286149e-02 < Transition dipole moment: 26 -> 40 -7.498759e-04 -1.912383e-04 -3.528088e-04 8.505057e-04 -1.905995e-03 -4.860795e-04 -8.967506e-04 2.161770e-03 < Transition dipole moment: 26 -> 41 -2.603107e-03 -1.344402e-03 -2.860850e-04 2.943710e-03 -6.616440e-03 -3.417129e-03 -7.271558e-04 7.482166e-03 < Transition dipole moment: 26 -> 42 2.023231e-03 -8.013403e-04 -1.932866e-05 2.176232e-03 5.142542e-03 -2.036804e-03 -4.912856e-05 5.531430e-03 < Transition dipole moment: 26 -> 43 -6.890072e-04 -7.685030e-04 3.074560e-06 1.032152e-03 -1.751282e-03 -1.953340e-03 7.814754e-06 2.623469e-03 < Transition dipole moment: 26 -> 44 -1.313856e-03 3.587416e-04 1.231331e-06 1.361953e-03 -3.339491e-03 9.118304e-04 3.129733e-06 3.461740e-03 < Transition dipole moment: 26 -> 45 3.036528e-04 -1.064159e-04 -4.502276e-05 3.248945e-04 7.718085e-04 -2.704823e-04 -1.144365e-04 8.257995e-04 < Transition dipole moment: 26 -> 46 1.282879e-03 -7.082949e-05 -1.769645e-04 1.296962e-03 3.260754e-03 -1.800306e-04 -4.497989e-04 3.296550e-03 < Transition dipole moment: 26 -> 47 -1.039719e-03 1.710750e-04 1.028980e-04 1.058712e-03 -2.642703e-03 4.348293e-04 2.615408e-04 2.690977e-03 < Transition dipole moment: 26 -> 48 1.404224e-03 1.791651e-04 5.336006e-05 1.416613e-03 3.569183e-03 4.553924e-04 1.356278e-04 3.600673e-03 < Transition dipole moment: 26 -> 49 -5.722053e-04 -4.349733e-04 6.954691e-06 7.187970e-04 -1.454401e-03 -1.105592e-03 1.767706e-05 1.827000e-03 < Transition dipole moment: 27 -> 28 -6.667199e-02 -1.602417e-02 7.522475e-04 6.857474e-02 -1.694633e-01 -4.072938e-02 1.912023e-03 1.742996e-01 < Transition dipole moment: 27 -> 29 -2.444944e-01 -3.971284e-02 -1.054771e-03 2.477009e-01 -6.214430e-01 -1.009400e-01 -2.680962e-03 6.295931e-01 < Transition dipole moment: 27 -> 30 -3.354661e-02 3.480723e-03 -2.531904e-03 3.382161e-02 -8.526700e-02 8.847118e-03 -6.435461e-03 8.596597e-02 < Transition dipole moment: 27 -> 31 -1.674683e-02 7.878354e-02 -3.238911e-02 8.681219e-02 -4.256620e-02 2.002478e-01 -8.232492e-02 2.206546e-01 < Transition dipole moment: 27 -> 32 1.624530e-02 3.925251e-03 -3.845452e-04 1.671721e-02 4.129143e-02 9.976995e-03 -9.774167e-04 4.249092e-02 < Transition dipole moment: 27 -> 33 -8.646332e-03 3.378409e-03 -2.103570e-03 9.518283e-03 -2.197679e-02 8.587060e-03 -5.346744e-03 2.419307e-02 < Transition dipole moment: 27 -> 34 1.400863e-03 9.902813e-04 -2.341680e-04 1.731447e-03 3.560640e-03 2.517044e-03 -5.951959e-04 4.400901e-03 < Transition dipole moment: 27 -> 35 -1.289373e-02 -1.550778e-03 -7.598829e-04 1.300887e-02 -3.277260e-02 -3.941684e-03 -1.931430e-03 3.306524e-02 < Transition dipole moment: 27 -> 36 -7.432695e-03 -1.022276e-03 -4.369648e-05 7.502793e-03 -1.889203e-02 -2.598366e-03 -1.110654e-04 1.907020e-02 < Transition dipole moment: 27 -> 37 7.570979e-03 7.049397e-04 4.105804e-04 7.614804e-03 1.924351e-02 1.791778e-03 1.043592e-03 1.935490e-02 < Transition dipole moment: 27 -> 38 -7.717584e-03 4.030276e-04 -4.730794e-04 7.742567e-03 -1.961615e-02 1.024394e-03 -1.202448e-03 1.967965e-02 < Transition dipole moment: 27 -> 39 6.508470e-03 3.991940e-03 -1.092473e-03 7.712928e-03 1.654288e-02 1.014650e-02 -2.776790e-03 1.960431e-02 < Transition dipole moment: 27 -> 40 3.328758e-03 9.058291e-04 -6.589297e-05 3.450434e-03 8.460860e-03 2.302388e-03 -1.674833e-04 8.770131e-03 < Transition dipole moment: 27 -> 41 1.486417e-03 1.968389e-04 3.854609e-04 1.548148e-03 3.778096e-03 5.003146e-04 9.797442e-04 3.935000e-03 < Transition dipole moment: 27 -> 42 2.890652e-03 2.951539e-04 3.492503e-05 2.905892e-03 7.347307e-03 7.502064e-04 8.877060e-05 7.386041e-03 < Transition dipole moment: 27 -> 43 2.233219e-03 1.435150e-04 8.868786e-05 2.239583e-03 5.676279e-03 3.647789e-04 2.254221e-04 5.692453e-03 < Transition dipole moment: 27 -> 44 -1.596469e-03 -1.987365e-04 1.464784e-05 1.608858e-03 -4.057819e-03 -5.051380e-04 3.723109e-05 4.089309e-03 < Transition dipole moment: 27 -> 45 6.414842e-04 -6.170110e-04 1.686472e-04 9.058954e-04 1.630491e-03 -1.568286e-03 4.286586e-04 2.302557e-03 < Transition dipole moment: 27 -> 46 2.727443e-03 7.224901e-04 -2.242517e-04 2.830411e-03 6.932469e-03 1.836387e-03 -5.699910e-04 7.194188e-03 < Transition dipole moment: 27 -> 47 -5.855708e-04 -4.583315e-04 6.587790e-05 7.465258e-04 -1.488373e-03 -1.164963e-03 1.674450e-04 1.897480e-03 < Transition dipole moment: 27 -> 48 -1.149960e-03 1.402743e-04 -7.442665e-05 1.160872e-03 -2.922908e-03 3.565417e-04 -1.891737e-04 2.950644e-03 < Transition dipole moment: 27 -> 49 1.240721e-03 7.344193e-05 5.253873e-05 1.244003e-03 3.153599e-03 1.866708e-04 1.335402e-04 3.161940e-03 < Transition dipole moment: 28 -> 29 -5.814311e-02 1.611027e-02 8.597329e-04 6.033988e-02 -1.477851e-01 4.094823e-02 2.185224e-03 1.533687e-01 < Transition dipole moment: 28 -> 30 3.323482e-01 3.097896e-03 9.994949e-05 3.323627e-01 8.447452e-01 7.874069e-03 2.540463e-04 8.447819e-01 < Transition dipole moment: 28 -> 31 -1.706160e-01 -2.092540e-02 -6.676810e-06 1.718944e-01 -4.336627e-01 -5.318707e-02 -1.697076e-05 4.369121e-01 < Transition dipole moment: 28 -> 32 -1.300051e-01 -1.862487e-02 -1.064527e-02 1.317632e-01 -3.304401e-01 -4.733972e-02 -2.705757e-02 3.349087e-01 < Transition dipole moment: 28 -> 33 9.256799e-03 2.977672e-03 1.950657e-03 9.917657e-03 2.352844e-02 7.568490e-03 4.958076e-03 2.520818e-02 < Transition dipole moment: 28 -> 34 3.291147e-02 4.469761e-03 4.309606e-03 3.349203e-02 8.365262e-02 1.136100e-02 1.095393e-02 8.512826e-02 < Transition dipole moment: 28 -> 35 4.951904e-02 5.641847e-02 4.113002e-03 7.518043e-02 1.258649e-01 1.434015e-01 1.045421e-02 1.910896e-01 < Transition dipole moment: 28 -> 36 5.324852e-02 6.231099e-03 3.654432e-03 5.373627e-02 1.353443e-01 1.583788e-02 9.288642e-03 1.365840e-01 < Transition dipole moment: 28 -> 37 -3.335968e-02 -2.793764e-02 -1.996244e-03 4.355875e-02 -8.479187e-02 -7.101041e-02 -5.073946e-03 1.107153e-01 < Transition dipole moment: 28 -> 38 2.815754e-03 3.055765e-03 5.200938e-04 4.187681e-03 7.156935e-03 7.766982e-03 1.321947e-03 1.064403e-02 < Transition dipole moment: 28 -> 39 5.100151e-03 6.764843e-04 -2.983131e-04 5.153462e-03 1.296329e-02 1.719452e-03 -7.582365e-04 1.309880e-02 < Transition dipole moment: 28 -> 40 -6.307139e-03 -1.306861e-04 -6.445758e-04 6.341338e-03 -1.603115e-02 -3.321709e-04 -1.638349e-03 1.611808e-02 < Transition dipole moment: 28 -> 41 -5.582014e-03 -7.217685e-04 -4.201848e-04 5.644147e-03 -1.418807e-02 -1.834553e-03 -1.068004e-03 1.434599e-02 < Transition dipole moment: 28 -> 42 -2.083291e-02 -2.113006e-03 -1.307137e-03 2.098055e-02 -5.295198e-02 -5.370727e-03 -3.322413e-03 5.332724e-02 < Transition dipole moment: 28 -> 43 -9.439999e-03 -7.368482e-03 -4.607707e-04 1.198417e-02 -2.399409e-02 -1.872882e-02 -1.171162e-03 3.046074e-02 < Transition dipole moment: 28 -> 44 1.108858e-02 7.866783e-05 5.097910e-04 1.110057e-02 2.818436e-02 1.999537e-04 1.295760e-03 2.821484e-02 < Transition dipole moment: 28 -> 45 -2.335166e-03 -9.081459e-04 -1.580693e-04 2.510521e-03 -5.935402e-03 -2.308277e-03 -4.017721e-04 6.381110e-03 < Transition dipole moment: 28 -> 46 8.182066e-04 -1.518349e-04 -2.532987e-04 8.698713e-04 2.079674e-03 -3.859258e-04 -6.438213e-04 2.210993e-03 < Transition dipole moment: 28 -> 47 -4.676381e-03 6.301259e-04 6.163154e-05 4.719046e-03 -1.188618e-02 1.601621e-03 1.566518e-04 1.199462e-02 < Transition dipole moment: 28 -> 48 3.790202e-03 -4.412712e-04 2.316014e-05 3.815873e-03 9.633735e-03 -1.121600e-03 5.886721e-05 9.698984e-03 < Transition dipole moment: 28 -> 49 -5.934742e-03 -4.378249e-03 -2.522209e-04 7.379285e-03 -1.508461e-02 -1.112840e-02 -6.410818e-04 1.875628e-02 < Transition dipole moment: 29 -> 30 -1.821716e-01 7.953690e-06 1.039261e-03 1.821746e-01 -4.630342e-01 2.021627e-05 2.641539e-03 4.630417e-01 < Transition dipole moment: 29 -> 31 -2.115164e-01 -3.661406e-02 6.600666e-03 2.147634e-01 -5.376211e-01 -9.306368e-02 1.677722e-02 5.458743e-01 < Transition dipole moment: 29 -> 32 6.019570e-02 -4.785613e-04 1.803088e-03 6.022460e-02 1.530022e-01 -1.216382e-03 4.582993e-03 1.530757e-01 < Transition dipole moment: 29 -> 33 -3.157182e-02 -3.553583e-03 -3.522774e-04 3.177313e-02 -8.024759e-02 -9.032309e-03 -8.954001e-04 8.075927e-02 < Transition dipole moment: 29 -> 34 -1.494044e-02 5.878309e-04 -1.075373e-03 1.499062e-02 -3.797482e-02 1.494117e-03 -2.733327e-03 3.810237e-02 < Transition dipole moment: 29 -> 35 -2.116251e-02 -2.113367e-02 5.258310e-04 2.991254e-02 -5.378974e-02 -5.371644e-02 1.336529e-03 7.603012e-02 < Transition dipole moment: 29 -> 36 -2.561752e-02 2.577573e-04 -5.467307e-04 2.562465e-02 -6.511326e-02 6.551538e-04 -1.389651e-03 6.513138e-02 < Transition dipole moment: 29 -> 37 1.439950e-02 1.059442e-02 -2.559319e-04 1.787883e-02 3.659988e-02 2.692833e-02 -6.505142e-04 4.544347e-02 < Transition dipole moment: 29 -> 38 1.419136e-03 3.060609e-03 9.202178e-04 3.496867e-03 3.607085e-03 7.779293e-03 2.338961e-03 8.888150e-03 < Transition dipole moment: 29 -> 39 1.400918e-02 2.241048e-04 -2.442976e-04 1.401310e-02 3.560780e-02 5.696176e-04 -6.209427e-04 3.561777e-02 < Transition dipole moment: 29 -> 40 7.450328e-03 -1.177639e-03 5.347491e-04 7.561757e-03 1.893685e-02 -2.993259e-03 1.359197e-03 1.922007e-02 < Transition dipole moment: 29 -> 41 4.194738e-03 1.185296e-03 2.737647e-04 4.367574e-03 1.066196e-02 3.012723e-03 6.958406e-04 1.110127e-02 < Transition dipole moment: 29 -> 42 1.009670e-02 -1.489427e-04 1.841823e-04 1.009948e-02 2.566325e-02 -3.785745e-04 4.681448e-04 2.567031e-02 < Transition dipole moment: 29 -> 43 4.341676e-03 2.728179e-03 -1.183705e-04 5.129047e-03 1.103544e-02 6.934340e-03 -3.008677e-04 1.303674e-02 < Transition dipole moment: 29 -> 44 -5.411682e-03 5.704222e-04 -3.459594e-05 5.441772e-03 -1.375513e-02 1.449869e-03 -8.793414e-05 1.383161e-02 < Transition dipole moment: 29 -> 45 -3.020515e-03 -1.088601e-03 -2.500690e-04 3.220418e-03 -7.677384e-03 -2.766947e-03 -6.356122e-04 8.185489e-03 < Transition dipole moment: 29 -> 46 5.159684e-03 -4.944381e-04 -3.738207e-04 5.196783e-03 1.311461e-02 -1.256737e-03 -9.501577e-04 1.320891e-02 < Transition dipole moment: 29 -> 47 1.613559e-03 -7.661706e-05 4.105743e-05 1.615899e-03 4.101259e-03 -1.947412e-04 1.043576e-04 4.107206e-03 < Transition dipole moment: 29 -> 48 -1.963540e-03 -1.946792e-04 -2.185150e-05 1.973288e-03 -4.990822e-03 -4.948254e-04 -5.554099e-05 5.015600e-03 < Transition dipole moment: 29 -> 49 2.511157e-03 1.644931e-03 -7.199383e-05 3.002814e-03 6.382727e-03 4.180997e-03 -1.829901e-04 7.632393e-03 < Transition dipole moment: 30 -> 31 1.027157e-02 -7.342666e-03 2.267904e-03 1.282822e-02 2.610773e-02 -1.866320e-02 5.764438e-03 3.260609e-02 < Transition dipole moment: 30 -> 32 2.472601e-02 5.483979e-02 -4.398808e-03 6.031689e-02 6.284726e-02 1.393889e-01 -1.118066e-02 1.533103e-01 < Transition dipole moment: 30 -> 33 -6.688420e-03 -1.187915e-02 8.600065e-04 1.365975e-02 -1.700027e-02 -3.019379e-02 2.185919e-03 3.471963e-02 < Transition dipole moment: 30 -> 34 3.545280e-02 -1.798755e-02 1.657085e-03 3.978943e-02 9.011205e-02 -4.571981e-02 4.211890e-03 1.011347e-01 < Transition dipole moment: 30 -> 35 1.450320e-01 -1.773748e-02 -7.308937e-03 1.462954e-01 3.686348e-01 -4.508417e-02 -1.857747e-02 3.718458e-01 < Transition dipole moment: 30 -> 36 -1.403964e-02 -2.023576e-02 1.453746e-03 2.467206e-02 -3.568520e-02 -5.143418e-02 3.695055e-03 6.271014e-02 < Transition dipole moment: 30 -> 37 -6.940069e-02 8.870204e-03 3.282056e-03 7.004219e-02 -1.763990e-01 2.254581e-02 8.342156e-03 1.780295e-01 < Transition dipole moment: 30 -> 38 4.032249e-03 -5.750931e-04 -5.287427e-05 4.073397e-03 1.024896e-02 -1.461741e-03 -1.343930e-04 1.035354e-02 < Transition dipole moment: 30 -> 39 3.295760e-03 4.603631e-04 -1.183956e-04 3.329863e-03 8.376988e-03 1.170126e-03 -3.009316e-04 8.463669e-03 < Transition dipole moment: 30 -> 40 2.589447e-04 3.557633e-03 -5.656396e-04 3.611614e-03 6.581719e-04 9.042604e-03 -1.437713e-03 9.179809e-03 < Transition dipole moment: 30 -> 41 1.725305e-03 -4.659568e-04 7.892505e-04 1.953640e-03 4.385290e-03 -1.184344e-03 2.006075e-03 4.965660e-03 < Transition dipole moment: 30 -> 42 5.013914e-03 7.263088e-03 -5.241175e-04 8.841181e-03 1.274410e-02 1.846093e-02 -1.332174e-03 2.247205e-02 < Transition dipole moment: 30 -> 43 -2.044278e-02 2.528705e-03 6.170882e-04 2.060783e-02 -5.196038e-02 6.427329e-03 1.568482e-03 5.237988e-02 < Transition dipole moment: 30 -> 44 -5.750298e-03 -4.035669e-03 2.987278e-04 7.031486e-03 -1.461580e-02 -1.025765e-02 7.592906e-04 1.787226e-02 < Transition dipole moment: 30 -> 45 -8.101056e-04 1.195500e-04 4.163826e-05 8.199372e-04 -2.059083e-03 3.038657e-04 1.058339e-04 2.084073e-03 < Transition dipole moment: 30 -> 46 4.477939e-04 5.389959e-05 -7.463017e-05 4.571588e-04 1.138179e-03 1.369991e-04 -1.896910e-04 1.161982e-03 < Transition dipole moment: 30 -> 47 -5.936509e-04 -8.162744e-04 5.633006e-05 1.010890e-03 -1.508910e-03 -2.074763e-03 1.431768e-04 2.569426e-03 < Transition dipole moment: 30 -> 48 -8.042867e-03 2.263961e-03 -9.600001e-05 8.355982e-03 -2.044293e-02 5.754415e-03 -2.440077e-04 2.123879e-02 < Transition dipole moment: 30 -> 49 -1.170743e-02 1.146357e-03 3.861770e-04 1.176976e-02 -2.975732e-02 2.913750e-03 9.815643e-04 2.991574e-02 < Transition dipole moment: 31 -> 32 -2.399291e-02 -6.851881e-03 -1.009725e-03 2.497254e-02 -6.098392e-02 -1.741575e-02 -2.566465e-03 6.347388e-02 < Transition dipole moment: 31 -> 33 1.735614e-02 3.581782e-03 -1.050786e-03 1.775300e-02 4.411493e-02 9.103984e-03 -2.670832e-03 4.512364e-02 < Transition dipole moment: 31 -> 34 9.988026e-03 2.094658e-03 4.665543e-04 1.021596e-02 2.538703e-02 5.324091e-03 1.185863e-03 2.596640e-02 < Transition dipole moment: 31 -> 35 8.337835e-03 4.639381e-04 2.359221e-03 8.677595e-03 2.119267e-02 1.179213e-03 5.996542e-03 2.205625e-02 < Transition dipole moment: 31 -> 36 1.108942e-02 2.555448e-03 3.178497e-04 1.138449e-02 2.818649e-02 6.495303e-03 8.078935e-04 2.893648e-02 < Transition dipole moment: 31 -> 37 -5.142405e-03 -2.110173e-04 -1.126485e-03 5.268569e-03 -1.307069e-02 -5.363525e-04 -2.863239e-03 1.339137e-02 < Transition dipole moment: 31 -> 38 4.266452e-03 5.481959e-04 5.015782e-04 4.330671e-03 1.084424e-02 1.393375e-03 1.274885e-03 1.100747e-02 < Transition dipole moment: 31 -> 39 -7.292664e-03 -2.665840e-03 7.051251e-04 7.796593e-03 -1.853611e-02 -6.775891e-03 1.792249e-03 1.981697e-02 < Transition dipole moment: 31 -> 40 -1.330034e-04 6.682023e-04 -1.873198e-04 7.065925e-04 -3.380609e-04 1.698401e-03 -4.761194e-04 1.795979e-03 < Transition dipole moment: 31 -> 41 -2.776782e-03 3.791076e-04 1.834745e-04 2.808541e-03 -7.057877e-03 9.635956e-04 4.663457e-04 7.138601e-03 < Transition dipole moment: 31 -> 42 -4.171298e-03 -9.088788e-04 -1.149053e-04 4.270713e-03 -1.060238e-02 -2.310140e-03 -2.920602e-04 1.085507e-02 < Transition dipole moment: 31 -> 43 -1.604438e-03 -8.289553e-05 -2.976000e-04 1.633909e-03 -4.078076e-03 -2.106995e-04 -7.564239e-04 4.152983e-03 < Transition dipole moment: 31 -> 44 2.176587e-03 4.664852e-04 2.577407e-05 2.226163e-03 5.532333e-03 1.185687e-03 6.551116e-05 5.658344e-03 < Transition dipole moment: 31 -> 45 -1.049639e-03 -1.852697e-04 -3.202619e-04 1.112939e-03 -2.667916e-03 -4.709086e-04 -8.140247e-04 2.828810e-03 < Transition dipole moment: 31 -> 46 -1.716119e-03 -4.770357e-04 2.354030e-04 1.796676e-03 -4.361941e-03 -1.212504e-03 5.983348e-04 4.566695e-03 < Transition dipole moment: 31 -> 47 -1.717547e-04 -6.712638e-05 -2.355418e-05 1.859044e-04 -4.365571e-04 -1.706183e-04 -5.986878e-05 4.725219e-04 < Transition dipole moment: 31 -> 48 -2.282495e-04 1.816435e-04 -5.984222e-05 2.977807e-04 -5.801526e-04 4.616919e-04 -1.521038e-04 7.568831e-04 < Transition dipole moment: 31 -> 49 -9.811497e-04 -3.890097e-05 -1.819238e-04 9.986312e-04 -2.493834e-03 -9.887642e-05 -4.624043e-04 2.538268e-03 < Transition dipole moment: 32 -> 33 -1.461346e-02 -2.310734e-03 1.699351e-03 1.489230e-02 -3.714372e-02 -5.873302e-03 4.319321e-03 3.785245e-02 < Transition dipole moment: 32 -> 34 -1.670421e-02 1.403331e-02 -4.637855e-03 2.230413e-02 -4.245788e-02 3.566913e-02 -1.178825e-02 5.669146e-02 < Transition dipole moment: 32 -> 35 2.203748e-01 1.147160e-02 9.943335e-04 2.206754e-01 5.601369e-01 2.915791e-02 2.527344e-03 5.609010e-01 < Transition dipole moment: 32 -> 36 -2.829613e-02 3.368939e-04 -2.592635e-03 2.841666e-02 -7.192161e-02 8.562990e-04 -6.589821e-03 7.222795e-02 < Transition dipole moment: 32 -> 37 -1.141763e-01 -7.387845e-03 -5.058724e-04 1.144162e-01 -2.902074e-01 -1.877803e-02 -1.285800e-03 2.908171e-01 < Transition dipole moment: 32 -> 38 2.732328e-03 -1.010533e-04 -1.315032e-04 2.737357e-03 6.944887e-03 -2.568519e-04 -3.342479e-04 6.957669e-03 < Transition dipole moment: 32 -> 39 -3.567032e-03 -9.338744e-04 2.140089e-04 3.693459e-03 -9.066494e-03 -2.373672e-03 5.439564e-04 9.387839e-03 < Transition dipole moment: 32 -> 40 -5.941529e-03 1.585575e-03 -6.738541e-04 6.186266e-03 -1.510186e-02 4.030130e-03 -1.712767e-03 1.572392e-02 < Transition dipole moment: 32 -> 41 3.438006e-04 -2.120482e-03 -2.116101e-05 2.148276e-03 8.738542e-04 -5.389728e-03 -5.378593e-05 5.460374e-03 < Transition dipole moment: 32 -> 42 2.981612e-03 -6.558705e-04 6.185504e-04 3.114929e-03 7.578503e-03 -1.667057e-03 1.572199e-03 7.917360e-03 < Transition dipole moment: 32 -> 43 -3.153722e-02 -1.962468e-03 2.045060e-05 3.159822e-02 -8.015963e-02 -4.988098e-03 5.198025e-05 8.031469e-02 < Transition dipole moment: 32 -> 44 -9.969782e-03 -2.501987e-03 -1.673789e-03 1.041432e-02 -2.534066e-02 -6.359417e-03 -4.254349e-03 2.647057e-02 < Transition dipole moment: 32 -> 45 1.009286e-03 3.019942e-04 8.824848e-05 1.057188e-03 2.565350e-03 7.675929e-04 2.243053e-04 2.687105e-03 < Transition dipole moment: 32 -> 46 4.083224e-04 -6.477201e-05 1.148585e-04 4.290863e-04 1.037852e-03 -1.646341e-04 2.919412e-04 1.090629e-03 < Transition dipole moment: 32 -> 47 1.785589e-03 -3.452228e-04 8.464173e-05 1.820624e-03 4.538515e-03 -8.774690e-04 2.151379e-04 4.627564e-03 < Transition dipole moment: 32 -> 48 8.253961e-04 8.118526e-04 1.536368e-05 1.157851e-03 2.097948e-03 2.063524e-03 3.905058e-05 2.942965e-03 < Transition dipole moment: 32 -> 49 -1.890058e-02 -1.327816e-03 -8.153409e-05 1.894734e-02 -4.804050e-02 -3.374973e-03 -2.072390e-04 4.815935e-02 < Transition dipole moment: 33 -> 34 1.944787e-03 -2.051329e-03 7.516491e-04 2.924914e-03 4.943156e-03 -5.213960e-03 1.910502e-03 7.434392e-03 < Transition dipole moment: 33 -> 35 -4.355820e-02 -1.853528e-03 -1.411281e-04 4.359785e-02 -1.107139e-01 -4.711200e-03 -3.587119e-04 1.108147e-01 < Transition dipole moment: 33 -> 36 3.759187e-03 2.041932e-04 4.939383e-04 3.796993e-03 9.554903e-03 5.190073e-04 1.255466e-03 9.650996e-03 < Transition dipole moment: 33 -> 37 2.289429e-02 1.303882e-03 5.788938e-07 2.293139e-02 5.819149e-02 3.314138e-03 1.471401e-06 5.828579e-02 < Transition dipole moment: 33 -> 38 6.163540e-03 1.318037e-03 5.176712e-04 6.324115e-03 1.566616e-02 3.350116e-03 1.315789e-03 1.607430e-02 < Transition dipole moment: 33 -> 39 -8.301777e-03 -1.662890e-03 4.118065e-04 8.476691e-03 -2.110102e-02 -4.226646e-03 1.046708e-03 2.154560e-02 < Transition dipole moment: 33 -> 40 2.006467e-03 -2.171185e-04 1.338308e-04 2.022613e-03 5.099932e-03 -5.518604e-04 3.401641e-04 5.140969e-03 < Transition dipole moment: 33 -> 41 -9.077874e-04 6.831869e-04 5.473355e-05 1.137461e-03 -2.307366e-03 1.736488e-03 1.391188e-04 2.891139e-03 < Transition dipole moment: 33 -> 42 -1.699890e-05 9.822945e-06 -1.170413e-04 1.186766e-04 -4.320690e-05 2.496744e-05 -2.974895e-04 3.016458e-04 < Transition dipole moment: 33 -> 43 6.092802e-03 2.679241e-04 -5.911359e-05 6.098977e-03 1.548636e-02 6.809953e-04 -1.502518e-04 1.550206e-02 < Transition dipole moment: 33 -> 44 1.569973e-03 5.317981e-04 3.158549e-04 1.687421e-03 3.990474e-03 1.351696e-03 8.028232e-04 4.288996e-03 < Transition dipole moment: 33 -> 45 2.155310e-04 -6.207109e-05 -8.483695e-06 2.244513e-04 5.478252e-04 -1.577690e-04 -2.156341e-05 5.704985e-04 < Transition dipole moment: 33 -> 46 3.180870e-04 5.238416e-05 -1.630405e-05 3.227836e-04 8.084967e-04 1.331473e-04 -4.144078e-05 8.204343e-04 < Transition dipole moment: 33 -> 47 -3.787600e-04 3.532019e-05 -1.577623e-05 3.807303e-04 -9.627121e-04 8.977498e-05 -4.009919e-05 9.677201e-04 < Transition dipole moment: 33 -> 48 -1.084330e-04 -1.897210e-04 -6.124631e-06 2.186076e-04 -2.756092e-04 -4.822227e-04 -1.556726e-05 5.556451e-04 < Transition dipole moment: 33 -> 49 3.695388e-03 1.960418e-04 -1.741987e-05 3.700625e-03 9.392741e-03 4.982885e-04 -4.427690e-05 9.406054e-03 < Transition dipole moment: 34 -> 35 -6.513908e-02 4.646258e-04 2.958304e-05 6.514075e-02 -1.655671e-01 1.180961e-03 7.519260e-05 1.655713e-01 < Transition dipole moment: 34 -> 36 1.077777e-02 3.291914e-04 1.122030e-03 1.084101e-02 2.739436e-02 8.367213e-04 2.851916e-03 2.755511e-02 < Transition dipole moment: 34 -> 37 3.300162e-02 -3.044842e-04 1.306825e-05 3.300303e-02 8.388177e-02 -7.739219e-04 3.321620e-05 8.388535e-02 < Transition dipole moment: 34 -> 38 1.334193e-03 6.078399e-04 1.244158e-04 1.471400e-03 3.391180e-03 1.544975e-03 3.162336e-04 3.739927e-03 < Transition dipole moment: 34 -> 39 1.127326e-03 4.218634e-04 -9.464047e-05 1.207389e-03 2.865377e-03 1.072270e-03 -2.405521e-04 3.068878e-03 < Transition dipole moment: 34 -> 40 -6.373885e-03 1.854900e-03 -7.881364e-04 6.684925e-03 -1.620080e-02 4.714687e-03 -2.003243e-03 1.699139e-02 < Transition dipole moment: 34 -> 41 3.405042e-03 -2.776421e-05 -1.391419e-04 3.407997e-03 8.654756e-03 -7.056959e-05 -3.536635e-04 8.662266e-03 < Transition dipole moment: 34 -> 42 -1.252170e-03 1.788253e-04 -2.922923e-04 1.298208e-03 -3.182700e-03 4.545288e-04 -7.429330e-04 3.299715e-03 < Transition dipole moment: 34 -> 43 8.330845e-03 -2.725000e-04 -1.246669e-04 8.336233e-03 2.117490e-02 -6.926260e-04 -3.168718e-04 2.118860e-02 < Transition dipole moment: 34 -> 44 3.371434e-03 8.076975e-04 6.415885e-04 3.525703e-03 8.569333e-03 2.052963e-03 1.630756e-03 8.961444e-03 < Transition dipole moment: 34 -> 45 -3.711810e-04 -1.163954e-04 -3.175478e-05 3.902968e-04 -9.434481e-04 -2.958476e-04 -8.071261e-05 9.920356e-04 < Transition dipole moment: 34 -> 46 -3.369674e-04 2.684030e-05 -4.385101e-05 3.408670e-04 -8.564859e-04 6.822125e-05 -1.114582e-04 8.663978e-04 < Transition dipole moment: 34 -> 47 -1.596353e-03 1.392815e-04 -1.826447e-05 1.602522e-03 -4.057526e-03 3.540183e-04 -4.642367e-05 4.073205e-03 < Transition dipole moment: 34 -> 48 -2.018305e-04 -2.155455e-04 -1.076106e-05 2.954847e-04 -5.130021e-04 -5.478620e-04 -2.735190e-05 7.510473e-04 < Transition dipole moment: 34 -> 49 5.163910e-03 -1.063474e-04 -2.956992e-05 5.165090e-03 1.312535e-02 -2.703081e-04 -7.515926e-05 1.312835e-02 < Transition dipole moment: 35 -> 36 -8.668396e-02 -5.641746e-03 -4.180924e-04 8.686837e-02 -2.203287e-01 -1.433989e-02 -1.062685e-03 2.207974e-01 < Transition dipole moment: 35 -> 37 3.749007e-02 -1.158272e-02 -2.297794e-03 3.930578e-02 9.529027e-02 -2.944033e-02 -5.840412e-03 9.990535e-02 < Transition dipole moment: 35 -> 38 2.204052e-03 1.465407e-03 3.107151e-04 2.664921e-03 5.602142e-03 3.724695e-03 7.897592e-04 6.773556e-03 < Transition dipole moment: 35 -> 39 -2.625409e-04 -3.193648e-04 7.822081e-05 4.207614e-04 -6.673126e-04 -8.117446e-04 1.988175e-04 1.069469e-03 < Transition dipole moment: 35 -> 40 7.005525e-03 1.646344e-03 -1.101167e-04 7.197219e-03 1.780627e-02 4.184589e-03 -2.798889e-04 1.829351e-02 < Transition dipole moment: 35 -> 41 -1.757737e-03 1.722493e-03 2.693668e-04 2.475718e-03 -4.467723e-03 4.378142e-03 6.846623e-04 6.292650e-03 < Transition dipole moment: 35 -> 42 3.255802e-02 2.147580e-03 1.506036e-04 3.262912e-02 8.275425e-02 5.458606e-03 3.827961e-04 8.293497e-02 < Transition dipole moment: 35 -> 43 -4.016719e-03 -7.492016e-03 -2.623144e-03 8.896360e-03 -1.020948e-02 -1.904281e-02 -6.667367e-03 2.261230e-02 < Transition dipole moment: 35 -> 44 -2.002230e-02 -2.243493e-03 -3.907746e-04 2.015139e-02 -5.089162e-02 -5.702391e-03 -9.932501e-04 5.121974e-02 < Transition dipole moment: 35 -> 45 -8.898652e-04 -3.496603e-04 -1.177867e-04 9.633255e-04 -2.261812e-03 -8.887481e-04 -2.993840e-04 2.448530e-03 < Transition dipole moment: 35 -> 46 -9.039376e-04 -3.046693e-04 -3.694170e-05 9.546157e-04 -2.297581e-03 -7.743924e-04 -9.389645e-05 2.426392e-03 < Transition dipole moment: 35 -> 47 -2.265708e-03 4.263151e-05 2.145603e-05 2.266210e-03 -5.758856e-03 1.083585e-04 5.453580e-05 5.760133e-03 < Transition dipole moment: 35 -> 48 2.364892e-03 -1.083599e-03 -1.002433e-04 2.603257e-03 6.010956e-03 -2.754234e-03 -2.547931e-04 6.616821e-03 < Transition dipole moment: 35 -> 49 2.814418e-03 -3.923320e-03 -1.211404e-03 4.978040e-03 7.153537e-03 -9.972086e-03 -3.079084e-03 1.265292e-02 < Transition dipole moment: 36 -> 37 4.875928e-02 3.575876e-03 1.871124e-04 4.889059e-02 1.239338e-01 9.088973e-03 4.755924e-04 1.242675e-01 < Transition dipole moment: 36 -> 38 -1.971787e-03 -1.041107e-04 4.710744e-05 1.975096e-03 -5.011784e-03 -2.646231e-04 1.197352e-04 5.020194e-03 < Transition dipole moment: 36 -> 39 1.596324e-03 3.112449e-04 -5.004799e-05 1.627153e-03 4.057451e-03 7.911057e-04 -1.272093e-04 4.135812e-03 < Transition dipole moment: 36 -> 40 8.150697e-03 -1.201177e-03 7.257488e-04 8.270635e-03 2.071701e-02 -3.053087e-03 1.844670e-03 2.102186e-02 < Transition dipole moment: 36 -> 41 -1.811782e-03 1.399736e-03 6.498950e-05 2.290423e-03 -4.605091e-03 3.557775e-03 1.651869e-04 5.821676e-03 < Transition dipole moment: 36 -> 42 2.557126e-02 1.898240e-03 7.722972e-04 2.565325e-02 6.499567e-02 4.824845e-03 1.962984e-03 6.520406e-02 < Transition dipole moment: 36 -> 43 1.412169e-02 9.293969e-04 -3.419358e-05 1.415228e-02 3.589377e-02 2.362292e-03 -8.691144e-05 3.597152e-02 < Transition dipole moment: 36 -> 44 2.669224e-03 1.419348e-03 8.046017e-04 3.128368e-03 6.784491e-03 3.607624e-03 2.045094e-03 7.951521e-03 < Transition dipole moment: 36 -> 45 -5.347837e-04 -1.784847e-04 -5.034154e-05 5.660254e-04 -1.359285e-03 -4.536629e-04 -1.279555e-04 1.438693e-03 < Transition dipole moment: 36 -> 46 -1.891037e-04 -9.468320e-06 -5.142649e-05 1.962002e-04 -4.806537e-04 -2.406607e-05 -1.307131e-04 4.986913e-04 < Transition dipole moment: 36 -> 47 -4.830256e-04 1.041224e-04 -3.082530e-05 4.950812e-04 -1.227729e-03 2.646528e-04 -7.835012e-05 1.258371e-03 < Transition dipole moment: 36 -> 48 -5.145567e-04 -4.096066e-04 -6.181772e-06 6.577115e-04 -1.307873e-03 -1.041116e-03 -1.571250e-05 1.671736e-03 < Transition dipole moment: 36 -> 49 8.176630e-03 6.133767e-04 2.321049e-05 8.199637e-03 2.078292e-02 1.559048e-03 5.899521e-05 2.084140e-02 < Transition dipole moment: 37 -> 38 -1.305820e-02 -2.680705e-03 -5.296287e-04 1.334104e-02 -3.319065e-02 -6.813674e-03 -1.346182e-03 3.390955e-02 < Transition dipole moment: 37 -> 39 -2.973649e-03 -4.813401e-04 1.274586e-05 3.012381e-03 -7.558262e-03 -1.223445e-03 3.239676e-05 7.656709e-03 < Transition dipole moment: 37 -> 40 -8.700471e-03 -1.401925e-04 -8.741890e-05 8.702039e-03 -2.211440e-02 -3.563338e-04 -2.221967e-04 2.211838e-02 < Transition dipole moment: 37 -> 41 -1.158984e-02 1.774205e-03 7.764174e-04 1.175053e-02 -2.945844e-02 4.509580e-03 1.973456e-03 2.986688e-02 < Transition dipole moment: 37 -> 42 -1.864809e-02 -1.413961e-03 -7.816224e-05 1.870178e-02 -4.739873e-02 -3.593931e-03 -1.986687e-04 4.753520e-02 < Transition dipole moment: 37 -> 43 4.486767e-03 4.196789e-03 1.645984e-03 6.360297e-03 1.140423e-02 1.066718e-02 4.183674e-03 1.616627e-02 < Transition dipole moment: 37 -> 44 1.202590e-02 1.358588e-03 2.182068e-04 1.210437e-02 3.056680e-02 3.453187e-03 5.546264e-04 3.076624e-02 < Transition dipole moment: 37 -> 45 1.217903e-03 3.005665e-04 9.986196e-05 1.258412e-03 3.095601e-03 7.639640e-04 2.538238e-04 3.198564e-03 < Transition dipole moment: 37 -> 46 8.656699e-04 2.039359e-04 4.185910e-05 8.903518e-04 2.200314e-03 5.183535e-04 1.063952e-04 2.263049e-03 < Transition dipole moment: 37 -> 47 2.070367e-03 -1.503081e-04 -1.574998e-05 2.075876e-03 5.262350e-03 -3.820450e-04 -4.003246e-05 5.276352e-03 < Transition dipole moment: 37 -> 48 -1.604750e-03 7.352904e-04 3.597092e-05 1.765551e-03 -4.078869e-03 1.868922e-03 9.142897e-05 4.487583e-03 < Transition dipole moment: 37 -> 49 -2.454168e-03 2.775616e-03 9.731131e-04 3.830657e-03 -6.237874e-03 7.054913e-03 2.473407e-03 9.736561e-03 < Transition dipole moment: 38 -> 39 1.797893e-03 2.621649e-04 -1.727008e-05 1.816989e-03 4.569790e-03 6.663567e-04 -4.389618e-05 4.618327e-03 < Transition dipole moment: 38 -> 40 4.942834e-03 1.195991e-04 2.211518e-04 4.949224e-03 1.256343e-02 3.039907e-04 5.621119e-04 1.257968e-02 < Transition dipole moment: 38 -> 41 -1.176353e-03 -7.379455e-04 -2.460688e-04 1.410291e-03 -2.989993e-03 -1.875671e-03 -6.254446e-04 3.584603e-03 < Transition dipole moment: 38 -> 42 4.236520e-03 5.853467e-04 1.105436e-04 4.278195e-03 1.076816e-02 1.487803e-03 2.809738e-04 1.087409e-02 < Transition dipole moment: 38 -> 43 1.796361e-04 -1.679454e-04 -7.289666e-05 2.564931e-04 4.565894e-04 -4.268746e-04 -1.852849e-04 6.519404e-04 < Transition dipole moment: 38 -> 44 -6.588234e-04 -5.085532e-05 6.475697e-06 6.608150e-04 -1.674562e-03 -1.292614e-04 1.645958e-05 1.679625e-03 < Transition dipole moment: 38 -> 45 -8.317743e-04 3.451962e-04 2.820738e-04 9.437025e-04 -2.114160e-03 8.774014e-04 7.169602e-04 2.398653e-03 < Transition dipole moment: 38 -> 46 1.951444e-03 4.944640e-04 6.192443e-05 2.014066e-03 4.960076e-03 1.256802e-03 1.573962e-04 5.119246e-03 < Transition dipole moment: 38 -> 47 -7.450429e-04 -1.624766e-04 -3.729132e-05 7.634646e-04 -1.893710e-03 -4.129743e-04 -9.478510e-05 1.940534e-03 < Transition dipole moment: 38 -> 48 5.939571e-04 -8.900840e-05 2.542077e-05 6.011271e-04 1.509689e-03 -2.262368e-04 6.461317e-05 1.527913e-03 < Transition dipole moment: 38 -> 49 6.862921e-04 -4.462924e-05 -2.750944e-05 6.882916e-04 1.744381e-03 -1.134362e-04 -6.992205e-05 1.749463e-03 < Transition dipole moment: 39 -> 40 -5.551519e-03 -5.697938e-03 1.477913e-03 8.091359e-03 -1.411056e-02 -1.448272e-02 3.756482e-03 2.056619e-02 < Transition dipole moment: 39 -> 41 7.354058e-03 1.022809e-03 -4.992619e-04 7.441611e-03 1.869215e-02 2.599721e-03 -1.268998e-03 1.891469e-02 < Transition dipole moment: 39 -> 42 -1.125592e-03 -2.047951e-04 3.752115e-05 1.144686e-03 -2.860970e-03 -5.205372e-04 9.536927e-05 2.909502e-03 < Transition dipole moment: 39 -> 43 1.091308e-04 8.138881e-05 -4.400695e-06 1.362095e-04 2.773828e-04 2.068698e-04 -1.118545e-05 3.462101e-04 < Transition dipole moment: 39 -> 44 3.020925e-04 8.184796e-05 -1.580065e-05 3.133825e-04 7.678426e-04 2.080368e-04 -4.016126e-05 7.965391e-04 < Transition dipole moment: 39 -> 45 8.258164e-03 1.929307e-03 2.618701e-04 8.484578e-03 2.099016e-02 4.903810e-03 6.656076e-04 2.156565e-02 < Transition dipole moment: 39 -> 46 4.017374e-04 -3.700697e-04 -1.978236e-04 5.809292e-04 1.021115e-03 -9.406237e-04 -5.028175e-04 1.476575e-03 < Transition dipole moment: 39 -> 47 -9.482737e-04 -8.073213e-05 7.340028e-05 9.545304e-04 -2.410272e-03 -2.052006e-04 1.865649e-04 2.426175e-03 < Transition dipole moment: 39 -> 48 -1.101796e-04 -1.001837e-04 4.495313e-05 1.555542e-04 -2.800486e-04 -2.546417e-04 1.142595e-04 3.953794e-04 < Transition dipole moment: 39 -> 49 2.291488e-04 9.379154e-05 -8.540651e-07 2.476020e-04 5.824383e-04 2.383944e-04 -2.170817e-06 6.293417e-04 < Transition dipole moment: 40 -> 41 -1.020776e-01 1.838504e-02 -4.700181e-04 1.037211e-01 -2.594555e-01 4.673013e-02 -1.194667e-03 2.636329e-01 < Transition dipole moment: 40 -> 42 -3.890025e-03 8.564058e-04 -4.490797e-04 4.008416e-03 -9.887459e-03 2.176767e-03 -1.141447e-03 1.018838e-02 < Transition dipole moment: 40 -> 43 -1.561218e-03 -2.916303e-04 -2.902219e-05 1.588488e-03 -3.968222e-03 -7.412503e-04 -7.376706e-05 4.037534e-03 < Transition dipole moment: 40 -> 44 1.445293e-04 -1.512911e-04 4.402755e-05 2.138133e-04 3.673568e-04 -3.845436e-04 1.119069e-04 5.434592e-04 < Transition dipole moment: 40 -> 45 7.912939e-04 1.400287e-06 5.059019e-05 7.929107e-04 2.011269e-03 3.559176e-06 1.285875e-04 2.015378e-03 < Transition dipole moment: 40 -> 46 3.759600e-03 -4.198061e-04 1.599494e-04 3.786346e-03 9.555953e-03 -1.067041e-03 4.065510e-04 9.623933e-03 < Transition dipole moment: 40 -> 47 1.711940e-02 -1.953677e-03 5.667063e-04 1.723983e-02 4.351317e-02 -4.965753e-03 1.440424e-03 4.381929e-02 < Transition dipole moment: 40 -> 48 6.245209e-03 -1.026959e-03 2.684262e-05 6.329139e-03 1.587374e-02 -2.610269e-03 6.822714e-05 1.608707e-02 < Transition dipole moment: 40 -> 49 -1.470759e-04 -2.721896e-04 2.337084e-05 3.102656e-04 -3.738298e-04 -6.918372e-04 5.940275e-05 7.886166e-04 < Transition dipole moment: 41 -> 42 4.208363e-03 -1.084475e-03 -1.393736e-04 4.348084e-03 1.069659e-02 -2.756460e-03 -3.542525e-04 1.105173e-02 < Transition dipole moment: 41 -> 43 3.526675e-04 -5.978264e-04 -1.996893e-04 7.222511e-04 8.963916e-04 -1.519523e-03 -5.075596e-04 1.835779e-03 < Transition dipole moment: 41 -> 44 -2.389517e-04 3.041748e-04 2.861075e-05 3.878644e-04 -6.073548e-04 7.731354e-04 7.272129e-05 9.858532e-04 < Transition dipole moment: 41 -> 45 3.064856e-04 -2.190796e-04 -4.739692e-05 3.797048e-04 7.790088e-04 -5.568448e-04 -1.204710e-04 9.651135e-04 < Transition dipole moment: 41 -> 46 -1.548204e-04 -4.011479e-05 1.045539e-05 1.602743e-04 -3.935142e-04 -1.019617e-04 2.657495e-05 4.073768e-04 < Transition dipole moment: 41 -> 47 2.588959e-03 -3.291656e-04 4.212794e-05 2.610140e-03 6.580479e-03 -8.366556e-04 1.070786e-04 6.634317e-03 < Transition dipole moment: 41 -> 48 -9.235748e-03 2.490135e-03 3.378344e-04 9.571517e-03 -2.347493e-02 6.329292e-03 8.586896e-04 2.432837e-02 < Transition dipole moment: 41 -> 49 1.182863e-03 -5.024262e-04 -1.930722e-04 1.299567e-03 3.006539e-03 -1.277040e-03 -4.907408e-04 3.303171e-03 < Transition dipole moment: 42 -> 43 -5.480879e-03 -3.200952e-04 4.174151e-05 5.490376e-03 -1.393101e-02 -8.136009e-04 1.060964e-04 1.395515e-02 < Transition dipole moment: 42 -> 44 -3.393919e-03 -1.352029e-03 -7.102314e-04 3.721707e-03 -8.626484e-03 -3.436517e-03 -1.805228e-03 9.459637e-03 < Transition dipole moment: 42 -> 45 7.612032e-05 3.750461e-05 2.737805e-06 8.490227e-05 1.934786e-04 9.532724e-05 6.958808e-06 2.158001e-04 < Transition dipole moment: 42 -> 46 -4.110236e-04 -2.840288e-05 3.149999e-05 4.132062e-04 -1.044718e-03 -7.219293e-05 8.006499e-05 1.050266e-03 < Transition dipole moment: 42 -> 47 -8.585298e-04 -1.574501e-05 2.382243e-05 8.590045e-04 -2.182165e-03 -4.001984e-05 6.055058e-05 2.183372e-03 < Transition dipole moment: 42 -> 48 -6.385269e-04 3.581472e-04 -7.217406e-06 7.321463e-04 -1.622974e-03 9.103196e-04 -1.834482e-05 1.860931e-03 < Transition dipole moment: 42 -> 49 -3.255613e-03 -2.484986e-04 -1.398086e-05 3.265113e-03 -8.274946e-03 -6.316207e-04 -3.553580e-05 8.299092e-03 < Transition dipole moment: 43 -> 44 1.684086e-03 4.555048e-04 1.603652e-04 1.751955e-03 4.280519e-03 1.157778e-03 4.076079e-04 4.453026e-03 < Transition dipole moment: 43 -> 45 3.867451e-03 6.173320e-04 1.458987e-04 3.919128e-03 9.830082e-03 1.569102e-03 3.708377e-04 9.961431e-03 < Transition dipole moment: 43 -> 46 1.754945e-03 3.118571e-05 5.800258e-05 1.756181e-03 4.460627e-03 7.926619e-05 1.474279e-04 4.463766e-03 < Transition dipole moment: 43 -> 47 4.810599e-03 -8.761754e-04 2.967023e-06 4.889740e-03 1.222733e-02 -2.227016e-03 7.541421e-06 1.242848e-02 < Transition dipole moment: 43 -> 48 -3.295392e-03 5.658013e-04 -4.179621e-04 3.369634e-03 -8.376052e-03 1.438124e-03 -1.062354e-03 8.564756e-03 < Transition dipole moment: 43 -> 49 -1.869811e-02 -7.805058e-04 -5.673579e-04 1.872299e-02 -4.752586e-02 -1.983848e-03 -1.442080e-03 4.758910e-02 < Transition dipole moment: 44 -> 45 -1.838614e-04 -4.644791e-05 -1.474496e-05 1.902100e-04 -4.673292e-04 -1.180588e-04 -3.747795e-05 4.834657e-04 < Transition dipole moment: 44 -> 46 -3.159055e-04 -6.166327e-05 -8.742923e-06 3.219861e-04 -8.029518e-04 -1.567324e-04 -2.222230e-05 8.184072e-04 < Transition dipole moment: 44 -> 47 1.793374e-04 2.136762e-05 -4.994236e-06 1.806749e-04 4.558302e-04 5.431108e-05 -1.269409e-05 4.592298e-04 < Transition dipole moment: 44 -> 48 -3.387676e-04 -7.034582e-05 -1.348096e-05 3.462568e-04 -8.610615e-04 -1.788013e-04 -3.426519e-05 8.800971e-04 < Transition dipole moment: 44 -> 49 2.808313e-04 8.336099e-05 -5.817151e-05 2.986624e-04 7.138022e-04 2.118825e-04 -1.478573e-04 7.591242e-04 < Transition dipole moment: 45 -> 46 -4.227283e-01 -7.947779e-02 -1.795528e-03 4.301385e-01 -1.074468e+00 -2.020124e-01 -4.563777e-03 1.093303e+00 < Transition dipole moment: 45 -> 47 1.001655e-01 1.625176e-02 1.736025e-03 1.014902e-01 2.545953e-01 4.130786e-02 4.412537e-03 2.579623e-01 < Transition dipole moment: 45 -> 48 -1.827397e-02 2.926621e-03 -2.026233e-03 1.861743e-02 -4.644781e-02 7.438729e-03 -5.150172e-03 4.732080e-02 < Transition dipole moment: 45 -> 49 -3.718014e-03 -4.948155e-04 -1.285503e-04 3.752998e-03 -9.450251e-03 -1.257696e-03 -3.267422e-04 9.539173e-03 < Transition dipole moment: 46 -> 47 -1.121055e-01 -1.489896e-03 8.263245e-03 1.124195e-01 -2.849438e-01 -3.786940e-03 2.100308e-02 2.857419e-01 < Transition dipole moment: 46 -> 48 -8.300975e-02 3.661279e-03 1.313868e-03 8.310084e-02 -2.109898e-01 9.306045e-03 3.339520e-03 2.112213e-01 < Transition dipole moment: 46 -> 49 -2.156858e-03 2.134531e-05 -4.873781e-05 2.157514e-03 -5.482186e-03 5.425439e-05 -1.238792e-04 5.483854e-03 < Transition dipole moment: 47 -> 48 -3.034428e-01 5.755556e-02 -1.752981e-03 3.088580e-01 -7.712748e-01 1.462917e-01 -4.455634e-03 7.850388e-01 < Transition dipole moment: 47 -> 49 -4.762302e-03 1.004474e-03 2.290288e-05 4.867136e-03 -1.210457e-02 2.553118e-03 5.821332e-05 1.237103e-02 < Transition dipole moment: 48 -> 49 7.943761e-04 -4.467878e-04 3.873468e-04 9.902981e-04 2.019103e-03 -1.135622e-03 9.845375e-04 2.517087e-03 > Transition dipole moment: 0 -> 1 1.040979e+00 9.625513e-03 2.007832e-03 1.041025e+00 2.645904e+00 2.446562e-02 5.103401e-03 2.646022e+00 > Transition dipole moment: 0 -> 2 -5.689635e-02 1.829648e-02 -4.797894e-01 4.834975e-01 -1.446161e-01 4.650501e-02 -1.219503e+00 1.228928e+00 > Transition dipole moment: 0 -> 3 -1.488585e-01 5.266147e-01 1.656965e-02 5.475002e-01 -3.783605e-01 1.338521e+00 4.211586e-02 1.391607e+00 > Transition dipole moment: 0 -> 4 1.367359e-02 4.847490e-02 -1.144918e-01 1.250806e-01 3.475481e-02 1.232109e-01 -2.910091e-01 3.179232e-01 > Transition dipole moment: 0 -> 5 -1.998396e-01 -7.317892e-02 1.525082e-01 2.618201e-01 -5.079418e-01 -1.860023e-01 3.876373e-01 6.654806e-01 > Transition dipole moment: 0 -> 6 -2.691198e-02 -4.487459e-02 -2.430943e-01 2.486620e-01 -6.840345e-02 -1.140599e-01 -6.178841e-01 6.320359e-01 > Transition dipole moment: 0 -> 7 5.945160e-01 1.755989e-02 -3.793311e-02 5.959836e-01 1.511109e+00 4.463280e-02 -9.641637e-02 1.514840e+00 > Transition dipole moment: 0 -> 8 -2.274646e-01 -1.497909e-01 2.185302e-01 3.491890e-01 -5.781576e-01 -3.807306e-01 5.554486e-01 8.875500e-01 > Transition dipole moment: 0 -> 9 -1.777626e-01 -3.888506e-02 6.908804e-02 1.946401e-01 -4.518277e-01 -9.883597e-02 1.756043e-01 4.947259e-01 > Transition dipole moment: 0 -> 10 -1.139480e-01 1.239159e-01 -1.948621e-02 1.694669e-01 -2.896269e-01 3.149630e-01 -4.952903e-02 4.307419e-01 > Transition dipole moment: 0 -> 11 -2.860137e-01 1.158765e-01 7.975565e-02 3.187352e-01 -7.269745e-01 2.945286e-01 2.027187e-01 8.101443e-01 > Transition dipole moment: 0 -> 12 -1.360253e-01 -2.815245e-01 6.666524e-01 7.363317e-01 -3.457419e-01 -7.155640e-01 1.694462e+00 1.871569e+00 > Transition dipole moment: 0 -> 13 1.585288e-01 3.931866e-01 1.607249e-01 4.533868e-01 4.029401e-01 9.993807e-01 4.085221e-01 1.152394e+00 > Transition dipole moment: 0 -> 14 -5.542996e-02 1.641843e-01 -1.364552e-01 2.205652e-01 -1.408889e-01 4.173149e-01 -3.468346e-01 5.606208e-01 > Transition dipole moment: 0 -> 15 -1.594596e-01 -2.874974e-01 -1.908916e-02 3.293122e-01 -4.053060e-01 -7.307456e-01 -4.851982e-02 8.370282e-01 > Transition dipole moment: 0 -> 16 7.986367e-02 2.378543e-01 4.612385e-01 5.250656e-01 2.029932e-01 6.045656e-01 1.172352e+00 1.334584e+00 > Transition dipole moment: 0 -> 17 4.832975e-03 -7.123392e-02 1.129508e-01 1.336245e-01 1.228420e-02 -1.810586e-01 2.870923e-01 3.396397e-01 > Transition dipole moment: 0 -> 18 -3.471073e-04 -5.724177e-02 5.197268e-02 7.731688e-02 -8.822590e-04 -1.454941e-01 1.321014e-01 1.965200e-01 > Transition dipole moment: 0 -> 19 -5.080425e-03 -2.322825e-01 -2.359059e-01 3.311081e-01 -1.291315e-02 -5.904034e-01 -5.996131e-01 8.415930e-01 > Transition dipole moment: 0 -> 20 1.018466e-01 -2.357969e-01 7.528453e-01 7.954552e-01 2.588684e-01 -5.993359e-01 1.913542e+00 2.021846e+00 > Transition dipole moment: 0 -> 21 -6.058882e-02 9.164773e-01 2.021616e-01 9.404632e-01 -1.540014e-01 2.329454e+00 5.138435e-01 2.390419e+00 > Transition dipole moment: 0 -> 22 -2.401488e-01 -1.787484e-01 -5.690806e-02 3.047310e-01 -6.103976e-01 -4.543333e-01 -1.446459e-01 7.745492e-01 > Transition dipole moment: 0 -> 23 -3.550712e-01 -3.486621e-01 6.515688e-01 8.198674e-01 -9.025011e-01 -8.862107e-01 1.656123e+00 2.083896e+00 > Transition dipole moment: 0 -> 24 -2.035205e-01 1.009524e-01 1.556631e-01 2.753961e-01 -5.172976e-01 2.565956e-01 3.956563e-01 6.999872e-01 > Transition dipole moment: 0 -> 25 3.266111e-02 3.128281e-01 1.516188e-01 3.491653e-01 8.301629e-02 7.951298e-01 3.853766e-01 8.874898e-01 > Transition dipole moment: 0 -> 26 5.090525e-01 1.925160e-01 -2.651041e-01 6.053735e-01 1.293883e+00 4.893271e-01 -6.738277e-01 1.538706e+00 > Transition dipole moment: 0 -> 27 -9.113110e-02 2.163181e-01 -4.522766e-01 5.095611e-01 -2.316322e-01 5.498258e-01 -1.149573e+00 1.295175e+00 > Transition dipole moment: 0 -> 28 1.860639e+00 -4.332236e-02 -4.324483e-03 1.861148e+00 4.729273e+00 -1.101145e-01 -1.099174e-02 4.730567e+00 > Transition dipole moment: 0 -> 29 2.188519e+00 1.857448e-02 4.037387e-01 2.225526e+00 5.562662e+00 4.721163e-02 1.026202e+00 5.656724e+00 > Transition dipole moment: 0 -> 30 -1.101602e-01 1.844712e-01 1.934750e-01 2.891323e-01 -2.799993e-01 4.688792e-01 4.917645e-01 7.349011e-01 > Transition dipole moment: 0 -> 31 2.557751e-01 -7.926735e-01 -3.112102e-01 8.891591e-01 6.501156e-01 -2.014775e+00 -7.910175e-01 2.260017e+00 > Transition dipole moment: 0 -> 32 3.696125e-02 -3.920406e-01 -2.498774e-01 4.663697e-01 9.394614e-02 -9.964680e-01 -6.351250e-01 1.185394e+00 > Transition dipole moment: 0 -> 33 8.190703e-02 1.660895e-01 -3.212640e-01 3.708167e-01 2.081869e-01 4.221574e-01 -8.165719e-01 9.425223e-01 > Transition dipole moment: 0 -> 34 -2.824384e-01 9.550275e-03 3.023731e-01 4.138746e-01 -7.178870e-01 2.427438e-02 7.685559e-01 1.051964e+00 > Transition dipole moment: 0 -> 35 -2.603884e-01 -1.906097e-01 -4.677424e-02 3.260705e-01 -6.618414e-01 -4.844816e-01 -1.188883e-01 8.287888e-01 > Transition dipole moment: 0 -> 36 1.095196e-01 1.101126e-01 -1.687530e-01 2.293402e-01 2.783711e-01 2.798785e-01 -4.289274e-01 5.829247e-01 > Transition dipole moment: 0 -> 37 2.399960e-02 1.123631e-01 -1.140335e-01 1.618799e-01 6.100090e-02 2.855986e-01 -2.898443e-01 4.114577e-01 > Transition dipole moment: 0 -> 38 1.315787e-01 7.062078e-02 3.949208e-01 4.222117e-01 3.344398e-01 1.795002e-01 1.003789e+00 1.073155e+00 > Transition dipole moment: 0 -> 39 2.530399e-01 3.153197e-01 -3.020831e-02 4.054235e-01 6.431634e-01 8.014628e-01 -7.678187e-02 1.030484e+00 > Transition dipole moment: 0 -> 40 7.705596e-01 -2.038434e-01 4.358260e-02 7.982566e-01 1.958567e+00 -5.181183e-01 1.107759e-01 2.028966e+00 > Transition dipole moment: 0 -> 41 5.818725e-02 -5.748143e-02 -1.092566e-01 1.364803e-01 1.478973e-01 -1.461033e-01 -2.777026e-01 3.468984e-01 > Transition dipole moment: 0 -> 42 -1.186075e-01 -1.506661e-01 -2.715635e-02 1.936633e-01 -3.014702e-01 -3.829552e-01 -6.902456e-02 4.922431e-01 > Transition dipole moment: 0 -> 43 1.217151e+00 4.463714e-02 -6.845835e-02 1.219892e+00 3.093690e+00 1.134563e-01 -1.740038e-01 3.100656e+00 > Transition dipole moment: 0 -> 44 -3.814967e-01 5.723649e-02 -5.365482e-02 3.894799e-01 -9.696682e-01 1.454807e-01 -1.363770e-01 9.899595e-01 > Transition dipole moment: 0 -> 45 -2.051003e-01 -8.251806e-02 -5.955514e-02 2.289589e-01 -5.213130e-01 -2.097400e-01 -1.513741e-01 5.819556e-01 > Transition dipole moment: 0 -> 46 -7.474167e-03 -9.710728e-02 -1.757924e-02 9.896826e-02 -1.899744e-02 -2.468221e-01 -4.468199e-02 2.515523e-01 > Transition dipole moment: 0 -> 47 -1.649409e-01 6.025439e-02 -4.736210e-02 1.818771e-01 -4.192381e-01 1.531514e-01 -1.203825e-01 4.622855e-01 > Transition dipole moment: 0 -> 48 2.202857e-02 -5.227700e-02 -5.302951e-02 7.765482e-02 5.599105e-02 -1.328749e-01 -1.347876e-01 1.973789e-01 > Transition dipole moment: 0 -> 49 7.030757e-02 -1.146270e-02 -4.306432e-02 8.324112e-02 1.787041e-01 -2.913529e-02 -1.094586e-01 2.115779e-01 > Transition dipole moment: 1 -> 2 -2.074817e-02 1.390130e-03 1.451815e-03 2.084530e-02 -5.273659e-02 3.533360e-03 3.690146e-03 5.298348e-02 > Transition dipole moment: 1 -> 3 -1.484462e-02 3.748220e-03 1.270077e-03 1.536311e-02 -3.773127e-02 9.527027e-03 3.228214e-03 3.904913e-02 > Transition dipole moment: 1 -> 4 2.564071e-01 2.025044e-02 -3.012195e-02 2.589633e-01 6.517219e-01 5.147149e-02 -7.656237e-02 6.582192e-01 > Transition dipole moment: 1 -> 5 5.206171e-02 6.925387e-03 8.233195e-03 5.316171e-02 1.323277e-01 1.760258e-02 2.092670e-02 1.351236e-01 > Transition dipole moment: 1 -> 6 6.659975e-03 -1.245055e-03 3.590020e-03 7.667704e-03 1.692797e-02 -3.164614e-03 9.124923e-03 1.948936e-02 > Transition dipole moment: 1 -> 7 1.089189e-01 1.364208e-02 -6.278756e-03 1.099494e-01 2.768444e-01 3.467472e-02 -1.595901e-02 2.794635e-01 > Transition dipole moment: 1 -> 8 -3.098583e-02 -5.428031e-03 3.551258e-04 3.145968e-02 -7.875815e-02 -1.379668e-02 9.026400e-04 7.996255e-02 > Transition dipole moment: 1 -> 9 -5.795525e-02 8.711555e-03 7.908777e-04 5.861167e-02 -1.473076e-01 2.214257e-02 2.010211e-03 1.489760e-01 > Transition dipole moment: 1 -> 10 -5.895014e-02 3.749012e-03 -6.739859e-04 5.907307e-02 -1.498363e-01 9.529040e-03 -1.713102e-03 1.501488e-01 > Transition dipole moment: 1 -> 11 -5.560122e-02 6.976391e-03 6.732750e-03 5.644019e-02 -1.413242e-01 1.773222e-02 1.711295e-02 1.434567e-01 > Transition dipole moment: 1 -> 12 3.161283e-02 -1.795640e-03 -2.488388e-03 3.176141e-02 8.035182e-02 -4.564063e-03 -6.324852e-03 8.072948e-02 > Transition dipole moment: 1 -> 13 1.580628e-02 4.759774e-04 1.649948e-03 1.589929e-02 4.017556e-02 1.209814e-03 4.193750e-03 4.041197e-02 > Transition dipole moment: 1 -> 14 -5.455053e-03 -9.543787e-04 -5.148129e-03 7.561195e-03 -1.386536e-02 -2.425789e-03 -1.308524e-02 1.921864e-02 > Transition dipole moment: 1 -> 15 1.663705e-02 -2.000149e-04 6.642773e-03 1.791530e-02 4.228718e-02 -5.083872e-04 1.688425e-02 4.553616e-02 > Transition dipole moment: 1 -> 16 -3.567198e-03 -2.228982e-03 -1.096380e-03 4.346874e-03 -9.066914e-03 -5.665509e-03 -2.786720e-03 1.104865e-02 > Transition dipole moment: 1 -> 17 -1.134851e-03 -3.031567e-04 -2.236553e-03 2.526254e-03 -2.884505e-03 -7.705476e-04 -5.684752e-03 6.421099e-03 > Transition dipole moment: 1 -> 18 -4.767364e-03 5.609804e-04 -6.952272e-06 4.800261e-03 -1.211743e-02 1.425870e-03 -1.767092e-05 1.220105e-02 > Transition dipole moment: 1 -> 19 -2.683470e-05 4.383819e-03 2.740955e-03 5.170244e-03 -6.820702e-05 1.114256e-02 6.966815e-03 1.314145e-02 > Transition dipole moment: 1 -> 20 -1.088113e-02 5.434426e-03 -1.305932e-03 1.223263e-02 -2.765707e-02 1.381294e-02 -3.319349e-03 3.109226e-02 > Transition dipole moment: 1 -> 21 5.557080e-03 -4.375774e-03 -3.398992e-03 7.847399e-03 1.412469e-02 -1.112211e-02 -8.639377e-03 1.994610e-02 > Transition dipole moment: 1 -> 22 2.363736e-02 -6.961347e-03 6.924259e-03 2.559552e-02 6.008019e-02 -1.769398e-02 1.759972e-02 6.505733e-02 > Transition dipole moment: 1 -> 23 4.874684e-02 6.710508e-04 -3.883828e-04 4.875301e-02 1.239021e-01 1.705641e-03 -9.871707e-04 1.239178e-01 > Transition dipole moment: 1 -> 24 6.643165e-02 -5.019925e-03 3.460016e-03 6.671083e-02 1.688524e-01 -1.275938e-02 8.794485e-03 1.695621e-01 > Transition dipole moment: 1 -> 25 2.979419e-03 -1.654195e-03 8.040340e-04 3.501396e-03 7.572930e-03 -4.204545e-03 2.043651e-03 8.899662e-03 > Transition dipole moment: 1 -> 26 -7.273143e-02 -4.343335e-03 -8.391309e-03 7.334262e-02 -1.848649e-01 -1.103966e-02 -2.132858e-02 1.864184e-01 > Transition dipole moment: 1 -> 27 3.039216e-03 6.219593e-04 -1.792647e-04 3.107379e-03 7.724919e-03 1.580863e-03 -4.556455e-04 7.898171e-03 > Transition dipole moment: 1 -> 28 -1.129024e-02 3.167564e-03 -5.791820e-03 1.307853e-02 -2.869692e-02 8.051146e-03 -1.472134e-02 3.324232e-02 > Transition dipole moment: 1 -> 29 5.437942e-03 5.659872e-03 -3.752835e-03 8.699951e-03 1.382187e-02 1.438596e-02 -9.538757e-03 2.211307e-02 > Transition dipole moment: 1 -> 30 8.399260e-03 -6.909117e-04 -2.905309e-04 8.432635e-03 2.134879e-02 -1.756123e-03 -7.384560e-04 2.143362e-02 > Transition dipole moment: 1 -> 31 3.062642e-02 1.613006e-03 2.589150e-04 3.066996e-02 7.784462e-02 4.099853e-03 6.580963e-04 7.795529e-02 > Transition dipole moment: 1 -> 32 -1.365637e-02 -1.908627e-03 -8.501657e-04 1.381529e-02 -3.471104e-02 -4.851248e-03 -2.160906e-03 3.511496e-02 > Transition dipole moment: 1 -> 33 -4.353250e-02 8.038985e-04 -2.074465e-03 4.358932e-02 -1.106486e-01 2.043307e-03 -5.272766e-03 1.107930e-01 > Transition dipole moment: 1 -> 34 -3.254802e-02 6.191269e-03 4.516457e-03 3.343806e-02 -8.272884e-02 1.573664e-02 1.147969e-02 8.499109e-02 > Transition dipole moment: 1 -> 35 -9.930707e-03 1.721529e-04 2.912819e-04 9.936469e-03 -2.524134e-02 4.375692e-04 7.403648e-04 2.525599e-02 > Transition dipole moment: 1 -> 36 5.682742e-02 6.388676e-04 -4.813754e-03 5.703451e-02 1.444409e-01 1.623840e-03 -1.223535e-02 1.449673e-01 > Transition dipole moment: 1 -> 37 -2.805127e-02 -9.050406e-04 3.235076e-03 2.825170e-02 -7.129924e-02 -2.300384e-03 8.222746e-03 7.180868e-02 > Transition dipole moment: 1 -> 38 -1.823340e-02 -9.400148e-04 1.060947e-03 1.828842e-02 -4.634469e-02 -2.389280e-03 2.696658e-03 4.648452e-02 > Transition dipole moment: 1 -> 39 2.137583e-02 2.653276e-03 -3.943019e-03 2.189779e-02 5.433194e-02 6.743955e-03 -1.002216e-02 5.565864e-02 > Transition dipole moment: 1 -> 40 1.260622e-02 1.886623e-03 -2.600542e-03 1.300919e-02 3.204183e-02 4.795319e-03 -6.609920e-03 3.306607e-02 > Transition dipole moment: 1 -> 41 -5.921277e-04 -1.104469e-04 -1.865235e-04 6.305590e-04 -1.505039e-03 -2.807281e-04 -4.740955e-04 1.602722e-03 > Transition dipole moment: 1 -> 42 8.947973e-04 -1.968094e-04 2.902027e-04 9.610482e-04 2.274348e-03 -5.002396e-04 7.376217e-04 2.442741e-03 > Transition dipole moment: 1 -> 43 2.142091e-02 1.363449e-03 -2.217204e-03 2.157847e-02 5.444652e-02 3.465541e-03 -5.635572e-03 5.484700e-02 > Transition dipole moment: 1 -> 44 -2.911097e-02 -2.205313e-03 3.199336e-03 2.936916e-02 -7.399272e-02 -5.605348e-03 8.131903e-03 7.464898e-02 > Transition dipole moment: 1 -> 45 -2.647316e-03 -4.019783e-04 7.662471e-05 2.678757e-03 -6.728807e-03 -1.021727e-03 1.947606e-04 6.808723e-03 > Transition dipole moment: 1 -> 46 2.139740e-02 2.059685e-03 -1.304410e-03 2.153584e-02 5.438677e-02 5.235199e-03 -3.315481e-03 5.473866e-02 > Transition dipole moment: 1 -> 47 3.552950e-02 9.737873e-04 -2.196262e-03 3.561063e-02 9.030700e-02 2.475121e-03 -5.582342e-03 9.051322e-02 > Transition dipole moment: 1 -> 48 -5.547630e-03 -1.371198e-04 3.376509e-04 5.559588e-03 -1.410067e-02 -3.485239e-04 8.582233e-04 1.413106e-02 > Transition dipole moment: 1 -> 49 1.284003e-03 1.575948e-04 7.234669e-05 1.295660e-03 3.263611e-03 4.005661e-04 1.838870e-04 3.293240e-03 > Transition dipole moment: 2 -> 3 -1.920510e-02 4.417352e-02 1.069282e-01 1.172765e-01 -4.881452e-02 1.122779e-01 2.717844e-01 2.980871e-01 > Transition dipole moment: 2 -> 4 4.590463e-02 7.304655e-03 -1.031245e-02 4.761239e-02 1.166779e-01 1.856658e-02 -2.621165e-02 1.210186e-01 > Transition dipole moment: 2 -> 5 -2.784427e-02 -3.062578e-03 2.439854e-03 2.811824e-02 -7.077308e-02 -7.784297e-03 6.201492e-03 7.146945e-02 > Transition dipole moment: 2 -> 6 6.852274e-02 1.078396e-02 -8.414858e-04 6.937123e-02 1.741675e-01 2.741010e-02 -2.138844e-03 1.763241e-01 > Transition dipole moment: 2 -> 7 -1.571815e-02 -2.351573e-04 -1.456860e-04 1.572058e-02 -3.995156e-02 -5.977103e-04 -3.702969e-04 3.995775e-02 > Transition dipole moment: 2 -> 8 -9.582003e-02 -1.605760e-02 1.659997e-02 9.856411e-02 -2.435503e-01 -4.081435e-02 4.219291e-02 2.505250e-01 > Transition dipole moment: 2 -> 9 2.646139e-02 4.872586e-03 -3.256567e-03 2.710263e-02 6.725816e-02 1.238488e-02 -8.277370e-03 6.888802e-02 > Transition dipole moment: 2 -> 10 -3.007539e-02 -3.612917e-03 1.138516e-02 3.236053e-02 -7.644403e-02 -9.183121e-03 2.893819e-02 8.225228e-02 > Transition dipole moment: 2 -> 11 -1.176626e-03 -4.189067e-03 4.378284e-03 6.172690e-03 -2.990687e-03 -1.064755e-02 1.112849e-02 1.568942e-02 > Transition dipole moment: 2 -> 12 1.169178e-01 4.062611e-03 -7.623867e-03 1.172366e-01 2.971756e-01 1.032613e-02 -1.937794e-02 2.979857e-01 > Transition dipole moment: 2 -> 13 3.221765e-03 2.365623e-03 1.416169e-02 1.471493e-02 8.188911e-03 6.012815e-03 3.599542e-02 3.740164e-02 > Transition dipole moment: 2 -> 14 -4.836382e-03 -8.155845e-04 6.132643e-03 7.852712e-03 -1.229286e-02 -2.073009e-03 1.558763e-02 1.995961e-02 > Transition dipole moment: 2 -> 15 -1.747373e-02 -6.234014e-03 -9.826233e-03 2.099402e-02 -4.441379e-02 -1.584529e-02 -2.497580e-02 5.336149e-02 > Transition dipole moment: 2 -> 16 3.473818e-03 -5.811870e-03 -1.069907e-03 6.854921e-03 8.829566e-03 -1.477230e-02 -2.719432e-03 1.742348e-02 > Transition dipole moment: 2 -> 17 2.612481e-02 -2.873766e-03 2.356975e-03 2.638787e-02 6.640265e-02 -7.304386e-03 5.990835e-03 6.707128e-02 > Transition dipole moment: 2 -> 18 -3.063784e-02 1.382729e-03 1.951329e-03 3.073104e-02 -7.787364e-02 3.514547e-03 4.959784e-03 7.811054e-02 > Transition dipole moment: 2 -> 19 3.028803e-03 -2.287199e-03 -6.527971e-03 7.551114e-03 7.698451e-03 -5.813481e-03 -1.659245e-02 1.919302e-02 > Transition dipole moment: 2 -> 20 -1.751787e-02 -3.248693e-03 3.314654e-03 1.812227e-02 -4.452599e-02 -8.257356e-03 8.425012e-03 4.606222e-02 > Transition dipole moment: 2 -> 21 -1.573218e-02 8.931147e-04 6.233552e-03 1.694569e-02 -3.998723e-02 2.270072e-03 1.584411e-02 4.307165e-02 > Transition dipole moment: 2 -> 22 -4.769629e-02 -6.792597e-03 5.135470e-04 4.818028e-02 -1.212319e-01 -1.726506e-02 1.305306e-03 1.224621e-01 > Transition dipole moment: 2 -> 23 1.160459e-01 1.552557e-02 -1.667918e-02 1.182620e-01 2.949594e-01 3.946206e-02 -4.239426e-02 3.005921e-01 > Transition dipole moment: 2 -> 24 1.127053e-02 1.877360e-03 2.798402e-03 1.176351e-02 2.864682e-02 4.771774e-03 7.112829e-03 2.989988e-02 > Transition dipole moment: 2 -> 25 1.986124e-02 2.308671e-04 -1.451036e-02 2.459823e-02 5.048225e-02 5.868058e-04 -3.688167e-02 6.252247e-02 > Transition dipole moment: 2 -> 26 1.375864e-02 2.449494e-03 5.484375e-03 1.501261e-02 3.497097e-02 6.225994e-03 1.393989e-02 3.815825e-02 > Transition dipole moment: 2 -> 27 -1.184671e-02 -2.918204e-03 1.159530e-03 1.225582e-02 -3.011135e-02 -7.417336e-03 2.947232e-03 3.115119e-02 > Transition dipole moment: 2 -> 28 1.404645e-02 -5.175863e-04 -8.278162e-04 1.408034e-02 3.570252e-02 -1.315573e-03 -2.104099e-03 3.578866e-02 > Transition dipole moment: 2 -> 29 1.009254e-02 2.127263e-04 -7.856913e-04 1.012531e-02 2.565268e-02 5.406963e-04 -1.997029e-03 2.573597e-02 > Transition dipole moment: 2 -> 30 1.179895e-02 3.590150e-04 -4.080728e-03 1.248985e-02 2.998993e-02 9.125254e-04 -1.037218e-02 3.174604e-02 > Transition dipole moment: 2 -> 31 -2.177623e-03 3.750617e-04 5.205865e-04 2.270182e-03 -5.534967e-03 9.533118e-04 1.323199e-03 5.770227e-03 > Transition dipole moment: 2 -> 32 2.066377e-03 6.485972e-04 3.419750e-03 4.047874e-03 5.252207e-03 1.648570e-03 8.692139e-03 1.028867e-02 > Transition dipole moment: 2 -> 33 5.818054e-03 1.314858e-03 -3.652502e-04 5.975953e-03 1.478802e-02 3.342036e-03 -9.283735e-04 1.518936e-02 > Transition dipole moment: 2 -> 34 -5.827707e-03 -6.190055e-04 4.835327e-03 7.597745e-03 -1.481256e-02 -1.573355e-03 1.229018e-02 1.931155e-02 > Transition dipole moment: 2 -> 35 -3.928948e-03 -6.773420e-04 -1.664410e-03 4.320381e-03 -9.986393e-03 -1.721632e-03 -4.230510e-03 1.098131e-02 > Transition dipole moment: 2 -> 36 -6.613348e-04 2.045773e-04 -2.846257e-03 2.929231e-03 -1.680946e-03 5.199837e-04 -7.234465e-03 7.445364e-03 > Transition dipole moment: 2 -> 37 -1.611866e-02 -5.725642e-04 1.868532e-03 1.623670e-02 -4.096955e-02 -1.455313e-03 4.749335e-03 4.126958e-02 > Transition dipole moment: 2 -> 38 6.264478e-04 1.083932e-03 -5.444806e-04 1.365212e-03 1.592272e-03 2.755081e-03 -1.383932e-03 3.470024e-03 > Transition dipole moment: 2 -> 39 2.830050e-03 -8.814871e-04 -5.233753e-04 3.010004e-03 7.193272e-03 -2.240517e-03 -1.330288e-03 7.650670e-03 > Transition dipole moment: 2 -> 40 -2.350481e-04 -3.241344e-04 -4.190969e-04 5.796144e-04 -5.974329e-04 -8.238675e-04 -1.065238e-03 1.473233e-03 > Transition dipole moment: 2 -> 41 -7.093045e-03 2.036314e-03 -5.317056e-03 9.095546e-03 -1.802873e-02 5.175795e-03 -1.351461e-02 2.311858e-02 > Transition dipole moment: 2 -> 42 2.459221e-04 -1.541818e-03 1.821225e-04 1.571893e-03 6.250718e-04 -3.918911e-03 4.629093e-04 3.995355e-03 > Transition dipole moment: 2 -> 43 4.033218e-03 2.135586e-04 -5.262416e-04 4.073007e-03 1.025142e-02 5.428120e-04 -1.337573e-03 1.035255e-02 > Transition dipole moment: 2 -> 44 8.898072e-03 9.515020e-04 -1.199128e-03 9.028785e-03 2.261665e-02 2.418477e-03 -3.047881e-03 2.294889e-02 > Transition dipole moment: 2 -> 45 -1.754494e-02 -2.079065e-03 6.075433e-04 1.767814e-02 -4.459480e-02 -5.284456e-03 1.544221e-03 4.493335e-02 > Transition dipole moment: 2 -> 46 -7.916913e-04 1.336114e-04 2.515243e-05 8.032806e-04 -2.012279e-03 3.396064e-04 6.393111e-05 2.041736e-03 > Transition dipole moment: 2 -> 47 3.257964e-03 4.834639e-05 -1.309658e-03 3.511676e-03 8.280919e-03 1.228843e-04 -3.328819e-03 8.925792e-03 > Transition dipole moment: 2 -> 48 9.662006e-03 7.187183e-04 -3.117708e-03 1.017797e-02 2.455837e-02 1.826800e-03 -7.924425e-03 2.586982e-02 > Transition dipole moment: 2 -> 49 2.194392e-04 -4.298215e-04 -6.933659e-04 8.447819e-04 5.577589e-04 -1.092498e-03 -1.762361e-03 2.147222e-03 > Transition dipole moment: 3 -> 4 1.281179e-02 3.722317e-03 1.092130e-03 1.338620e-02 3.256432e-02 9.461189e-03 2.775917e-03 3.402432e-02 > Transition dipole moment: 3 -> 5 1.010846e-02 2.934318e-03 1.608867e-03 1.064799e-02 2.569315e-02 7.458295e-03 4.089332e-03 2.706450e-02 > Transition dipole moment: 3 -> 6 1.338291e-02 9.501382e-03 5.533724e-03 1.732053e-02 3.401598e-02 2.415011e-02 1.406533e-02 4.402441e-02 > Transition dipole moment: 3 -> 7 -4.559912e-03 -4.232465e-04 1.448688e-07 4.579512e-03 -1.159014e-02 -1.075785e-03 3.682198e-07 1.163996e-02 > Transition dipole moment: 3 -> 8 -4.493197e-02 -1.194464e-02 -9.423047e-03 4.743785e-02 -1.142057e-01 -3.036026e-02 -2.395100e-02 1.205750e-01 > Transition dipole moment: 3 -> 9 -1.513452e-02 -1.530131e-03 7.558588e-03 1.698609e-02 -3.846812e-02 -3.889206e-03 1.921202e-02 4.317434e-02 > Transition dipole moment: 3 -> 10 6.480247e-02 5.238708e-03 -1.883423e-02 6.768701e-02 1.647115e-01 1.331547e-02 -4.787184e-02 1.720433e-01 > Transition dipole moment: 3 -> 11 -1.832104e-02 -1.095214e-02 2.173470e-03 2.145540e-02 -4.656746e-02 -2.783757e-02 5.524410e-03 5.453419e-02 > Transition dipole moment: 3 -> 12 4.251009e-02 1.981909e-03 -5.117641e-03 4.286287e-02 1.080499e-01 5.037511e-03 -1.300775e-02 1.089466e-01 > Transition dipole moment: 3 -> 13 -3.588719e-02 6.202640e-03 -6.708840e-03 3.703204e-02 -9.121616e-02 1.576554e-02 -1.705217e-02 9.412607e-02 > Transition dipole moment: 3 -> 14 2.338835e-02 -7.441924e-04 4.451213e-03 2.381978e-02 5.944726e-02 -1.891549e-03 1.131386e-02 6.054385e-02 > Transition dipole moment: 3 -> 15 4.371372e-02 4.226284e-03 7.776501e-03 4.460073e-02 1.111092e-01 1.074215e-02 1.976590e-02 1.133638e-01 > Transition dipole moment: 3 -> 16 -1.994818e-02 -2.784083e-03 -6.443798e-03 2.114719e-02 -5.070323e-02 -7.076434e-03 -1.637851e-02 5.375080e-02 > Transition dipole moment: 3 -> 17 -4.205860e-02 -1.795758e-03 -4.363943e-03 4.232251e-02 -1.069023e-01 -4.564363e-03 -1.109204e-02 1.075731e-01 > Transition dipole moment: 3 -> 18 -1.733516e-02 -1.525313e-03 -3.087475e-04 1.740488e-02 -4.406159e-02 -3.876960e-03 -7.847579e-04 4.423879e-02 > Transition dipole moment: 3 -> 19 4.717394e-03 3.022479e-03 2.267746e-03 6.044159e-03 1.199042e-02 7.682376e-03 5.764036e-03 1.536272e-02 > Transition dipole moment: 3 -> 20 -1.326608e-02 1.119589e-03 -4.187755e-03 1.395635e-02 -3.371903e-02 2.845712e-03 -1.064421e-02 3.547352e-02 > Transition dipole moment: 3 -> 21 2.818499e-02 -2.976716e-03 -3.359892e-03 2.854021e-02 7.163911e-02 -7.566058e-03 -8.539996e-03 7.254198e-02 > Transition dipole moment: 3 -> 22 -8.409738e-03 -9.713156e-03 -2.820804e-03 1.315394e-02 -2.137543e-02 -2.468839e-02 -7.169769e-03 3.343398e-02 > Transition dipole moment: 3 -> 23 4.176929e-02 7.191663e-03 3.323312e-03 4.251397e-02 1.061670e-01 1.827939e-02 8.447019e-03 1.080598e-01 > Transition dipole moment: 3 -> 24 1.705143e-02 3.160720e-03 -4.152443e-03 1.783212e-02 4.334043e-02 8.033750e-03 -1.055446e-02 4.532473e-02 > Transition dipole moment: 3 -> 25 -6.535229e-02 -1.111186e-02 2.031338e-02 6.933274e-02 -1.661090e-01 -2.824352e-02 5.163148e-02 1.762263e-01 > Transition dipole moment: 3 -> 26 2.302079e-03 2.004827e-03 4.550850e-03 5.479884e-03 5.851301e-03 5.095762e-03 1.156711e-02 1.392848e-02 > Transition dipole moment: 3 -> 27 -4.985128e-03 -1.999460e-03 -1.585855e-03 5.600381e-03 -1.267093e-02 -5.082120e-03 -4.030843e-03 1.423475e-02 > Transition dipole moment: 3 -> 28 2.802168e-03 -1.222747e-03 2.178518e-03 3.754091e-03 7.122402e-03 -3.107914e-03 5.537241e-03 9.541948e-03 > Transition dipole moment: 3 -> 29 9.013615e-03 -1.548210e-03 -1.184209e-04 9.146378e-03 2.291033e-02 -3.935159e-03 -3.009959e-04 2.324778e-02 > Transition dipole moment: 3 -> 30 -1.819472e-02 -3.834189e-03 2.253911e-03 1.873042e-02 -4.624636e-02 -9.745538e-03 5.728871e-03 4.760800e-02 > Transition dipole moment: 3 -> 31 9.044688e-03 9.753438e-04 -1.641359e-03 9.244011e-03 2.298931e-02 2.479077e-03 -4.171919e-03 2.349594e-02 > Transition dipole moment: 3 -> 32 3.294033e-03 2.529152e-03 -3.584597e-03 5.486037e-03 8.372598e-03 6.428464e-03 -9.111139e-03 1.394412e-02 > Transition dipole moment: 3 -> 33 1.208144e-02 4.642021e-04 5.335739e-04 1.210213e-02 3.070797e-02 1.179884e-03 1.356210e-03 3.076054e-02 > Transition dipole moment: 3 -> 34 -1.244772e-03 -7.565058e-04 -3.123247e-03 3.446220e-03 -3.163897e-03 -1.922846e-03 -7.938503e-03 8.759419e-03 > Transition dipole moment: 3 -> 35 -3.859927e-03 -1.063506e-03 2.838807e-03 4.908045e-03 -9.810958e-03 -2.703163e-03 7.215529e-03 1.247501e-02 > Transition dipole moment: 3 -> 36 -4.878681e-03 1.743350e-03 -1.071255e-03 5.290405e-03 -1.240037e-02 4.431154e-03 -2.722859e-03 1.344687e-02 > Transition dipole moment: 3 -> 37 -6.489657e-03 1.025243e-03 -1.033676e-03 6.650959e-03 -1.649507e-02 2.605907e-03 -2.627342e-03 1.690505e-02 > Transition dipole moment: 3 -> 38 -7.360325e-03 -2.112832e-03 1.115311e-03 7.738369e-03 -1.870808e-02 -5.370285e-03 2.834838e-03 1.966898e-02 > Transition dipole moment: 3 -> 39 6.828636e-04 -1.979227e-03 1.787076e-03 2.752687e-03 1.735667e-03 -5.030694e-03 4.542296e-03 6.996633e-03 > Transition dipole moment: 3 -> 40 6.501312e-04 -4.270309e-04 -4.569567e-04 9.021283e-04 1.652469e-03 -1.085405e-03 -1.161468e-03 2.292982e-03 > Transition dipole moment: 3 -> 41 3.507287e-03 -6.868409e-04 2.714416e-03 4.487858e-03 8.914637e-03 -1.745776e-03 6.899359e-03 1.140700e-02 > Transition dipole moment: 3 -> 42 7.752238e-03 -3.799678e-03 1.881619e-03 8.836019e-03 1.970423e-02 -9.657820e-03 4.782601e-03 2.245892e-02 > Transition dipole moment: 3 -> 43 4.467261e-03 1.706052e-04 9.286864e-05 4.471482e-03 1.135465e-02 4.336352e-04 2.360486e-04 1.136538e-02 > Transition dipole moment: 3 -> 44 8.205594e-03 1.029469e-03 -7.126887e-04 8.300572e-03 2.085654e-02 2.616651e-03 -1.811474e-03 2.109795e-02 > Transition dipole moment: 3 -> 45 -4.815516e-03 -1.184427e-03 -8.529505e-04 5.031857e-03 -1.223982e-02 -3.010514e-03 -2.167984e-03 1.278971e-02 > Transition dipole moment: 3 -> 46 6.495966e-03 7.432857e-04 -5.625720e-04 6.562510e-03 1.651110e-02 1.889244e-03 -1.429916e-03 1.668024e-02 > Transition dipole moment: 3 -> 47 -6.378249e-03 -1.182288e-04 7.841341e-04 6.427356e-03 -1.621190e-02 -3.005077e-04 1.993071e-03 1.633671e-02 > Transition dipole moment: 3 -> 48 -6.122129e-03 -5.874635e-04 1.642829e-03 6.365883e-03 -1.556090e-02 -1.493184e-03 4.175655e-03 1.618046e-02 > Transition dipole moment: 3 -> 49 -1.386499e-02 -2.995852e-03 6.805431e-04 1.420127e-02 -3.524129e-02 -7.614697e-03 1.729768e-03 3.609605e-02 > Transition dipole moment: 4 -> 5 3.310288e-02 6.475318e-03 2.954385e-02 4.483937e-02 8.413914e-02 1.645862e-02 7.509299e-02 1.139703e-01 > Transition dipole moment: 4 -> 6 7.358988e-02 7.114563e-03 -3.309937e-03 7.400704e-02 1.870468e-01 1.808342e-02 -8.413021e-03 1.881072e-01 > Transition dipole moment: 4 -> 7 -2.995934e-01 -8.379284e-03 5.269107e-02 3.043070e-01 -7.614906e-01 -2.129802e-02 1.339274e-01 7.734715e-01 > Transition dipole moment: 4 -> 8 7.674331e-02 -6.528775e-03 -7.775136e-03 7.741197e-02 1.950621e-01 -1.659449e-02 -1.976243e-02 1.967616e-01 > Transition dipole moment: 4 -> 9 -3.528367e-02 2.326329e-02 -1.204351e-02 4.394501e-02 -8.968217e-02 5.912940e-02 -3.061156e-02 1.116971e-01 > Transition dipole moment: 4 -> 10 2.974739e-02 2.789456e-02 -3.630884e-03 4.094139e-02 7.561034e-02 7.090092e-02 -9.228790e-03 1.040626e-01 > Transition dipole moment: 4 -> 11 9.546282e-02 2.172332e-02 -1.980948e-02 9.988728e-02 2.426423e-01 5.521518e-02 -5.035067e-02 2.538882e-01 > Transition dipole moment: 4 -> 12 -4.014443e-02 5.950771e-03 7.562357e-03 4.128167e-02 -1.020370e-01 1.512535e-02 1.922160e-02 1.049276e-01 > Transition dipole moment: 4 -> 13 1.410258e-04 -6.758687e-03 -2.764496e-03 7.303573e-03 3.584519e-04 -1.717887e-02 -7.026650e-03 1.856384e-02 > Transition dipole moment: 4 -> 14 1.674279e-02 -3.560827e-03 1.270576e-02 2.131752e-02 4.255594e-02 -9.050721e-03 3.229482e-02 5.418375e-02 > Transition dipole moment: 4 -> 15 -1.354598e-02 5.106590e-03 -1.177639e-02 1.866157e-02 -3.443045e-02 1.297966e-02 -2.993260e-02 4.743299e-02 > Transition dipole moment: 4 -> 16 2.199097e-03 2.040893e-03 6.685074e-03 7.327447e-03 5.589548e-03 5.187433e-03 1.699177e-02 1.862452e-02 > Transition dipole moment: 4 -> 17 -5.628078e-03 4.736341e-03 -5.853943e-03 9.400895e-03 -1.430515e-02 1.203858e-02 -1.487924e-02 2.389470e-02 > Transition dipole moment: 4 -> 18 -3.037612e-03 -4.903453e-03 2.735754e-03 6.383987e-03 -7.720842e-03 -1.246334e-02 6.953595e-03 1.622648e-02 > Transition dipole moment: 4 -> 19 -1.624231e-03 -3.289178e-03 -1.582306e-03 3.995061e-03 -4.128385e-03 -8.360259e-03 -4.021822e-03 1.015444e-02 > Transition dipole moment: 4 -> 20 2.184145e-02 1.983142e-03 -2.359123e-03 2.205781e-02 5.551543e-02 5.040644e-03 -5.996294e-03 5.606538e-02 > Transition dipole moment: 4 -> 21 1.182891e-02 7.049087e-03 -7.771216e-03 1.581153e-02 3.006610e-02 1.791700e-02 -1.975246e-02 4.018892e-02 > Transition dipole moment: 4 -> 22 -4.492326e-03 1.561386e-03 -1.513240e-03 4.990873e-03 -1.141836e-02 3.968649e-03 -3.846273e-03 1.268554e-02 > Transition dipole moment: 4 -> 23 -3.847030e-03 5.960273e-04 -4.371709e-03 5.853779e-03 -9.778176e-03 1.514951e-03 -1.111178e-02 1.487882e-02 > Transition dipole moment: 4 -> 24 -4.035075e-02 -1.205643e-02 1.756445e-02 4.562949e-02 -1.025614e-01 -3.064439e-02 4.464439e-02 1.159786e-01 > Transition dipole moment: 4 -> 25 -4.770686e-03 -5.352291e-04 2.302789e-03 5.324355e-03 -1.212588e-02 -1.360417e-03 5.853108e-03 1.353316e-02 > Transition dipole moment: 4 -> 26 -6.469884e-04 1.602027e-03 -2.632552e-03 3.148875e-03 -1.644481e-03 4.071948e-03 -6.691281e-03 8.003644e-03 > Transition dipole moment: 4 -> 27 8.072348e-04 -1.366054e-03 2.142815e-03 2.666343e-03 2.051786e-03 -3.472163e-03 5.446494e-03 6.777170e-03 > Transition dipole moment: 4 -> 28 -4.025103e-02 -1.123655e-03 3.116799e-05 4.026672e-02 -1.023079e-01 -2.856047e-03 7.922113e-05 1.023478e-01 > Transition dipole moment: 4 -> 29 -6.181011e-02 3.188371e-03 -1.565771e-03 6.191209e-02 -1.571057e-01 8.104031e-03 -3.979794e-03 1.573649e-01 > Transition dipole moment: 4 -> 30 2.046706e-04 -2.110008e-03 5.158689e-04 2.181775e-03 5.202209e-04 -5.363106e-03 1.311208e-03 5.545521e-03 > Transition dipole moment: 4 -> 31 -1.327929e-02 -2.213912e-03 2.232405e-03 1.364641e-02 -3.375259e-02 -5.627203e-03 5.674209e-03 3.468572e-02 > Transition dipole moment: 4 -> 32 4.322348e-03 -1.972754e-04 -2.352214e-03 4.924888e-03 1.098631e-02 -5.014241e-04 -5.978732e-03 1.251782e-02 > Transition dipole moment: 4 -> 33 1.152173e-03 2.541395e-03 -7.787172e-03 8.272015e-03 2.928533e-03 6.459583e-03 -1.979302e-02 2.102537e-02 > Transition dipole moment: 4 -> 34 1.464802e-02 2.747292e-03 2.783576e-03 1.516115e-02 3.723157e-02 6.982920e-03 7.075146e-03 3.853581e-02 > Transition dipole moment: 4 -> 35 6.079408e-03 -2.073360e-03 3.163830e-04 6.431028e-03 1.545232e-02 -5.269958e-03 8.041655e-04 1.634605e-02 > Transition dipole moment: 4 -> 36 -3.642006e-02 -6.502857e-03 5.744652e-03 3.743941e-02 -9.257059e-02 -1.652862e-02 1.460145e-02 9.516150e-02 > Transition dipole moment: 4 -> 37 1.513638e-02 -1.053214e-03 2.653220e-03 1.540320e-02 3.847284e-02 -2.677004e-03 6.743814e-03 3.915105e-02 > Transition dipole moment: 4 -> 38 1.359859e-02 -1.216160e-03 1.137455e-03 1.370016e-02 3.456417e-02 -3.091171e-03 2.891123e-03 3.482234e-02 > Transition dipole moment: 4 -> 39 -2.611309e-02 -6.218128e-04 1.865320e-03 2.618701e-02 -6.637286e-02 -1.580491e-03 4.741171e-03 6.656075e-02 > Transition dipole moment: 4 -> 40 -1.880033e-02 -3.808969e-03 4.719104e-03 1.975426e-02 -4.778569e-02 -9.681436e-03 1.199477e-02 5.021033e-02 > Transition dipole moment: 4 -> 41 -1.470590e-03 -3.491237e-04 3.858222e-05 1.511956e-03 -3.737869e-03 -8.873840e-04 9.806624e-05 3.843011e-03 > Transition dipole moment: 4 -> 42 1.076052e-03 4.029482e-04 -1.087519e-03 1.582073e-03 2.735053e-03 1.024192e-03 -2.764199e-03 4.021229e-03 > Transition dipole moment: 4 -> 43 -7.856935e-03 7.896515e-04 -9.413712e-04 7.952431e-03 -1.997034e-02 2.007094e-03 -2.392727e-03 2.021307e-02 > Transition dipole moment: 4 -> 44 -3.409774e-02 -1.736255e-03 2.561493e-03 3.423787e-02 -8.666782e-02 -4.413121e-03 6.510666e-03 8.702400e-02 > Transition dipole moment: 4 -> 45 -3.266790e-03 -7.112046e-05 -1.464440e-03 3.580720e-03 -8.303353e-03 -1.807702e-04 -3.722237e-03 9.101285e-03 > Transition dipole moment: 4 -> 46 -4.920052e-03 -1.775027e-03 1.592575e-03 5.467534e-03 -1.250553e-02 -4.511668e-03 4.047923e-03 1.389709e-02 > Transition dipole moment: 4 -> 47 -1.344323e-02 -7.705079e-04 2.061350e-03 1.362216e-02 -3.416928e-02 -1.958436e-03 5.239431e-03 3.462408e-02 > Transition dipole moment: 4 -> 48 2.346913e-03 -1.161020e-04 -7.151764e-04 2.456208e-03 5.965258e-03 -2.951019e-04 -1.817797e-03 6.243058e-03 > Transition dipole moment: 4 -> 49 -1.333352e-03 -3.986035e-04 3.182705e-04 1.427588e-03 -3.389044e-03 -1.013149e-03 8.089631e-04 3.628568e-03 > Transition dipole moment: 5 -> 6 -9.916719e-02 -2.964202e-02 -4.497320e-02 1.128511e-01 -2.520579e-01 -7.534251e-02 -1.143105e-01 2.868389e-01 > Transition dipole moment: 5 -> 7 -1.869016e-01 -1.002925e-02 -3.367551e-02 1.901758e-01 -4.750567e-01 -2.549180e-02 -8.559464e-02 4.833789e-01 > Transition dipole moment: 5 -> 8 -1.543014e-03 -9.960036e-03 9.716033e-03 1.399945e-02 -3.921951e-03 -2.531589e-02 2.469570e-02 3.558305e-02 > Transition dipole moment: 5 -> 9 1.616483e-01 3.880966e-02 4.956454e-02 1.734734e-01 4.108691e-01 9.864433e-02 1.259805e-01 4.409254e-01 > Transition dipole moment: 5 -> 10 -1.201167e-02 1.650293e-02 -1.719806e-03 2.048377e-02 -3.053063e-02 4.194628e-02 -4.371311e-03 5.206456e-02 > Transition dipole moment: 5 -> 11 -1.578272e-01 2.042887e-02 -1.417573e-02 1.597740e-01 -4.011569e-01 5.192502e-02 -3.603112e-02 4.061050e-01 > Transition dipole moment: 5 -> 12 5.161778e-02 -7.085610e-03 -1.141671e-02 5.333800e-02 1.311993e-01 -1.800983e-02 -2.901838e-02 1.355717e-01 > Transition dipole moment: 5 -> 13 9.751540e-03 -2.141535e-03 5.219600e-03 1.126601e-02 2.478595e-02 -5.443240e-03 1.326690e-02 2.863534e-02 > Transition dipole moment: 5 -> 14 -8.355971e-03 6.761992e-03 9.526179e-03 1.436297e-02 -2.123876e-02 1.718727e-02 2.421314e-02 3.650703e-02 > Transition dipole moment: 5 -> 15 8.407595e-03 -4.808049e-03 -7.250991e-03 1.209884e-02 2.136998e-02 -1.222084e-02 -1.843018e-02 3.075218e-02 > Transition dipole moment: 5 -> 16 4.626577e-04 -1.057832e-03 -1.028220e-03 1.546059e-03 1.175959e-03 -2.688741e-03 -2.613475e-03 3.929690e-03 > Transition dipole moment: 5 -> 17 1.393718e-04 -3.125262e-03 -5.287114e-04 3.172732e-03 3.542479e-04 -7.943626e-03 -1.343851e-03 8.064281e-03 > Transition dipole moment: 5 -> 18 5.856464e-03 6.078591e-03 3.015076e-03 8.963154e-03 1.488565e-02 1.545024e-02 7.663561e-03 2.278207e-02 > Transition dipole moment: 5 -> 19 2.521226e-03 -1.486523e-03 -1.952457e-03 3.518297e-03 6.408318e-03 -3.778365e-03 -4.962650e-03 8.942622e-03 > Transition dipole moment: 5 -> 20 2.410497e-03 -3.524872e-03 -2.431083e-03 4.913795e-03 6.126873e-03 -8.959333e-03 -6.179199e-03 1.248962e-02 > Transition dipole moment: 5 -> 21 1.585826e-03 2.662057e-03 1.056399e-03 3.273739e-03 4.030768e-03 6.766274e-03 2.685099e-03 8.321016e-03 > Transition dipole moment: 5 -> 22 5.801601e-03 2.881017e-03 -3.711075e-03 7.465314e-03 1.474620e-02 7.322817e-03 -9.432613e-03 1.897494e-02 > Transition dipole moment: 5 -> 23 4.819181e-04 8.757253e-04 -3.821556e-03 3.950117e-03 1.224914e-03 2.225872e-03 -9.713427e-03 1.004020e-02 > Transition dipole moment: 5 -> 24 -1.865824e-02 -4.852131e-03 -5.119480e-03 1.994698e-02 -4.742452e-02 -1.233289e-02 -1.301242e-02 5.070018e-02 > Transition dipole moment: 5 -> 25 -1.655943e-03 -1.651665e-03 -4.200150e-04 2.376249e-03 -4.208989e-03 -4.198115e-03 -1.067572e-03 6.039823e-03 > Transition dipole moment: 5 -> 26 -1.076919e-02 -4.495016e-04 1.329584e-03 1.086026e-02 -2.737255e-02 -1.142519e-03 3.379467e-03 2.760404e-02 > Transition dipole moment: 5 -> 27 1.934700e-03 6.253017e-04 -7.892063e-05 2.034772e-03 4.917518e-03 1.589359e-03 -2.005963e-04 5.171874e-03 > Transition dipole moment: 5 -> 28 -6.066058e-03 -4.089303e-04 -8.086242e-04 6.133364e-03 -1.541838e-02 -1.039397e-03 -2.055318e-03 1.558946e-02 > Transition dipole moment: 5 -> 29 -5.593895e-03 -2.324237e-03 -4.567152e-03 7.586345e-03 -1.421827e-02 -5.907622e-03 -1.160855e-02 1.928257e-02 > Transition dipole moment: 5 -> 30 -2.033703e-03 -1.144787e-03 -1.879358e-03 2.996409e-03 -5.169157e-03 -2.909759e-03 -4.776852e-03 7.616115e-03 > Transition dipole moment: 5 -> 31 -2.795603e-03 -1.580678e-03 -1.029125e-03 3.372394e-03 -7.105716e-03 -4.017684e-03 -2.615776e-03 8.571772e-03 > Transition dipole moment: 5 -> 32 1.575632e-03 1.028989e-03 1.043453e-03 2.151797e-03 4.004859e-03 2.615430e-03 2.652193e-03 5.469323e-03 > Transition dipole moment: 5 -> 33 -4.585225e-05 -5.009736e-04 -7.831097e-04 9.307727e-04 -1.165448e-04 -1.273348e-03 -1.990467e-03 2.365789e-03 > Transition dipole moment: 5 -> 34 4.020122e-03 -1.923459e-03 -8.798011e-04 4.542590e-03 1.021813e-02 -4.888947e-03 -2.236232e-03 1.154612e-02 > Transition dipole moment: 5 -> 35 -4.319104e-03 -1.951254e-03 -2.544009e-03 5.379037e-03 -1.097807e-02 -4.959594e-03 -6.466228e-03 1.367215e-02 > Transition dipole moment: 5 -> 36 -6.393614e-03 -2.294560e-03 -2.088910e-03 7.106817e-03 -1.625095e-02 -5.832191e-03 -5.309482e-03 1.806373e-02 > Transition dipole moment: 5 -> 37 -1.748346e-03 1.702707e-04 1.844092e-03 2.546837e-03 -4.443853e-03 4.327850e-04 4.687214e-03 6.473416e-03 > Transition dipole moment: 5 -> 38 -1.627591e-03 1.717471e-04 1.041084e-04 1.639935e-03 -4.136924e-03 4.365378e-04 2.646172e-04 4.168300e-03 > Transition dipole moment: 5 -> 39 9.781197e-04 -7.622295e-04 8.360259e-04 1.495544e-03 2.486133e-03 -1.937395e-03 2.124966e-03 3.801294e-03 > Transition dipole moment: 5 -> 40 -4.547216e-03 -2.632559e-03 -1.425785e-03 5.444300e-03 -1.155787e-02 -6.691298e-03 -3.623986e-03 1.383803e-02 > Transition dipole moment: 5 -> 41 -6.449089e-04 -9.227398e-05 -1.817364e-04 6.763506e-04 -1.639195e-03 -2.345371e-04 -4.619279e-04 1.719112e-03 > Transition dipole moment: 5 -> 42 3.006572e-03 2.856387e-04 1.130273e-03 3.224683e-03 7.641944e-03 7.260212e-04 2.872868e-03 8.196328e-03 > Transition dipole moment: 5 -> 43 -1.017284e-04 -2.126319e-04 -3.477659e-04 4.201216e-04 -2.585678e-04 -5.404564e-04 -8.839330e-04 1.067843e-03 > Transition dipole moment: 5 -> 44 -6.577592e-03 -4.886784e-05 2.036051e-03 6.885682e-03 -1.671858e-02 -1.242097e-04 5.175125e-03 1.750166e-02 > Transition dipole moment: 5 -> 45 -1.642623e-02 -6.457376e-04 2.184638e-03 1.658344e-02 -4.175131e-02 -1.641302e-03 5.552797e-03 4.215091e-02 > Transition dipole moment: 5 -> 46 4.423479e-04 -2.297328e-03 -1.446829e-03 2.750763e-03 1.124337e-03 -5.839225e-03 -3.677473e-03 6.991744e-03 > Transition dipole moment: 5 -> 47 -1.108330e-02 1.360892e-04 3.243855e-04 1.108888e-02 -2.817095e-02 3.459042e-04 8.245058e-04 2.818514e-02 > Transition dipole moment: 5 -> 48 -7.178768e-04 -5.635275e-05 1.138387e-03 1.347015e-03 -1.824661e-03 -1.432344e-04 2.893492e-03 3.423770e-03 > Transition dipole moment: 5 -> 49 3.849137e-03 3.572353e-04 -1.888662e-03 4.302385e-03 9.783533e-03 9.080018e-04 -4.800500e-03 1.093557e-02 > Transition dipole moment: 6 -> 7 8.710824e-02 1.625195e-02 3.992776e-03 8.870126e-02 2.214071e-01 4.130834e-02 1.014863e-02 2.254562e-01 > Transition dipole moment: 6 -> 8 3.813177e-01 4.024177e-02 4.677898e-02 3.862782e-01 9.692132e-01 1.022844e-01 1.189003e-01 9.818216e-01 > Transition dipole moment: 6 -> 9 -1.745032e-02 -2.330927e-02 -3.944721e-03 2.938361e-02 -4.435430e-02 -5.924627e-02 -1.002648e-02 7.468570e-02 > Transition dipole moment: 6 -> 10 1.977445e-01 5.403298e-03 2.286630e-02 1.991355e-01 5.026164e-01 1.373382e-02 5.812034e-02 5.061520e-01 > Transition dipole moment: 6 -> 11 -7.684476e-03 3.427840e-03 8.010234e-03 1.161745e-02 -1.953199e-02 8.712703e-03 2.035999e-02 2.952862e-02 > Transition dipole moment: 6 -> 12 -2.043941e-01 8.449800e-03 -1.736859e-03 2.045761e-01 -5.195181e-01 2.147725e-02 -4.414655e-03 5.199806e-01 > Transition dipole moment: 6 -> 13 -7.625938e-02 -5.993800e-03 -1.487085e-02 7.792664e-02 -1.938321e-01 -1.523472e-02 -3.779794e-02 1.980698e-01 > Transition dipole moment: 6 -> 14 1.513373e-02 3.090713e-03 -1.181272e-02 1.944537e-02 3.846611e-02 7.855812e-03 -3.002494e-02 4.942522e-02 > Transition dipole moment: 6 -> 15 1.819960e-02 3.054559e-03 3.301270e-02 3.782055e-02 4.625879e-02 7.763917e-03 8.390992e-02 9.613027e-02 > Transition dipole moment: 6 -> 16 -1.915942e-02 -4.985004e-03 1.907556e-03 1.988900e-02 -4.869839e-02 -1.267062e-02 4.848524e-03 5.055280e-02 > Transition dipole moment: 6 -> 17 -2.476811e-02 -4.407358e-03 -9.433449e-03 2.686772e-02 -6.295428e-02 -1.120239e-02 -2.397744e-02 6.829094e-02 > Transition dipole moment: 6 -> 18 -1.917090e-02 -1.551608e-03 1.517421e-03 1.929335e-02 -4.872757e-02 -3.943794e-03 3.856899e-03 4.903881e-02 > Transition dipole moment: 6 -> 19 3.700695e-03 4.588071e-04 6.317512e-04 3.782163e-03 9.406230e-03 1.166172e-03 1.605752e-03 9.613301e-03 > Transition dipole moment: 6 -> 20 -1.407241e-02 5.119912e-03 -3.141160e-03 1.530075e-02 -3.576850e-02 1.301352e-02 -7.984034e-03 3.889064e-02 > Transition dipole moment: 6 -> 21 -9.986184e-03 -2.472489e-03 -4.821570e-03 1.136154e-02 -2.538235e-02 -6.284441e-03 -1.225521e-02 2.887816e-02 > Transition dipole moment: 6 -> 22 -7.558376e-03 2.231514e-05 2.308045e-03 7.902950e-03 -1.921148e-02 5.671944e-05 5.866467e-03 2.008730e-02 > Transition dipole moment: 6 -> 23 -2.260719e-02 -2.483012e-03 9.023908e-03 2.446796e-02 -5.746175e-02 -6.311189e-03 2.293649e-02 6.219137e-02 > Transition dipole moment: 6 -> 24 -9.429633e-03 -2.901027e-04 -6.598084e-04 9.457140e-03 -2.396774e-02 -7.373678e-04 -1.677066e-03 2.403766e-02 > Transition dipole moment: 6 -> 25 8.549607e-03 4.044247e-04 5.791119e-03 1.033423e-02 2.173094e-02 1.027945e-03 1.471956e-02 2.626701e-02 > Transition dipole moment: 6 -> 26 5.692295e-03 -1.463739e-03 -2.267238e-03 6.299613e-03 1.446837e-02 -3.720454e-03 -5.762745e-03 1.601202e-02 > Transition dipole moment: 6 -> 27 2.675165e-04 -1.589949e-05 8.659064e-04 9.064280e-04 6.799591e-04 -4.041247e-05 2.200915e-03 2.303911e-03 > Transition dipole moment: 6 -> 28 -5.045548e-03 -1.739432e-03 -1.428157e-04 5.338874e-03 -1.282451e-02 -4.421196e-03 -3.630015e-04 1.357007e-02 > Transition dipole moment: 6 -> 29 -1.241576e-02 1.686148e-03 -5.886186e-04 1.254355e-02 -3.155772e-02 4.285761e-03 -1.496120e-03 3.188253e-02 > Transition dipole moment: 6 -> 30 -5.970335e-03 1.338554e-03 -1.597720e-03 6.323712e-03 -1.517508e-02 3.402266e-03 -4.061000e-03 1.607328e-02 > Transition dipole moment: 6 -> 31 -6.166879e-03 5.839010e-04 -6.044336e-04 6.223879e-03 -1.567464e-02 1.484129e-03 -1.536317e-03 1.581953e-02 > Transition dipole moment: 6 -> 32 4.441808e-03 7.185540e-04 5.907670e-04 4.538169e-03 1.128995e-02 1.826382e-03 1.501580e-03 1.153488e-02 > Transition dipole moment: 6 -> 33 7.273862e-03 8.008215e-04 -1.011784e-03 7.387428e-03 1.848832e-02 2.035486e-03 -2.571698e-03 1.877697e-02 > Transition dipole moment: 6 -> 34 9.288227e-03 -4.216992e-04 -1.703216e-03 9.452510e-03 2.360832e-02 -1.071853e-03 -4.329145e-03 2.402589e-02 > Transition dipole moment: 6 -> 35 -2.562380e-03 -3.962917e-05 -2.875887e-03 3.852024e-03 -6.512922e-03 -1.007273e-04 -7.309776e-03 9.790870e-03 > Transition dipole moment: 6 -> 36 -6.844123e-03 1.021228e-04 -1.593865e-03 7.028005e-03 -1.739603e-02 2.595703e-04 -4.051201e-03 1.786341e-02 > Transition dipole moment: 6 -> 37 1.888985e-02 -2.233310e-03 1.328201e-03 1.906773e-02 4.801323e-02 -5.676508e-03 3.375952e-03 4.846535e-02 > Transition dipole moment: 6 -> 38 1.033023e-03 -8.127848e-04 -6.045468e-04 1.446801e-03 2.625684e-03 -2.065893e-03 -1.536605e-03 3.677402e-03 > Transition dipole moment: 6 -> 39 -2.294446e-03 -6.466523e-04 -4.003406e-05 2.384166e-03 -5.831902e-03 -1.643627e-03 -1.017564e-04 6.059946e-03 > Transition dipole moment: 6 -> 40 2.834976e-03 -3.999592e-04 3.332923e-04 2.882384e-03 7.205791e-03 -1.016595e-03 8.471446e-04 7.326291e-03 > Transition dipole moment: 6 -> 41 -9.089598e-03 4.239397e-05 -2.392771e-03 9.399359e-03 -2.310346e-02 1.077548e-04 -6.081820e-03 2.389079e-02 > Transition dipole moment: 6 -> 42 9.191616e-03 -1.500082e-03 1.992787e-03 9.524036e-03 2.336276e-02 -3.812828e-03 5.065162e-03 2.420769e-02 > Transition dipole moment: 6 -> 43 -4.979236e-03 2.146482e-04 6.418631e-04 5.025023e-03 -1.265596e-02 5.455815e-04 1.631454e-03 1.277234e-02 > Transition dipole moment: 6 -> 44 4.415340e-03 4.493342e-04 9.502820e-05 4.439162e-03 1.122268e-02 1.142094e-03 2.415376e-04 1.128323e-02 > Transition dipole moment: 6 -> 45 -8.305720e-03 -1.064389e-03 6.028561e-04 8.395317e-03 -2.111104e-02 -2.705408e-03 1.532308e-03 2.133877e-02 > Transition dipole moment: 6 -> 46 -2.888394e-03 1.543351e-04 1.472899e-04 2.896262e-03 -7.341567e-03 3.922808e-04 3.743736e-04 7.361565e-03 > Transition dipole moment: 6 -> 47 -7.545926e-03 1.300468e-04 -5.931422e-05 7.547279e-03 -1.917983e-02 3.305462e-04 -1.507617e-04 1.918327e-02 > Transition dipole moment: 6 -> 48 7.144787e-03 8.600622e-05 -1.523260e-03 7.305868e-03 1.816024e-02 2.186060e-04 -3.871742e-03 1.856967e-02 > Transition dipole moment: 6 -> 49 -3.611636e-03 -2.459916e-04 7.200905e-05 3.620720e-03 -9.179864e-03 -6.252484e-04 1.830288e-04 9.202953e-03 > Transition dipole moment: 7 -> 8 -6.514217e-02 1.334418e-02 5.582154e-03 6.672878e-02 -1.655749e-01 3.391752e-02 1.418842e-02 1.696077e-01 > Transition dipole moment: 7 -> 9 4.069485e-02 1.005706e-02 8.174552e-03 4.270876e-02 1.034360e-01 2.556251e-02 2.077764e-02 1.085549e-01 > Transition dipole moment: 7 -> 10 1.092676e-02 8.524738e-03 -1.043906e-02 1.735048e-02 2.777307e-02 2.166773e-02 -2.653345e-02 4.410054e-02 > Transition dipole moment: 7 -> 11 1.177393e-03 1.544654e-02 -2.510731e-04 1.549338e-02 2.992635e-03 3.926119e-02 -6.381642e-04 3.938025e-02 > Transition dipole moment: 7 -> 12 9.129958e-02 -5.102013e-03 -7.204555e-03 9.172540e-02 2.320604e-01 -1.296803e-02 -1.831216e-02 2.331428e-01 > Transition dipole moment: 7 -> 13 -8.477113e-03 -2.543879e-03 -1.747718e-04 8.852305e-03 -2.154668e-02 -6.465898e-03 -4.442256e-04 2.250032e-02 > Transition dipole moment: 7 -> 14 3.593518e-03 -3.940140e-03 6.876120e-03 8.701672e-03 9.133812e-03 -1.001484e-02 1.747736e-02 2.211745e-02 > Transition dipole moment: 7 -> 15 2.446452e-02 1.276560e-04 -7.709913e-03 2.565096e-02 6.218263e-02 3.244693e-04 -1.959665e-02 6.519826e-02 > Transition dipole moment: 7 -> 16 -3.492399e-03 -1.060316e-03 -2.797387e-03 4.598532e-03 -8.876795e-03 -2.695056e-03 -7.110251e-03 1.168831e-02 > Transition dipole moment: 7 -> 17 7.625203e-03 -1.445827e-03 -2.062337e-03 8.030403e-03 1.938134e-02 -3.674927e-03 -5.241940e-03 2.041125e-02 > Transition dipole moment: 7 -> 18 -1.171365e-02 4.145556e-03 1.649757e-04 1.242668e-02 -2.977312e-02 1.053695e-02 4.193266e-04 3.158547e-02 > Transition dipole moment: 7 -> 19 -3.767223e-03 5.168702e-03 2.095373e-03 6.730382e-03 -9.575328e-03 1.313753e-02 5.325908e-03 1.710693e-02 > Transition dipole moment: 7 -> 20 -4.676445e-03 1.073957e-02 -6.084961e-03 1.319978e-02 -1.188634e-02 2.729727e-02 -1.546643e-02 3.355051e-02 > Transition dipole moment: 7 -> 21 2.084000e-02 -4.599181e-03 -1.016737e-02 2.363965e-02 5.297000e-02 -1.168996e-02 -2.584287e-02 6.008602e-02 > Transition dipole moment: 7 -> 22 2.257707e-02 -1.087882e-02 4.901618e-03 2.553623e-02 5.738521e-02 -2.765122e-02 1.245867e-02 6.490663e-02 > Transition dipole moment: 7 -> 23 6.741510e-02 1.832093e-03 -6.149061e-03 6.771974e-02 1.713521e-01 4.656717e-03 -1.562936e-02 1.721264e-01 > Transition dipole moment: 7 -> 24 1.808674e-02 -1.684657e-02 1.262504e-02 2.775479e-02 4.597191e-02 -4.281973e-02 3.208965e-02 7.054566e-02 > Transition dipole moment: 7 -> 25 5.167527e-04 -3.315939e-03 -9.447391e-05 3.357292e-03 1.313455e-03 -8.428279e-03 -2.401288e-04 8.533388e-03 > Transition dipole moment: 7 -> 26 -7.245711e-02 -2.030062e-03 -8.912027e-03 7.303136e-02 -1.841677e-01 -5.159903e-03 -2.265212e-02 1.856272e-01 > Transition dipole moment: 7 -> 27 -8.957961e-03 -1.952071e-04 -3.199252e-04 8.965797e-03 -2.276887e-02 -4.961670e-04 -8.131690e-04 2.278879e-02 > Transition dipole moment: 7 -> 28 -6.445639e-02 4.661530e-03 -1.100431e-02 6.555495e-02 -1.638318e-01 1.184843e-02 -2.797017e-02 1.666241e-01 > Transition dipole moment: 7 -> 29 -5.243295e-02 7.067632e-03 -1.074197e-02 5.398663e-02 -1.332713e-01 1.796413e-02 -2.730338e-02 1.372203e-01 > Transition dipole moment: 7 -> 30 4.613833e-03 -3.021564e-03 -9.954970e-04 5.604313e-03 1.172720e-02 -7.680051e-03 -2.530302e-03 1.424474e-02 > Transition dipole moment: 7 -> 31 1.198334e-02 -5.524856e-04 7.496002e-04 1.201947e-02 3.045862e-02 -1.404279e-03 1.905294e-03 3.055045e-02 > Transition dipole moment: 7 -> 32 -1.087730e-02 -8.877152e-04 6.430527e-04 1.093239e-02 -2.764734e-02 -2.256347e-03 1.634477e-03 2.778737e-02 > Transition dipole moment: 7 -> 33 -3.395814e-02 3.142914e-03 -7.290380e-03 3.487381e-02 -8.631299e-02 7.988493e-03 -1.853030e-02 8.864040e-02 > Transition dipole moment: 7 -> 34 -1.486251e-02 8.864777e-03 7.885113e-03 1.901719e-02 -3.777673e-02 2.253202e-02 2.004196e-02 4.833687e-02 > Transition dipole moment: 7 -> 35 -4.121449e-03 -6.779333e-04 3.107267e-03 5.205866e-03 -1.047568e-02 -1.723135e-03 7.897887e-03 1.323199e-02 > Transition dipole moment: 7 -> 36 1.326995e-02 -6.435654e-03 -8.171137e-04 1.477081e-02 3.372885e-02 -1.635780e-02 -2.076896e-03 3.754366e-02 > Transition dipole moment: 7 -> 37 -1.893806e-02 1.917821e-03 3.215802e-03 1.930465e-02 -4.813577e-02 4.874614e-03 8.173755e-03 4.906755e-02 > Transition dipole moment: 7 -> 38 -9.207075e-03 1.656833e-03 1.179878e-03 9.429074e-03 -2.340205e-02 4.211250e-03 2.998950e-03 2.396632e-02 > Transition dipole moment: 7 -> 39 -2.031289e-02 3.247411e-03 -6.592516e-03 2.160140e-02 -5.163023e-02 8.254098e-03 -1.675651e-02 5.490529e-02 > Transition dipole moment: 7 -> 40 -2.277614e-02 1.093810e-03 -5.166006e-03 2.338026e-02 -5.789119e-02 2.780189e-03 -1.313068e-02 5.942671e-02 > Transition dipole moment: 7 -> 41 1.456905e-03 -7.602039e-04 1.000210e-03 1.923772e-03 3.703083e-03 -1.932246e-03 2.542280e-03 4.889743e-03 > Transition dipole moment: 7 -> 42 2.897873e-03 2.853573e-04 7.883206e-04 3.016711e-03 7.365660e-03 7.253061e-04 2.003711e-03 7.667716e-03 > Transition dipole moment: 7 -> 43 1.732490e-02 9.795110e-04 -4.606300e-03 1.795354e-02 4.403550e-02 2.489669e-03 -1.170805e-02 4.563335e-02 > Transition dipole moment: 7 -> 44 -2.796117e-02 -2.091056e-03 3.833996e-03 2.830016e-02 -7.107021e-02 -5.314936e-03 9.745049e-03 7.193184e-02 > Transition dipole moment: 7 -> 45 -1.314062e-03 -3.909520e-04 2.057345e-04 1.386337e-03 -3.340013e-03 -9.937012e-04 5.229250e-04 3.523717e-03 > Transition dipole moment: 7 -> 46 6.606167e-03 3.364393e-03 -1.215531e-03 7.512530e-03 1.679121e-02 8.551435e-03 -3.089573e-03 1.909495e-02 > Transition dipole moment: 7 -> 47 5.105281e-02 -2.442506e-03 -4.339307e-03 5.129508e-02 1.297633e-01 -6.208233e-03 -1.102942e-02 1.303791e-01 > Transition dipole moment: 7 -> 48 -9.151584e-03 4.090401e-04 1.385238e-03 9.264863e-03 -2.326101e-02 1.039676e-03 3.520925e-03 2.354894e-02 > Transition dipole moment: 7 -> 49 2.464349e-03 6.811323e-04 -3.141754e-04 2.575978e-03 6.263752e-03 1.731266e-03 -7.985543e-04 6.547485e-03 > Transition dipole moment: 8 -> 9 4.577021e-02 -3.407361e-02 -3.559676e-04 5.706180e-02 1.163363e-01 -8.660649e-02 -9.047795e-04 1.450367e-01 > Transition dipole moment: 8 -> 10 7.943090e-02 -3.019691e-02 -3.384207e-02 9.146807e-02 2.018933e-01 -7.675290e-02 -8.601798e-02 2.324887e-01 > Transition dipole moment: 8 -> 11 -1.477755e-03 -3.400788e-03 2.501715e-02 2.529045e-02 -3.756079e-03 -8.643943e-03 6.358725e-02 6.428192e-02 > Transition dipole moment: 8 -> 12 3.005684e-01 -2.067590e-02 -2.617567e-02 3.024136e-01 7.639688e-01 -5.255290e-02 -6.653194e-02 7.686590e-01 > Transition dipole moment: 8 -> 13 -7.091079e-02 5.795897e-03 1.480939e-03 7.116267e-02 -1.802373e-01 1.473170e-02 3.764172e-03 1.808775e-01 > Transition dipole moment: 8 -> 14 4.540377e-03 -4.383217e-04 2.631729e-02 2.670968e-02 1.154049e-02 -1.114103e-03 6.689189e-02 6.788924e-02 > Transition dipole moment: 8 -> 15 3.892237e-02 -4.800282e-03 -3.652524e-02 5.359185e-02 9.893081e-02 -1.220110e-02 -9.283792e-02 1.362169e-01 > Transition dipole moment: 8 -> 16 3.452124e-02 1.003751e-02 1.583626e-02 3.928428e-02 8.774426e-02 2.551281e-02 4.025176e-02 9.985070e-02 > Transition dipole moment: 8 -> 17 -9.169504e-03 8.311355e-03 -2.526372e-03 1.263095e-02 -2.330656e-02 2.112536e-02 -6.421399e-03 3.210469e-02 > Transition dipole moment: 8 -> 18 3.125241e-02 3.885438e-03 2.091713e-03 3.156240e-02 7.943571e-02 9.875800e-03 5.316605e-03 8.022363e-02 > Transition dipole moment: 8 -> 19 6.891736e-03 1.312546e-03 -6.729849e-04 7.047816e-03 1.751705e-02 3.336160e-03 -1.710557e-03 1.791376e-02 > Transition dipole moment: 8 -> 20 2.106876e-02 -8.380382e-03 2.579195e-03 2.282051e-02 5.355146e-02 -2.130081e-02 6.555662e-03 5.800396e-02 > Transition dipole moment: 8 -> 21 -1.644889e-02 4.407461e-03 -7.415129e-04 1.704528e-02 -4.180892e-02 1.120265e-02 -1.884738e-03 4.332479e-02 > Transition dipole moment: 8 -> 22 -1.016081e-02 7.747953e-04 -8.412354e-03 1.321401e-02 -2.582622e-02 1.969334e-03 -2.138208e-02 3.358668e-02 > Transition dipole moment: 8 -> 23 6.087916e-02 1.116315e-02 -1.209433e-02 6.306474e-02 1.547394e-01 2.837391e-02 -3.074073e-02 1.602946e-01 > Transition dipole moment: 8 -> 24 9.878988e-03 6.185062e-03 4.427557e-03 1.246807e-02 2.510989e-02 1.572086e-02 1.125373e-02 3.169067e-02 > Transition dipole moment: 8 -> 25 5.509916e-03 -1.717055e-03 -4.703166e-03 7.444946e-03 1.400481e-02 -4.364319e-03 -1.195426e-02 1.892317e-02 > Transition dipole moment: 8 -> 26 5.826146e-03 8.333309e-04 7.076565e-03 9.204140e-03 1.480859e-02 2.118116e-03 1.798684e-02 2.339460e-02 > Transition dipole moment: 8 -> 27 -1.474440e-02 -3.630326e-03 -3.100943e-03 1.549814e-02 -3.747653e-02 -9.227371e-03 -7.881812e-03 3.939236e-02 > Transition dipole moment: 8 -> 28 2.007270e-02 3.060709e-03 3.968550e-03 2.068890e-02 5.101973e-02 7.779547e-03 1.008705e-02 5.258596e-02 > Transition dipole moment: 8 -> 29 4.090369e-02 -4.761221e-03 1.458200e-03 4.120567e-02 1.039668e-01 -1.210182e-02 3.706375e-03 1.047344e-01 > Transition dipole moment: 8 -> 30 -3.010337e-03 -9.608403e-04 1.033282e-03 3.324607e-03 -7.651515e-03 -2.442213e-03 2.626341e-03 8.450311e-03 > Transition dipole moment: 8 -> 31 -1.282172e-03 3.163896e-04 -1.422851e-03 1.941281e-03 -3.258957e-03 8.041823e-04 -3.616526e-03 4.934245e-03 > Transition dipole moment: 8 -> 32 -3.522288e-03 -5.835000e-04 1.698872e-03 3.953878e-03 -8.952766e-03 -1.483109e-03 4.318102e-03 1.004976e-02 > Transition dipole moment: 8 -> 33 2.809906e-03 -3.717665e-03 1.590785e-03 4.924145e-03 7.142070e-03 -9.449365e-03 4.043373e-03 1.251593e-02 > Transition dipole moment: 8 -> 34 4.111431e-04 -3.643944e-03 -3.935184e-04 3.688119e-03 1.045022e-03 -9.261983e-03 -1.000224e-03 9.374266e-03 > Transition dipole moment: 8 -> 35 -2.419892e-03 -4.175623e-05 4.416438e-03 5.036124e-03 -6.150752e-03 -1.061338e-04 1.122547e-02 1.280055e-02 > Transition dipole moment: 8 -> 36 -2.447064e-03 3.907027e-03 4.309038e-03 6.310371e-03 -6.219819e-03 9.930673e-03 1.095248e-02 1.603937e-02 > Transition dipole moment: 8 -> 37 -2.731313e-02 1.683489e-03 -1.150277e-03 2.738913e-02 -6.942306e-02 4.279004e-03 -2.923713e-03 6.961623e-02 > Transition dipole moment: 8 -> 38 -4.094747e-03 2.279687e-03 1.259455e-03 4.852850e-03 -1.040781e-02 5.794387e-03 3.201216e-03 1.233472e-02 > Transition dipole moment: 8 -> 39 4.270902e-03 -3.240013e-04 2.532926e-03 4.976072e-03 1.085555e-02 -8.235294e-04 6.438056e-03 1.264792e-02 > Transition dipole moment: 8 -> 40 -4.248388e-04 2.181682e-03 2.768826e-03 3.550581e-03 -1.079833e-03 5.545285e-03 7.037656e-03 9.024679e-03 > Transition dipole moment: 8 -> 41 1.773179e-02 -1.818660e-03 5.754972e-03 1.873082e-02 4.506974e-02 -4.622574e-03 1.462768e-02 4.760902e-02 > Transition dipole moment: 8 -> 42 -1.068508e-02 2.134884e-03 -2.251309e-03 1.112641e-02 -2.715877e-02 5.426335e-03 -5.722259e-03 2.828053e-02 > Transition dipole moment: 8 -> 43 1.144356e-04 -4.581193e-04 -7.912858e-04 9.214673e-04 2.908662e-04 -1.164423e-03 -2.011248e-03 2.342137e-03 > Transition dipole moment: 8 -> 44 3.569437e-03 -4.688271e-04 -1.320628e-03 3.834676e-03 9.072606e-03 -1.191640e-03 -3.356703e-03 9.746775e-03 > Transition dipole moment: 8 -> 45 7.757570e-03 8.502711e-04 -6.481917e-04 7.830901e-03 1.971778e-02 2.161174e-03 -1.647539e-03 1.990417e-02 > Transition dipole moment: 8 -> 46 5.921965e-03 -2.744495e-04 -4.211011e-04 5.943259e-03 1.505214e-02 -6.975813e-04 -1.070333e-03 1.510626e-02 > Transition dipole moment: 8 -> 47 -1.560631e-02 1.858785e-03 2.114809e-03 1.585826e-02 -3.966730e-02 4.724561e-03 5.375309e-03 4.030769e-02 > Transition dipole moment: 8 -> 48 -4.067497e-03 -1.809192e-04 1.306986e-03 4.276152e-03 -1.033855e-02 -4.598508e-04 3.322029e-03 1.086890e-02 > Transition dipole moment: 8 -> 49 9.601642e-03 1.162515e-03 -2.573826e-04 9.675186e-03 2.440494e-02 2.954818e-03 -6.542015e-04 2.459187e-02 > Transition dipole moment: 9 -> 10 1.654130e-01 7.428022e-02 -1.776107e-02 1.821935e-01 4.204380e-01 1.888015e-01 -4.514414e-02 4.630898e-01 > Transition dipole moment: 9 -> 11 -3.991214e-01 1.278161e-01 4.254881e-02 4.212425e-01 -1.014466e+00 3.248762e-01 1.081483e-01 1.070692e+00 > Transition dipole moment: 9 -> 12 -4.619203e-02 -2.503818e-02 -3.607964e-02 6.373660e-02 -1.174084e-01 -6.364072e-02 -9.170531e-02 1.620023e-01 > Transition dipole moment: 9 -> 13 -2.209982e-01 -2.708246e-02 -2.803639e-02 2.244097e-01 -5.617215e-01 -6.883676e-02 -7.126140e-02 5.703926e-01 > Transition dipole moment: 9 -> 14 5.775342e-02 6.221292e-03 1.376041e-02 5.969515e-02 1.467946e-01 1.581295e-02 3.497548e-02 1.517300e-01 > Transition dipole moment: 9 -> 15 6.407459e-02 1.474529e-03 1.405867e-06 6.409155e-02 1.628614e-01 3.747880e-03 3.573358e-06 1.629045e-01 > Transition dipole moment: 9 -> 16 -4.526769e-02 3.937599e-03 -1.582249e-03 4.546617e-02 -1.150590e-01 1.000838e-02 -4.021675e-03 1.155635e-01 > Transition dipole moment: 9 -> 17 -5.064158e-02 7.481264e-03 -1.048066e-02 5.225307e-02 -1.287181e-01 1.901548e-02 -2.663920e-02 1.328141e-01 > Transition dipole moment: 9 -> 18 -6.389888e-03 -2.980250e-04 1.698871e-03 6.618584e-03 -1.624148e-02 -7.575041e-04 4.318101e-03 1.682276e-02 > Transition dipole moment: 9 -> 19 1.148957e-02 -1.082109e-03 -3.241436e-03 1.198700e-02 2.920359e-02 -2.750447e-03 -8.238911e-03 3.046792e-02 > Transition dipole moment: 9 -> 20 -2.503365e-02 5.146943e-03 -8.736303e-04 2.557221e-02 -6.362920e-02 1.308223e-02 -2.220547e-03 6.499808e-02 > Transition dipole moment: 9 -> 21 -1.998681e-02 -4.997311e-03 -2.971938e-04 2.060422e-02 -5.080141e-02 -1.270190e-02 -7.553914e-04 5.237072e-02 > Transition dipole moment: 9 -> 22 1.057882e-02 -6.168447e-03 -1.336555e-02 1.812730e-02 2.688867e-02 -1.567863e-02 -3.397184e-02 4.607501e-02 > Transition dipole moment: 9 -> 23 -4.752266e-02 -5.421249e-03 3.080369e-03 4.792997e-02 -1.207906e-01 -1.377944e-02 7.829518e-03 1.218259e-01 > Transition dipole moment: 9 -> 24 -2.035561e-03 -2.753325e-03 -5.573996e-03 6.541693e-03 -5.173882e-03 -6.998257e-03 -1.416769e-02 1.662733e-02 > Transition dipole moment: 9 -> 25 6.039482e-03 -5.859031e-03 1.352533e-02 1.592916e-02 1.535083e-02 -1.489217e-02 3.437796e-02 4.048789e-02 > Transition dipole moment: 9 -> 26 4.679149e-02 8.686353e-03 6.396099e-03 4.801882e-02 1.189321e-01 2.207851e-02 1.625727e-02 1.220517e-01 > Transition dipole moment: 9 -> 27 1.059846e-02 1.873281e-03 7.384384e-04 1.078804e-02 2.693861e-02 4.761407e-03 1.876924e-03 2.742048e-02 > Transition dipole moment: 9 -> 28 3.344813e-02 -7.136484e-03 3.687513e-03 3.439919e-02 8.501668e-02 -1.813914e-02 9.372724e-03 8.743404e-02 > Transition dipole moment: 9 -> 29 2.382301e-02 -8.272078e-03 4.916543e-03 2.569310e-02 6.055207e-02 -2.102553e-02 1.249661e-02 6.530537e-02 > Transition dipole moment: 9 -> 30 -1.288047e-02 -1.098173e-04 -5.471578e-04 1.289256e-02 -3.273890e-02 -2.791277e-04 -1.390737e-03 3.276961e-02 > Transition dipole moment: 9 -> 31 9.539222e-03 -2.466127e-03 4.565772e-04 9.863417e-03 2.424629e-02 -6.268271e-03 1.160504e-03 2.507031e-02 > Transition dipole moment: 9 -> 32 8.036207e-03 1.528506e-04 2.533402e-03 8.427461e-03 2.042600e-02 3.885075e-04 6.439267e-03 2.142047e-02 > Transition dipole moment: 9 -> 33 9.430450e-03 3.817686e-03 2.391791e-03 1.045126e-02 2.396982e-02 9.703591e-03 6.079326e-03 2.656445e-02 > Transition dipole moment: 9 -> 34 -1.328661e-04 5.283463e-03 1.015156e-03 5.381744e-03 -3.377120e-04 1.342923e-02 2.580270e-03 1.367903e-02 > Transition dipole moment: 9 -> 35 -3.057004e-03 4.364496e-03 2.511660e-03 5.890885e-03 -7.770130e-03 1.109344e-02 6.384003e-03 1.497314e-02 > Transition dipole moment: 9 -> 36 5.850108e-03 -4.729206e-03 1.672085e-03 7.706168e-03 1.486950e-02 -1.202044e-02 4.250016e-03 1.958713e-02 > Transition dipole moment: 9 -> 37 8.170436e-03 4.038384e-03 2.638108e-03 9.488108e-03 2.076718e-02 1.026455e-02 6.705402e-03 2.411637e-02 > Transition dipole moment: 9 -> 38 -1.161078e-02 2.182778e-03 4.083614e-04 1.182123e-02 -2.951167e-02 5.548069e-03 1.037951e-03 3.004658e-02 > Transition dipole moment: 9 -> 39 -1.250389e-03 -5.499676e-03 -1.329912e-03 5.794702e-03 -3.178172e-03 -1.397879e-02 -3.380301e-03 1.472867e-02 > Transition dipole moment: 9 -> 40 2.288466e-02 -3.390147e-03 5.764303e-03 2.384172e-02 5.816701e-02 -8.616895e-03 1.465140e-02 6.059963e-02 > Transition dipole moment: 9 -> 41 -3.488882e-03 1.089920e-03 -8.582231e-04 3.754567e-03 -8.867856e-03 2.770301e-03 -2.181386e-03 9.543159e-03 > Transition dipole moment: 9 -> 42 8.012156e-04 1.376522e-04 -2.780020e-04 8.591738e-04 2.036487e-03 3.498769e-04 -7.066108e-04 2.183802e-03 > Transition dipole moment: 9 -> 43 -3.698484e-03 -3.560976e-03 -1.909915e-04 5.137686e-03 -9.400610e-03 -9.051101e-03 -4.854519e-04 1.305870e-02 > Transition dipole moment: 9 -> 44 8.201132e-03 1.760210e-03 -2.415750e-03 8.728846e-03 2.084520e-02 4.474009e-03 -6.140225e-03 2.218652e-02 > Transition dipole moment: 9 -> 45 2.013225e-02 1.925354e-03 -2.850201e-04 2.022612e-02 5.117110e-02 4.893762e-03 -7.244490e-04 5.140968e-02 > Transition dipole moment: 9 -> 46 -1.148357e-02 -5.551392e-03 2.155146e-03 1.293581e-02 -2.918834e-02 -1.411023e-02 5.477835e-03 3.287955e-02 > Transition dipole moment: 9 -> 47 2.942377e-04 -4.348272e-03 1.609389e-04 4.361187e-03 7.478779e-04 -1.105221e-02 4.090659e-04 1.108503e-02 > Transition dipole moment: 9 -> 48 4.636075e-03 5.097691e-04 -6.182594e-04 4.704817e-03 1.178373e-02 1.295704e-03 -1.571459e-03 1.195845e-02 > Transition dipole moment: 9 -> 49 -2.545725e-03 3.761879e-04 5.401012e-04 2.629438e-03 -6.470589e-03 9.561744e-04 1.372801e-03 6.683366e-03 > Transition dipole moment: 10 -> 11 2.500193e-01 6.705910e-02 -1.026917e-02 2.590599e-01 6.354858e-01 1.704473e-01 -2.610164e-02 6.584647e-01 > Transition dipole moment: 10 -> 12 3.203263e-02 3.203069e-02 9.321192e-02 1.036365e-01 8.141885e-02 8.141391e-02 2.369211e-01 2.634177e-01 > Transition dipole moment: 10 -> 13 6.027093e-01 5.737982e-03 4.604044e-02 6.044924e-01 1.531934e+00 1.458450e-02 1.170232e-01 1.536467e+00 > Transition dipole moment: 10 -> 14 -4.534532e-02 -8.428503e-03 -2.392164e-02 5.195655e-02 -1.152563e-01 -2.142312e-02 -6.080276e-02 1.320604e-01 > Transition dipole moment: 10 -> 15 -1.702411e-01 1.699106e-03 1.941670e-03 1.702607e-01 -4.327098e-01 4.318697e-03 4.935234e-03 4.327595e-01 > Transition dipole moment: 10 -> 16 5.925222e-02 4.351611e-03 -4.597891e-03 5.958945e-02 1.506041e-01 1.106069e-02 -1.168668e-02 1.514613e-01 > Transition dipole moment: 10 -> 17 4.110194e-02 2.647898e-03 1.919764e-02 4.544150e-02 1.044707e-01 6.730288e-03 4.879555e-02 1.155008e-01 > Transition dipole moment: 10 -> 18 3.307193e-02 1.095692e-03 8.162756e-03 3.408201e-02 8.406047e-02 2.784972e-03 2.074766e-02 8.662785e-02 > Transition dipole moment: 10 -> 19 -3.680835e-02 -3.675476e-03 -9.105246e-03 3.809553e-02 -9.355752e-02 -9.342130e-03 -2.314323e-02 9.682920e-02 > Transition dipole moment: 10 -> 20 -3.173235e-03 -2.152516e-03 5.707916e-03 6.876267e-03 -8.065560e-03 -5.471152e-03 1.450808e-02 1.747773e-02 > Transition dipole moment: 10 -> 21 4.744448e-02 3.160190e-03 1.943824e-02 5.136935e-02 1.205919e-01 8.032404e-03 4.940709e-02 1.305679e-01 > Transition dipole moment: 10 -> 22 -4.426719e-03 4.665227e-03 3.694638e-03 7.416909e-03 -1.125160e-02 1.185783e-02 9.390835e-03 1.885191e-02 > Transition dipole moment: 10 -> 23 -1.464050e-02 -3.524434e-03 3.354543e-05 1.505878e-02 -3.721244e-02 -8.958220e-03 8.526399e-05 3.827562e-02 > Transition dipole moment: 10 -> 24 4.578936e-02 -1.158776e-03 -2.456278e-03 4.586984e-02 1.163850e-01 -2.945316e-03 -6.243236e-03 1.165895e-01 > Transition dipole moment: 10 -> 25 1.857136e-02 8.059517e-03 -3.232817e-02 3.814396e-02 4.720371e-02 2.048525e-02 -8.217002e-02 9.695230e-02 > Transition dipole moment: 10 -> 26 2.778182e-02 5.473419e-03 1.478138e-03 2.835441e-02 7.061436e-02 1.391205e-02 3.757053e-03 7.206974e-02 > Transition dipole moment: 10 -> 27 8.139286e-04 2.434400e-03 2.138755e-03 3.341116e-03 2.068801e-03 6.187629e-03 5.436175e-03 8.492272e-03 > Transition dipole moment: 10 -> 28 3.297779e-02 -2.895207e-03 5.110106e-03 3.349671e-02 8.382119e-02 -7.358884e-03 1.298860e-02 8.514017e-02 > Transition dipole moment: 10 -> 29 4.076807e-02 -7.711360e-03 7.471953e-03 4.215840e-02 1.036221e-01 -1.960033e-02 1.899181e-02 1.071560e-01 > Transition dipole moment: 10 -> 30 9.833539e-03 -4.184943e-05 -1.288789e-03 9.917722e-03 2.499437e-02 -1.063707e-04 -3.275775e-03 2.520834e-02 > Transition dipole moment: 10 -> 31 -3.362120e-02 -6.092087e-03 -1.147286e-03 3.418793e-02 -8.545658e-02 -1.548454e-02 -2.916110e-03 8.689707e-02 > Transition dipole moment: 10 -> 32 -4.970847e-03 -6.717978e-04 -1.305814e-03 5.183221e-03 -1.263464e-02 -1.707540e-03 -3.319049e-03 1.317444e-02 > Transition dipole moment: 10 -> 33 3.728571e-03 -6.745932e-04 3.627725e-03 5.245732e-03 9.477084e-03 -1.714645e-03 9.220758e-03 1.333332e-02 > Transition dipole moment: 10 -> 34 -3.559333e-03 -6.811495e-03 -7.299855e-03 1.059968e-02 -9.046923e-03 -1.731310e-02 -1.855438e-02 2.694170e-02 > Transition dipole moment: 10 -> 35 1.574298e-02 -1.030293e-03 3.969307e-04 1.578165e-02 4.001467e-02 -2.618745e-03 1.008897e-03 4.011296e-02 > Transition dipole moment: 10 -> 36 1.688132e-04 -1.928592e-03 -2.652220e-05 1.936148e-03 4.290804e-04 -4.901993e-03 -6.741272e-05 4.921198e-03 > Transition dipole moment: 10 -> 37 3.099609e-03 -8.626359e-04 -7.837285e-03 8.471998e-03 7.878421e-03 -2.192602e-03 -1.992039e-02 2.153367e-02 > Transition dipole moment: 10 -> 38 2.637654e-02 -2.364889e-03 -1.574362e-03 2.652910e-02 6.704249e-02 -6.010950e-03 -4.001631e-03 6.743027e-02 > Transition dipole moment: 10 -> 39 3.036469e-02 -2.155411e-03 3.146592e-03 3.060328e-02 7.717935e-02 -5.478509e-03 7.997840e-03 7.778580e-02 > Transition dipole moment: 10 -> 40 9.810195e-03 -6.242457e-03 3.064492e-04 1.163194e-02 2.493503e-02 -1.586675e-02 7.789163e-04 2.956546e-02 > Transition dipole moment: 10 -> 41 1.153040e-02 -1.389162e-03 2.846148e-03 1.195744e-02 2.930735e-02 -3.530899e-03 7.234187e-03 3.039279e-02 > Transition dipole moment: 10 -> 42 -4.838402e-03 -1.626153e-03 2.291853e-04 5.109504e-03 -1.229799e-02 -4.133269e-03 5.825311e-04 1.298707e-02 > Transition dipole moment: 10 -> 43 -4.141266e-03 -8.474870e-04 3.667808e-03 5.596529e-03 -1.052605e-02 -2.154097e-03 9.322640e-03 1.422496e-02 > Transition dipole moment: 10 -> 44 1.019615e-02 2.628754e-03 -4.931000e-04 1.054111e-02 2.591604e-02 6.681627e-03 -1.253335e-03 2.679283e-02 > Transition dipole moment: 10 -> 45 -1.302475e-03 5.840871e-04 -7.704393e-04 1.622090e-03 -3.310562e-03 1.484602e-03 -1.958262e-03 4.122942e-03 > Transition dipole moment: 10 -> 46 -1.473481e-02 -4.646570e-03 1.607530e-03 1.553349e-02 -3.745215e-02 -1.181041e-02 4.085935e-03 3.948220e-02 > Transition dipole moment: 10 -> 47 1.375406e-03 -2.356067e-03 1.171275e-03 2.968952e-03 3.495934e-03 -5.988525e-03 2.977084e-03 7.546324e-03 > Transition dipole moment: 10 -> 48 -8.886788e-03 -4.275447e-04 6.181742e-04 8.918516e-03 -2.258797e-02 -1.086710e-03 1.571242e-03 2.266861e-02 > Transition dipole moment: 10 -> 49 -4.931081e-03 -1.278339e-03 3.125103e-04 5.103663e-03 -1.253356e-02 -3.249214e-03 7.943220e-04 1.297222e-02 > Transition dipole moment: 11 -> 12 2.468812e-02 -2.617809e-02 -4.430888e-02 5.707953e-02 6.275096e-02 -6.653809e-02 -1.126220e-01 1.450817e-01 > Transition dipole moment: 11 -> 13 -2.499827e-01 -5.938407e-03 -2.563335e-03 2.500664e-01 -6.353928e-01 -1.509393e-02 -6.515349e-03 6.356054e-01 > Transition dipole moment: 11 -> 14 -1.133494e-02 1.326699e-02 1.358837e-02 2.211646e-02 -2.881055e-02 3.372133e-02 3.453819e-02 5.621444e-02 > Transition dipole moment: 11 -> 15 2.661537e-02 -8.353800e-03 -2.942092e-02 4.054324e-02 6.764953e-02 -2.123325e-02 -7.478053e-02 1.030507e-01 > Transition dipole moment: 11 -> 16 2.505557e-02 -9.007564e-04 1.656394e-02 3.004924e-02 6.368491e-02 -2.289495e-03 4.210135e-02 7.637757e-02 > Transition dipole moment: 11 -> 17 1.330736e-02 -9.675291e-03 -3.219516e-03 1.676492e-02 3.382395e-02 -2.459214e-02 -8.183196e-03 4.261218e-02 > Transition dipole moment: 11 -> 18 -5.645184e-03 1.485003e-03 -3.852384e-03 6.993869e-03 -1.434863e-02 3.774502e-03 -9.791786e-03 1.777664e-02 > Transition dipole moment: 11 -> 19 5.809931e-03 -2.311716e-04 1.100884e-03 5.917828e-03 1.476737e-02 -5.875797e-04 2.798170e-03 1.504162e-02 > Transition dipole moment: 11 -> 20 1.136666e-02 -6.309702e-03 5.550318e-03 1.413575e-02 2.889118e-02 -1.603767e-02 1.410750e-02 3.592949e-02 > Transition dipole moment: 11 -> 21 -3.456994e-02 4.235628e-03 -5.183288e-04 3.483231e-02 -8.786804e-02 1.076590e-02 -1.317461e-03 8.853492e-02 > Transition dipole moment: 11 -> 22 -6.918858e-03 -6.397780e-03 -8.927324e-03 1.298073e-02 -1.758599e-02 -1.626154e-02 -2.269100e-02 3.299373e-02 > Transition dipole moment: 11 -> 23 1.817475e-02 -2.736764e-03 -2.873622e-03 1.860293e-02 4.619562e-02 -6.956161e-03 -7.304021e-03 4.728395e-02 > Transition dipole moment: 11 -> 24 7.193297e-05 -1.915413e-03 -8.520415e-03 8.733353e-03 1.828354e-04 -4.868495e-03 -2.165674e-02 2.219797e-02 > Transition dipole moment: 11 -> 25 -1.402097e-02 -3.666806e-03 2.160234e-02 2.601334e-02 -3.563775e-02 -9.320093e-03 5.490768e-02 6.611934e-02 > Transition dipole moment: 11 -> 26 2.179281e-02 3.312668e-03 8.694496e-03 2.369588e-02 5.539181e-02 8.419964e-03 2.209921e-02 6.022892e-02 > Transition dipole moment: 11 -> 27 -1.317159e-02 1.397313e-03 -2.237541e-03 1.343316e-02 -3.347885e-02 3.551617e-03 -5.687263e-03 3.414370e-02 > Transition dipole moment: 11 -> 28 2.237155e-02 -3.971281e-03 4.005772e-03 2.307170e-02 5.686281e-02 -1.009399e-02 1.018166e-02 5.864242e-02 > Transition dipole moment: 11 -> 29 4.513981e-02 -9.757457e-03 2.230933e-03 4.623622e-02 1.147340e-01 -2.480099e-02 5.670468e-03 1.175208e-01 > Transition dipole moment: 11 -> 30 1.166870e-03 1.834409e-04 1.588124e-03 1.979236e-03 2.965889e-03 4.662603e-04 4.036610e-03 5.030718e-03 > Transition dipole moment: 11 -> 31 5.481307e-03 -3.616499e-03 -1.405227e-03 6.715538e-03 1.393209e-02 -9.192225e-03 -3.571731e-03 1.706920e-02 > Transition dipole moment: 11 -> 32 6.903994e-03 5.111455e-04 3.427783e-03 7.725030e-03 1.754820e-02 1.299203e-03 8.712557e-03 1.963507e-02 > Transition dipole moment: 11 -> 33 1.740529e-02 1.083941e-03 3.328743e-03 1.775386e-02 4.423985e-02 2.755105e-03 8.460823e-03 4.512583e-02 > Transition dipole moment: 11 -> 34 7.213017e-03 1.235035e-03 -1.041577e-04 7.318728e-03 1.833366e-02 3.139147e-03 -2.647425e-04 1.860235e-02 > Transition dipole moment: 11 -> 35 -1.587727e-02 2.640598e-03 -9.430007e-04 1.612296e-02 -4.035601e-02 6.711731e-03 -2.396869e-03 4.098049e-02 > Transition dipole moment: 11 -> 36 9.151254e-03 -3.899810e-03 2.026769e-03 1.015193e-02 2.326017e-02 -9.912331e-03 5.151533e-03 2.580365e-02 > Transition dipole moment: 11 -> 37 -6.639409e-03 3.554344e-03 3.212088e-03 8.187346e-03 -1.687570e-02 9.034244e-03 8.164315e-03 2.081016e-02 > Transition dipole moment: 11 -> 38 -1.017009e-02 2.755444e-03 1.450590e-03 1.063614e-02 -2.584980e-02 7.003642e-03 3.687034e-03 2.703437e-02 > Transition dipole moment: 11 -> 39 1.407589e-03 -4.157686e-03 2.305162e-04 4.395543e-03 3.577734e-03 -1.056779e-02 5.859138e-04 1.117236e-02 > Transition dipole moment: 11 -> 40 1.696020e-02 -2.985327e-03 3.435203e-03 1.756022e-02 4.310855e-02 -7.587946e-03 8.731418e-03 4.463363e-02 > Transition dipole moment: 11 -> 41 -1.677892e-04 9.582242e-06 4.078127e-04 4.410853e-04 -4.264777e-04 2.435563e-05 1.036557e-03 1.121127e-03 > Transition dipole moment: 11 -> 42 -4.384592e-03 1.069278e-03 -2.298364e-03 5.064630e-03 -1.114452e-02 2.717835e-03 -5.841859e-03 1.287301e-02 > Transition dipole moment: 11 -> 43 -1.575530e-03 -3.118699e-03 -3.499622e-04 3.511559e-03 -4.004597e-03 -7.926943e-03 -8.895154e-04 8.925495e-03 > Transition dipole moment: 11 -> 44 1.447900e-02 1.711329e-03 -2.843810e-03 1.485454e-02 3.680196e-02 4.349765e-03 -7.228246e-03 3.775649e-02 > Transition dipole moment: 11 -> 45 -9.700925e-03 1.576475e-04 6.890542e-05 9.702451e-03 -2.465730e-02 4.007001e-04 1.751402e-04 2.466117e-02 > Transition dipole moment: 11 -> 46 -1.456390e-02 -4.974225e-03 1.189035e-03 1.543580e-02 -3.701774e-02 -1.264322e-02 3.022227e-03 3.923389e-02 > Transition dipole moment: 11 -> 47 4.490335e-04 -3.750464e-03 7.037561e-05 3.777905e-03 1.141330e-03 -9.532730e-03 1.788770e-04 9.602478e-03 > Transition dipole moment: 11 -> 48 -2.886075e-03 3.274807e-04 4.075269e-04 2.933045e-03 -7.335672e-03 8.323731e-04 1.035830e-03 7.455057e-03 > Transition dipole moment: 11 -> 49 5.627512e-03 5.316910e-04 -4.414035e-04 5.669781e-03 1.430371e-02 1.351424e-03 -1.121936e-03 1.441115e-02 > Transition dipole moment: 12 -> 13 1.310739e-01 -1.160314e-02 -2.060633e-02 1.331902e-01 3.331567e-01 -2.949224e-02 -5.237607e-02 3.385357e-01 > Transition dipole moment: 12 -> 14 1.519134e-02 3.020800e-03 -6.531976e-02 6.713101e-02 3.861254e-02 7.678108e-03 -1.660263e-01 1.706300e-01 > Transition dipole moment: 12 -> 15 -1.089860e-01 1.285681e-02 8.373716e-02 1.380404e-01 -2.770148e-01 3.267876e-02 2.128387e-01 3.508638e-01 > Transition dipole moment: 12 -> 16 -4.014138e-02 -1.127849e-02 -1.679255e-02 4.495025e-02 -1.020292e-01 -2.866708e-02 -4.268242e-02 1.142522e-01 > Transition dipole moment: 12 -> 17 -4.856918e-03 -1.124289e-02 7.460254e-03 1.434042e-02 -1.234506e-02 -2.857658e-02 1.896208e-02 3.644972e-02 > Transition dipole moment: 12 -> 18 -5.382842e-02 2.974512e-03 -8.573066e-04 5.391736e-02 -1.368182e-01 7.560458e-03 -2.179056e-03 1.370443e-01 > Transition dipole moment: 12 -> 19 8.434854e-03 1.647469e-02 2.148222e-02 2.835574e-02 2.143926e-02 4.187449e-02 5.460238e-02 7.207312e-02 > Transition dipole moment: 12 -> 20 -6.010568e-02 -4.937613e-03 3.926793e-04 6.030943e-02 -1.527734e-01 -1.255016e-02 9.980915e-04 1.532913e-01 > Transition dipole moment: 12 -> 21 9.202447e-03 -3.246232e-03 4.379591e-03 1.069598e-02 2.339029e-02 -8.251102e-03 1.113181e-02 2.718646e-02 > Transition dipole moment: 12 -> 22 -7.073082e-02 2.406478e-03 3.661724e-02 7.968351e-02 -1.797798e-01 6.116659e-03 9.307175e-02 2.025353e-01 > Transition dipole moment: 12 -> 23 -2.869524e-02 -1.280162e-02 2.104837e-02 3.781973e-02 -7.293604e-02 -3.253847e-02 5.349962e-02 9.612818e-02 > Transition dipole moment: 12 -> 24 -2.001031e-02 -5.394854e-03 -1.444702e-02 2.526328e-02 -5.086115e-02 -1.371235e-02 -3.672067e-02 6.421287e-02 > Transition dipole moment: 12 -> 25 8.695825e-03 6.084226e-03 7.628207e-03 1.306999e-02 2.210259e-02 1.546456e-02 1.938897e-02 3.322061e-02 > Transition dipole moment: 12 -> 26 -5.340205e-02 -1.394749e-02 -1.756204e-02 5.792009e-02 -1.357345e-01 -3.545099e-02 -4.463827e-02 1.472182e-01 > Transition dipole moment: 12 -> 27 -4.315325e-02 -3.167982e-04 1.766728e-03 4.319057e-02 -1.096847e-01 -8.052208e-04 4.490576e-03 1.097795e-01 > Transition dipole moment: 12 -> 28 -5.481045e-02 4.746360e-03 -3.832957e-03 5.514893e-02 -1.393143e-01 1.206405e-02 -9.742408e-03 1.401746e-01 > Transition dipole moment: 12 -> 29 -3.840168e-02 3.395780e-03 9.272051e-04 3.856268e-02 -9.760735e-02 8.631213e-03 2.356721e-03 9.801656e-02 > Transition dipole moment: 12 -> 30 -6.955698e-04 1.642701e-03 -1.438653e-03 2.291725e-03 -1.767962e-03 4.175329e-03 -3.656692e-03 5.824986e-03 > Transition dipole moment: 12 -> 31 -6.692786e-03 8.786419e-04 1.974070e-03 7.032948e-03 -1.701137e-02 2.233286e-03 5.017585e-03 1.787597e-02 > Transition dipole moment: 12 -> 32 -5.796082e-03 -8.788271e-04 -3.959117e-03 7.074002e-03 -1.473217e-02 -2.233756e-03 -1.006307e-02 1.798032e-02 > Transition dipole moment: 12 -> 33 -1.632946e-02 3.429948e-04 1.297282e-03 1.638450e-02 -4.150535e-02 8.718059e-04 3.297363e-03 4.164525e-02 > Transition dipole moment: 12 -> 34 1.102074e-02 1.799280e-03 -7.818812e-03 1.363188e-02 2.801194e-02 4.573315e-03 -1.987344e-02 3.464878e-02 > Transition dipole moment: 12 -> 35 1.226931e-02 1.142864e-03 -8.629751e-03 1.504376e-02 3.118549e-02 2.904872e-03 -2.193464e-02 3.823744e-02 > Transition dipole moment: 12 -> 36 1.380837e-02 8.812592e-04 2.407040e-03 1.404427e-02 3.509739e-02 2.239938e-03 6.118088e-03 3.569699e-02 > Transition dipole moment: 12 -> 37 7.222296e-02 -1.528327e-02 9.720036e-03 7.445948e-02 1.835725e-01 -3.884621e-02 2.470587e-02 1.892572e-01 > Transition dipole moment: 12 -> 38 1.090943e-03 4.697155e-04 -5.168850e-03 5.303565e-03 2.772901e-03 1.193898e-03 -1.313791e-02 1.348032e-02 > Transition dipole moment: 12 -> 39 1.607127e-02 -5.847199e-04 1.373339e-03 1.614043e-02 4.084909e-02 -1.486210e-03 3.490680e-03 4.102490e-02 > Transition dipole moment: 12 -> 40 3.894438e-03 -6.079537e-04 -3.370364e-03 5.186098e-03 9.898677e-03 -1.545264e-03 -8.566612e-03 1.318175e-02 > Transition dipole moment: 12 -> 41 -1.879760e-03 -1.555950e-04 -7.366602e-04 2.024939e-03 -4.777875e-03 -3.954830e-04 -1.872404e-03 5.146882e-03 > Transition dipole moment: 12 -> 42 1.251716e-02 -1.686087e-03 2.514780e-03 1.287813e-02 3.181545e-02 -4.285608e-03 6.391935e-03 3.273295e-02 > Transition dipole moment: 12 -> 43 -8.957931e-03 1.664491e-03 3.075860e-03 9.616443e-03 -2.276879e-02 4.230715e-03 7.818059e-03 2.444256e-02 > Transition dipole moment: 12 -> 44 1.426190e-02 2.155471e-03 -8.977422e-04 1.445177e-02 3.625013e-02 5.478661e-03 -2.281834e-03 3.673274e-02 > Transition dipole moment: 12 -> 45 -1.408496e-02 -2.116705e-03 6.421995e-04 1.425760e-02 -3.580041e-02 -5.380128e-03 1.632309e-03 3.623920e-02 > Transition dipole moment: 12 -> 46 1.422313e-03 1.053215e-03 -1.362366e-04 1.775048e-03 3.615159e-03 2.677007e-03 -3.462789e-04 4.511723e-03 > Transition dipole moment: 12 -> 47 -4.449936e-03 1.201306e-03 6.929099e-05 4.609758e-03 -1.131061e-02 3.053417e-03 1.761202e-04 1.171684e-02 > Transition dipole moment: 12 -> 48 -2.756780e-03 -3.393421e-05 5.217670e-04 2.805927e-03 -7.007037e-03 -8.625218e-05 1.326200e-03 7.131957e-03 > Transition dipole moment: 12 -> 49 1.724654e-03 4.254552e-05 -1.566402e-03 2.330205e-03 4.383633e-03 1.081399e-04 -3.981398e-03 5.922792e-03 > Transition dipole moment: 13 -> 14 -8.195394e-02 1.046623e-02 2.077835e-03 8.264567e-02 -2.083062e-01 2.660250e-02 5.281330e-03 2.100644e-01 > Transition dipole moment: 13 -> 15 -2.294877e-01 -1.692450e-02 -1.581836e-01 2.792366e-01 -5.832997e-01 -4.301779e-02 -4.020627e-01 7.097489e-01 > Transition dipole moment: 13 -> 16 1.062796e-01 6.057775e-03 3.197609e-02 1.111508e-01 2.701357e-01 1.539733e-02 8.127512e-02 2.825173e-01 > Transition dipole moment: 13 -> 17 6.613794e-02 1.017174e-02 3.137931e-02 7.390773e-02 1.681059e-01 2.585400e-02 7.975827e-02 1.878548e-01 > Transition dipole moment: 13 -> 18 3.421177e-02 -1.276144e-02 5.900791e-03 3.698809e-02 8.695766e-02 -3.243635e-02 1.499832e-02 9.401436e-02 > Transition dipole moment: 13 -> 19 -7.066600e-02 2.076518e-03 -3.000155e-02 7.679902e-02 -1.796151e-01 5.277983e-03 -7.625636e-02 1.952037e-01 > Transition dipole moment: 13 -> 20 2.769280e-02 1.059258e-02 1.148017e-02 3.179447e-02 7.038810e-02 2.692366e-02 2.917969e-02 8.081350e-02 > Transition dipole moment: 13 -> 21 5.795866e-02 -1.963724e-02 1.739427e-02 6.361908e-02 1.473162e-01 -4.991290e-02 4.421183e-02 1.617036e-01 > Transition dipole moment: 13 -> 22 -1.490493e-02 -1.769212e-02 -2.898063e-02 3.708160e-02 -3.788456e-02 -4.496890e-02 -7.366142e-02 9.425204e-02 > Transition dipole moment: 13 -> 23 2.355439e-02 -3.870647e-03 -1.485623e-02 2.811581e-02 5.986929e-02 -9.838204e-03 -3.776078e-02 7.146327e-02 > Transition dipole moment: 13 -> 24 -4.700389e-03 1.924993e-04 3.540976e-03 5.888057e-03 -1.194720e-02 4.892844e-04 9.000264e-03 1.496595e-02 > Transition dipole moment: 13 -> 25 9.084532e-02 -2.312188e-03 2.313614e-02 9.377366e-02 2.309058e-01 -5.876996e-03 5.880621e-02 2.383489e-01 > Transition dipole moment: 13 -> 26 -2.022370e-02 -7.648066e-04 -1.322404e-03 2.028131e-02 -5.140352e-02 -1.943945e-03 -3.361216e-03 5.154996e-02 > Transition dipole moment: 13 -> 27 2.115079e-03 -3.950534e-03 -4.358219e-03 6.250948e-03 5.375996e-03 -1.004126e-02 -1.107749e-02 1.588833e-02 > Transition dipole moment: 13 -> 28 2.012547e-04 1.218139e-03 -6.523689e-03 6.639494e-03 5.115386e-04 3.096201e-03 -1.658157e-02 1.687591e-02 > Transition dipole moment: 13 -> 29 -6.433178e-03 3.191495e-03 1.232180e-03 7.286267e-03 -1.635151e-02 8.111973e-03 3.131891e-03 1.851985e-02 > Transition dipole moment: 13 -> 30 1.623455e-02 3.321429e-03 1.380226e-03 1.662821e-02 4.126411e-02 8.442232e-03 3.508184e-03 4.226471e-02 > Transition dipole moment: 13 -> 31 -5.143436e-02 -8.168640e-03 -2.517059e-03 5.213977e-02 -1.307331e-01 -2.076262e-02 -6.397726e-03 1.325261e-01 > Transition dipole moment: 13 -> 32 -1.403641e-02 -5.364624e-03 4.066920e-03 1.556727e-02 -3.567700e-02 -1.363552e-02 1.033708e-02 3.956806e-02 > Transition dipole moment: 13 -> 33 3.977144e-03 -7.089931e-04 7.278198e-04 4.104883e-03 1.010889e-02 -1.802081e-03 1.849934e-03 1.043357e-02 > Transition dipole moment: 13 -> 34 3.871532e-02 4.967287e-03 1.583802e-02 4.212354e-02 9.840454e-02 1.262559e-02 4.025623e-02 1.070674e-01 > Transition dipole moment: 13 -> 35 -1.426372e-02 6.657003e-04 1.750037e-03 1.438609e-02 -3.625477e-02 1.692042e-03 4.448152e-03 3.656579e-02 > Transition dipole moment: 13 -> 36 1.645191e-02 1.428260e-03 5.082496e-03 1.727823e-02 4.181660e-02 3.630277e-03 1.291842e-02 4.391688e-02 > Transition dipole moment: 13 -> 37 -2.902738e-03 4.273155e-03 7.437325e-03 9.055360e-03 -7.378026e-03 1.086128e-02 1.890380e-02 2.301644e-02 > Transition dipole moment: 13 -> 38 1.155776e-02 2.326454e-03 1.024362e-02 1.561813e-02 2.937691e-02 5.913258e-03 2.603669e-02 3.969734e-02 > Transition dipole moment: 13 -> 39 -8.856106e-03 9.343876e-04 -1.543988e-03 9.038119e-03 -2.250998e-02 2.374977e-03 -3.924428e-03 2.297261e-02 > Transition dipole moment: 13 -> 40 -2.685519e-03 2.976602e-03 2.037124e-03 4.496893e-03 -6.825910e-03 7.565770e-03 5.177854e-03 1.142996e-02 > Transition dipole moment: 13 -> 41 6.755632e-03 -1.734132e-03 3.187781e-03 7.668620e-03 1.717111e-02 -4.407724e-03 8.102532e-03 1.949169e-02 > Transition dipole moment: 13 -> 42 3.629136e-03 -5.408105e-03 -1.118308e-03 6.608241e-03 9.224347e-03 -1.374604e-02 -2.842457e-03 1.679648e-02 > Transition dipole moment: 13 -> 43 -3.870151e-04 -1.371882e-03 -4.885034e-03 5.088752e-03 -9.836945e-04 -3.486977e-03 -1.241652e-02 1.293432e-02 > Transition dipole moment: 13 -> 44 -5.665368e-03 -1.615887e-03 -1.245565e-03 6.021537e-03 -1.439993e-02 -4.107176e-03 -3.165910e-03 1.530522e-02 > Transition dipole moment: 13 -> 45 -1.126588e-02 -1.494760e-03 -2.909525e-03 1.173114e-02 -2.863500e-02 -3.799303e-03 -7.395277e-03 2.981758e-02 > Transition dipole moment: 13 -> 46 -7.850292e-03 1.293505e-03 -2.243494e-03 8.266408e-03 -1.995346e-02 3.287762e-03 -5.702394e-03 2.101112e-02 > Transition dipole moment: 13 -> 47 7.793456e-03 -6.745051e-04 -5.001200e-04 7.838561e-03 1.980899e-02 -1.714421e-03 -1.271178e-03 1.992364e-02 > Transition dipole moment: 13 -> 48 -1.705309e-02 -6.999854e-04 -8.076165e-05 1.706764e-02 -4.334463e-02 -1.779186e-03 -2.052757e-04 4.338162e-02 > Transition dipole moment: 13 -> 49 -9.465682e-03 -8.932680e-04 5.196289e-04 9.521926e-03 -2.405937e-02 -2.270461e-03 1.320765e-03 2.420233e-02 > Transition dipole moment: 14 -> 15 8.024308e-02 3.921304e-02 3.801959e-02 9.706752e-02 2.039576e-01 9.966962e-02 9.663617e-02 2.467211e-01 > Transition dipole moment: 14 -> 16 6.722884e-02 1.731078e-02 -1.683784e-02 7.143454e-02 1.708787e-01 4.399963e-02 -4.279752e-02 1.815685e-01 > Transition dipole moment: 14 -> 17 1.008133e-01 4.400867e-02 1.423938e-02 1.109182e-01 2.562420e-01 1.118589e-01 3.619291e-02 2.819261e-01 > Transition dipole moment: 14 -> 18 8.787884e-02 -4.502495e-02 4.794498e-03 9.885810e-02 2.233658e-01 -1.144420e-01 1.218640e-02 2.512723e-01 > Transition dipole moment: 14 -> 19 -4.710978e-02 -2.609839e-02 -1.958857e-02 5.730768e-02 -1.197412e-01 -6.633551e-02 -4.978920e-02 1.456616e-01 > Transition dipole moment: 14 -> 20 2.828656e-02 -2.749222e-02 -4.151089e-02 5.726347e-02 7.189727e-02 -6.987826e-02 -1.055102e-01 1.455493e-01 > Transition dipole moment: 14 -> 21 3.235725e-02 4.397623e-02 2.264183e-02 5.910629e-02 8.224394e-02 1.117765e-01 5.754981e-02 1.502332e-01 > Transition dipole moment: 14 -> 22 6.944398e-02 4.515376e-02 3.521007e-02 9.000599e-02 1.765090e-01 1.147694e-01 8.949510e-02 2.287724e-01 > Transition dipole moment: 14 -> 23 -2.189434e-02 -5.370040e-04 3.574607e-02 4.192174e-02 -5.564987e-02 -1.364928e-03 9.085747e-02 1.065545e-01 > Transition dipole moment: 14 -> 24 -1.386106e-01 5.736196e-03 -1.212314e-02 1.392580e-01 -3.523131e-01 1.457996e-02 -3.081396e-02 3.539585e-01 > Transition dipole moment: 14 -> 25 -2.263081e-02 -1.111596e-03 3.394138e-04 2.266063e-02 -5.752179e-02 -2.825395e-03 8.627039e-04 5.759760e-02 > Transition dipole moment: 14 -> 26 -6.570772e-02 -2.775535e-02 -1.070587e-02 7.212821e-02 -1.670124e-01 -7.054707e-02 -2.721161e-02 1.833317e-01 > Transition dipole moment: 14 -> 27 1.169514e-02 -2.693540e-02 9.828628e-04 2.938125e-02 2.972608e-02 -6.846296e-02 2.498188e-03 7.467970e-02 > Transition dipole moment: 14 -> 28 7.788966e-02 3.662397e-03 1.697182e-03 7.799418e-02 1.979758e-01 9.308886e-03 4.313808e-03 1.982415e-01 > Transition dipole moment: 14 -> 29 1.682841e-02 -8.297615e-03 1.416597e-02 2.351001e-02 4.277355e-02 -2.109044e-02 3.600632e-02 5.975649e-02 > Transition dipole moment: 14 -> 30 -3.126606e-02 1.244498e-02 -1.031822e-02 3.519815e-02 -7.947042e-02 3.163200e-02 -2.622630e-02 8.946479e-02 > Transition dipole moment: 14 -> 31 1.807088e-02 -3.736727e-03 7.011577e-03 1.974037e-02 4.593160e-02 -9.497815e-03 1.782165e-02 5.017502e-02 > Transition dipole moment: 14 -> 32 9.858868e-04 5.878780e-03 4.894555e-05 5.961075e-03 2.505875e-03 1.494237e-02 1.244072e-04 1.515155e-02 > Transition dipole moment: 14 -> 33 -7.500549e-03 6.147998e-03 -7.644483e-03 1.234886e-02 -1.906450e-02 1.562665e-02 -1.943034e-02 3.138767e-02 > Transition dipole moment: 14 -> 34 7.153077e-03 -1.389077e-02 -5.741421e-03 1.664584e-02 1.818131e-02 -3.530683e-02 -1.459324e-02 4.230951e-02 > Transition dipole moment: 14 -> 35 -5.747445e-02 -5.728085e-03 -1.848877e-02 6.064617e-02 -1.460855e-01 -1.455934e-02 -4.699377e-02 1.541472e-01 > Transition dipole moment: 14 -> 36 1.502730e-03 -5.333780e-03 -1.445484e-03 5.726852e-03 3.819561e-03 -1.355712e-02 -3.674055e-03 1.455621e-02 > Transition dipole moment: 14 -> 37 -3.931165e-02 3.899798e-03 -2.090869e-02 4.469662e-02 -9.992027e-02 9.912301e-03 -5.314460e-02 1.136075e-01 > Transition dipole moment: 14 -> 38 -8.713533e-03 -4.706856e-03 -1.039571e-02 1.435796e-02 -2.214760e-02 -1.196364e-02 -2.642326e-02 3.649429e-02 > Transition dipole moment: 14 -> 39 8.586779e-03 4.927261e-03 1.008772e-02 1.413410e-02 2.182542e-02 1.252385e-02 2.564042e-02 3.592530e-02 > Transition dipole moment: 14 -> 40 -3.953906e-02 -4.131834e-03 -1.362368e-02 4.202397e-02 -1.004983e-01 -1.050208e-02 -3.462796e-02 1.068143e-01 > Transition dipole moment: 14 -> 41 9.356664e-03 -1.818112e-03 1.136111e-03 9.599137e-03 2.378227e-02 -4.621180e-03 2.887708e-03 2.439858e-02 > Transition dipole moment: 14 -> 42 -2.786802e-03 3.595068e-03 2.385342e-03 5.136209e-03 -7.083346e-03 9.137754e-03 6.062936e-03 1.305494e-02 > Transition dipole moment: 14 -> 43 1.621047e-02 1.262647e-03 1.077706e-02 1.950689e-02 4.120292e-02 3.209328e-03 2.739257e-02 4.958159e-02 > Transition dipole moment: 14 -> 44 -6.539825e-03 -3.200133e-04 3.408584e-03 7.381745e-03 -1.662258e-02 -8.133929e-04 8.663758e-03 1.876253e-02 > Transition dipole moment: 14 -> 45 7.724179e-03 1.754416e-03 2.854208e-03 8.419467e-03 1.963291e-02 4.459282e-03 7.254674e-03 2.140015e-02 > Transition dipole moment: 14 -> 46 1.054621e-04 -1.062976e-03 -1.208500e-03 1.612921e-03 2.680579e-04 -2.701815e-03 -3.071702e-03 4.099636e-03 > Transition dipole moment: 14 -> 47 -2.502661e-03 1.759735e-03 2.112197e-03 3.717709e-03 -6.361131e-03 4.472802e-03 5.368670e-03 9.449475e-03 > Transition dipole moment: 14 -> 48 8.093137e-04 -3.973217e-04 8.066529e-04 1.209769e-03 2.057071e-03 -1.009891e-03 2.050307e-03 3.074928e-03 > Transition dipole moment: 14 -> 49 2.012224e-03 -6.232535e-04 -5.251962e-04 2.171019e-03 5.114565e-03 -1.584153e-03 -1.334916e-03 5.518181e-03 > Transition dipole moment: 15 -> 16 2.680401e-01 4.375193e-02 7.307625e-02 2.812470e-01 6.812901e-01 1.112063e-01 1.857413e-01 7.148586e-01 > Transition dipole moment: 15 -> 17 -1.376373e-01 6.710331e-02 1.028740e-02 1.534689e-01 -3.498392e-01 1.705596e-01 2.614796e-02 3.900792e-01 > Transition dipole moment: 15 -> 18 7.209209e-02 -5.473697e-02 -5.267822e-03 9.067058e-02 1.832398e-01 -1.391275e-01 -1.338947e-02 2.304617e-01 > Transition dipole moment: 15 -> 19 -1.005253e-01 -3.237950e-04 -2.477184e-02 1.035330e-01 -2.555100e-01 -8.230049e-04 -6.296376e-02 2.631548e-01 > Transition dipole moment: 15 -> 20 8.637383e-02 2.190559e-02 3.601462e-02 9.611111e-02 2.195404e-01 5.567848e-02 9.154006e-02 2.442901e-01 > Transition dipole moment: 15 -> 21 4.157308e-03 -2.027842e-02 -1.374025e-02 2.484537e-02 1.056683e-02 -5.154262e-02 -3.492425e-02 6.315064e-02 > Transition dipole moment: 15 -> 22 -1.678204e-01 -1.352898e-02 1.009666e-02 1.686673e-01 -4.265571e-01 -3.438725e-02 2.566315e-02 4.287097e-01 > Transition dipole moment: 15 -> 23 4.884225e-02 2.398400e-03 -3.892804e-02 6.250368e-02 1.241446e-01 6.096125e-03 -9.894524e-02 1.588685e-01 > Transition dipole moment: 15 -> 24 2.508903e-02 9.541013e-03 1.788338e-03 2.690146e-02 6.376996e-02 2.425084e-02 4.545504e-03 6.837670e-02 > Transition dipole moment: 15 -> 25 -9.076687e-03 -1.999978e-03 2.078533e-02 2.276875e-02 -2.307064e-02 -5.083437e-03 5.283104e-02 5.787240e-02 > Transition dipole moment: 15 -> 26 -3.097263e-02 2.016699e-03 -2.246128e-03 3.111938e-02 -7.872458e-02 5.125938e-03 -5.709090e-03 7.909759e-02 > Transition dipole moment: 15 -> 27 2.977975e-02 -1.430295e-02 -6.300421e-03 3.363188e-02 7.569259e-02 -3.635447e-02 -1.601408e-02 8.548372e-02 > Transition dipole moment: 15 -> 28 4.471640e-02 -1.363020e-03 -1.865275e-02 4.846999e-02 1.136578e-01 -3.464451e-03 -4.741058e-02 1.231984e-01 > Transition dipole moment: 15 -> 29 -5.942571e-02 4.547157e-03 1.029262e-02 6.048164e-02 -1.510451e-01 1.155772e-02 2.616125e-02 1.537290e-01 > Transition dipole moment: 15 -> 30 -3.951056e-02 3.079988e-03 4.096148e-05 3.963045e-02 -1.004259e-01 7.828550e-03 1.041137e-04 1.007306e-01 > Transition dipole moment: 15 -> 31 2.213137e-02 1.130608e-03 2.365333e-02 3.241228e-02 5.625235e-02 2.873720e-03 6.012079e-02 8.238383e-02 > Transition dipole moment: 15 -> 32 5.551263e-02 -4.634460e-03 2.328545e-02 6.037668e-02 1.410991e-01 -1.177962e-02 5.918573e-02 1.534622e-01 > Transition dipole moment: 15 -> 33 -1.391935e-02 6.862417e-03 2.045327e-02 2.567445e-02 -3.537947e-02 1.744253e-02 5.198703e-02 6.525794e-02 > Transition dipole moment: 15 -> 34 1.853458e-02 1.975128e-02 3.628885e-02 4.528272e-02 4.711020e-02 5.020276e-02 9.223708e-02 1.150972e-01 > Transition dipole moment: 15 -> 35 -1.406715e-02 8.514722e-03 -4.927938e-03 1.716595e-02 -3.575513e-02 2.164227e-02 -1.252557e-02 4.363150e-02 > Transition dipole moment: 15 -> 36 2.965474e-02 1.177579e-03 1.507657e-02 3.328803e-02 7.537484e-02 2.993107e-03 3.832082e-02 8.460975e-02 > Transition dipole moment: 15 -> 37 1.990722e-02 -3.261455e-03 2.025577e-02 2.858725e-02 5.059912e-02 -8.289792e-03 5.148503e-02 7.266155e-02 > Transition dipole moment: 15 -> 38 5.954120e-02 -4.586223e-03 2.346309e-02 6.416155e-02 1.513387e-01 -1.165702e-02 5.963723e-02 1.630824e-01 > Transition dipole moment: 15 -> 39 1.594573e-02 -2.850457e-03 -4.167631e-04 1.620386e-02 4.053000e-02 -7.245142e-03 -1.059306e-03 4.118611e-02 > Transition dipole moment: 15 -> 40 1.569114e-02 -3.607498e-04 5.188352e-03 1.653061e-02 3.988291e-02 -9.169346e-04 1.318748e-02 4.201662e-02 > Transition dipole moment: 15 -> 41 1.559522e-02 -1.356488e-03 6.747173e-03 1.704627e-02 3.963910e-02 -3.447849e-03 1.714961e-02 4.332730e-02 > Transition dipole moment: 15 -> 42 -1.512894e-02 2.007158e-03 -4.045602e-03 1.578862e-02 -3.845395e-02 5.101688e-03 -1.028290e-02 4.013068e-02 > Transition dipole moment: 15 -> 43 -1.225053e-02 -5.055848e-04 -9.798586e-03 1.569533e-02 -3.113776e-02 -1.285069e-03 -2.490553e-02 3.989357e-02 > Transition dipole moment: 15 -> 44 9.761915e-03 1.099638e-03 -4.379799e-03 1.075578e-02 2.481232e-02 2.795002e-03 -1.113234e-02 2.733848e-02 > Transition dipole moment: 15 -> 45 5.564838e-03 7.330713e-04 -3.297752e-03 6.509991e-03 1.414441e-02 1.863282e-03 -8.382051e-03 1.654675e-02 > Transition dipole moment: 15 -> 46 8.581856e-03 7.245614e-04 -2.696040e-03 9.024515e-03 2.181291e-02 1.841652e-03 -6.852652e-03 2.293803e-02 > Transition dipole moment: 15 -> 47 -6.389687e-03 8.304984e-04 -6.223532e-04 6.473418e-03 -1.624097e-02 2.110917e-03 -1.581864e-03 1.645379e-02 > Transition dipole moment: 15 -> 48 -4.129471e-03 -1.339755e-04 1.541024e-03 4.409675e-03 -1.049607e-02 -3.405318e-04 3.916893e-03 1.120828e-02 > Transition dipole moment: 15 -> 49 2.356945e-03 -2.354851e-04 3.055503e-03 3.866102e-03 5.990758e-03 -5.985436e-04 7.766316e-03 9.826653e-03 > Transition dipole moment: 16 -> 17 -2.206263e-01 6.745073e-02 2.160873e-02 2.317164e-01 -5.607763e-01 1.714427e-01 5.492393e-02 5.889646e-01 > Transition dipole moment: 16 -> 18 1.557039e-01 -5.802200e-02 -8.828608e-04 1.661657e-01 3.957599e-01 -1.474772e-01 -2.244009e-03 4.223511e-01 > Transition dipole moment: 16 -> 19 1.344358e-01 9.180972e-03 2.888682e-02 1.378105e-01 3.417018e-01 2.333571e-02 7.342298e-02 3.502794e-01 > Transition dipole moment: 16 -> 20 -4.323947e-02 -6.294454e-02 -8.934988e-02 1.175375e-01 -1.099038e-01 -1.599891e-01 -2.271048e-01 2.987506e-01 > Transition dipole moment: 16 -> 21 -5.601763e-02 2.726373e-02 4.002907e-02 7.405141e-02 -1.423826e-01 6.929751e-02 1.017438e-01 1.882200e-01 > Transition dipole moment: 16 -> 22 2.956847e-02 2.175935e-02 4.051914e-02 5.467691e-02 7.515558e-02 5.530676e-02 1.029894e-01 1.389749e-01 > Transition dipole moment: 16 -> 23 6.526998e-02 1.117363e-02 1.473914e-02 6.783998e-02 1.658998e-01 2.840054e-02 3.746316e-02 1.724321e-01 > Transition dipole moment: 16 -> 24 1.503338e-02 7.108856e-03 -2.328145e-02 2.861056e-02 3.821106e-02 1.806891e-02 -5.917555e-02 7.272081e-02 > Transition dipole moment: 16 -> 25 -1.232285e-02 -1.337602e-03 -9.925762e-03 1.587963e-02 -3.132158e-02 -3.399845e-03 -2.522878e-02 4.036200e-02 > Transition dipole moment: 16 -> 26 -4.474311e-02 -2.908952e-03 -4.234492e-03 4.503708e-02 -1.137257e-01 -7.393821e-03 -1.076301e-02 1.144729e-01 > Transition dipole moment: 16 -> 27 4.901611e-02 -1.636442e-02 -1.773102e-03 5.170606e-02 1.245865e-01 -4.159421e-02 -4.506777e-03 1.314237e-01 > Transition dipole moment: 16 -> 28 8.077119e-02 1.952299e-03 -1.083518e-02 8.151808e-02 2.052999e-01 4.962249e-03 -2.754029e-02 2.071983e-01 > Transition dipole moment: 16 -> 29 -6.859228e-02 2.690806e-03 1.180437e-02 6.965260e-02 -1.743442e-01 6.839349e-03 3.000371e-02 1.770393e-01 > Transition dipole moment: 16 -> 30 2.354154e-02 8.303122e-03 4.124437e-03 2.530133e-02 5.983665e-02 2.110444e-02 1.048328e-02 6.430957e-02 > Transition dipole moment: 16 -> 31 -3.953344e-02 1.694966e-04 1.163040e-03 3.955090e-02 -1.004840e-01 4.308175e-04 2.956153e-03 1.005284e-01 > Transition dipole moment: 16 -> 32 -1.986446e-02 1.106570e-03 -2.329387e-02 3.063374e-02 -5.049044e-02 2.812620e-03 -5.920713e-02 7.786322e-02 > Transition dipole moment: 16 -> 33 -1.232381e-02 5.087798e-03 6.940532e-03 1.503107e-02 -3.132402e-02 1.293190e-02 1.764108e-02 3.820518e-02 > Transition dipole moment: 16 -> 34 -1.883409e-02 8.376497e-04 -8.983210e-03 2.088355e-02 -4.787149e-02 2.129094e-03 -2.283305e-02 5.308070e-02 > Transition dipole moment: 16 -> 35 4.575987e-02 -3.584130e-03 2.726238e-02 5.338585e-02 1.163100e-01 -9.109951e-03 6.929406e-02 1.356933e-01 > Transition dipole moment: 16 -> 36 -6.617367e-03 2.666948e-03 -9.025684e-03 1.150500e-02 -1.681967e-02 6.778706e-03 -2.294101e-02 2.924281e-02 > Transition dipole moment: 16 -> 37 1.638244e-03 -4.041181e-03 -1.711962e-03 4.684634e-03 4.164001e-03 -1.027166e-02 -4.351373e-03 1.190715e-02 > Transition dipole moment: 16 -> 38 -3.822801e-02 4.880433e-03 -2.047061e-02 4.363766e-02 -9.716594e-02 1.240482e-02 -5.203112e-02 1.109159e-01 > Transition dipole moment: 16 -> 39 -1.535519e-02 3.220664e-03 -2.636067e-03 1.590922e-02 -3.902901e-02 8.186113e-03 -6.700216e-03 4.043722e-02 > Transition dipole moment: 16 -> 40 7.808337e-03 1.048141e-03 -3.490974e-03 8.617171e-03 1.984682e-02 2.664109e-03 -8.873173e-03 2.190267e-02 > Transition dipole moment: 16 -> 41 7.943366e-03 -8.230422e-05 5.084319e-03 9.431550e-03 2.019003e-02 -2.091965e-04 1.292305e-02 2.397261e-02 > Transition dipole moment: 16 -> 42 1.736810e-02 -3.254533e-03 6.430965e-03 1.880426e-02 4.414532e-02 -8.272200e-03 1.634588e-02 4.779567e-02 > Transition dipole moment: 16 -> 43 -5.951057e-04 1.089305e-03 5.804804e-03 5.936032e-03 -1.512608e-03 2.768738e-03 1.475434e-02 1.508789e-02 > Transition dipole moment: 16 -> 44 -6.602443e-05 -1.170849e-04 2.189687e-03 2.193808e-03 -1.678174e-04 -2.976001e-04 5.565629e-03 5.576106e-03 > Transition dipole moment: 16 -> 45 -1.261227e-02 -9.476233e-04 3.244122e-03 1.305725e-02 -3.205721e-02 -2.408619e-03 8.245737e-03 3.318822e-02 > Transition dipole moment: 16 -> 46 -2.350948e-03 -5.479712e-04 1.397070e-03 2.789092e-03 -5.975515e-03 -1.392804e-03 3.550999e-03 7.089166e-03 > Transition dipole moment: 16 -> 47 4.613212e-03 5.832317e-04 -1.075386e-06 4.649934e-03 1.172562e-02 1.482428e-03 -2.733358e-06 1.181896e-02 > Transition dipole moment: 16 -> 48 -1.288754e-02 -4.311456e-05 6.152273e-03 1.428079e-02 -3.275686e-02 -1.095863e-04 1.563752e-02 3.629815e-02 > Transition dipole moment: 16 -> 49 2.586060e-03 1.281629e-04 -3.637425e-03 4.464862e-03 6.573110e-03 3.257577e-04 -9.245414e-03 1.134855e-02 > Transition dipole moment: 17 -> 18 2.360340e-01 -5.841530e-02 1.047453e-01 2.647564e-01 5.999387e-01 -1.484769e-01 2.662360e-01 6.729438e-01 > Transition dipole moment: 17 -> 19 -2.692087e-03 2.329788e-02 -3.380410e-03 2.369527e-02 -6.842603e-03 5.921731e-02 -8.592147e-03 6.022737e-02 > Transition dipole moment: 17 -> 20 -4.686935e-02 1.781558e-02 -5.029056e-03 5.039268e-02 -1.191300e-01 4.528269e-02 -1.278259e-02 1.280854e-01 > Transition dipole moment: 17 -> 21 6.971870e-02 -1.983788e-02 3.088719e-02 7.879250e-02 1.772073e-01 -5.042288e-02 7.850741e-02 2.002706e-01 > Transition dipole moment: 17 -> 22 3.257073e-02 -1.654083e-02 4.311362e-02 5.650873e-02 8.278656e-02 -4.204262e-02 1.095839e-01 1.436309e-01 > Transition dipole moment: 17 -> 23 5.188455e-02 9.450603e-04 2.116420e-02 5.604304e-02 1.318774e-01 2.402104e-03 5.379404e-02 1.424472e-01 > Transition dipole moment: 17 -> 24 4.945408e-04 7.229544e-03 1.024969e-02 1.255257e-02 1.256998e-03 1.837567e-02 2.605211e-02 3.190545e-02 > Transition dipole moment: 17 -> 25 3.614141e-03 -8.049151e-03 1.341587e-02 1.605728e-02 9.186233e-03 -2.045890e-02 3.409974e-02 4.081355e-02 > Transition dipole moment: 17 -> 26 -1.887156e-02 1.352905e-02 -7.964246e-03 2.454791e-02 -4.796673e-02 3.438741e-02 -2.024310e-02 6.239458e-02 > Transition dipole moment: 17 -> 27 2.778358e-02 -2.470910e-02 1.561637e-02 4.032788e-02 7.061882e-02 -6.280429e-02 3.969285e-02 1.025033e-01 > Transition dipole moment: 17 -> 28 2.630466e-02 1.668077e-02 -5.822860e-03 3.168736e-02 6.685979e-02 4.239830e-02 -1.480024e-02 8.054126e-02 > Transition dipole moment: 17 -> 29 -3.186082e-02 -1.751191e-02 9.439231e-03 3.756165e-02 -8.098213e-02 -4.451085e-02 2.399214e-02 9.547222e-02 > Transition dipole moment: 17 -> 30 -4.929322e-03 1.147653e-02 -1.508910e-04 1.249127e-02 -1.252909e-02 2.917044e-02 -3.835267e-04 3.174964e-02 > Transition dipole moment: 17 -> 31 3.619833e-02 3.321680e-03 -1.453988e-03 3.637948e-02 9.200700e-02 8.442870e-03 -3.695670e-03 9.246744e-02 > Transition dipole moment: 17 -> 32 2.385134e-02 -9.213417e-03 2.190183e-02 3.366695e-02 6.062407e-02 -2.341818e-02 5.566891e-02 8.557287e-02 > Transition dipole moment: 17 -> 33 4.250404e-03 5.445767e-03 -2.993119e-03 7.528684e-03 1.080345e-02 1.384176e-02 -7.607750e-03 1.913601e-02 > Transition dipole moment: 17 -> 34 1.666582e-02 -6.000715e-03 2.506541e-03 1.788969e-02 4.236030e-02 -1.525230e-02 6.370994e-03 4.547105e-02 > Transition dipole moment: 17 -> 35 3.298805e-02 -6.555559e-03 4.549648e-03 3.393944e-02 8.384727e-02 -1.666257e-02 1.156405e-02 8.626548e-02 > Transition dipole moment: 17 -> 36 -4.037376e-03 -1.074235e-03 -8.146625e-04 4.256531e-03 -1.026199e-02 -2.730433e-03 -2.070666e-03 1.081903e-02 > Transition dipole moment: 17 -> 37 9.423537e-03 -4.889058e-03 1.867535e-03 1.077931e-02 2.395225e-02 -1.242675e-02 4.746801e-03 2.739829e-02 > Transition dipole moment: 17 -> 38 -6.637420e-03 7.391704e-04 -6.389910e-04 6.708951e-03 -1.687064e-02 1.878784e-03 -1.624153e-03 1.705246e-02 > Transition dipole moment: 17 -> 39 -6.127702e-03 -6.756516e-04 3.374886e-04 6.174069e-03 -1.557507e-02 -1.717335e-03 8.578106e-04 1.569292e-02 > Transition dipole moment: 17 -> 40 7.750657e-03 1.084250e-03 1.682691e-03 8.004982e-03 1.970021e-02 2.755890e-03 4.276975e-03 2.034664e-02 > Transition dipole moment: 17 -> 41 -2.971405e-02 3.865644e-03 -1.009759e-02 3.162008e-02 -7.552560e-02 9.825490e-03 -2.566553e-02 8.037024e-02 > Transition dipole moment: 17 -> 42 -1.998444e-02 6.208945e-03 -5.114072e-03 2.154257e-02 -5.079538e-02 1.578157e-02 -1.299868e-02 5.475577e-02 > Transition dipole moment: 17 -> 43 -1.719254e-04 7.448388e-04 -1.231345e-04 7.742773e-04 -4.369909e-04 1.893192e-03 -3.129767e-04 1.968017e-03 > Transition dipole moment: 17 -> 44 1.738282e-03 -2.038516e-04 5.023767e-04 1.820869e-03 4.418273e-03 -5.181391e-04 1.276914e-03 4.628187e-03 > Transition dipole moment: 17 -> 45 4.283770e-03 7.931712e-04 4.612365e-04 4.380930e-03 1.088826e-02 2.016041e-03 1.172346e-03 1.113522e-02 > Transition dipole moment: 17 -> 46 -2.560973e-03 1.419288e-04 8.744614e-04 2.709873e-03 -6.509345e-03 3.607471e-04 2.222660e-03 6.887810e-03 > Transition dipole moment: 17 -> 47 4.764972e-03 -2.539868e-04 1.655351e-04 4.774607e-03 1.211135e-02 -6.455701e-04 4.207484e-04 1.213584e-02 > Transition dipole moment: 17 -> 48 1.046494e-02 1.796644e-03 -5.463293e-03 1.194112e-02 2.659923e-02 4.566614e-03 -1.388631e-02 3.035132e-02 > Transition dipole moment: 17 -> 49 9.732391e-03 3.042445e-03 -7.294639e-04 1.022292e-02 2.473728e-02 7.733125e-03 -1.854113e-03 2.598407e-02 > Transition dipole moment: 18 -> 19 -2.489501e-02 4.752991e-02 4.631635e-02 7.088059e-02 -6.327680e-02 1.208090e-01 1.177244e-01 1.801605e-01 > Transition dipole moment: 18 -> 20 -3.995615e-02 1.956284e-02 1.864993e-02 4.823918e-02 -1.015584e-01 4.972378e-02 4.740340e-02 1.226118e-01 > Transition dipole moment: 18 -> 21 5.105351e-02 -3.631679e-02 -3.699534e-02 7.276005e-02 1.297651e-01 -9.230809e-02 -9.403279e-02 1.849376e-01 > Transition dipole moment: 18 -> 22 -6.928532e-03 -2.511270e-02 9.350527e-03 2.767823e-02 -1.761058e-02 -6.383012e-02 2.376667e-02 7.035106e-02 > Transition dipole moment: 18 -> 23 1.350005e-01 1.061115e-02 -1.498764e-02 1.362438e-01 3.431372e-01 2.697087e-02 -3.809479e-02 3.462972e-01 > Transition dipole moment: 18 -> 24 3.465525e-02 -1.860575e-02 -6.306510e-03 3.983632e-02 8.808487e-02 -4.729111e-02 -1.602955e-02 1.012538e-01 > Transition dipole moment: 18 -> 25 1.282803e-02 -3.261115e-03 -1.149216e-02 1.752892e-02 3.260562e-02 -8.288930e-03 -2.921016e-02 4.455408e-02 > Transition dipole moment: 18 -> 26 -8.383253e-02 -1.321719e-02 3.295437e-03 8.493202e-02 -2.130811e-01 -3.359476e-02 8.376168e-03 2.158757e-01 > Transition dipole moment: 18 -> 27 2.513977e-02 4.571122e-02 -5.508822e-03 5.245828e-02 6.389893e-02 1.161864e-01 -1.400203e-02 1.333357e-01 > Transition dipole moment: 18 -> 28 4.649370e-02 -2.703927e-02 5.205380e-03 5.403594e-02 1.181752e-01 -6.872697e-02 1.323076e-02 1.373457e-01 > Transition dipole moment: 18 -> 29 -1.596964e-02 2.342345e-02 -8.106246e-03 2.948557e-02 -4.059079e-02 5.953649e-02 -2.060403e-02 7.494485e-02 > Transition dipole moment: 18 -> 30 -2.955608e-03 1.839088e-03 6.506239e-03 7.378957e-03 -7.512408e-03 4.674497e-03 1.653721e-02 1.875544e-02 > Transition dipole moment: 18 -> 31 2.511154e-02 5.486895e-03 -9.338868e-04 2.572096e-02 6.382718e-02 1.394630e-02 -2.373704e-03 6.537617e-02 > Transition dipole moment: 18 -> 32 -1.071932e-02 -6.748916e-03 -1.775420e-03 1.279077e-02 -2.724579e-02 -1.715404e-02 -4.512670e-03 3.251089e-02 > Transition dipole moment: 18 -> 33 2.271007e-03 -8.896075e-03 1.457263e-03 9.296303e-03 5.772325e-03 -2.261157e-02 3.703993e-03 2.362885e-02 > Transition dipole moment: 18 -> 34 -7.880869e-03 -3.876754e-03 -9.528177e-03 1.295853e-02 -2.003117e-02 -9.853727e-03 -2.421821e-02 3.293730e-02 > Transition dipole moment: 18 -> 35 -7.198153e-03 -1.675143e-03 -5.871373e-03 9.438884e-03 -1.829588e-02 -4.257789e-03 -1.492355e-02 2.399125e-02 > Transition dipole moment: 18 -> 36 2.384548e-02 -1.710583e-03 8.922074e-03 2.551738e-02 6.060919e-02 -4.347869e-03 2.267765e-02 6.485872e-02 > Transition dipole moment: 18 -> 37 -1.722732e-02 -7.498639e-03 3.384740e-03 1.909101e-02 -4.378750e-02 -1.905964e-02 8.603152e-03 4.852452e-02 > Transition dipole moment: 18 -> 38 -1.263554e-02 2.192726e-03 -1.386183e-03 1.289909e-02 -3.211635e-02 5.573354e-03 -3.523326e-03 3.278622e-02 > Transition dipole moment: 18 -> 39 1.254139e-02 -1.842266e-03 -6.502989e-04 1.269265e-02 3.187704e-02 -4.682575e-03 -1.652895e-03 3.226149e-02 > Transition dipole moment: 18 -> 40 -5.150047e-03 2.678052e-03 9.424757e-04 5.880749e-03 -1.309012e-02 6.806931e-03 2.395535e-03 1.494738e-02 > Transition dipole moment: 18 -> 41 1.700220e-02 -2.265755e-03 6.536745e-03 1.835586e-02 4.321529e-02 -5.758976e-03 1.661475e-02 4.665594e-02 > Transition dipole moment: 18 -> 42 -1.891667e-02 6.671015e-03 -1.714948e-03 2.013166e-02 -4.808139e-02 1.695603e-02 -4.358964e-03 5.116960e-02 > Transition dipole moment: 18 -> 43 5.298857e-03 7.700313e-04 -6.956719e-04 5.399518e-03 1.346835e-02 1.957225e-03 -1.768222e-03 1.372421e-02 > Transition dipole moment: 18 -> 44 2.791012e-03 6.382942e-04 -8.096615e-04 2.975352e-03 7.094047e-03 1.622382e-03 -2.057955e-03 7.562593e-03 > Transition dipole moment: 18 -> 45 9.654259e-03 1.243745e-03 5.410542e-04 9.749070e-03 2.453868e-02 3.161284e-03 1.375223e-03 2.477967e-02 > Transition dipole moment: 18 -> 46 6.106708e-03 1.466100e-03 -9.802358e-05 6.280999e-03 1.552171e-02 3.726454e-03 -2.491511e-04 1.596471e-02 > Transition dipole moment: 18 -> 47 3.590748e-03 -2.131312e-04 4.889052e-04 3.630141e-03 9.126773e-03 -5.417255e-04 1.242673e-03 9.226900e-03 > Transition dipole moment: 18 -> 48 -6.052854e-03 -1.942405e-04 3.432863e-03 6.961273e-03 -1.538482e-02 -4.937101e-04 8.725470e-03 1.769379e-02 > Transition dipole moment: 18 -> 49 1.417592e-02 4.418843e-03 -6.083188e-04 1.486112e-02 3.603160e-02 1.123158e-02 -1.546192e-03 3.777321e-02 > Transition dipole moment: 19 -> 20 -1.416464e-01 -1.964782e-02 -7.694507e-02 1.623893e-01 -3.600294e-01 -4.993978e-02 -1.955749e-01 4.127525e-01 > Transition dipole moment: 19 -> 21 1.961539e-01 -2.843226e-02 3.358787e-02 2.010296e-01 4.985737e-01 -7.226761e-02 8.537186e-02 5.109664e-01 > Transition dipole moment: 19 -> 22 9.465626e-02 -1.154929e-01 -1.234692e-01 1.937603e-01 2.405923e-01 -2.935537e-01 -3.138274e-01 4.924897e-01 > Transition dipole moment: 19 -> 23 -2.812249e-02 -5.225108e-02 -3.341085e-02 6.809798e-02 -7.148026e-02 -1.328090e-01 -8.492193e-02 1.730878e-01 > Transition dipole moment: 19 -> 24 -2.749207e-04 -1.187612e-02 -3.077524e-03 1.227147e-02 -6.987789e-04 -3.018610e-02 -7.822288e-03 3.119098e-02 > Transition dipole moment: 19 -> 25 -5.676778e-02 -1.598114e-02 4.023764e-02 7.139359e-02 -1.442893e-01 -4.062002e-02 1.022739e-01 1.814644e-01 > Transition dipole moment: 19 -> 26 8.525183e-02 1.457595e-02 -3.356852e-03 8.655403e-02 2.166886e-01 3.704837e-02 -8.532268e-03 2.199985e-01 > Transition dipole moment: 19 -> 27 1.196085e-02 1.961237e-02 1.214404e-02 2.598432e-02 3.040144e-02 4.984968e-02 3.086709e-02 6.604556e-02 > Transition dipole moment: 19 -> 28 -5.358337e-03 7.421006e-04 4.964878e-04 5.432218e-03 -1.361954e-02 1.886232e-03 1.261946e-03 1.380732e-02 > Transition dipole moment: 19 -> 29 1.083238e-02 -1.301467e-02 -4.007880e-03 1.740072e-02 2.753317e-02 -3.307999e-02 -1.018702e-02 4.422823e-02 > Transition dipole moment: 19 -> 30 9.182358e-02 3.833814e-02 -9.905884e-03 9.999754e-02 2.333923e-01 9.744586e-02 -2.517825e-02 2.541685e-01 > Transition dipole moment: 19 -> 31 2.064144e-02 6.721430e-03 5.156582e-03 2.231226e-02 5.246532e-02 1.708417e-02 1.310673e-02 5.671212e-02 > Transition dipole moment: 19 -> 32 4.953322e-02 -1.369659e-03 3.576143e-03 4.968103e-02 1.259009e-01 -3.481327e-03 9.089649e-03 1.262766e-01 > Transition dipole moment: 19 -> 33 1.278515e-02 -5.736280e-03 -3.528528e-03 1.445045e-02 3.249662e-02 -1.458017e-02 -8.968624e-03 3.672939e-02 > Transition dipole moment: 19 -> 34 -7.802306e-04 7.042326e-03 -1.527477e-03 7.248193e-03 -1.983149e-03 1.789981e-02 -3.882459e-03 1.842307e-02 > Transition dipole moment: 19 -> 35 2.603300e-02 -3.445514e-03 2.244537e-02 3.454537e-02 6.616929e-02 -8.757626e-03 5.705044e-02 8.780560e-02 > Transition dipole moment: 19 -> 36 7.097867e-03 -6.644229e-04 -1.779100e-04 7.131117e-03 1.804098e-02 -1.688795e-03 -4.522023e-04 1.812550e-02 > Transition dipole moment: 19 -> 37 5.462869e-03 1.071011e-02 7.031789e-03 1.392822e-02 1.388523e-02 2.722238e-02 1.787303e-02 3.540202e-02 > Transition dipole moment: 19 -> 38 1.657940e-02 3.113985e-03 1.260538e-02 2.105871e-02 4.214065e-02 7.914962e-03 3.203970e-02 5.352591e-02 > Transition dipole moment: 19 -> 39 2.755628e-02 -9.359930e-03 3.978968e-03 2.937327e-02 7.004109e-02 -2.379057e-02 1.011353e-02 7.465942e-02 > Transition dipole moment: 19 -> 40 -1.347309e-02 4.079689e-03 -9.533169e-04 1.410946e-02 -3.424518e-02 1.036954e-02 -2.423090e-03 3.586267e-02 > Transition dipole moment: 19 -> 41 -4.330071e-03 4.874764e-03 6.778123e-04 6.555323e-03 -1.100594e-02 1.239042e-02 1.722827e-03 1.666197e-02 > Transition dipole moment: 19 -> 42 -7.418231e-03 -1.229622e-03 -4.958570e-03 9.007193e-03 -1.885527e-02 -3.125389e-03 -1.260343e-02 2.289401e-02 > Transition dipole moment: 19 -> 43 1.812311e-03 -5.617697e-03 -4.311361e-03 7.309639e-03 4.606435e-03 -1.427876e-02 -1.095839e-02 1.857925e-02 > Transition dipole moment: 19 -> 44 -9.411230e-04 -1.247427e-03 -9.757111e-04 1.842227e-03 -2.392097e-03 -3.170644e-03 -2.480011e-03 4.682474e-03 > Transition dipole moment: 19 -> 45 9.740422e-04 -2.028458e-03 -2.800589e-03 3.592590e-03 2.475769e-03 -5.155827e-03 -7.118389e-03 9.131454e-03 > Transition dipole moment: 19 -> 46 5.979048e-03 8.971459e-04 -2.345908e-03 6.485151e-03 1.519723e-02 2.280318e-03 -5.962706e-03 1.648361e-02 > Transition dipole moment: 19 -> 47 -4.735422e-03 -1.180342e-03 4.473156e-04 4.900767e-03 -1.203624e-02 -3.000130e-03 1.136963e-03 1.245651e-02 > Transition dipole moment: 19 -> 48 5.971125e-03 2.154773e-03 -5.976526e-04 6.376093e-03 1.517709e-02 5.476887e-03 -1.519082e-03 1.620642e-02 > Transition dipole moment: 19 -> 49 -6.280332e-03 -1.239499e-03 -3.936613e-04 6.413571e-03 -1.596301e-02 -3.150493e-03 -1.000587e-03 1.630167e-02 > Transition dipole moment: 20 -> 21 1.841715e-01 -8.899794e-02 -5.961172e-02 2.130571e-01 4.681173e-01 -2.262102e-01 -1.515179e-01 5.415372e-01 > Transition dipole moment: 20 -> 22 1.110994e-01 -7.418475e-02 -2.978581e-02 1.368709e-01 2.823865e-01 -1.885589e-01 -7.570798e-02 3.478912e-01 > Transition dipole moment: 20 -> 23 1.386158e-01 -1.169510e-02 -8.782573e-03 1.393853e-01 3.523264e-01 -2.972600e-02 -2.232308e-02 3.542822e-01 > Transition dipole moment: 20 -> 24 -3.326796e-02 -1.457730e-02 4.184551e-02 5.541030e-02 -8.455873e-02 -3.705180e-02 1.063607e-01 1.408390e-01 > Transition dipole moment: 20 -> 25 1.922934e-02 -5.321231e-03 -7.344830e-04 1.996554e-02 4.887612e-02 -1.352522e-02 -1.866870e-03 5.074734e-02 > Transition dipole moment: 20 -> 26 1.888462e-01 4.217989e-02 2.249985e-02 1.948032e-01 4.799993e-01 1.072106e-01 5.718892e-02 4.951404e-01 > Transition dipole moment: 20 -> 27 -7.471893e-03 5.402651e-03 1.070467e-02 1.412826e-02 -1.899166e-02 1.373217e-02 2.720857e-02 3.591047e-02 > Transition dipole moment: 20 -> 28 -2.770240e-02 -3.655670e-03 -8.634044e-03 2.924609e-02 -7.041249e-02 -9.291788e-03 -2.194555e-02 7.433616e-02 > Transition dipole moment: 20 -> 29 2.115180e-02 -6.349843e-03 2.487177e-03 2.222398e-02 5.376252e-02 -1.613969e-02 6.321775e-03 5.648773e-02 > Transition dipole moment: 20 -> 30 4.845859e-03 -5.483611e-03 -2.223382e-02 2.340716e-02 1.231695e-02 -1.393795e-02 -5.651275e-02 5.949508e-02 > Transition dipole moment: 20 -> 31 -4.389464e-04 -2.347015e-03 -5.778588e-03 6.252458e-03 -1.115691e-03 -5.965519e-03 -1.468771e-02 1.589217e-02 > Transition dipole moment: 20 -> 32 3.246097e-02 -9.685552e-03 -2.464032e-03 3.396463e-02 8.250758e-02 -2.461822e-02 -6.262945e-03 8.632949e-02 > Transition dipole moment: 20 -> 33 3.080920e-02 1.072307e-02 -1.287118e-02 3.506934e-02 7.830919e-02 2.725533e-02 -3.271528e-02 8.913738e-02 > Transition dipole moment: 20 -> 34 -4.349845e-03 -4.380791e-03 1.521429e-02 1.641911e-02 -1.105621e-02 -1.113486e-02 3.867087e-02 4.173322e-02 > Transition dipole moment: 20 -> 35 -7.149853e-03 4.667193e-03 1.317405e-03 8.639366e-03 -1.817312e-02 1.186282e-02 3.348511e-03 2.195908e-02 > Transition dipole moment: 20 -> 36 -4.518893e-02 -3.244957e-03 -1.176084e-02 4.680690e-02 -1.148588e-01 -8.247860e-03 -2.989308e-02 1.189713e-01 > Transition dipole moment: 20 -> 37 1.805462e-03 3.964654e-03 1.095232e-03 4.491961e-03 4.589028e-03 1.007715e-02 2.783802e-03 1.141743e-02 > Transition dipole moment: 20 -> 38 -2.463743e-02 2.221558e-02 -4.453869e-03 3.347196e-02 -6.262212e-02 5.646640e-02 -1.132061e-02 8.507726e-02 > Transition dipole moment: 20 -> 39 2.506765e-02 -1.953740e-02 4.926044e-03 3.216151e-02 6.371561e-02 -4.965914e-02 1.252076e-02 8.174643e-02 > Transition dipole moment: 20 -> 40 -3.013681e-02 6.073784e-03 6.393867e-04 3.074942e-02 -7.660014e-02 1.543802e-02 1.625159e-03 7.815724e-02 > Transition dipole moment: 20 -> 41 2.639782e-02 -3.865831e-03 1.019244e-02 2.856003e-02 6.709657e-02 -9.825965e-03 2.590661e-02 7.259237e-02 > Transition dipole moment: 20 -> 42 1.206867e-03 1.311700e-03 5.450909e-04 1.863923e-03 3.067551e-03 3.334009e-03 1.385483e-03 4.737620e-03 > Transition dipole moment: 20 -> 43 1.330904e-02 -5.787293e-03 -7.674068e-04 1.453315e-02 3.382822e-02 -1.470983e-02 -1.950554e-03 3.693958e-02 > Transition dipole moment: 20 -> 44 3.766166e-03 -7.481025e-04 -2.510526e-04 3.847947e-03 9.572642e-03 -1.901487e-03 -6.381122e-04 9.780507e-03 > Transition dipole moment: 20 -> 45 -4.849540e-03 -2.255956e-03 -1.355668e-05 5.348604e-03 -1.232630e-02 -5.734069e-03 -3.445765e-05 1.359480e-02 > Transition dipole moment: 20 -> 46 3.248688e-04 -9.540843e-04 6.500687e-04 1.199336e-03 8.257343e-04 -2.425041e-03 1.652310e-03 3.048408e-03 > Transition dipole moment: 20 -> 47 -2.365489e-02 -4.306803e-03 3.462477e-03 2.429179e-02 -6.012475e-02 -1.094680e-02 8.800741e-03 6.174359e-02 > Transition dipole moment: 20 -> 48 -1.514523e-02 -3.584106e-04 5.026620e-03 1.596162e-02 -3.849534e-02 -9.109890e-04 1.277640e-02 4.057040e-02 > Transition dipole moment: 20 -> 49 1.052257e-02 4.042680e-03 -1.800872e-03 1.141538e-02 2.674571e-02 1.027547e-02 -4.577360e-03 2.901500e-02 > Transition dipole moment: 21 -> 22 -2.554894e-01 7.949246e-02 3.917310e-02 2.704226e-01 -6.493893e-01 2.020497e-01 9.956810e-02 6.873459e-01 > Transition dipole moment: 21 -> 23 2.920014e-02 4.575189e-02 -1.077987e-02 5.533615e-02 7.421937e-02 1.162897e-01 -2.739971e-02 1.406505e-01 > Transition dipole moment: 21 -> 24 -8.703230e-02 5.891782e-03 6.062890e-02 1.062318e-01 -2.212141e-01 1.497542e-02 1.541033e-01 2.700144e-01 > Transition dipole moment: 21 -> 25 8.232069e-02 3.061332e-02 -4.350154e-02 9.801150e-02 2.092384e-01 7.781131e-02 -1.105699e-01 2.491204e-01 > Transition dipole moment: 21 -> 26 9.170400e-03 -1.411175e-02 -3.746245e-03 1.724158e-02 2.330884e-02 -3.586850e-02 -9.522007e-03 4.382374e-02 > Transition dipole moment: 21 -> 27 1.054311e-02 -1.329776e-02 -5.302027e-03 1.777917e-02 2.679792e-02 -3.379953e-02 -1.347641e-02 4.519016e-02 > Transition dipole moment: 21 -> 28 -2.159647e-02 1.512039e-02 6.585856e-04 2.637172e-02 -5.489275e-02 3.843222e-02 1.673958e-03 6.703023e-02 > Transition dipole moment: 21 -> 29 -5.464931e-02 4.989846e-03 -1.398452e-02 5.663049e-02 -1.389047e-01 1.268293e-02 -3.554512e-02 1.439404e-01 > Transition dipole moment: 21 -> 30 4.595765e-02 1.287303e-02 8.989438e-03 4.856574e-02 1.168127e-01 3.272000e-02 2.284888e-02 1.234418e-01 > Transition dipole moment: 21 -> 31 3.798397e-02 2.368722e-02 -2.018145e-03 4.481004e-02 9.654565e-02 6.020693e-02 -5.129613e-03 1.138958e-01 > Transition dipole moment: 21 -> 32 -1.507412e-02 1.449072e-02 5.319637e-03 2.157565e-02 -3.831459e-02 3.683176e-02 1.352117e-02 5.483984e-02 > Transition dipole moment: 21 -> 33 8.621593e-03 1.181125e-02 2.609845e-03 1.485425e-02 2.191391e-02 3.002122e-02 6.633564e-03 3.775576e-02 > Transition dipole moment: 21 -> 34 -1.006190e-02 -2.631531e-03 5.088131e-03 1.157825e-02 -2.557480e-02 -6.688686e-03 1.293274e-02 2.942897e-02 > Transition dipole moment: 21 -> 35 -6.990953e-03 6.995162e-05 -1.166018e-02 1.359551e-02 -1.776923e-02 1.777993e-04 -2.963722e-02 3.455636e-02 > Transition dipole moment: 21 -> 36 1.935712e-03 -8.897678e-03 1.015431e-02 1.363912e-02 4.920089e-03 -2.261565e-02 2.580968e-02 3.466720e-02 > Transition dipole moment: 21 -> 37 4.595120e-03 -1.054240e-02 4.803350e-03 1.246312e-02 1.167963e-02 -2.679611e-02 1.220890e-02 3.167811e-02 > Transition dipole moment: 21 -> 38 1.484920e-02 -1.763285e-02 -4.966498e-03 2.358140e-02 3.774291e-02 -4.481825e-02 -1.262358e-02 5.993794e-02 > Transition dipole moment: 21 -> 39 -4.253265e-02 1.479459e-02 -4.173483e-03 4.522526e-02 -1.081072e-01 3.760411e-02 -1.060794e-02 1.149512e-01 > Transition dipole moment: 21 -> 40 4.109643e-02 -1.483741e-02 1.725657e-02 4.697717e-02 1.044567e-01 -3.771295e-02 4.386183e-02 1.194041e-01 > Transition dipole moment: 21 -> 41 2.061423e-02 -4.317152e-03 7.773657e-03 2.245025e-02 5.239615e-02 -1.097311e-02 1.975867e-02 5.706287e-02 > Transition dipole moment: 21 -> 42 2.725759e-02 -8.514363e-03 4.922891e-03 2.897767e-02 6.928189e-02 -2.164136e-02 1.251274e-02 7.365390e-02 > Transition dipole moment: 21 -> 43 -2.139958e-03 1.021293e-02 -5.167943e-03 1.164436e-02 -5.439233e-03 2.595869e-02 -1.313560e-02 2.959701e-02 > Transition dipole moment: 21 -> 44 1.332573e-02 3.300271e-03 -3.003043e-03 1.405294e-02 3.387064e-02 8.388454e-03 -7.632977e-03 3.571903e-02 > Transition dipole moment: 21 -> 45 -8.155030e-03 1.148941e-03 -2.549008e-04 8.239512e-03 -2.072802e-02 2.920317e-03 -6.478932e-04 2.094276e-02 > Transition dipole moment: 21 -> 46 -2.095890e-02 -3.837613e-03 4.732698e-03 2.182661e-02 -5.327221e-02 -9.754240e-03 1.202932e-02 5.547773e-02 > Transition dipole moment: 21 -> 47 9.377893e-04 4.889575e-04 2.580639e-03 2.788947e-03 2.383623e-03 1.242806e-03 6.559332e-03 7.088798e-03 > Transition dipole moment: 21 -> 48 -1.371342e-02 -2.938191e-03 3.934757e-03 1.456617e-02 -3.485605e-02 -7.468138e-03 1.000116e-02 3.702351e-02 > Transition dipole moment: 21 -> 49 -1.429012e-02 -6.079737e-03 1.529689e-03 1.560483e-02 -3.632188e-02 -1.545315e-02 3.888082e-03 3.966353e-02 > Transition dipole moment: 22 -> 23 4.833185e-01 8.697822e-02 -8.514417e-02 4.984089e-01 1.228473e+00 2.210766e-01 -2.164149e-01 1.266829e+00 > Transition dipole moment: 22 -> 24 6.584911e-02 3.139675e-02 -5.487832e-03 7.315721e-02 1.673718e-01 7.980260e-02 -1.394868e-02 1.859471e-01 > Transition dipole moment: 22 -> 25 -7.813167e-02 1.284888e-02 4.500298e-02 9.107645e-02 -1.985909e-01 3.265860e-02 1.143862e-01 2.314933e-01 > Transition dipole moment: 22 -> 26 4.789921e-03 -1.629276e-02 5.163766e-04 1.699012e-02 1.217477e-02 -4.141207e-02 1.312499e-03 4.318458e-02 > Transition dipole moment: 22 -> 27 1.632638e-02 -8.582901e-03 -2.567202e-03 1.862277e-02 4.149753e-02 -2.181556e-02 -6.525179e-03 4.733436e-02 > Transition dipole moment: 22 -> 28 -8.622207e-02 2.210949e-02 2.752694e-03 8.905421e-02 -2.191547e-01 5.619673e-02 6.996652e-03 2.263533e-01 > Transition dipole moment: 22 -> 29 -7.123746e-03 6.589029e-03 -3.031617e-02 3.183132e-02 -1.810676e-02 1.674765e-02 -7.705603e-02 8.090717e-02 > Transition dipole moment: 22 -> 30 4.582466e-02 -7.835223e-03 -2.207198e-02 5.146322e-02 1.164747e-01 -1.991515e-02 -5.610139e-02 1.308065e-01 > Transition dipole moment: 22 -> 31 -8.646582e-03 4.567399e-03 1.821874e-03 9.947047e-03 -2.197742e-02 1.160917e-02 4.630742e-03 2.528288e-02 > Transition dipole moment: 22 -> 32 5.265048e-03 1.332435e-02 -9.525789e-03 1.720464e-02 1.338242e-02 3.386712e-02 -2.421215e-02 4.372984e-02 > Transition dipole moment: 22 -> 33 3.544946e-02 1.691221e-02 -6.875815e-03 3.987435e-02 9.010355e-02 4.298656e-02 -1.747658e-02 1.013505e-01 > Transition dipole moment: 22 -> 34 -2.343526e-02 2.446946e-03 -1.803720e-03 2.363160e-02 -5.956651e-02 6.219518e-03 -4.584601e-03 6.006555e-02 > Transition dipole moment: 22 -> 35 -1.847733e-02 5.110057e-03 1.530154e-02 2.452879e-02 -4.696469e-02 1.298847e-02 3.889264e-02 6.234597e-02 > Transition dipole moment: 22 -> 36 -1.185829e-02 -1.664228e-03 -1.232645e-02 1.718517e-02 -3.014077e-02 -4.230046e-03 -3.133071e-02 4.368035e-02 > Transition dipole moment: 22 -> 37 -2.996262e-02 -2.105376e-02 3.523520e-02 5.081868e-02 -7.615739e-02 -5.351332e-02 8.955896e-02 1.291682e-01 > Transition dipole moment: 22 -> 38 3.682366e-02 -2.498333e-02 2.130718e-02 4.933705e-02 9.359643e-02 -6.350130e-02 5.415747e-02 1.254023e-01 > Transition dipole moment: 22 -> 39 -3.950373e-02 1.782405e-02 -1.520512e-02 4.592861e-02 -1.004085e-01 4.530422e-02 -3.864756e-02 1.167389e-01 > Transition dipole moment: 22 -> 40 1.956605e-02 -8.641379e-03 8.678118e-03 2.308275e-02 4.973194e-02 -2.196420e-02 2.205758e-02 5.867051e-02 > Transition dipole moment: 22 -> 41 8.779230e-03 -3.410895e-03 4.500984e-03 1.043877e-02 2.231458e-02 -8.669633e-03 1.144036e-02 2.653271e-02 > Transition dipole moment: 22 -> 42 -2.701972e-02 6.997022e-03 -1.237122e-02 3.052983e-02 -6.867729e-02 1.778466e-02 -3.144452e-02 7.759911e-02 > Transition dipole moment: 22 -> 43 3.741999e-03 1.042603e-02 -1.326500e-02 1.728193e-02 9.511215e-03 2.650033e-02 -3.371628e-02 4.392628e-02 > Transition dipole moment: 22 -> 44 1.625690e-02 2.859098e-03 -3.346479e-03 1.684221e-02 4.132092e-02 7.267103e-03 -8.505903e-03 4.280864e-02 > Transition dipole moment: 22 -> 45 2.981407e-02 4.938316e-03 -2.661122e-03 3.033722e-02 7.577982e-02 1.255195e-02 -6.763899e-03 7.710955e-02 > Transition dipole moment: 22 -> 46 1.850535e-03 9.947237e-04 -2.867015e-03 3.554396e-03 4.703591e-03 2.528336e-03 -7.287228e-03 9.034375e-03 > Transition dipole moment: 22 -> 47 9.041292e-03 4.215263e-03 -4.466041e-03 1.092973e-02 2.298068e-02 1.071413e-02 -1.135155e-02 2.778060e-02 > Transition dipole moment: 22 -> 48 -9.936362e-04 -1.564126e-03 4.452213e-05 1.853587e-03 -2.525572e-03 -3.975612e-03 1.131640e-04 4.711349e-03 > Transition dipole moment: 22 -> 49 1.214396e-02 -1.155005e-04 -6.980868e-04 1.216456e-02 3.086687e-02 -2.935730e-04 -1.774360e-03 3.091922e-02 > Transition dipole moment: 23 -> 24 -1.064993e-01 -1.020220e-02 2.078452e-02 1.089870e-01 -2.706942e-01 -2.593142e-02 5.282898e-02 2.770175e-01 > Transition dipole moment: 23 -> 25 -1.255916e-02 6.500473e-03 2.627962e-02 2.984304e-02 -3.192221e-02 1.652256e-02 6.679613e-02 7.585345e-02 > Transition dipole moment: 23 -> 26 2.632107e-02 -5.004144e-03 -8.375593e-02 8.793688e-02 6.690150e-02 -1.271927e-02 -2.128864e-01 2.235133e-01 > Transition dipole moment: 23 -> 27 -6.439447e-02 -3.083632e-03 -3.760289e-03 6.457784e-02 -1.636745e-01 -7.837813e-03 -9.557704e-03 1.641405e-01 > Transition dipole moment: 23 -> 28 -1.675341e-01 2.205367e-02 -2.001659e-02 1.701608e-01 -4.258293e-01 5.605485e-02 -5.087710e-02 4.325058e-01 > Transition dipole moment: 23 -> 29 -2.229484e-01 2.047990e-04 -1.083333e-02 2.232115e-01 -5.666784e-01 5.205472e-04 -2.753559e-02 5.673472e-01 > Transition dipole moment: 23 -> 30 1.578823e-03 -5.794884e-03 -3.824832e-03 7.120583e-03 4.012968e-03 -1.472913e-02 -9.721756e-03 1.809872e-02 > Transition dipole moment: 23 -> 31 -2.910538e-02 5.287563e-03 1.168703e-02 3.180673e-02 -7.397852e-02 1.343965e-02 2.970548e-02 8.084467e-02 > Transition dipole moment: 23 -> 32 1.520906e-02 4.637240e-03 -2.426203e-03 1.608434e-02 3.865758e-02 1.178669e-02 -6.166794e-03 4.088232e-02 > Transition dipole moment: 23 -> 33 -1.396013e-02 1.187427e-02 3.405595e-03 1.864086e-02 -3.548312e-02 3.018140e-02 8.656160e-03 4.738035e-02 > Transition dipole moment: 23 -> 34 4.617480e-02 1.765885e-02 -6.252754e-03 4.983016e-02 1.173647e-01 4.488433e-02 -1.589292e-02 1.266556e-01 > Transition dipole moment: 23 -> 35 4.799828e-02 1.293302e-02 -2.646112e-03 4.978052e-02 1.219995e-01 3.287247e-02 -6.725748e-03 1.265295e-01 > Transition dipole moment: 23 -> 36 -4.711985e-03 -1.348751e-03 4.149421e-03 6.421808e-03 -1.197667e-02 -3.428184e-03 1.054678e-02 1.632261e-02 > Transition dipole moment: 23 -> 37 1.707930e-01 -1.805860e-02 3.536206e-02 1.753478e-01 4.341126e-01 -4.590038e-02 8.988140e-02 4.456896e-01 > Transition dipole moment: 23 -> 38 2.608092e-02 -5.382353e-03 1.231350e-02 2.933950e-02 6.629109e-02 -1.368058e-02 3.129779e-02 7.457358e-02 > Transition dipole moment: 23 -> 39 -1.824632e-02 3.652962e-03 -4.148083e-03 1.906512e-02 -4.637753e-02 9.284906e-03 -1.054338e-02 4.845872e-02 > Transition dipole moment: 23 -> 40 2.601285e-02 -4.372476e-03 9.854224e-03 2.815835e-02 6.611809e-02 -1.111373e-02 2.504694e-02 7.157141e-02 > Transition dipole moment: 23 -> 41 3.251931e-02 -2.154414e-03 5.609415e-03 3.306981e-02 8.265586e-02 -5.475976e-03 1.425771e-02 8.405510e-02 > Transition dipole moment: 23 -> 42 -1.410738e-02 2.751052e-03 -5.401221e-03 1.535447e-02 -3.585740e-02 6.992477e-03 -1.372854e-02 3.902718e-02 > Transition dipole moment: 23 -> 43 -2.898300e-02 3.390077e-03 -8.297783e-03 3.033744e-02 -7.366745e-02 8.616717e-03 -2.109086e-02 7.711008e-02 > Transition dipole moment: 23 -> 44 2.175724e-02 1.636061e-03 -3.654635e-03 2.212262e-02 5.530140e-02 4.158454e-03 -9.289158e-03 5.623011e-02 > Transition dipole moment: 23 -> 45 6.953170e-03 1.476836e-03 -1.777182e-03 7.327073e-03 1.767320e-02 3.753745e-03 -4.517148e-03 1.862357e-02 > Transition dipole moment: 23 -> 46 -8.798301e-03 -8.859591e-04 -2.937836e-05 8.842844e-03 -2.236305e-02 -2.251884e-03 -7.467236e-05 2.247627e-02 > Transition dipole moment: 23 -> 47 -1.381738e-02 1.488098e-03 4.565507e-04 1.390477e-02 -3.512027e-02 3.782368e-03 1.160436e-03 3.534242e-02 > Transition dipole moment: 23 -> 48 2.628143e-03 1.877812e-04 1.252142e-03 2.917234e-03 6.680075e-03 4.772922e-04 3.182627e-03 7.414871e-03 > Transition dipole moment: 23 -> 49 2.690808e-03 1.694961e-04 1.366885e-05 2.696176e-03 6.839353e-03 4.308162e-04 3.474276e-05 6.852997e-03 > Transition dipole moment: 24 -> 25 1.335964e-01 2.258349e-02 -5.503359e-02 1.462419e-01 3.395681e-01 5.740152e-02 -1.398815e-01 3.717099e-01 > Transition dipole moment: 24 -> 26 4.417278e-02 5.468224e-03 1.094322e-03 4.452340e-02 1.122760e-01 1.389884e-02 2.781490e-03 1.131672e-01 > Transition dipole moment: 24 -> 27 2.383560e-02 1.287376e-03 -1.272173e-03 2.390422e-02 6.058408e-02 3.272183e-03 -3.233541e-03 6.075848e-02 > Transition dipole moment: 24 -> 28 3.948458e-03 -1.554566e-03 2.761487e-03 5.062886e-03 1.003598e-02 -3.951313e-03 7.019002e-03 1.286857e-02 > Transition dipole moment: 24 -> 29 1.908654e-02 -4.786369e-03 8.698622e-03 2.151445e-02 4.851316e-02 -1.216574e-02 2.210970e-02 5.468428e-02 > Transition dipole moment: 24 -> 30 -3.338019e-03 -4.759314e-03 -3.782362e-03 6.935395e-03 -8.484400e-03 -1.209697e-02 -9.613807e-03 1.762802e-02 > Transition dipole moment: 24 -> 31 3.569560e-02 5.888867e-03 4.722938e-03 3.648508e-02 9.072918e-02 1.496801e-02 1.200451e-02 9.273583e-02 > Transition dipole moment: 24 -> 32 -2.197437e-02 -3.735752e-03 -4.792252e-03 2.279900e-02 -5.585329e-02 -9.495336e-03 -1.218069e-02 5.794929e-02 > Transition dipole moment: 24 -> 33 -8.116462e-02 -1.142546e-02 1.395098e-03 8.197673e-02 -2.062999e-01 -2.904063e-02 3.545986e-03 2.083641e-01 > Transition dipole moment: 24 -> 34 7.723503e-03 8.585906e-03 1.370176e-03 1.162960e-02 1.963119e-02 2.182320e-02 3.482640e-03 2.955951e-02 > Transition dipole moment: 24 -> 35 -2.559593e-03 1.207402e-03 -5.738617e-03 6.398520e-03 -6.505839e-03 3.068910e-03 -1.458611e-02 1.626342e-02 > Transition dipole moment: 24 -> 36 2.419343e-02 3.429487e-03 -1.053120e-02 2.660807e-02 6.149357e-02 8.716887e-03 -2.676764e-02 6.763099e-02 > Transition dipole moment: 24 -> 37 1.161215e-02 -5.705807e-03 7.396118e-03 1.490305e-02 2.951515e-02 -1.450272e-02 1.879906e-02 3.787978e-02 > Transition dipole moment: 24 -> 38 -6.970816e-03 3.836183e-03 -2.942704e-04 7.962108e-03 -1.771805e-02 9.750607e-03 -7.479608e-04 2.023767e-02 > Transition dipole moment: 24 -> 39 -6.682455e-02 2.391409e-02 -2.009731e-02 7.376521e-02 -1.698511e-01 6.078356e-02 -5.108227e-02 1.874925e-01 > Transition dipole moment: 24 -> 40 -6.941085e-02 1.637969e-02 -2.719519e-02 7.632652e-02 -1.764248e-01 4.163302e-02 -6.912328e-02 1.940027e-01 > Transition dipole moment: 24 -> 41 3.071440e-03 -4.188282e-04 -1.314669e-03 3.367123e-03 7.806824e-03 -1.064555e-03 -3.341556e-03 8.558375e-03 > Transition dipole moment: 24 -> 42 2.099695e-02 -4.507624e-03 6.073077e-03 2.231755e-02 5.336894e-02 -1.145724e-02 1.543623e-02 5.672556e-02 > Transition dipole moment: 24 -> 43 -2.449815e-02 -3.980769e-03 6.793154e-03 2.573233e-02 -6.226810e-02 -1.011811e-02 1.726648e-02 6.540507e-02 > Transition dipole moment: 24 -> 44 -2.642547e-02 -4.060890e-03 5.896435e-03 2.737817e-02 -6.716687e-02 -1.032175e-02 1.498725e-02 6.958839e-02 > Transition dipole moment: 24 -> 45 -1.185600e-02 -1.951912e-03 9.899041e-04 1.205631e-02 -3.013496e-02 -4.961267e-03 2.516086e-03 3.064410e-02 > Transition dipole moment: 24 -> 46 1.977264e-02 1.001033e-02 -6.404708e-03 2.306912e-02 5.025706e-02 2.544372e-02 -1.627915e-02 5.863587e-02 > Transition dipole moment: 24 -> 47 4.926984e-02 7.307062e-03 -1.016819e-02 5.083604e-02 1.252315e-01 1.857270e-02 -2.584498e-02 1.292123e-01 > Transition dipole moment: 24 -> 48 -1.028194e-02 -1.268080e-03 1.870215e-03 1.052729e-02 -2.613408e-02 -3.223139e-03 4.753612e-03 2.675772e-02 > Transition dipole moment: 24 -> 49 -3.281107e-04 -1.999044e-04 -4.122535e-04 5.635347e-04 -8.339745e-04 -5.081063e-04 -1.047844e-03 1.432363e-03 > Transition dipole moment: 25 -> 26 2.173687e-02 3.173885e-03 2.618779e-02 3.418136e-02 5.524962e-02 8.067213e-03 6.656273e-02 8.688036e-02 > Transition dipole moment: 25 -> 27 1.521894e-02 -6.796544e-04 -3.053896e-03 1.553720e-02 3.868271e-02 -1.727510e-03 -7.762231e-03 3.949162e-02 > Transition dipole moment: 25 -> 28 -1.601716e-02 6.563634e-05 7.126204e-03 1.753101e-02 -4.071156e-02 1.668310e-04 1.811301e-02 4.455940e-02 > Transition dipole moment: 25 -> 29 -2.163993e-02 3.861867e-03 2.676583e-04 2.198345e-02 -5.500322e-02 9.815889e-03 6.803196e-04 5.587637e-02 > Transition dipole moment: 25 -> 30 -4.167745e-03 -1.747590e-03 1.601871e-02 1.664401e-02 -1.059335e-02 -4.441932e-03 4.071550e-02 4.230487e-02 > Transition dipole moment: 25 -> 31 6.888422e-03 3.768084e-03 -2.198369e-02 2.334376e-02 1.750863e-02 9.577517e-03 -5.587697e-02 5.933394e-02 > Transition dipole moment: 25 -> 32 -3.083573e-02 -1.432041e-03 5.675436e-03 3.138636e-02 -7.837664e-02 -3.639886e-03 1.442552e-02 7.977620e-02 > Transition dipole moment: 25 -> 33 -2.863151e-03 1.783802e-03 -5.254447e-03 6.244101e-03 -7.277405e-03 4.533973e-03 -1.335547e-02 1.587092e-02 > Transition dipole moment: 25 -> 34 9.943898e-03 4.603932e-03 1.576646e-03 1.107082e-02 2.527487e-02 1.170203e-02 4.007434e-03 2.813923e-02 > Transition dipole moment: 25 -> 35 -4.215159e-03 8.811509e-04 4.246653e-04 4.327163e-03 -1.071387e-02 2.239663e-03 1.079392e-03 1.099855e-02 > Transition dipole moment: 25 -> 36 1.462811e-02 -6.007601e-04 -2.961836e-03 1.493703e-02 3.718096e-02 -1.526980e-03 -7.528237e-03 3.796616e-02 > Transition dipole moment: 25 -> 37 -3.832021e-03 -9.582294e-04 -2.240632e-03 4.541258e-03 -9.740029e-03 -2.435577e-03 -5.695120e-03 1.154273e-02 > Transition dipole moment: 25 -> 38 -4.134223e-02 3.379333e-03 3.559791e-03 4.163258e-02 -1.050815e-01 8.589409e-03 9.048087e-03 1.058195e-01 > Transition dipole moment: 25 -> 39 -4.956643e-02 3.534065e-03 -3.240625e-03 4.979781e-02 -1.259853e-01 8.982700e-03 -8.236848e-03 1.265734e-01 > Transition dipole moment: 25 -> 40 1.560606e-02 5.106140e-03 -3.254469e-03 1.673958e-02 3.966666e-02 1.297851e-02 -8.272036e-03 4.254777e-02 > Transition dipole moment: 25 -> 41 8.831375e-03 -5.352598e-04 8.159216e-04 8.885123e-03 2.244712e-02 -1.360495e-03 2.073866e-03 2.258373e-02 > Transition dipole moment: 25 -> 42 3.789994e-02 -6.479153e-03 6.369640e-04 3.845504e-02 9.633205e-02 -1.646837e-02 1.619001e-03 9.774299e-02 > Transition dipole moment: 25 -> 43 -4.606964e-03 -1.482008e-04 1.109213e-03 4.740932e-03 -1.170974e-02 -3.766889e-04 2.819339e-03 1.205025e-02 > Transition dipole moment: 25 -> 44 -5.152228e-03 -7.043274e-04 9.335997e-04 5.283289e-03 -1.309566e-02 -1.790222e-03 2.372974e-03 1.342878e-02 > Transition dipole moment: 25 -> 45 -1.064860e-02 -1.215099e-03 -1.957646e-03 1.089502e-02 -2.706603e-02 -3.088474e-03 -4.975841e-03 2.769238e-02 > Transition dipole moment: 25 -> 46 -5.165536e-03 1.581363e-03 -2.037888e-03 5.773773e-03 -1.312949e-02 4.019426e-03 -5.179795e-03 1.467547e-02 > Transition dipole moment: 25 -> 47 1.161768e-02 -6.539693e-04 -9.677013e-04 1.167624e-02 2.952920e-02 -1.662224e-03 -2.459652e-03 2.967805e-02 > Transition dipole moment: 25 -> 48 -5.494528e-03 -4.541199e-04 -2.943462e-04 5.521115e-03 -1.396570e-02 -1.154258e-03 -7.481536e-04 1.403328e-02 > Transition dipole moment: 25 -> 49 -3.060453e-03 -6.904341e-04 -1.707062e-04 3.142007e-03 -7.778896e-03 -1.754909e-03 -4.338920e-04 7.986188e-03 > Transition dipole moment: 26 -> 27 -1.339580e-01 -1.362500e-02 -3.531553e-02 1.392034e-01 -3.404873e-01 -3.463129e-02 -8.976315e-02 3.538197e-01 > Transition dipole moment: 26 -> 28 1.648701e-01 -3.492116e-02 1.385698e-02 1.690966e-01 4.190580e-01 -8.876075e-02 3.522093e-02 4.298007e-01 > Transition dipole moment: 26 -> 29 1.990524e-01 1.080397e-02 3.154280e-02 2.018255e-01 5.059408e-01 2.746096e-02 8.017381e-02 5.129894e-01 > Transition dipole moment: 26 -> 30 1.062110e-02 5.243152e-03 -3.493537e-03 1.234922e-02 2.699616e-02 1.332676e-02 -8.879688e-03 3.138860e-02 > Transition dipole moment: 26 -> 31 9.528037e-02 5.762378e-03 1.626976e-02 9.683108e-02 2.421786e-01 1.464651e-02 4.135362e-02 2.461201e-01 > Transition dipole moment: 26 -> 32 -5.225984e-02 -5.659394e-03 -1.326630e-02 5.421360e-02 -1.328313e-01 -1.438475e-02 -3.371958e-02 1.377972e-01 > Transition dipole moment: 26 -> 33 9.337490e-03 -1.163605e-02 -9.977494e-03 1.794817e-02 2.373354e-02 -2.957589e-02 -2.536026e-02 4.561970e-02 > Transition dipole moment: 26 -> 34 -8.197625e-02 -3.936932e-02 -2.596077e-02 9.457278e-02 -2.083629e-01 -1.000668e-01 -6.598570e-02 2.403801e-01 > Transition dipole moment: 26 -> 35 -8.690502e-02 -1.964931e-02 -1.629207e-02 9.057598e-02 -2.208906e-01 -4.994358e-02 -4.141032e-02 2.302212e-01 > Transition dipole moment: 26 -> 36 9.343372e-02 1.075502e-02 1.963183e-02 9.607777e-02 2.374849e-01 2.733653e-02 4.989914e-02 2.442054e-01 > Transition dipole moment: 26 -> 37 -1.278226e-01 1.930585e-03 -4.362417e-02 1.350756e-01 -3.248927e-01 4.907059e-03 -1.108816e-01 3.433279e-01 > Transition dipole moment: 26 -> 38 -8.389444e-02 9.877768e-04 -2.174929e-02 8.667343e-02 -2.132384e-01 2.510679e-03 -5.528118e-02 2.203019e-01 > Transition dipole moment: 26 -> 39 1.011289e-01 5.791688e-04 2.568866e-02 1.043422e-01 2.570442e-01 1.472101e-03 6.529408e-02 2.652116e-01 > Transition dipole moment: 26 -> 40 2.020298e-02 -3.168781e-04 2.602933e-03 2.037244e-02 5.135087e-02 -8.054239e-04 6.615997e-03 5.178158e-02 > Transition dipole moment: 26 -> 41 -1.954538e-02 -3.644714e-04 -3.877948e-03 1.992971e-02 -4.967942e-02 -9.263941e-04 -9.856762e-03 5.065628e-02 > Transition dipole moment: 26 -> 42 1.285438e-02 1.171401e-03 3.613461e-03 1.340390e-02 3.267259e-02 2.977405e-03 9.184504e-03 3.406931e-02 > Transition dipole moment: 26 -> 43 3.517346e-02 1.064635e-03 8.711564e-03 3.625185e-02 8.940203e-02 2.706032e-03 2.214259e-02 9.214304e-02 > Transition dipole moment: 26 -> 44 -1.201273e-02 -7.196124e-05 -9.223510e-05 1.201330e-02 -3.053333e-02 -1.829073e-04 -2.344383e-04 3.053477e-02 > Transition dipole moment: 26 -> 45 1.929099e-03 5.850924e-04 1.597161e-03 2.571901e-03 4.903281e-03 1.487157e-03 4.059578e-03 6.537123e-03 > Transition dipole moment: 26 -> 46 1.733634e-02 -1.183968e-03 4.308939e-03 1.790300e-02 4.406460e-02 -3.009348e-03 1.095223e-02 4.550490e-02 > Transition dipole moment: 26 -> 47 1.861242e-02 2.204165e-03 9.313001e-03 2.092875e-02 4.730807e-02 5.602429e-03 2.367129e-02 5.319559e-02 > Transition dipole moment: 26 -> 48 -6.072460e-03 -5.901310e-04 -1.728894e-03 6.341301e-03 -1.543466e-02 -1.499964e-03 -4.394411e-03 1.611798e-02 > Transition dipole moment: 26 -> 49 8.286743e-04 4.829826e-04 -7.507550e-04 1.218034e-03 2.106281e-03 1.227619e-03 -1.908229e-03 3.095934e-03 > Transition dipole moment: 27 -> 28 -1.438556e-01 4.547132e-02 -2.601241e-03 1.508935e-01 -3.656446e-01 1.155766e-01 -6.611698e-03 3.835331e-01 > Transition dipole moment: 27 -> 29 4.287949e-02 -3.355832e-02 -8.420078e-03 5.509727e-02 1.089888e-01 -8.529677e-02 -2.140171e-02 1.400433e-01 > Transition dipole moment: 27 -> 30 2.965459e-02 -2.121415e-03 6.327016e-03 3.039616e-02 7.537447e-02 -5.392100e-03 1.608167e-02 7.725935e-02 > Transition dipole moment: 27 -> 31 9.328818e-03 1.173429e-02 8.752105e-03 1.735856e-02 2.371149e-02 2.982559e-02 2.224564e-02 4.412107e-02 > Transition dipole moment: 27 -> 32 -4.785316e-03 -7.560666e-04 -6.950305e-04 4.894277e-03 -1.216306e-02 -1.921730e-03 -1.766592e-03 1.244001e-02 > Transition dipole moment: 27 -> 33 -1.969019e-02 -8.465645e-03 -2.467085e-03 2.157446e-02 -5.004749e-02 -2.151753e-02 -6.270705e-03 5.483682e-02 > Transition dipole moment: 27 -> 34 -2.868781e-03 1.285088e-02 2.747636e-03 1.345082e-02 -7.291716e-03 3.266369e-02 6.983796e-03 3.418858e-02 > Transition dipole moment: 27 -> 35 -2.645319e-02 3.202056e-04 -7.782237e-03 2.757603e-02 -6.723732e-02 8.138816e-04 -1.978048e-02 7.009128e-02 > Transition dipole moment: 27 -> 36 -1.418201e-02 -5.045127e-04 -3.258795e-03 1.456035e-02 -3.604709e-02 -1.282344e-03 -8.283033e-03 3.700872e-02 > Transition dipole moment: 27 -> 37 3.721794e-03 -8.105952e-05 4.486794e-03 5.830064e-03 9.459858e-03 -2.060328e-04 1.140430e-02 1.481855e-02 > Transition dipole moment: 27 -> 38 3.292341e-03 4.876156e-04 2.002528e-03 3.884250e-03 8.368298e-03 1.239395e-03 5.089919e-03 9.872780e-03 > Transition dipole moment: 27 -> 39 1.277125e-02 -1.018173e-03 5.859782e-04 1.282516e-02 3.246128e-02 -2.587939e-03 1.489408e-03 3.259832e-02 > Transition dipole moment: 27 -> 40 1.144097e-03 8.141102e-04 -1.780875e-04 1.415432e-03 2.908004e-03 2.069262e-03 -4.526534e-04 3.597670e-03 > Transition dipole moment: 27 -> 41 -7.439910e-02 2.148404e-03 -1.459120e-02 7.584685e-02 -1.891037e-01 5.460700e-03 -3.708714e-02 1.927835e-01 > Transition dipole moment: 27 -> 42 4.693042e-02 -4.732906e-03 7.623922e-03 4.778064e-02 1.192853e-01 -1.202985e-02 1.937808e-02 1.214463e-01 > Transition dipole moment: 27 -> 43 3.479057e-03 -1.584840e-03 2.300879e-04 3.829947e-03 8.842883e-03 -4.028262e-03 5.848253e-04 9.734757e-03 > Transition dipole moment: 27 -> 44 1.225419e-02 2.310628e-04 -1.788906e-03 1.238623e-02 3.114705e-02 5.873031e-04 -4.546945e-03 3.148266e-02 > Transition dipole moment: 27 -> 45 -1.724427e-02 -1.600989e-03 -8.213666e-05 1.731862e-02 -4.383056e-02 -4.069309e-03 -2.087706e-04 4.401955e-02 > Transition dipole moment: 27 -> 46 -2.550827e-03 1.746069e-03 7.462380e-05 3.092094e-03 -6.483558e-03 4.438066e-03 1.896748e-04 7.859322e-03 > Transition dipole moment: 27 -> 47 5.993184e-03 -8.817209e-04 -1.378970e-03 6.212668e-03 1.523316e-02 -2.241111e-03 -3.504992e-03 1.579103e-02 > Transition dipole moment: 27 -> 48 6.351963e-03 -8.468168e-04 -3.580134e-03 7.340429e-03 1.614508e-02 -2.152394e-03 -9.099795e-03 1.865751e-02 > Transition dipole moment: 27 -> 49 -7.672405e-03 -2.383141e-04 1.954417e-03 7.921006e-03 -1.950131e-02 -6.057340e-04 4.967633e-03 2.013319e-02 > Transition dipole moment: 28 -> 29 1.434938e+00 -1.899774e-01 1.677341e-01 1.457146e+00 3.647249e+00 -4.828746e-01 4.263375e-01 3.703695e+00 > Transition dipole moment: 28 -> 30 3.623539e-02 -2.066818e-02 -1.663181e-03 4.174857e-02 9.210119e-02 -5.253329e-02 -4.227384e-03 1.061143e-01 > Transition dipole moment: 28 -> 31 1.228952e-01 -1.838653e-03 1.883463e-02 1.243437e-01 3.123685e-01 -4.673390e-03 4.787286e-02 3.160502e-01 > Transition dipole moment: 28 -> 32 -4.614496e-02 1.767350e-03 -7.924137e-03 4.685374e-02 -1.172888e-01 4.492157e-03 -2.014115e-02 1.190904e-01 > Transition dipole moment: 28 -> 33 7.422869e-02 -9.265399e-03 7.534921e-03 7.518325e-02 1.886705e-01 -2.355030e-02 1.915186e-02 1.910968e-01 > Transition dipole moment: 28 -> 34 -2.062431e-01 2.237614e-02 -2.226601e-02 2.086449e-01 -5.242178e-01 5.687450e-02 -5.659456e-02 5.303225e-01 > Transition dipole moment: 28 -> 35 -1.726819e-01 1.648271e-02 -1.960564e-02 1.745712e-01 -4.389137e-01 4.189488e-02 -4.983259e-02 4.437158e-01 > Transition dipole moment: 28 -> 36 -3.717744e-02 6.823004e-03 -4.021427e-03 3.801167e-02 -9.449564e-02 1.734235e-02 -1.022145e-02 9.661605e-02 > Transition dipole moment: 28 -> 37 -6.089696e-02 8.630033e-03 -1.301154e-02 6.286666e-02 -1.547847e-01 2.193536e-02 -3.307203e-02 1.597911e-01 > Transition dipole moment: 28 -> 38 -4.448651e-02 5.210886e-03 -7.215725e-03 4.536815e-02 -1.130734e-01 1.324475e-02 -1.834055e-02 1.153144e-01 > Transition dipole moment: 28 -> 39 3.152126e-02 -7.348352e-03 6.087842e-03 3.293402e-02 8.011906e-02 -1.867765e-02 1.547375e-02 8.370995e-02 > Transition dipole moment: 28 -> 40 -7.836283e-02 8.453023e-03 -8.561116e-03 7.928102e-02 -1.991785e-01 2.148545e-02 -2.176019e-02 2.015123e-01 > Transition dipole moment: 28 -> 41 -2.085285e-02 3.613044e-03 -2.154939e-03 2.127297e-02 -5.300268e-02 9.183443e-03 -5.477309e-03 5.407051e-02 > Transition dipole moment: 28 -> 42 3.393285e-02 -5.150333e-03 3.880264e-03 3.454014e-02 8.624873e-02 -1.309084e-02 9.862648e-03 8.779229e-02 > Transition dipole moment: 28 -> 43 6.472263e-02 -6.120940e-03 7.206804e-03 6.540966e-02 1.645086e-01 -1.555788e-02 1.831787e-02 1.662548e-01 > Transition dipole moment: 28 -> 44 -4.809508e-02 -6.480660e-04 1.201732e-03 4.811445e-02 -1.222455e-01 -1.647220e-03 3.054498e-03 1.222948e-01 > Transition dipole moment: 28 -> 45 -1.100341e-02 -2.543778e-03 -6.507839e-04 1.131235e-02 -2.796788e-02 -6.465641e-03 -1.654128e-03 2.875314e-02 > Transition dipole moment: 28 -> 46 2.938715e-02 1.508994e-03 1.145059e-03 2.944814e-02 7.469470e-02 3.835482e-03 2.910450e-03 7.484972e-02 > Transition dipole moment: 28 -> 47 4.816792e-02 -1.055577e-03 3.036348e-03 4.827507e-02 1.224307e-01 -2.683010e-03 7.717628e-03 1.227030e-01 > Transition dipole moment: 28 -> 48 -1.110617e-02 1.553606e-03 -6.804569e-04 1.123493e-02 -2.822907e-02 3.948873e-03 -1.729549e-03 2.855635e-02 > Transition dipole moment: 28 -> 49 3.187993e-03 -8.755605e-04 -2.133445e-05 3.306110e-03 8.103072e-03 -2.225453e-03 -5.422678e-05 8.403294e-03 > Transition dipole moment: 29 -> 30 -8.890956e-02 2.247543e-02 -2.915165e-03 9.175267e-02 -2.259856e-01 5.712685e-02 -7.409612e-03 2.332121e-01 > Transition dipole moment: 29 -> 31 1.670015e-01 -3.112348e-03 2.974966e-02 1.696592e-01 4.244756e-01 -7.910800e-03 7.561612e-02 4.312307e-01 > Transition dipole moment: 29 -> 32 5.229356e-02 1.894635e-04 1.203623e-02 5.366118e-02 1.329170e-01 4.815682e-04 3.059305e-02 1.363932e-01 > Transition dipole moment: 29 -> 33 6.512534e-02 2.522144e-02 2.636079e-02 7.464799e-02 1.655321e-01 6.410652e-02 6.700245e-02 1.897363e-01 > Transition dipole moment: 29 -> 34 -1.520079e-01 4.736037e-02 -3.563051e-03 1.592548e-01 -3.863656e-01 1.203781e-01 -9.056374e-03 4.047855e-01 > Transition dipole moment: 29 -> 35 -9.617437e-02 2.570661e-02 -4.451041e-03 9.965014e-02 -2.444509e-01 6.533970e-02 -1.131342e-02 2.532854e-01 > Transition dipole moment: 29 -> 36 9.578724e-03 -8.404797e-03 -2.311131e-03 1.295121e-02 2.434669e-02 -2.136287e-02 -5.874310e-03 3.291870e-02 > Transition dipole moment: 29 -> 37 5.564834e-03 -6.137449e-05 1.302195e-02 1.416130e-02 1.414440e-02 -1.559984e-04 3.309850e-02 3.599443e-02 > Transition dipole moment: 29 -> 38 -1.464429e-02 2.073536e-03 3.084489e-03 1.510857e-02 -3.722208e-02 5.270405e-03 7.839990e-03 3.840216e-02 > Transition dipole moment: 29 -> 39 -2.258261e-02 -8.268494e-03 -9.892385e-03 2.600387e-02 -5.739927e-02 -2.101642e-02 -2.514394e-02 6.609526e-02 > Transition dipole moment: 29 -> 40 -2.318480e-02 3.156359e-03 3.927548e-03 2.372600e-02 -5.892988e-02 8.022667e-03 9.982832e-03 6.030548e-02 > Transition dipole moment: 29 -> 41 1.649530e-02 -2.649002e-03 2.959390e-03 1.696673e-02 4.192687e-02 -6.733092e-03 7.522021e-03 4.312514e-02 > Transition dipole moment: 29 -> 42 2.052406e-03 -2.607498e-04 -1.799245e-03 2.741832e-03 5.216696e-03 -6.627601e-04 -4.573226e-03 6.969043e-03 > Transition dipole moment: 29 -> 43 4.336815e-02 -2.335396e-03 -1.066505e-03 4.344407e-02 1.102309e-01 -5.935986e-03 -2.710785e-03 1.104238e-01 > Transition dipole moment: 29 -> 44 -5.626367e-02 -5.636901e-04 2.364294e-04 5.626699e-02 -1.430080e-01 -1.432758e-03 6.009437e-04 1.430165e-01 > Transition dipole moment: 29 -> 45 -1.233813e-02 5.498767e-04 -2.136950e-03 1.253389e-02 -3.136041e-02 1.397647e-03 -5.431587e-03 3.185798e-02 > Transition dipole moment: 29 -> 46 3.610483e-02 2.586214e-04 2.219475e-03 3.617391e-02 9.176934e-02 6.573500e-04 5.641343e-03 9.194492e-02 > Transition dipole moment: 29 -> 47 5.893976e-02 -4.495364e-03 6.256580e-04 5.911425e-02 1.498100e-01 -1.142608e-02 1.590264e-03 1.502535e-01 > Transition dipole moment: 29 -> 48 -6.716442e-03 -4.499293e-04 7.339769e-04 6.771392e-03 -1.707150e-02 -1.143607e-03 1.865583e-03 1.721117e-02 > Transition dipole moment: 29 -> 49 3.731846e-03 7.749430e-04 4.137841e-04 3.833853e-03 9.485408e-03 1.969709e-03 1.051734e-03 9.744684e-03 > Transition dipole moment: 30 -> 31 9.046593e-02 1.307086e-02 2.252590e-03 9.143307e-02 2.299415e-01 3.322282e-02 5.725514e-03 2.323997e-01 > Transition dipole moment: 30 -> 32 -1.681354e-01 -2.769487e-02 -5.801968e-02 1.800078e-01 -4.273578e-01 -7.039336e-02 -1.474713e-01 4.575344e-01 > Transition dipole moment: 30 -> 33 -2.290917e-02 -4.397756e-02 -3.676710e-02 6.173067e-02 -5.822931e-02 -1.117798e-01 -9.345266e-02 1.569037e-01 > Transition dipole moment: 30 -> 34 1.451833e-02 1.547208e-02 1.545527e-02 2.624943e-02 3.690193e-02 3.932612e-02 3.928338e-02 6.671941e-02 > Transition dipole moment: 30 -> 35 -5.735216e-02 -2.957882e-03 -8.205727e-03 5.801166e-02 -1.457747e-01 -7.518187e-03 -2.085688e-02 1.474510e-01 > Transition dipole moment: 30 -> 36 -2.844010e-02 5.965596e-03 -1.917689e-03 2.912225e-02 -7.228755e-02 1.516303e-02 -4.874281e-03 7.402139e-02 > Transition dipole moment: 30 -> 37 -5.346630e-03 1.769185e-04 -6.634314e-04 5.390537e-03 -1.358978e-02 4.496820e-04 -1.686275e-03 1.370138e-02 > Transition dipole moment: 30 -> 38 -6.168178e-02 8.828818e-03 -6.411341e-03 6.263941e-02 -1.567795e-01 2.244062e-02 -1.629601e-02 1.592135e-01 > Transition dipole moment: 30 -> 39 -5.132537e-02 4.779696e-03 -8.250805e-03 5.220359e-02 -1.304561e-01 1.214878e-02 -2.097146e-02 1.326883e-01 > Transition dipole moment: 30 -> 40 -2.017854e-02 1.110587e-02 1.806685e-03 2.310363e-02 -5.128874e-02 2.822830e-02 4.592137e-03 5.872359e-02 > Transition dipole moment: 30 -> 41 -1.441492e-02 -4.187782e-04 -3.533046e-03 1.484748e-02 -3.663908e-02 -1.064428e-03 -8.980109e-03 3.773854e-02 > Transition dipole moment: 30 -> 42 2.791398e-02 -4.375844e-03 1.870222e-03 2.831671e-02 7.095028e-02 -1.112229e-02 4.753630e-03 7.197392e-02 > Transition dipole moment: 30 -> 43 3.191551e-03 -2.541313e-03 -1.115772e-04 4.081264e-03 8.112115e-03 -6.459374e-03 -2.836010e-04 1.037354e-02 > Transition dipole moment: 30 -> 44 -2.598632e-03 -1.796963e-03 8.210436e-04 3.264365e-03 -6.605066e-03 -4.567424e-03 2.086885e-03 8.297189e-03 > Transition dipole moment: 30 -> 45 -6.688941e-03 -1.144242e-03 -6.242689e-04 6.814758e-03 -1.700159e-02 -2.908374e-03 -1.586734e-03 1.732139e-02 > Transition dipole moment: 30 -> 46 -5.100049e-03 2.658544e-03 4.205556e-04 5.766734e-03 -1.296303e-02 6.757345e-03 1.068946e-03 1.465758e-02 > Transition dipole moment: 30 -> 47 8.369640e-03 2.950471e-04 -9.702315e-04 8.430852e-03 2.127351e-02 7.499352e-04 -2.466083e-03 2.142909e-02 > Transition dipole moment: 30 -> 48 -3.541933e-03 -5.528511e-04 -6.584203e-04 3.644784e-03 -9.002697e-03 -1.405207e-03 -1.673538e-03 9.264119e-03 > Transition dipole moment: 30 -> 49 -1.876750e-03 5.625656e-04 -9.119063e-04 2.161075e-03 -4.770224e-03 1.429899e-03 -2.317835e-03 5.492906e-03 > Transition dipole moment: 31 -> 32 7.113767e-02 -1.058775e-02 6.611247e-03 7.222449e-02 1.808140e-01 -2.691139e-02 1.680412e-02 1.835764e-01 > Transition dipole moment: 31 -> 33 -7.625089e-02 -1.419962e-02 -1.832841e-02 7.969792e-02 -1.938105e-01 -3.609185e-02 -4.658618e-02 2.025720e-01 > Transition dipole moment: 31 -> 34 2.431673e-02 6.578727e-02 3.745272e-02 7.951085e-02 6.180698e-02 1.672146e-01 9.519534e-02 2.020965e-01 > Transition dipole moment: 31 -> 35 -2.919419e-04 2.882465e-02 8.506685e-03 3.005511e-02 -7.420424e-04 7.326498e-02 2.162184e-02 7.639248e-02 > Transition dipole moment: 31 -> 36 -1.224919e-02 6.439307e-03 8.409166e-04 1.386414e-02 -3.113434e-02 1.636709e-02 2.137397e-03 3.523914e-02 > Transition dipole moment: 31 -> 37 3.588241e-02 2.767024e-03 2.763052e-02 4.537235e-02 9.120402e-02 7.033075e-03 7.022980e-02 1.153250e-01 > Transition dipole moment: 31 -> 38 9.313826e-02 -3.148840e-03 2.157597e-02 9.565654e-02 2.367339e-01 -8.003555e-03 5.484067e-02 2.431347e-01 > Transition dipole moment: 31 -> 39 1.353784e-02 1.180791e-03 -1.232824e-03 1.364504e-02 3.440976e-02 3.001273e-03 -3.133526e-03 3.468224e-02 > Transition dipole moment: 31 -> 40 -4.970095e-02 3.821661e-03 -7.007709e-03 5.033783e-02 -1.263272e-01 9.713695e-03 -1.781182e-02 1.279460e-01 > Transition dipole moment: 31 -> 41 -2.598144e-03 -1.350272e-03 -1.314672e-03 3.209665e-03 -6.603824e-03 -3.432049e-03 -3.341565e-03 8.158156e-03 > Transition dipole moment: 31 -> 42 -6.841026e-02 7.720529e-03 -1.039118e-02 6.962433e-02 -1.738816e-01 1.962363e-02 -2.641174e-02 1.769674e-01 > Transition dipole moment: 31 -> 43 -8.092170e-03 -3.575296e-03 -5.816651e-03 1.058770e-02 -2.056825e-02 -9.087499e-03 -1.478445e-02 2.691125e-02 > Transition dipole moment: 31 -> 44 -1.117384e-02 -1.194820e-03 6.109356e-04 1.125413e-02 -2.840106e-02 -3.036930e-03 1.552844e-03 2.860515e-02 > Transition dipole moment: 31 -> 45 1.601226e-02 6.104056e-04 3.206297e-05 1.602393e-02 4.069912e-02 1.551497e-03 8.149597e-05 4.072876e-02 > Transition dipole moment: 31 -> 46 1.798302e-02 2.253610e-03 -2.125807e-03 1.824792e-02 4.570828e-02 5.728106e-03 -5.403263e-03 4.638161e-02 > Transition dipole moment: 31 -> 47 4.963535e-03 2.568043e-03 -2.180077e-03 5.998688e-03 1.261605e-02 6.527317e-03 -5.541205e-03 1.524715e-02 > Transition dipole moment: 31 -> 48 5.768286e-03 -7.272863e-04 -1.795472e-03 6.084882e-03 1.466152e-02 -1.848578e-03 -4.563636e-03 1.546623e-02 > Transition dipole moment: 31 -> 49 6.855919e-03 5.103517e-04 4.102624e-05 6.875010e-03 1.742601e-02 1.297185e-03 1.042783e-04 1.747454e-02 > Transition dipole moment: 32 -> 33 -1.734184e-01 -4.061131e-02 -7.388860e-02 1.928283e-01 -4.407858e-01 -1.032237e-01 -1.878061e-01 4.901208e-01 > Transition dipole moment: 32 -> 34 9.078287e-02 -2.340599e-02 9.537819e-03 9.423555e-02 2.307471e-01 -5.949211e-02 2.424272e-02 2.395229e-01 > Transition dipole moment: 32 -> 35 5.358904e-02 -1.146093e-02 1.517027e-02 5.686189e-02 1.362098e-01 -2.913078e-02 3.855899e-02 1.445285e-01 > Transition dipole moment: 32 -> 36 5.397714e-02 5.064736e-03 1.360437e-02 5.589510e-02 1.371962e-01 1.287328e-02 3.457888e-02 1.420712e-01 > Transition dipole moment: 32 -> 37 1.000128e-02 -1.038908e-03 -6.500265e-03 1.197324e-02 2.542073e-02 -2.640640e-03 -1.652203e-02 3.043295e-02 > Transition dipole moment: 32 -> 38 -5.550028e-03 7.733488e-03 1.711571e-03 9.671562e-03 -1.410677e-02 1.965657e-02 4.350380e-03 2.458266e-02 > Transition dipole moment: 32 -> 39 1.495015e-02 -4.737765e-04 4.990392e-03 1.576818e-02 3.799951e-02 -1.204220e-03 1.268431e-02 4.007873e-02 > Transition dipole moment: 32 -> 40 4.449956e-02 5.802183e-04 1.067428e-02 4.576557e-02 1.131066e-01 1.474768e-03 2.713131e-02 1.163245e-01 > Transition dipole moment: 32 -> 41 -5.438936e-02 4.680898e-03 -8.721675e-03 5.528274e-02 -1.382440e-01 1.189766e-02 -2.216829e-02 1.405147e-01 > Transition dipole moment: 32 -> 42 -2.106917e-02 5.915521e-03 -8.864407e-04 2.190180e-02 -5.355249e-02 1.503576e-02 -2.253108e-03 5.566884e-02 > Transition dipole moment: 32 -> 43 -8.231189e-03 3.044656e-04 -1.973720e-03 8.469991e-03 -2.092160e-02 7.738745e-04 -5.016697e-03 2.152857e-02 > Transition dipole moment: 32 -> 44 -3.929772e-03 7.368958e-05 -1.486110e-03 4.202030e-03 -9.988485e-03 1.873003e-04 -3.777315e-03 1.068050e-02 > Transition dipole moment: 32 -> 45 -5.297889e-03 1.281399e-04 -4.130992e-04 5.315514e-03 -1.346589e-02 3.256991e-04 -1.049994e-03 1.351069e-02 > Transition dipole moment: 32 -> 46 -3.059414e-03 -1.288787e-03 1.927257e-03 3.838659e-03 -7.776255e-03 -3.275771e-03 4.898600e-03 9.756900e-03 > Transition dipole moment: 32 -> 47 -2.894897e-05 7.805806e-04 2.384561e-03 2.509238e-03 -7.358097e-05 1.984038e-03 6.060951e-03 6.377848e-03 > Transition dipole moment: 32 -> 48 2.061174e-02 8.808686e-05 -7.531258e-04 2.062568e-02 5.238982e-02 2.238945e-04 -1.914255e-03 5.242526e-02 > Transition dipole moment: 32 -> 49 2.046860e-02 2.217854e-03 1.692106e-03 2.065782e-02 5.202599e-02 5.637224e-03 4.300906e-03 5.250695e-02 > Transition dipole moment: 33 -> 34 -8.594877e-02 8.972681e-02 3.553955e-02 1.292329e-01 -2.184600e-01 2.280628e-01 9.033254e-02 3.284774e-01 > Transition dipole moment: 33 -> 35 7.666826e-02 7.702354e-02 6.056121e-02 1.244118e-01 1.948713e-01 1.957744e-01 1.539313e-01 3.162234e-01 > Transition dipole moment: 33 -> 36 1.802649e-01 3.532141e-02 6.186244e-02 1.938298e-01 4.581877e-01 8.977808e-02 1.572387e-01 4.926662e-01 > Transition dipole moment: 33 -> 37 -3.619919e-03 1.514820e-02 1.666705e-02 2.281145e-02 -9.200918e-03 3.850288e-02 4.236343e-02 5.798094e-02 > Transition dipole moment: 33 -> 38 5.011926e-02 -2.786975e-03 1.354511e-02 5.199209e-02 1.273905e-01 -7.083786e-03 3.442824e-02 1.321507e-01 > Transition dipole moment: 33 -> 39 1.479981e-01 -2.216710e-02 2.135366e-02 1.511648e-01 3.761738e-01 -5.634317e-02 5.427559e-02 3.842228e-01 > Transition dipole moment: 33 -> 40 1.264958e-01 1.705098e-03 3.521526e-02 1.313172e-01 3.215203e-01 4.333928e-03 8.950829e-02 3.337751e-01 > Transition dipole moment: 33 -> 41 -1.426941e-02 -6.513569e-04 -3.332886e-03 1.466794e-02 -3.626922e-02 -1.655584e-03 -8.471354e-03 3.728218e-02 > Transition dipole moment: 33 -> 42 1.499944e-02 -1.034453e-02 -3.862951e-03 1.862565e-02 3.812478e-02 -2.629317e-02 -9.818643e-03 4.734169e-02 > Transition dipole moment: 33 -> 43 1.294236e-02 -7.508487e-03 -1.040119e-02 1.822270e-02 3.289621e-02 -1.908467e-02 -2.643721e-02 4.631750e-02 > Transition dipole moment: 33 -> 44 1.707035e-02 1.046146e-03 -6.731634e-03 1.837951e-02 4.338852e-02 2.659039e-03 -1.711011e-02 4.671606e-02 > Transition dipole moment: 33 -> 45 -2.410572e-03 -1.490738e-03 -2.353190e-03 3.683837e-03 -6.127063e-03 -3.789078e-03 -5.981212e-03 9.363382e-03 > Transition dipole moment: 33 -> 46 8.740969e-03 -2.649167e-03 5.805527e-03 1.082251e-02 2.221733e-02 -6.733512e-03 1.475618e-02 2.750809e-02 > Transition dipole moment: 33 -> 47 -8.596168e-03 -1.560730e-03 7.182946e-03 1.131038e-02 -2.184928e-02 -3.966982e-03 1.825723e-02 2.874813e-02 > Transition dipole moment: 33 -> 48 5.307995e-04 -1.732855e-03 -3.179712e-03 3.659932e-03 1.349158e-03 -4.404480e-03 -8.082023e-03 9.302622e-03 > Transition dipole moment: 33 -> 49 -1.512490e-02 -2.595662e-03 2.191109e-04 1.534757e-02 -3.844366e-02 -6.597516e-03 5.569246e-04 3.900965e-02 > Transition dipole moment: 34 -> 35 -2.450412e-01 3.218214e-02 -1.017000e-02 2.473546e-01 -6.228327e-01 8.179887e-02 -2.584957e-02 6.287128e-01 > Transition dipole moment: 34 -> 36 -8.147019e-02 -1.767711e-02 -3.562607e-02 9.065919e-02 -2.070766e-01 -4.493075e-02 -9.055246e-02 2.304327e-01 > Transition dipole moment: 34 -> 37 -9.435238e-02 7.404935e-02 -5.490788e-02 1.319112e-01 -2.398199e-01 1.882147e-01 -1.395619e-01 3.352848e-01 > Transition dipole moment: 34 -> 38 -8.655453e-02 5.851102e-02 -6.587769e-03 1.046834e-01 -2.199997e-01 1.487202e-01 -1.674444e-02 2.660788e-01 > Transition dipole moment: 34 -> 39 1.268677e-01 -5.551109e-02 7.916190e-03 1.387068e-01 3.224657e-01 -1.410952e-01 2.012095e-02 3.525575e-01 > Transition dipole moment: 34 -> 40 -7.946565e-02 1.745315e-02 -1.749700e-02 8.321987e-02 -2.019816e-01 4.436149e-02 -4.447295e-02 2.115239e-01 > Transition dipole moment: 34 -> 41 3.063921e-02 -5.032560e-03 1.913431e-03 3.110866e-02 7.787711e-02 -1.279149e-02 4.863458e-03 7.907035e-02 > Transition dipole moment: 34 -> 42 5.844958e-02 -1.605379e-02 7.929615e-03 6.113065e-02 1.485640e-01 -4.080467e-02 2.015507e-02 1.553786e-01 > Transition dipole moment: 34 -> 43 1.850015e-02 -2.201001e-02 6.887894e-03 2.956584e-02 4.702271e-02 -5.594387e-02 1.750728e-02 7.514890e-02 > Transition dipole moment: 34 -> 44 -4.255468e-03 -1.127289e-03 1.601888e-03 4.684638e-03 -1.081632e-02 -2.865282e-03 4.071595e-03 1.190716e-02 > Transition dipole moment: 34 -> 45 -1.179212e-02 -5.758406e-03 -9.541895e-04 1.315766e-02 -2.997260e-02 -1.463641e-02 -2.425308e-03 3.344343e-02 > Transition dipole moment: 34 -> 46 4.318675e-03 -2.564511e-03 -9.738289e-04 5.116250e-03 1.097698e-02 -6.518339e-03 -2.475227e-03 1.300421e-02 > Transition dipole moment: 34 -> 47 -2.972721e-02 -7.211713e-03 -2.053288e-03 3.065831e-02 -7.555905e-02 -1.833035e-02 -5.218939e-03 7.792567e-02 > Transition dipole moment: 34 -> 48 -3.701948e-03 -1.023397e-03 5.718711e-04 3.883143e-03 -9.409415e-03 -2.601216e-03 1.453552e-03 9.869966e-03 > Transition dipole moment: 34 -> 49 -1.961950e-03 -1.682109e-03 -1.373393e-03 2.926593e-03 -4.986781e-03 -4.275494e-03 -3.490818e-03 7.438659e-03 > Transition dipole moment: 35 -> 36 5.866452e-03 5.306030e-02 2.654194e-02 5.961783e-02 1.491104e-02 1.348659e-01 6.746291e-02 1.515334e-01 > Transition dipole moment: 35 -> 37 -4.404807e-02 5.436056e-02 -6.085526e-02 9.272899e-02 -1.119591e-01 1.381708e-01 -1.546787e-01 2.356936e-01 > Transition dipole moment: 35 -> 38 -6.933344e-02 5.456393e-02 -8.097334e-03 8.859975e-02 -1.762281e-01 1.386877e-01 -2.058137e-02 2.251981e-01 > Transition dipole moment: 35 -> 39 2.505955e-02 -1.545402e-02 9.418851e-03 3.091153e-02 6.369504e-02 -3.928021e-02 2.394034e-02 7.856929e-02 > Transition dipole moment: 35 -> 40 -7.476513e-02 3.025055e-02 -1.071825e-02 8.136217e-02 -1.900341e-01 7.688925e-02 -2.724307e-02 2.068020e-01 > Transition dipole moment: 35 -> 41 -2.932297e-02 6.819614e-03 -4.494293e-03 3.043916e-02 -7.453158e-02 1.733373e-02 -1.142336e-02 7.736865e-02 > Transition dipole moment: 35 -> 42 2.778339e-02 -1.072006e-02 4.839236e-03 3.017042e-02 7.061834e-02 -2.724768e-02 1.230011e-02 7.668558e-02 > Transition dipole moment: 35 -> 43 -1.808143e-02 -1.698052e-02 4.716915e-03 2.524927e-02 -4.595842e-02 -4.316019e-02 1.198921e-02 6.417725e-02 > Transition dipole moment: 35 -> 44 -2.182528e-02 -3.653237e-03 1.274808e-03 2.216561e-02 -5.547434e-02 -9.285605e-03 3.240240e-03 5.633937e-02 > Transition dipole moment: 35 -> 45 -2.383016e-02 -5.198131e-03 -2.081569e-03 2.447917e-02 -6.057023e-02 -1.321233e-02 -5.290822e-03 6.221986e-02 > Transition dipole moment: 35 -> 46 2.885857e-03 2.420369e-03 4.510262e-04 3.793386e-03 7.335118e-03 6.151965e-03 1.146394e-03 9.641828e-03 > Transition dipole moment: 35 -> 47 -4.856863e-03 5.954617e-04 1.284608e-03 5.059042e-03 -1.234492e-02 1.513513e-03 3.265148e-03 1.285880e-02 > Transition dipole moment: 35 -> 48 9.830497e-03 -2.169024e-04 4.353161e-04 9.842521e-03 2.498664e-02 -5.513109e-04 1.106463e-03 2.501720e-02 > Transition dipole moment: 35 -> 49 8.572202e-03 4.466634e-04 -3.422604e-04 8.590652e-03 2.178837e-02 1.135305e-03 -8.699394e-04 2.183526e-02 > Transition dipole moment: 36 -> 37 -1.146374e-02 -1.392947e-02 2.641032e-02 3.198363e-02 -2.913793e-02 -3.540520e-02 6.712834e-02 8.129429e-02 > Transition dipole moment: 36 -> 38 -2.814664e-02 -2.404248e-03 3.133034e-03 2.842234e-02 -7.154163e-02 -6.110991e-03 7.963380e-03 7.224240e-02 > Transition dipole moment: 36 -> 39 -2.068957e-01 5.420879e-02 -2.668975e-02 2.155383e-01 -5.258764e-01 1.377850e-01 -6.783860e-02 5.478438e-01 > Transition dipole moment: 36 -> 40 -2.065205e-01 2.427724e-02 -3.367456e-02 2.106516e-01 -5.249229e-01 6.170661e-02 -8.559222e-02 5.354230e-01 > Transition dipole moment: 36 -> 41 -7.917657e-03 3.460891e-03 6.869523e-04 8.668274e-03 -2.012468e-02 8.796710e-03 1.746059e-03 2.203256e-02 > Transition dipole moment: 36 -> 42 4.105447e-02 -5.913520e-03 3.996288e-03 4.167025e-02 1.043501e-01 -1.503067e-02 1.015755e-02 1.059152e-01 > Transition dipole moment: 36 -> 43 -4.043991e-02 8.826494e-04 -1.684524e-03 4.048460e-02 -1.027880e-01 2.243471e-03 -4.281635e-03 1.029016e-01 > Transition dipole moment: 36 -> 44 -4.307014e-02 -5.942397e-03 6.563338e-03 4.397075e-02 -1.094734e-01 -1.510407e-02 1.668234e-02 1.117625e-01 > Transition dipole moment: 36 -> 45 -9.493421e-03 -2.069581e-03 -8.258172e-04 9.751419e-03 -2.412987e-02 -5.260352e-03 -2.099018e-03 2.478564e-02 > Transition dipole moment: 36 -> 46 2.905365e-02 1.217296e-02 -2.136889e-03 3.157312e-02 7.384703e-02 3.094058e-02 -5.431430e-03 8.025089e-02 > Transition dipole moment: 36 -> 47 7.404417e-02 4.681103e-03 -4.150681e-03 7.430801e-02 1.882015e-01 1.189818e-02 -1.054998e-02 1.888722e-01 > Transition dipole moment: 36 -> 48 -7.587892e-03 4.559892e-04 1.307247e-03 7.713165e-03 -1.928650e-02 1.159009e-03 3.322691e-03 1.960491e-02 > Transition dipole moment: 36 -> 49 -9.080333e-03 -4.154617e-04 -9.518913e-04 9.139538e-03 -2.307991e-02 -1.055998e-03 -2.419467e-03 2.323039e-02 > Transition dipole moment: 37 -> 38 -8.839746e-02 2.992139e-02 8.921635e-02 1.291083e-01 -2.246840e-01 7.605261e-02 2.267654e-01 3.281607e-01 > Transition dipole moment: 37 -> 39 1.199892e-01 3.320257e-04 -3.162152e-02 1.240864e-01 3.049822e-01 8.439253e-04 -8.037390e-02 3.153963e-01 > Transition dipole moment: 37 -> 40 -2.715391e-02 -1.831703e-02 2.493893e-02 4.116793e-02 -6.901836e-02 -4.655725e-02 6.338844e-02 1.046385e-01 > Transition dipole moment: 37 -> 41 -2.667860e-02 -3.958296e-03 1.548958e-03 2.701509e-02 -6.781026e-02 -1.006099e-02 3.937059e-03 6.866553e-02 > Transition dipole moment: 37 -> 42 7.270186e-02 9.359240e-04 -7.680238e-03 7.311240e-02 1.847897e-01 2.378882e-03 -1.952122e-02 1.858332e-01 > Transition dipole moment: 37 -> 43 -2.921676e-02 6.630094e-03 -2.086401e-02 3.650869e-02 -7.426162e-02 1.685202e-02 -5.303104e-02 9.279585e-02 > Transition dipole moment: 37 -> 44 5.072249e-02 -2.182902e-03 2.757516e-03 5.084427e-02 1.289237e-01 -5.548384e-03 7.008908e-03 1.292333e-01 > Transition dipole moment: 37 -> 45 -3.121158e-02 -9.455913e-05 -5.421813e-03 3.167913e-02 -7.933193e-02 -2.403454e-04 -1.378088e-02 8.052034e-02 > Transition dipole moment: 37 -> 46 1.532743e-03 -2.750872e-03 -2.049208e-04 3.155723e-03 3.895845e-03 -6.992020e-03 -5.208569e-04 8.021050e-03 > Transition dipole moment: 37 -> 47 -3.124604e-02 2.341405e-03 -3.732145e-03 3.155513e-02 -7.941953e-02 5.951260e-03 -9.486168e-03 8.020515e-02 > Transition dipole moment: 37 -> 48 2.499569e-03 -2.674619e-04 1.234662e-04 2.516868e-03 6.353273e-03 -6.798204e-04 3.138199e-04 6.397243e-03 > Transition dipole moment: 37 -> 49 9.828220e-03 -1.664471e-03 1.412243e-03 1.006771e-02 2.498085e-02 -4.230665e-03 3.589563e-03 2.558957e-02 > Transition dipole moment: 38 -> 39 1.913460e-01 5.485774e-02 5.395723e-02 2.062379e-01 4.863532e-01 1.394345e-01 1.371456e-01 5.242045e-01 > Transition dipole moment: 38 -> 40 -1.940890e-02 -9.204355e-02 -4.252622e-02 1.032337e-01 -4.933252e-02 -2.339514e-01 -1.080909e-01 2.623940e-01 > Transition dipole moment: 38 -> 41 1.042613e-02 -7.038362e-03 5.338520e-04 1.259078e-02 2.650058e-02 -1.788974e-02 1.356917e-03 3.200257e-02 > Transition dipole moment: 38 -> 42 -3.107738e-03 1.186399e-02 1.085807e-03 1.231224e-02 -7.899085e-03 3.015525e-02 2.759846e-03 3.129459e-02 > Transition dipole moment: 38 -> 43 -5.752986e-02 1.265238e-02 3.137688e-03 5.898824e-02 -1.462263e-01 3.215915e-02 7.975210e-03 1.499332e-01 > Transition dipole moment: 38 -> 44 2.987844e-03 1.268268e-03 2.649723e-03 4.190077e-03 7.594343e-03 3.223615e-03 6.734924e-03 1.065012e-02 > Transition dipole moment: 38 -> 45 -5.442705e-03 -1.127375e-03 -4.586383e-04 5.577128e-03 -1.383398e-02 -2.865503e-03 -1.165742e-03 1.417565e-02 > Transition dipole moment: 38 -> 46 8.581080e-03 -2.396870e-03 1.074658e-03 8.974118e-03 2.181093e-02 -6.092237e-03 2.731508e-03 2.280994e-02 > Transition dipole moment: 38 -> 47 -3.451020e-02 2.782893e-03 -3.111503e-04 3.462362e-02 -8.771619e-02 7.073411e-03 -7.908652e-04 8.800448e-02 > Transition dipole moment: 38 -> 48 3.779379e-03 -6.787075e-04 3.429816e-04 3.855124e-03 9.606225e-03 -1.725103e-03 8.717725e-04 9.798751e-03 > Transition dipole moment: 38 -> 49 -1.821134e-02 7.640029e-04 -5.411467e-04 1.823539e-02 -4.628861e-02 1.941902e-03 -1.375458e-03 4.634974e-02 > Transition dipole moment: 39 -> 40 3.033316e-01 -1.154978e-01 -5.236310e-03 3.246185e-01 7.709921e-01 -2.935663e-01 -1.330938e-02 8.250982e-01 > Transition dipole moment: 39 -> 41 3.534850e-02 -1.064252e-02 8.402171e-06 3.691584e-02 8.984694e-02 -2.705059e-02 2.135619e-05 9.383074e-02 > Transition dipole moment: 39 -> 42 -5.535173e-02 2.130074e-02 3.800740e-03 5.943047e-02 -1.406901e-01 5.414110e-02 9.660518e-03 1.510572e-01 > Transition dipole moment: 39 -> 43 1.403312e-01 -1.021525e-02 1.100707e-02 1.411324e-01 3.566864e-01 -2.596458e-02 2.797720e-02 3.587229e-01 > Transition dipole moment: 39 -> 44 -4.378052e-02 2.246852e-03 1.197147e-03 4.385448e-02 -1.112790e-01 5.710930e-03 3.042845e-03 1.114670e-01 > Transition dipole moment: 39 -> 45 -1.663320e-02 1.187087e-03 -1.302273e-03 1.672628e-02 -4.227739e-02 3.017274e-03 -3.310047e-03 4.251398e-02 > Transition dipole moment: 39 -> 46 5.724549e-02 9.904302e-04 2.381731e-03 5.730357e-02 1.455035e-01 2.517423e-03 6.053756e-03 1.456512e-01 > Transition dipole moment: 39 -> 47 6.127504e-02 -1.722193e-03 1.719892e-04 6.129948e-02 1.557457e-01 -4.377380e-03 4.371530e-04 1.558078e-01 > Transition dipole moment: 39 -> 48 -1.024410e-02 8.981436e-04 1.462951e-04 1.028444e-02 -2.603791e-02 2.282854e-03 3.718450e-04 2.614043e-02 > Transition dipole moment: 39 -> 49 -7.101402e-03 -1.361870e-03 -1.602741e-03 7.406307e-03 -1.804997e-02 -3.461530e-03 -4.073763e-03 1.882496e-02 > Transition dipole moment: 40 -> 41 -6.001348e-02 1.359580e-02 -2.997404e-03 6.160720e-02 -1.525391e-01 3.455707e-02 -7.618642e-03 1.565899e-01 > Transition dipole moment: 40 -> 42 8.458691e-02 -3.997138e-02 -9.498661e-03 9.403660e-02 2.149985e-01 -1.015971e-01 -2.414319e-02 2.390172e-01 > Transition dipole moment: 40 -> 43 2.285551e-02 -7.607235e-03 2.859663e-03 2.425742e-02 5.809293e-02 -1.933567e-02 7.268541e-03 6.165621e-02 > Transition dipole moment: 40 -> 44 -8.228373e-02 -5.484872e-03 3.422600e-03 8.253732e-02 -2.091444e-01 -1.394116e-02 8.699383e-03 2.097890e-01 > Transition dipole moment: 40 -> 45 -3.873067e-02 -1.467509e-03 -4.199340e-03 3.898529e-02 -9.844357e-02 -3.730036e-03 -1.067366e-02 9.909075e-02 > Transition dipole moment: 40 -> 46 2.665533e-02 3.123351e-03 -4.517811e-04 2.684150e-02 6.775110e-02 7.938769e-03 -1.148313e-03 6.822429e-02 > Transition dipole moment: 40 -> 47 6.032729e-02 4.199036e-05 6.257196e-04 6.033055e-02 1.533367e-01 1.067289e-04 1.590421e-03 1.533450e-01 > Transition dipole moment: 40 -> 48 -4.873922e-03 2.773005e-04 2.824862e-04 4.889971e-03 -1.238828e-02 7.048276e-04 7.180084e-04 1.242907e-02 > Transition dipole moment: 40 -> 49 3.216586e-04 2.958932e-03 9.419664e-04 3.121866e-03 8.175747e-04 7.520857e-03 2.394240e-03 7.934993e-03 > Transition dipole moment: 41 -> 42 2.438128e-02 9.252146e-03 9.822785e-03 2.786640e-02 6.197104e-02 2.351661e-02 2.496703e-02 7.082933e-02 > Transition dipole moment: 41 -> 43 -1.957014e-02 9.518103e-05 -2.057644e-03 1.967824e-02 -4.974234e-02 2.419261e-04 -5.230009e-03 5.001712e-02 > Transition dipole moment: 41 -> 44 -2.381510e-02 -6.700279e-04 2.877288e-05 2.382454e-02 -6.053195e-02 -1.703041e-03 7.313338e-05 6.055595e-02 > Transition dipole moment: 41 -> 45 3.675257e-02 8.555154e-06 4.378690e-03 3.701249e-02 9.341574e-02 2.174504e-05 1.112952e-02 9.407639e-02 > Transition dipole moment: 41 -> 46 1.855564e-02 -8.912196e-04 1.239669e-03 1.861834e-02 4.716373e-02 -2.265255e-03 3.150926e-03 4.732312e-02 > Transition dipole moment: 41 -> 47 -1.817399e-02 2.129919e-03 -1.321106e-03 1.834600e-02 -4.619368e-02 5.413715e-03 -3.357917e-03 4.663090e-02 > Transition dipole moment: 41 -> 48 -7.594430e-02 3.505814e-03 -5.573727e-03 7.622921e-02 -1.930312e-01 8.910893e-03 -1.416700e-02 1.937554e-01 > Transition dipole moment: 41 -> 49 2.538231e-03 -3.926472e-04 -3.984198e-05 2.568730e-03 6.451540e-03 -9.980098e-04 -1.012682e-04 6.529062e-03 > Transition dipole moment: 42 -> 43 4.320510e-02 -2.812080e-03 2.620436e-03 4.337575e-02 1.098164e-01 -7.147596e-03 6.660486e-03 1.102502e-01 > Transition dipole moment: 42 -> 44 4.838179e-02 3.111417e-05 -1.305863e-03 4.839942e-02 1.229743e-01 7.908435e-05 -3.319173e-03 1.230191e-01 > Transition dipole moment: 42 -> 45 -5.657822e-02 2.454737e-03 -5.463631e-03 5.689439e-02 -1.438075e-01 6.239321e-03 -1.388717e-02 1.446111e-01 > Transition dipole moment: 42 -> 46 -9.467888e-03 7.658045e-04 -1.886943e-04 9.500682e-03 -2.406498e-02 1.946481e-03 -4.796131e-04 2.414833e-02 > Transition dipole moment: 42 -> 47 -1.563629e-03 -1.409069e-03 1.090492e-04 2.107677e-03 -3.974349e-03 -3.581497e-03 2.771755e-04 5.357182e-03 > Transition dipole moment: 42 -> 48 -1.518985e-02 1.175934e-03 -1.167648e-03 1.527998e-02 -3.860876e-02 2.988927e-03 -2.967867e-03 3.883784e-02 > Transition dipole moment: 42 -> 49 -6.357723e-02 3.069325e-03 -4.362540e-03 6.380060e-02 -1.615972e-01 7.801448e-03 -1.108847e-02 1.621650e-01 > Transition dipole moment: 43 -> 44 3.584578e-04 1.059454e-03 -1.330300e-03 1.737996e-03 9.111089e-04 2.692864e-03 -3.381285e-03 4.417547e-03 > Transition dipole moment: 43 -> 45 3.425516e-02 3.750374e-03 5.463104e-03 3.489021e-02 8.706796e-02 9.532503e-03 1.388583e-02 8.868210e-02 > Transition dipole moment: 43 -> 46 -1.426960e-03 1.370204e-03 7.806233e-04 2.126746e-03 -3.626971e-03 3.482713e-03 1.984147e-03 5.405649e-03 > Transition dipole moment: 43 -> 47 1.782279e-02 -2.515004e-03 7.006249e-04 1.801299e-02 4.530101e-02 -6.392503e-03 1.780811e-03 4.578447e-02 > Transition dipole moment: 43 -> 48 -1.020193e-03 4.460499e-04 7.111576e-06 1.113465e-03 -2.593073e-03 1.133746e-03 1.807583e-05 2.830147e-03 > Transition dipole moment: 43 -> 49 -5.204384e-03 -5.220990e-04 -5.401790e-04 5.258326e-03 -1.322823e-02 -1.327043e-03 -1.372998e-03 1.336533e-02 > Transition dipole moment: 44 -> 45 8.343716e-04 3.041195e-04 -2.840279e-03 2.975878e-03 2.120762e-03 7.729948e-04 -7.219270e-03 7.563928e-03 > Transition dipole moment: 44 -> 46 5.391302e-02 -5.223887e-03 -6.855473e-03 5.459762e-02 1.370333e-01 -1.327780e-02 -1.742488e-02 1.387733e-01 > Transition dipole moment: 44 -> 47 5.658455e-02 1.195673e-02 -1.127961e-02 5.892372e-02 1.438236e-01 3.039099e-02 -2.866992e-02 1.497692e-01 > Transition dipole moment: 44 -> 48 -4.467530e-04 -1.329869e-03 6.584675e-04 1.549748e-03 -1.135533e-03 -3.380190e-03 1.673658e-03 3.939067e-03 > Transition dipole moment: 44 -> 49 -1.990528e-03 -7.089859e-04 4.354647e-04 2.157427e-03 -5.059418e-03 -1.802063e-03 1.106841e-03 5.483634e-03 > Transition dipole moment: 45 -> 46 -2.109446e-02 -3.022134e-03 -5.565761e-03 2.202469e-02 -5.361678e-02 -7.681500e-03 -1.414676e-02 5.598120e-02 > Transition dipole moment: 45 -> 47 -1.908716e-02 1.269171e-03 -2.749911e-03 1.932595e-02 -4.851473e-02 3.225912e-03 -6.989579e-03 4.912169e-02 > Transition dipole moment: 45 -> 48 -4.032237e-02 -7.014565e-03 -1.133072e-02 4.246743e-02 -1.024893e-01 -1.782925e-02 -2.879983e-02 1.079415e-01 > Transition dipole moment: 45 -> 49 1.678924e-02 6.048238e-04 3.173104e-03 1.709717e-02 4.267401e-02 1.537309e-03 8.065229e-03 4.345667e-02 > Transition dipole moment: 46 -> 47 3.359235e-01 -1.536745e-01 -1.145819e-02 3.695832e-01 8.538325e-01 -3.906016e-01 -2.912383e-02 9.393869e-01 > Transition dipole moment: 46 -> 48 -6.140495e-02 1.984808e-02 -1.273462e-03 6.454561e-02 -1.560759e-01 5.044879e-02 -3.236817e-03 1.640586e-01 > Transition dipole moment: 46 -> 49 -1.741272e-02 1.094953e-02 3.280263e-03 2.082919e-02 -4.425873e-02 2.783094e-02 8.337600e-03 5.294253e-02 > Transition dipole moment: 47 -> 48 8.615350e-02 -1.911027e-02 5.898279e-03 8.844444e-02 2.189804e-01 -4.857348e-02 1.499193e-02 2.248034e-01 > Transition dipole moment: 47 -> 49 2.527686e-02 -1.433137e-02 -3.182038e-03 2.923069e-02 6.424739e-02 -3.642672e-02 -8.087935e-03 7.429703e-02 > Transition dipole moment: 48 -> 49 -1.295970e-02 -7.408914e-03 -7.202265e-03 1.657464e-02 -3.294029e-02 -1.883158e-02 -1.830633e-02 4.212853e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643984e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927149e+01 -2.094630e-01 -5.699823e+00 < Ef and Eb: 6 7.324445e-01 1.993099e+01 -2.232090e-01 -6.073876e+00 < Ef and Eb: 7 7.593196e-01 2.066230e+01 -2.423648e-01 -6.595136e+00 < Ef and Eb: 8 7.607142e-01 2.070025e+01 -2.396101e-01 -6.520176e+00 < Ef and Eb: 9 7.545215e-01 2.053174e+01 -2.193092e-01 -5.967755e+00 < Ef and Eb: 10 7.556052e-01 2.056123e+01 -2.180705e-01 -5.934048e+00 < Ef and Eb: 11 7.587236e-01 2.064608e+01 -2.186095e-01 -5.948716e+00 < Ef and Eb: 12 7.609866e-01 2.070766e+01 -2.138641e-01 -5.819584e+00 < Ef and Eb: 13 7.750815e-01 2.109121e+01 -2.017285e-01 -5.489355e+00 < Ef and Eb: 14 8.099413e-01 2.203980e+01 -2.347120e-01 -6.386888e+00 < Ef and Eb: 15 8.243829e-01 2.243278e+01 -2.451189e-01 -6.670077e+00 < Ef and Eb: 16 8.188406e-01 2.228197e+01 -2.336478e-01 -6.357931e+00 < Ef and Eb: 17 8.240163e-01 2.242280e+01 -2.382958e-01 -6.484412e+00 < Ef and Eb: 18 8.212255e-01 2.234686e+01 -2.198308e-01 -5.981949e+00 < Ef and Eb: 19 7.793287e-01 2.120678e+01 -1.735254e-01 -4.721905e+00 < Ef and Eb: 20 8.292418e-01 2.256500e+01 -2.143363e-01 -5.832435e+00 < Ef and Eb: 21 8.251625e-01 2.245399e+01 -2.050396e-01 -5.579456e+00 < Ef and Eb: 22 8.320663e-01 2.264186e+01 -2.051758e-01 -5.583162e+00 < Ef and Eb: 23 8.475961e-01 2.306445e+01 -1.938952e-01 -5.276198e+00 < Ef and Eb: 24 8.542240e-01 2.324480e+01 -1.946054e-01 -5.295526e+00 < Ef and Eb: 25 9.174238e-01 2.496457e+01 -2.106971e-01 -5.733406e+00 < Ef and Eb: 26 9.359523e-01 2.546876e+01 -2.115761e-01 -5.757324e+00 < Ef and Eb: 27 9.374469e-01 2.550943e+01 -2.089660e-01 -5.686301e+00 < Ef and Eb: 28 9.403688e-01 2.558894e+01 -2.030094e-01 -5.524212e+00 < Ef and Eb: 29 9.423208e-01 2.564206e+01 -2.041969e-01 -5.556524e+00 < Ef and Eb: 30 9.430050e-01 2.566068e+01 -2.039571e-01 -5.550001e+00 < Ef and Eb: 31 9.424286e-01 2.564499e+01 -2.017710e-01 -5.490514e+00 < Ef and Eb: 32 9.727086e-01 2.646896e+01 -1.876819e-01 -5.107126e+00 < Ef and Eb: 33 1.021398e+00 2.779386e+01 -2.344793e-01 -6.380556e+00 < Ef and Eb: 34 1.024252e+00 2.787155e+01 -2.286355e-01 -6.221539e+00 < Ef and Eb: 35 9.772012e-01 2.659121e+01 -1.525692e-01 -4.151653e+00 < Ef and Eb: 36 1.082025e+00 2.944363e+01 -1.734649e-01 -4.720259e+00 < Ef and Eb: 37 1.084150e+00 2.950145e+01 -1.222634e-01 -3.326984e+00 < Ef and Eb: 38 1.201646e+00 3.269871e+01 -1.973864e-01 -5.371200e+00 < Ef and Eb: 39 1.207055e+00 3.284590e+01 -1.975848e-01 -5.376599e+00 < Ef and Eb: 40 1.212730e+00 3.300032e+01 -1.975013e-01 -5.374328e+00 < Ef and Eb: 41 1.213495e+00 3.302115e+01 -1.961621e-01 -5.337886e+00 < Ef and Eb: 42 1.281533e+00 3.487258e+01 -1.927692e-01 -5.245559e+00 < Ef and Eb: 43 1.522040e+00 4.141714e+01 -1.688569e-01 -4.594867e+00 < Ef and Eb: 44 1.549895e+00 4.217513e+01 -1.906590e-01 -5.188137e+00 < Ef and Eb: 45 1.642271e+00 4.468883e+01 -2.042159e-01 -5.557041e+00 < Ef and Eb: 46 1.645812e+00 4.478519e+01 -1.999188e-01 -5.440111e+00 < Ef and Eb: 47 1.653053e+00 4.498223e+01 -2.044662e-01 -5.563853e+00 < Ef and Eb: 48 1.651957e+00 4.495239e+01 -1.988552e-01 -5.411168e+00 < Ef and Eb: 49 1.719393e+00 4.678744e+01 -1.661727e-01 -4.521826e+00 > Ef and Eb: 1 3.577213e-01 9.734170e+00 -1.966030e-01 -5.349882e+00 > Ef and Eb: 2 4.723389e-01 1.285310e+01 -2.333107e-01 -6.348759e+00 > Ef and Eb: 3 4.760973e-01 1.295537e+01 -2.259249e-01 -6.147780e+00 > Ef and Eb: 4 5.286767e-01 1.438614e+01 -2.089319e-01 -5.685371e+00 > Ef and Eb: 5 5.826675e-01 1.585532e+01 -2.310265e-01 -6.286601e+00 > Ef and Eb: 6 6.313807e-01 1.718088e+01 -2.498342e-01 -6.798390e+00 > Ef and Eb: 7 5.971903e-01 1.625050e+01 -2.129235e-01 -5.793991e+00 > Ef and Eb: 8 6.252850e-01 1.701501e+01 -2.364909e-01 -6.435296e+00 > Ef and Eb: 9 6.343272e-01 1.726106e+01 -2.285282e-01 -6.218619e+00 > Ef and Eb: 10 6.425812e-01 1.748567e+01 -2.322630e-01 -6.320249e+00 > Ef and Eb: 11 6.405363e-01 1.743002e+01 -2.267051e-01 -6.169008e+00 > Ef and Eb: 12 6.448012e-01 1.754607e+01 -1.982485e-01 -5.394660e+00 > Ef and Eb: 13 6.761868e-01 1.840013e+01 -2.166038e-01 -5.894136e+00 > Ef and Eb: 14 7.106005e-01 1.933658e+01 -2.257711e-01 -6.143594e+00 > Ef and Eb: 15 7.067701e-01 1.923235e+01 -2.121766e-01 -5.773664e+00 > Ef and Eb: 16 7.226951e-01 1.966569e+01 -2.192175e-01 -5.965261e+00 > Ef and Eb: 17 7.307845e-01 1.988582e+01 -2.207042e-01 -6.005715e+00 > Ef and Eb: 18 7.355467e-01 2.001540e+01 -2.222502e-01 -6.047785e+00 > Ef and Eb: 19 7.701788e-01 2.095780e+01 -2.338621e-01 -6.363762e+00 > Ef and Eb: 20 7.619023e-01 2.073258e+01 -2.032751e-01 -5.531442e+00 > Ef and Eb: 21 7.591006e-01 2.065635e+01 -1.956048e-01 -5.322721e+00 > Ef and Eb: 22 7.652832e-01 2.082458e+01 -1.968185e-01 -5.355748e+00 > Ef and Eb: 23 7.881857e-01 2.144780e+01 -1.908716e-01 -5.193923e+00 > Ef and Eb: 24 7.793120e-01 2.120633e+01 -1.707682e-01 -4.646876e+00 > Ef and Eb: 25 8.428614e-01 2.293561e+01 -2.138512e-01 -5.819233e+00 > Ef and Eb: 26 8.430447e-01 2.294060e+01 -1.922007e-01 -5.230090e+00 > Ef and Eb: 27 8.679687e-01 2.361882e+01 -2.091294e-01 -5.690747e+00 > Ef and Eb: 28 8.851519e-01 2.408640e+01 -2.059855e-01 -5.605194e+00 > Ef and Eb: 29 8.877849e-01 2.415805e+01 -2.030955e-01 -5.526553e+00 > Ef and Eb: 30 9.070902e-01 2.468338e+01 -2.083930e-01 -5.670709e+00 > Ef and Eb: 31 9.071039e-01 2.468375e+01 -2.020284e-01 -5.497518e+00 > Ef and Eb: 32 9.291080e-01 2.528252e+01 -2.084040e-01 -5.671008e+00 > Ef and Eb: 33 9.282279e-01 2.525857e+01 -1.952058e-01 -5.311863e+00 > Ef and Eb: 34 9.552915e-01 2.599501e+01 -1.981261e-01 -5.391329e+00 > Ef and Eb: 35 9.715627e-01 2.643778e+01 -1.994682e-01 -5.427850e+00 > Ef and Eb: 36 9.840572e-01 2.677777e+01 -1.776340e-01 -4.833706e+00 > Ef and Eb: 37 1.061384e+00 2.888196e+01 -1.949237e-01 -5.304185e+00 > Ef and Eb: 38 1.114323e+00 3.032252e+01 -1.772451e-01 -4.823122e+00 > Ef and Eb: 39 1.136256e+00 3.091934e+01 -1.778855e-01 -4.840551e+00 > Ef and Eb: 40 1.142209e+00 3.108134e+01 -1.647594e-01 -4.483367e+00 > Ef and Eb: 41 1.183384e+00 3.220178e+01 -1.928728e-01 -5.248377e+00 > Ef and Eb: 42 1.198307e+00 3.260785e+01 -1.922306e-01 -5.230904e+00 > Ef and Eb: 43 1.332222e+00 3.625189e+01 -1.764096e-01 -4.800387e+00 > Ef and Eb: 44 1.513330e+00 4.118013e+01 -2.024811e-01 -5.509836e+00 > Ef and Eb: 45 1.570923e+00 4.274734e+01 -1.990689e-01 -5.416982e+00 > Ef and Eb: 46 1.599957e+00 4.353739e+01 -1.907797e-01 -5.191420e+00 > Ef and Eb: 47 1.601207e+00 4.357141e+01 -1.793581e-01 -4.880622e+00 > Ef and Eb: 48 1.634595e+00 4.447995e+01 -2.010610e-01 -5.471193e+00 > Ef and Eb: 49 1.651911e+00 4.495114e+01 -2.028833e-01 -5.520779e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet.in > temp.dat command: diff c2h6_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> H2S <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_zindos_directCIS_singlet.in > temp.dat command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_zindos_directCIS_singlet.in > temp.dat command: diff h2s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> H2O <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2o_zindos_directCIS_singlet.in > temp.dat command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2o_zindos_directCIS_singlet.in > temp.dat command: diff h2o_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C4H4S(Thiophene) <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c4h4s_zindos_directCIS_singlet.in > temp.dat command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.556584e+00 -4.235715e+01 < Energy of MO: 1 occ -1.117081e+00 -3.039757e+01 < Energy of MO: 2 occ -1.048540e+00 -2.853245e+01 < Energy of MO: 3 occ -8.365513e-01 -2.276390e+01 < Energy of MO: 4 occ -8.077720e-01 -2.198077e+01 < Energy of MO: 5 occ -7.331137e-01 -1.994920e+01 < Energy of MO: 6 occ -5.467498e-01 -1.487794e+01 < Energy of MO: 7 occ -5.242942e-01 -1.426688e+01 < Energy of MO: 8 occ -5.215342e-01 -1.419178e+01 < Energy of MO: 9 occ -5.058713e-01 -1.376557e+01 < Energy of MO: 10 occ -4.704040e-01 -1.280045e+01 < Energy of MO: 11 occ -3.688899e-01 -1.003808e+01 < Energy of MO: 12 occ -3.096745e-01 -8.426740e+00 < Energy of MO: 13 unocc 1.016256e-02 2.765395e-01 < Energy of MO: 14 unocc 7.420231e-02 2.019164e+00 < Energy of MO: 15 unocc 1.009512e-01 2.747045e+00 < Energy of MO: 16 unocc 1.102989e-01 3.001409e+00 < Energy of MO: 17 unocc 1.636459e-01 4.453067e+00 < Energy of MO: 18 unocc 1.886526e-01 5.133540e+00 < Energy of MO: 19 unocc 2.590507e-01 7.049185e+00 < Energy of MO: 20 unocc 2.999869e-01 8.163125e+00 < Energy of MO: 21 unocc 3.353187e-01 9.124559e+00 < Energy of MO: 22 unocc 3.998578e-01 1.088077e+01 < Energy of MO: 23 unocc 4.174380e-01 1.135916e+01 > Energy of MO: 0 occ -1.512808e+00 -4.116593e+01 > Energy of MO: 1 occ -1.119329e+00 -3.045874e+01 > Energy of MO: 2 occ -1.028951e+00 -2.799940e+01 > Energy of MO: 3 occ -8.323005e-01 -2.264823e+01 > Energy of MO: 4 occ -7.968830e-01 -2.168446e+01 > Energy of MO: 5 occ -7.427405e-01 -2.021116e+01 > Energy of MO: 6 occ -5.540121e-01 -1.507556e+01 > Energy of MO: 7 occ -5.263781e-01 -1.432359e+01 > Energy of MO: 8 occ -5.165141e-01 -1.405518e+01 > Energy of MO: 9 occ -5.063872e-01 -1.377961e+01 > Energy of MO: 10 occ -4.547379e-01 -1.237415e+01 > Energy of MO: 11 occ -3.651279e-01 -9.935715e+00 > Energy of MO: 12 occ -3.019277e-01 -8.215936e+00 > Energy of MO: 13 unocc 1.108817e-02 3.017270e-01 > Energy of MO: 14 unocc 2.301675e-02 6.263226e-01 > Energy of MO: 15 unocc 7.469665e-02 2.032616e+00 > Energy of MO: 16 unocc 1.145114e-01 3.116037e+00 > Energy of MO: 17 unocc 1.790299e-01 4.871690e+00 > Energy of MO: 18 unocc 1.870465e-01 5.089834e+00 > Energy of MO: 19 unocc 2.722350e-01 7.407950e+00 > Energy of MO: 20 unocc 2.935092e-01 7.986855e+00 > Energy of MO: 21 unocc 3.359115e-01 9.140691e+00 > Energy of MO: 22 unocc 3.944117e-01 1.073257e+01 > Energy of MO: 23 unocc 4.410160e-01 1.200075e+01 < Electronic energy(SCF): -7.823525e+00 -2.128907e+02 > Electronic energy(SCF): -7.698087e+00 -2.094773e+02 < Total Dipole moment(SCF): -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 > Total Dipole moment(SCF): -1.338293e+01 4.966704e+00 -8.958940e-02 1.427512e+01 -3.401602e+01 1.262411e+01 -2.277136e-01 3.628374e+01 < Electronic Dipole moment(SCF): -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 > Electronic Dipole moment(SCF): -2.720385e+01 1.041695e+01 -2.025366e-01 2.913080e+01 -6.914531e+01 2.647725e+01 -5.147967e-01 7.404312e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.281197e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.537660e-02 < Mulliken charge(SCF): 0 2 C 4.000000e+00 -4.542027e-02 < Mulliken charge(SCF): 0 3 C 4.000000e+00 -2.278119e-02 < Mulliken charge(SCF): 0 4 S 6.000000e+00 -5.182758e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 5.504538e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.905740e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.903196e-02 < Mulliken charge(SCF): 0 8 H 1.000000e+00 5.508287e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.007724e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.141667e-01 > Mulliken charge(SCF): 0 2 C 4.000000e+00 -2.877045e-02 > Mulliken charge(SCF): 0 3 C 4.000000e+00 -4.856267e-02 > Mulliken charge(SCF): 0 4 S 6.000000e+00 -1.383698e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.967116e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 9.797228e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.911285e-02 > Mulliken charge(SCF): 0 8 H 1.000000e+00 4.865770e-02 < Excitation energies: 1 1.661873e-01 4.522222e+00 9.761394e-01 (12 -> 13) < Excitation energies: 2 2.019478e-01 5.495322e+00 7.509367e-01 (11 -> 13) < Excitation energies: 3 2.150153e-01 5.850911e+00 9.773129e-01 (12 -> 15) < Excitation energies: 4 2.226401e-01 6.058394e+00 9.639444e-01 (12 -> 16) < Excitation energies: 5 2.361561e-01 6.426187e+00 7.245064e-01 (12 -> 14) < Excitation energies: 6 2.674016e-01 7.276426e+00 8.828586e-01 (12 -> 17) < Excitation energies: 7 2.715666e-01 7.389763e+00 9.494900e-01 (11 -> 14) < Excitation energies: 8 2.787443e-01 7.585079e+00 8.482096e-01 (10 -> 13) < Excitation energies: 9 2.793227e-01 7.600819e+00 8.740392e-01 (11 -> 15) < Excitation energies: 10 2.832360e-01 7.707304e+00 8.068755e-01 (11 -> 16) < Excitation energies: 11 2.964258e-01 8.066222e+00 9.016568e-01 (12 -> 18) < Excitation energies: 12 3.127972e-01 8.511712e+00 8.901147e-01 (8 -> 13) < Excitation energies: 13 3.175929e-01 8.642213e+00 9.316865e-01 (7 -> 13) < Excitation energies: 14 3.288775e-01 8.949284e+00 6.927072e-01 (10 -> 14) < Excitation energies: 15 3.370976e-01 9.172966e+00 8.673185e-01 (11 -> 17) < Excitation energies: 16 3.394232e-01 9.236248e+00 8.865555e-01 (9 -> 13) < Excitation energies: 17 3.504564e-01 9.536479e+00 9.555697e-01 (12 -> 19) < Excitation energies: 18 3.642536e-01 9.911923e+00 8.971153e-01 (11 -> 18) < Excitation energies: 19 3.674229e-01 9.998166e+00 7.429269e-01 (6 -> 13) < Excitation energies: 20 3.780525e-01 1.028742e+01 8.320635e-01 (8 -> 14) < Excitation energies: 21 3.812890e-01 1.037548e+01 8.859893e-01 (12 -> 20) < Excitation energies: 22 3.904832e-01 1.062567e+01 7.953648e-01 (10 -> 15) < Excitation energies: 23 3.918243e-01 1.066217e+01 -6.370648e-01 (7 -> 14) < Excitation energies: 24 3.940953e-01 1.072396e+01 9.209447e-01 (10 -> 16) < Excitation energies: 25 4.027849e-01 1.096042e+01 9.118807e-01 (9 -> 14) < Excitation energies: 26 4.145075e-01 1.127941e+01 7.816798e-01 (9 -> 16) < Excitation energies: 27 4.227899e-01 1.150479e+01 9.006375e-01 (9 -> 15) < Excitation energies: 28 4.313772e-01 1.173846e+01 9.099108e-01 (12 -> 21) < Excitation energies: 29 4.342145e-01 1.181567e+01 8.470442e-01 (6 -> 14) < Excitation energies: 30 4.344532e-01 1.182217e+01 7.176787e-01 (7 -> 15) < Excitation energies: 31 4.482437e-01 1.219743e+01 8.256241e-01 (11 -> 19) < Excitation energies: 32 4.514889e-01 1.228574e+01 7.853359e-01 (8 -> 15) < Excitation energies: 33 4.560798e-01 1.241066e+01 7.789339e-01 (7 -> 16) < Excitation energies: 34 4.605239e-01 1.253159e+01 6.273025e-01 (10 -> 17) < Excitation energies: 35 4.636678e-01 1.261714e+01 -7.663373e-01 (12 -> 22) < Excitation energies: 36 4.666590e-01 1.269854e+01 6.727197e-01 (6 -> 16) < Excitation energies: 37 4.693851e-01 1.277272e+01 6.857217e-01 (11 -> 20) < Excitation energies: 38 4.707762e-01 1.281057e+01 6.457846e-01 (6 -> 16) < Excitation energies: 39 4.806216e-01 1.307848e+01 9.233087e-01 (6 -> 15) < Excitation energies: 40 4.892883e-01 1.331432e+01 5.651363e-01 (10 -> 18) < Excitation energies: 41 4.914583e-01 1.337337e+01 5.301513e-01 (9 -> 17) < Excitation energies: 42 4.965345e-01 1.351150e+01 8.569027e-01 (12 -> 23) < Excitation energies: 43 5.037047e-01 1.370661e+01 7.293903e-01 (8 -> 17) < Excitation energies: 44 5.052532e-01 1.374875e+01 8.479715e-01 (7 -> 17) < Excitation energies: 45 5.174783e-01 1.408141e+01 7.297419e-01 (11 -> 21) < Excitation energies: 46 5.282413e-01 1.437429e+01 6.537729e-01 (10 -> 19) < Excitation energies: 47 5.292202e-01 1.440093e+01 -8.011001e-01 (9 -> 18) < Excitation energies: 48 5.332671e-01 1.451105e+01 8.029299e-01 (7 -> 18) < Excitation energies: 49 5.341617e-01 1.453540e+01 7.995780e-01 (8 -> 18) < Excitation energies: 50 5.476132e-01 1.490143e+01 9.782631e-01 (5 -> 13) < Excitation energies: 51 5.612933e-01 1.527369e+01 7.460825e-01 (6 -> 17) < Excitation energies: 52 5.685291e-01 1.547059e+01 6.967429e-01 (6 -> 18) < Excitation energies: 53 5.721373e-01 1.556877e+01 8.979246e-01 (9 -> 19) < Excitation energies: 54 5.781656e-01 1.573281e+01 8.965049e-01 (11 -> 22) < Excitation energies: 55 5.793917e-01 1.576618e+01 8.842278e-01 (11 -> 23) < Excitation energies: 56 5.798800e-01 1.577946e+01 -6.229347e-01 (6 -> 18) < Excitation energies: 57 5.992973e-01 1.630784e+01 7.815344e-01 (8 -> 19) < Excitation energies: 58 6.009661e-01 1.635325e+01 8.416366e-01 (7 -> 19) < Excitation energies: 59 6.070235e-01 1.651808e+01 9.834478e-01 (5 -> 14) < Excitation energies: 60 6.115993e-01 1.664260e+01 9.244228e-01 (9 -> 20) < Excitation energies: 61 6.207225e-01 1.689085e+01 9.880931e-01 (4 -> 13) < Excitation energies: 62 6.229519e-01 1.695152e+01 8.218903e-01 (6 -> 19) < Excitation energies: 63 6.309203e-01 1.716835e+01 8.268773e-01 (10 -> 21) < Excitation energies: 64 6.394621e-01 1.740079e+01 8.810081e-01 (8 -> 20) < Excitation energies: 65 6.443294e-01 1.753324e+01 9.869870e-01 (3 -> 13) < Excitation energies: 66 6.483383e-01 1.764233e+01 8.623206e-01 (7 -> 20) < Excitation energies: 67 6.518429e-01 1.773769e+01 9.196564e-01 (5 -> 15) < Excitation energies: 68 6.539666e-01 1.779548e+01 8.180714e-01 (5 -> 16) < Excitation energies: 69 6.633265e-01 1.805018e+01 7.747758e-01 (9 -> 21) < Excitation energies: 70 6.643148e-01 1.807707e+01 6.662754e-01 (7 -> 21) < Excitation energies: 71 6.739598e-01 1.833953e+01 6.564681e-01 (6 -> 20) < Excitation energies: 72 6.750720e-01 1.836979e+01 7.412542e-01 (8 -> 21) < Excitation energies: 73 6.824498e-01 1.857055e+01 9.845565e-01 (4 -> 14) < Excitation energies: 74 6.930356e-01 1.885861e+01 -5.894543e-01 (10 -> 22) < Excitation energies: 75 6.965945e-01 1.895545e+01 8.296884e-01 (10 -> 23) < Excitation energies: 76 7.101068e-01 1.932314e+01 9.841195e-01 (3 -> 14) < Excitation energies: 77 7.123561e-01 1.938435e+01 8.841330e-01 (6 -> 21) < Excitation energies: 78 7.163029e-01 1.949175e+01 9.709177e-01 (9 -> 22) < Excitation energies: 79 7.244700e-01 1.971399e+01 -7.079588e-01 (5 -> 17) < Excitation energies: 80 7.262873e-01 1.976344e+01 7.215184e-01 (7 -> 22) < Excitation energies: 81 7.349246e-01 1.999848e+01 9.482505e-01 (9 -> 23) < Excitation energies: 82 7.394928e-01 2.012278e+01 8.006398e-01 (4 -> 15) < Excitation energies: 83 7.398782e-01 2.013327e+01 8.085043e-01 (8 -> 22) < Excitation energies: 84 7.480581e-01 2.035586e+01 7.513239e-01 (4 -> 16) < Excitation energies: 85 7.527846e-01 2.048447e+01 6.792601e-01 (8 -> 23) < Excitation energies: 86 7.589901e-01 2.065334e+01 -6.313916e-01 (6 -> 22) < Excitation energies: 87 7.613154e-01 2.071661e+01 7.755998e-01 (5 -> 18) < Excitation energies: 88 7.641507e-01 2.079377e+01 7.760965e-01 (3 -> 15) < Excitation energies: 89 7.756699e-01 2.110722e+01 6.293075e-01 (6 -> 23) < Excitation energies: 90 7.839564e-01 2.133271e+01 6.522108e-01 (6 -> 23) < Excitation energies: 91 7.898339e-01 2.149265e+01 7.037785e-01 (7 -> 23) < Excitation energies: 92 8.006820e-01 2.178784e+01 6.618122e-01 (5 -> 19) < Excitation energies: 93 8.201361e-01 2.231722e+01 6.698611e-01 (5 -> 19) < Excitation energies: 94 8.210302e-01 2.234155e+01 9.348779e-01 (3 -> 17) < Excitation energies: 95 8.339828e-01 2.269401e+01 8.475383e-01 (4 -> 18) < Excitation energies: 96 8.487034e-01 2.309458e+01 8.975355e-01 (5 -> 20) < Excitation energies: 97 8.592579e-01 2.338178e+01 9.477764e-01 (3 -> 18) < Excitation energies: 98 8.651151e-01 2.354117e+01 9.934763e-01 (2 -> 13) < Excitation energies: 99 8.849068e-01 2.407973e+01 8.820543e-01 (4 -> 19) < Excitation energies: 100 8.920987e-01 2.427544e+01 8.230512e-01 (5 -> 21) < Excitation energies: 101 9.241457e-01 2.514749e+01 6.925673e-01 (4 -> 20) < Excitation energies: 102 9.250515e-01 2.517213e+01 9.683518e-01 (2 -> 14) < Excitation energies: 103 9.333116e-01 2.539691e+01 6.077819e-01 (4 -> 20) < Excitation energies: 104 9.351207e-01 2.544613e+01 9.803456e-01 (1 -> 13) < Excitation energies: 105 9.533635e-01 2.594255e+01 7.361026e-01 (5 -> 23) < Excitation energies: 106 9.610519e-01 2.615176e+01 8.314173e-01 (4 -> 21) < Excitation energies: 107 9.708783e-01 2.641915e+01 7.901319e-01 (5 -> 22) < Excitation energies: 108 9.713962e-01 2.643325e+01 8.687173e-01 (2 -> 15) < Excitation energies: 109 9.779473e-01 2.661151e+01 6.042679e-01 (3 -> 20) < Excitation energies: 110 9.902775e-01 2.694704e+01 8.324909e-01 (3 -> 21) < Excitation energies: 111 9.942365e-01 2.705477e+01 9.917740e-01 (1 -> 14) < Excitation energies: 112 1.005258e+00 2.735469e+01 7.992138e-01 (2 -> 16) < Excitation energies: 113 1.023562e+00 2.785277e+01 7.317853e-01 (4 -> 23) < Excitation energies: 114 1.028780e+00 2.799475e+01 -8.170573e-01 (4 -> 22) < Excitation energies: 115 1.039825e+00 2.829532e+01 8.002433e-01 (2 -> 17) < Excitation energies: 116 1.042433e+00 2.836628e+01 9.585970e-01 (3 -> 22) < Excitation energies: 117 1.062722e+00 2.891836e+01 7.861942e-01 (2 -> 18) < Excitation energies: 118 1.083374e+00 2.948035e+01 6.891190e-01 (3 -> 23) < Excitation energies: 119 1.087568e+00 2.959448e+01 -5.919900e-01 (1 -> 15) < Excitation energies: 120 1.094163e+00 2.977392e+01 5.346733e-01 (3 -> 23) < Excitation energies: 121 1.101752e+00 2.998045e+01 9.382076e-01 (1 -> 17) < Excitation energies: 122 1.140592e+00 3.103734e+01 9.331940e-01 (1 -> 18) < Excitation energies: 123 1.150308e+00 3.130172e+01 9.153410e-01 (2 -> 19) < Excitation energies: 124 1.178729e+00 3.207511e+01 9.660173e-01 (2 -> 20) < Excitation energies: 125 1.196311e+00 3.255355e+01 9.031929e-01 (2 -> 21) < Excitation energies: 126 1.201118e+00 3.268434e+01 9.016798e-01 (1 -> 19) < Excitation energies: 127 1.240436e+00 3.375425e+01 9.676498e-01 (1 -> 20) < Excitation energies: 128 1.263378e+00 3.437853e+01 9.160166e-01 (2 -> 22) < Excitation energies: 129 1.273082e+00 3.464261e+01 8.993056e-01 (1 -> 21) < Excitation energies: 130 1.286293e+00 3.500209e+01 9.835142e-01 (2 -> 23) < Excitation energies: 131 1.340830e+00 3.648613e+01 9.762557e-01 (1 -> 22) < Excitation energies: 132 1.363417e+00 3.710075e+01 9.727630e-01 (1 -> 23) < Excitation energies: 133 1.369835e+00 3.727542e+01 9.984118e-01 (0 -> 13) < Excitation energies: 134 1.430042e+00 3.891373e+01 9.980196e-01 (0 -> 14) < Excitation energies: 135 1.498625e+00 4.078000e+01 9.721860e-01 (0 -> 15) < Excitation energies: 136 1.509424e+00 4.107383e+01 9.796998e-01 (0 -> 16) < Excitation energies: 137 1.540137e+00 4.190961e+01 9.917402e-01 (0 -> 17) < Excitation energies: 138 1.559836e+00 4.244563e+01 9.960275e-01 (0 -> 18) < Excitation energies: 139 1.645089e+00 4.476550e+01 9.917200e-01 (0 -> 19) < Excitation energies: 140 1.673982e+00 4.555174e+01 9.816070e-01 (0 -> 20) < Excitation energies: 141 1.725263e+00 4.694718e+01 9.778361e-01 (0 -> 21) < Excitation energies: 142 1.793546e+00 4.880527e+01 9.900674e-01 (0 -> 23) < Excitation energies: 143 1.794580e+00 4.883339e+01 9.940952e-01 (0 -> 22) > Excitation energies: 1 1.103287e-01 3.002221e+00 9.619455e-01 (12 -> 13) > Excitation energies: 2 1.662702e-01 4.524478e+00 9.458686e-01 (12 -> 14) > Excitation energies: 3 1.853287e-01 5.043090e+00 9.622189e-01 (11 -> 13) > Excitation energies: 4 2.013658e-01 5.479486e+00 8.633941e-01 (12 -> 15) > Excitation energies: 5 2.216211e-01 6.030666e+00 9.671448e-01 (12 -> 16) > Excitation energies: 6 2.292967e-01 6.239531e+00 8.292899e-01 (11 -> 14) > Excitation energies: 7 2.636512e-01 7.174373e+00 9.107590e-01 (11 -> 15) > Excitation energies: 8 2.704037e-01 7.358118e+00 9.088719e-01 (10 -> 14) > Excitation energies: 9 2.798895e-01 7.616241e+00 7.247763e-01 (12 -> 17) > Excitation energies: 10 2.819644e-01 7.672704e+00 -7.274591e-01 (11 -> 16) > Excitation energies: 11 2.891064e-01 7.867047e+00 9.599767e-01 (12 -> 18) > Excitation energies: 12 3.061560e-01 8.330996e+00 8.319106e-01 (10 -> 13) > Excitation energies: 13 3.107688e-01 8.456518e+00 8.105723e-01 (9 -> 14) > Excitation energies: 14 3.210506e-01 8.736301e+00 6.392341e-01 (10 -> 15) > Excitation energies: 15 3.368987e-01 9.167554e+00 4.736928e-01 (10 -> 15) > Excitation energies: 16 3.386844e-01 9.216147e+00 5.919781e-01 (7 -> 13) > Excitation energies: 17 3.396802e-01 9.243242e+00 -4.876391e-01 (8 -> 13) > Excitation energies: 18 3.445231e-01 9.375025e+00 7.330933e-01 (11 -> 17) > Excitation energies: 19 3.491320e-01 9.500442e+00 6.395519e-01 (9 -> 13) > Excitation energies: 20 3.581899e-01 9.746920e+00 8.955953e-01 (12 -> 19) > Excitation energies: 21 3.661979e-01 9.964832e+00 5.870115e-01 (7 -> 14) > Excitation energies: 22 3.726237e-01 1.013969e+01 -5.654880e-01 (12 -> 20) > Excitation energies: 23 3.735744e-01 1.016556e+01 7.706350e-01 (11 -> 18) > Excitation energies: 24 3.794591e-01 1.032569e+01 4.535190e-01 (12 -> 20) > Excitation energies: 25 3.814213e-01 1.037908e+01 -6.822952e-01 (7 -> 15) > Excitation energies: 26 3.831032e-01 1.042485e+01 7.755975e-01 (10 -> 16) > Excitation energies: 27 3.897065e-01 1.060454e+01 8.031638e-01 (6 -> 13) > Excitation energies: 28 3.929803e-01 1.069362e+01 5.849314e-01 (6 -> 14) > Excitation energies: 29 4.137834e-01 1.125971e+01 6.668033e-01 (8 -> 15) > Excitation energies: 30 4.210888e-01 1.145850e+01 8.654571e-01 (12 -> 21) > Excitation energies: 31 4.308232e-01 1.172339e+01 6.247500e-01 (8 -> 16) > Excitation energies: 32 4.347046e-01 1.182901e+01 8.923195e-01 (6 -> 15) > Excitation energies: 33 4.416866e-01 1.201900e+01 5.813702e-01 (9 -> 16) > Excitation energies: 34 4.511465e-01 1.227642e+01 5.575207e-01 (10 -> 18) > Excitation energies: 35 4.527446e-01 1.231991e+01 5.446590e-01 (12 -> 22) > Excitation energies: 36 4.559593e-01 1.240738e+01 5.344648e-01 (11 -> 19) > Excitation energies: 37 4.694592e-01 1.277474e+01 6.373874e-01 (7 -> 16) > Excitation energies: 38 4.718650e-01 1.284020e+01 7.741481e-01 (11 -> 20) > Excitation energies: 39 4.732908e-01 1.287900e+01 5.610041e-01 (7 -> 16) > Excitation energies: 40 4.869150e-01 1.324974e+01 8.760315e-01 (6 -> 16) > Excitation energies: 41 4.980448e-01 1.355260e+01 4.767163e-01 (11 -> 21) > Excitation energies: 42 5.009063e-01 1.363046e+01 6.666910e-01 (9 -> 17) > Excitation energies: 43 5.119152e-01 1.393003e+01 -6.825038e-01 (12 -> 23) > Excitation energies: 44 5.130905e-01 1.396201e+01 -4.993559e-01 (9 -> 18) > Excitation energies: 45 5.212080e-01 1.418290e+01 7.279129e-01 (10 -> 19) > Excitation energies: 46 5.223946e-01 1.421519e+01 -4.707635e-01 (8 -> 18) > Excitation energies: 47 5.303346e-01 1.443125e+01 4.750174e-01 (9 -> 17) > Excitation energies: 48 5.354617e-01 1.457077e+01 7.345739e-01 (7 -> 17) > Excitation energies: 49 5.367370e-01 1.460547e+01 6.767446e-01 (7 -> 18) > Excitation energies: 50 5.514900e-01 1.500693e+01 7.768144e-01 (10 -> 20) > Excitation energies: 51 5.656496e-01 1.539223e+01 8.619028e-01 (5 -> 14) > Excitation energies: 52 5.661054e-01 1.540464e+01 7.026877e-01 (11 -> 22) > Excitation energies: 53 5.722614e-01 1.557215e+01 6.719504e-01 (6 -> 17) > Excitation energies: 54 5.756242e-01 1.566366e+01 8.071858e-01 (6 -> 18) > Excitation energies: 55 5.788218e-01 1.575067e+01 -8.349898e-01 (5 -> 13) > Excitation energies: 56 5.878019e-01 1.599503e+01 5.933236e-01 (11 -> 23) > Excitation energies: 57 5.918702e-01 1.610574e+01 7.313716e-01 (9 -> 19) > Excitation energies: 58 5.957215e-01 1.621054e+01 -6.671462e-01 (8 -> 19) > Excitation energies: 59 6.077991e-01 1.653919e+01 5.889709e-01 (9 -> 20) > Excitation energies: 60 6.145010e-01 1.672156e+01 -6.101974e-01 (10 -> 21) > Excitation energies: 61 6.184704e-01 1.682957e+01 8.285679e-01 (5 -> 15) > Excitation energies: 62 6.201925e-01 1.687643e+01 7.255852e-01 (8 -> 20) > Excitation energies: 63 6.247627e-01 1.700079e+01 9.098441e-01 (4 -> 14) > Excitation energies: 64 6.266030e-01 1.705087e+01 -4.845638e-01 (10 -> 21) > Excitation energies: 65 6.320455e-01 1.719897e+01 4.551851e-01 (4 -> 13) > Excitation energies: 66 6.368895e-01 1.733079e+01 5.167197e-01 (6 -> 19) > Excitation energies: 67 6.479716e-01 1.763234e+01 6.074522e-01 (7 -> 20) > Excitation energies: 68 6.526381e-01 1.775933e+01 8.250774e-01 (3 -> 14) > Excitation energies: 69 6.570573e-01 1.787958e+01 6.214867e-01 (7 -> 21) > Excitation energies: 70 6.619326e-01 1.801225e+01 -5.810833e-01 (3 -> 13) > Excitation energies: 71 6.626047e-01 1.803054e+01 5.369722e-01 (3 -> 13) > Excitation energies: 72 6.700751e-01 1.823382e+01 -5.987136e-01 (6 -> 20) > Excitation energies: 73 6.726793e-01 1.830468e+01 7.933659e-01 (4 -> 15) > Excitation energies: 74 6.758387e-01 1.839065e+01 7.575345e-01 (5 -> 16) > Excitation energies: 75 6.771937e-01 1.842753e+01 6.844646e-01 (8 -> 21) > Excitation energies: 76 6.843116e-01 1.862122e+01 5.809435e-01 (6 -> 20) > Excitation energies: 77 7.071019e-01 1.924138e+01 9.788733e-01 (3 -> 15) > Excitation energies: 78 7.127306e-01 1.939454e+01 7.583214e-01 (10 -> 23) > Excitation energies: 79 7.149128e-01 1.945392e+01 6.579869e-01 (6 -> 21) > Excitation energies: 80 7.238546e-01 1.969724e+01 7.091697e-01 (9 -> 22) > Excitation energies: 81 7.249853e-01 1.972801e+01 7.865597e-01 (8 -> 22) > Excitation energies: 82 7.336060e-01 1.996260e+01 7.476944e-01 (7 -> 22) > Excitation energies: 83 7.397495e-01 2.012977e+01 7.872141e-01 (4 -> 16) > Excitation energies: 84 7.490560e-01 2.038301e+01 -5.892369e-01 (5 -> 18) > Excitation energies: 85 7.595674e-01 2.066905e+01 7.600266e-01 (6 -> 22) > Excitation energies: 86 7.615497e-01 2.072299e+01 6.222740e-01 (5 -> 18) > Excitation energies: 87 7.662766e-01 2.085162e+01 5.847774e-01 (9 -> 23) > Excitation energies: 88 7.714926e-01 2.099355e+01 8.256105e-01 (8 -> 23) > Excitation energies: 89 7.877369e-01 2.143558e+01 6.587606e-01 (3 -> 16) > Excitation energies: 90 7.965681e-01 2.167589e+01 5.348965e-01 (7 -> 23) > Excitation energies: 91 8.028923e-01 2.184799e+01 7.247530e-01 (6 -> 23) > Excitation energies: 92 8.088577e-01 2.201031e+01 7.121763e-01 (4 -> 17) > Excitation energies: 93 8.213676e-01 2.235073e+01 7.705516e-01 (4 -> 18) > Excitation energies: 94 8.283570e-01 2.254092e+01 6.653029e-01 (5 -> 19) > Excitation energies: 95 8.416843e-01 2.290358e+01 -5.952186e-01 (3 -> 17) > Excitation energies: 96 8.488242e-01 2.309787e+01 5.818157e-01 (3 -> 17) > Excitation energies: 97 8.548333e-01 2.326138e+01 6.629257e-01 (3 -> 18) > Excitation energies: 98 8.597461e-01 2.339507e+01 9.038732e-01 (2 -> 14) > Excitation energies: 99 8.691000e-01 2.364960e+01 7.199853e-01 (2 -> 13) > Excitation energies: 100 8.927966e-01 2.429443e+01 9.542267e-01 (4 -> 19) > Excitation energies: 101 9.069132e-01 2.467856e+01 9.512941e-01 (2 -> 15) > Excitation energies: 102 9.086189e-01 2.472498e+01 6.894083e-01 (5 -> 21) > Excitation energies: 103 9.186607e-01 2.499823e+01 -7.387559e-01 (4 -> 20) > Excitation energies: 104 9.343626e-01 2.542550e+01 8.221737e-01 (3 -> 19) > Excitation energies: 105 9.417627e-01 2.562687e+01 -7.914805e-01 (1 -> 13) > Excitation energies: 106 9.495322e-01 2.583829e+01 9.724611e-01 (1 -> 14) > Excitation energies: 107 9.533776e-01 2.594293e+01 7.809933e-01 (3 -> 20) > Excitation energies: 108 9.574120e-01 2.605272e+01 7.311069e-01 (4 -> 21) > Excitation energies: 109 9.744375e-01 2.651601e+01 -6.271779e-01 (5 -> 22) > Excitation energies: 110 9.811681e-01 2.669916e+01 6.693606e-01 (3 -> 21) > Excitation energies: 111 9.901777e-01 2.694432e+01 6.638881e-01 (3 -> 21) > Excitation energies: 112 9.988505e-01 2.718032e+01 9.877248e-01 (1 -> 15) > Excitation energies: 113 1.016688e+00 2.766570e+01 7.207130e-01 (4 -> 22) > Excitation energies: 114 1.022314e+00 2.781881e+01 5.916524e-01 (5 -> 23) > Excitation energies: 115 1.035036e+00 2.816500e+01 8.553203e-01 (3 -> 22) > Excitation energies: 116 1.040587e+00 2.831604e+01 6.726190e-01 (2 -> 17) > Excitation energies: 117 1.049988e+00 2.857186e+01 7.200251e-01 (2 -> 18) > Excitation energies: 118 1.052861e+00 2.865003e+01 5.611987e-01 (4 -> 23) > Excitation energies: 119 1.066516e+00 2.902161e+01 7.185282e-01 (1 -> 16) > Excitation energies: 120 1.097567e+00 2.986656e+01 9.160301e-01 (3 -> 23) > Excitation energies: 121 1.127695e+00 3.068639e+01 9.432538e-01 (2 -> 19) > Excitation energies: 122 1.139484e+00 3.100720e+01 7.697298e-01 (1 -> 17) > Excitation energies: 123 1.151952e+00 3.134645e+01 8.857856e-01 (2 -> 20) > Excitation energies: 124 1.153388e+00 3.138554e+01 8.084029e-01 (1 -> 18) > Excitation energies: 125 1.182006e+00 3.216429e+01 9.629821e-01 (2 -> 21) > Excitation energies: 126 1.223489e+00 3.329310e+01 9.403236e-01 (1 -> 19) > Excitation energies: 127 1.235497e+00 3.361985e+01 7.594542e-01 (1 -> 20) > Excitation energies: 128 1.242868e+00 3.382044e+01 7.157750e-01 (2 -> 22) > Excitation energies: 129 1.276584e+00 3.473789e+01 9.587028e-01 (1 -> 21) > Excitation energies: 130 1.293092e+00 3.518710e+01 9.563509e-01 (2 -> 23) > Excitation energies: 131 1.333984e+00 3.629984e+01 9.414186e-01 (1 -> 22) > Excitation energies: 132 1.338200e+00 3.641457e+01 9.505615e-01 (0 -> 14) > Excitation energies: 133 1.362589e+00 3.707823e+01 7.900573e-01 (0 -> 13) > Excitation energies: 134 1.388814e+00 3.779186e+01 7.029554e-01 (0 -> 15) > Excitation energies: 135 1.393665e+00 3.792386e+01 7.031583e-01 (0 -> 15) > Excitation energies: 136 1.466133e+00 3.989582e+01 9.653514e-01 (0 -> 16) > Excitation energies: 137 1.509765e+00 4.108313e+01 9.544500e-01 (0 -> 17) > Excitation energies: 138 1.529644e+00 4.162407e+01 9.559615e-01 (0 -> 18) > Excitation energies: 139 1.616905e+00 4.399859e+01 8.240158e-01 (0 -> 19) > Excitation energies: 140 1.630926e+00 4.438011e+01 8.250107e-01 (0 -> 20) > Excitation energies: 141 1.675406e+00 4.559047e+01 9.747577e-01 (0 -> 21) > Excitation energies: 142 1.743593e+00 4.744595e+01 9.903364e-01 (0 -> 22) > Excitation energies: 143 1.777569e+00 4.837050e+01 9.888294e-01 (0 -> 23) < Total dipole moment: 0 -1.387162e+01 5.666255e+00 -1.149678e-01 1.498471e+01 -3.525815e+01 1.440219e+01 -2.922191e-01 3.808734e+01 < Total dipole moment: 1 -1.408137e+01 5.322998e+00 -1.212525e-01 1.505436e+01 -3.579127e+01 1.352971e+01 -3.081933e-01 3.826439e+01 < Total dipole moment: 2 -1.364716e+01 5.096618e+00 -1.057310e-01 1.456818e+01 -3.468763e+01 1.295431e+01 -2.687414e-01 3.702862e+01 < Total dipole moment: 3 -1.443644e+01 5.769829e+00 -1.486019e-01 1.554747e+01 -3.669377e+01 1.466544e+01 -3.777085e-01 3.951772e+01 < Total dipole moment: 4 -1.467515e+01 5.849505e+00 -1.383852e-01 1.579860e+01 -3.730052e+01 1.486796e+01 -3.517402e-01 4.015605e+01 < Total dipole moment: 5 -1.370448e+01 5.143936e+00 -1.087994e-01 1.463847e+01 -3.483333e+01 1.307458e+01 -2.765407e-01 3.720729e+01 < Total dipole moment: 6 -1.425089e+01 5.624323e+00 -1.319602e-01 1.532118e+01 -3.622217e+01 1.429561e+01 -3.354095e-01 3.894255e+01 < Total dipole moment: 7 -1.328373e+01 4.942362e+00 -9.415663e-02 1.417369e+01 -3.376389e+01 1.256223e+01 -2.393223e-01 3.602592e+01 < Total dipole moment: 8 -1.327757e+01 5.313902e+00 -9.222651e-02 1.430175e+01 -3.374823e+01 1.350659e+01 -2.344165e-01 3.635142e+01 < Total dipole moment: 9 -1.398696e+01 5.610779e+00 -1.243413e-01 1.507088e+01 -3.555132e+01 1.426118e+01 -3.160441e-01 3.830636e+01 < Total dipole moment: 10 -1.416860e+01 5.663982e+00 -1.173655e-01 1.525921e+01 -3.601299e+01 1.439641e+01 -2.983135e-01 3.878506e+01 < Total dipole moment: 11 -1.382752e+01 5.466905e+00 -1.332822e-01 1.486961e+01 -3.514607e+01 1.389549e+01 -3.387695e-01 3.779478e+01 < Total dipole moment: 12 -1.472163e+01 5.870767e+00 -1.131568e-01 1.584945e+01 -3.741865e+01 1.492200e+01 -2.876159e-01 4.028529e+01 < Total dipole moment: 13 -1.464539e+01 5.767587e+00 -9.929906e-02 1.574047e+01 -3.722488e+01 1.465975e+01 -2.523931e-01 4.000829e+01 < Total dipole moment: 14 -1.299070e+01 5.130692e+00 -8.458829e-02 1.396744e+01 -3.301907e+01 1.304092e+01 -2.150020e-01 3.550170e+01 < Total dipole moment: 15 -1.390588e+01 5.469050e+00 -1.202483e-01 1.494317e+01 -3.534523e+01 1.390094e+01 -3.056409e-01 3.798177e+01 < Total dipole moment: 16 -1.348988e+01 4.815091e+00 -1.183452e-01 1.432396e+01 -3.428786e+01 1.223874e+01 -3.008036e-01 3.640789e+01 < Total dipole moment: 17 -1.466615e+01 5.839044e+00 -1.330857e-01 1.578632e+01 -3.727764e+01 1.484137e+01 -3.382701e-01 4.012484e+01 < Total dipole moment: 18 -1.357064e+01 5.383798e+00 -1.183936e-01 1.460005e+01 -3.449313e+01 1.368425e+01 -3.009266e-01 3.710964e+01 < Total dipole moment: 19 -1.334774e+01 5.300026e+00 -9.127962e-02 1.436179e+01 -3.392659e+01 1.347132e+01 -2.320097e-01 3.650402e+01 < Total dipole moment: 20 -1.422888e+01 5.587368e+00 -1.043523e-01 1.528694e+01 -3.616621e+01 1.420168e+01 -2.652372e-01 3.885554e+01 < Total dipole moment: 21 -1.462096e+01 5.921502e+00 -1.312648e-01 1.577511e+01 -3.716279e+01 1.505096e+01 -3.336418e-01 4.009633e+01 < Total dipole moment: 22 -1.348001e+01 5.587476e+00 -1.028227e-01 1.459250e+01 -3.426277e+01 1.420195e+01 -2.613493e-01 3.709045e+01 < Total dipole moment: 23 -1.365619e+01 5.454748e+00 -9.401562e-02 1.470560e+01 -3.471059e+01 1.386459e+01 -2.389639e-01 3.737792e+01 < Total dipole moment: 24 -1.368008e+01 5.748011e+00 -9.964682e-02 1.483894e+01 -3.477131e+01 1.460999e+01 -2.532770e-01 3.771684e+01 < Total dipole moment: 25 -1.292578e+01 4.438565e+00 -1.086730e-01 1.366706e+01 -3.285407e+01 1.128171e+01 -2.762194e-01 3.473821e+01 < Total dipole moment: 26 -1.406023e+01 5.358522e+00 -1.318986e-01 1.504730e+01 -3.573755e+01 1.362001e+01 -3.352530e-01 3.824643e+01 < Total dipole moment: 27 -1.368128e+01 5.099340e+00 -1.433362e-01 1.460142e+01 -3.477436e+01 1.296123e+01 -3.643244e-01 3.711311e+01 < Total dipole moment: 28 -1.407254e+01 5.644558e+00 -1.316422e-01 1.516294e+01 -3.576883e+01 1.434704e+01 -3.346012e-01 3.854035e+01 < Total dipole moment: 29 -1.332160e+01 5.323744e+00 -9.580385e-02 1.434630e+01 -3.386013e+01 1.353161e+01 -2.435092e-01 3.646467e+01 < Total dipole moment: 30 -1.432273e+01 5.932655e+00 -1.146818e-01 1.550323e+01 -3.640476e+01 1.507931e+01 -2.914921e-01 3.940529e+01 < Total dipole moment: 31 -1.430638e+01 5.638197e+00 -1.214046e-01 1.537780e+01 -3.636321e+01 1.433087e+01 -3.085798e-01 3.908647e+01 < Total dipole moment: 32 -1.517252e+01 6.399270e+00 -1.329991e-01 1.646735e+01 -3.856470e+01 1.626533e+01 -3.380501e-01 4.185584e+01 < Total dipole moment: 33 -1.518310e+01 6.370727e+00 -1.237716e-01 1.646597e+01 -3.859161e+01 1.619278e+01 -3.145962e-01 4.185232e+01 < Total dipole moment: 34 -1.441822e+01 6.062816e+00 -1.158170e-01 1.564149e+01 -3.664746e+01 1.541014e+01 -2.943776e-01 3.975671e+01 < Total dipole moment: 35 -1.409924e+01 5.913647e+00 -1.257415e-01 1.528972e+01 -3.583670e+01 1.503100e+01 -3.196031e-01 3.886260e+01 < Total dipole moment: 36 -1.426960e+01 6.044575e+00 -1.158817e-01 1.549748e+01 -3.626971e+01 1.536378e+01 -2.945419e-01 3.939066e+01 < Total dipole moment: 37 -1.403794e+01 5.512132e+00 -1.244575e-01 1.508187e+01 -3.568090e+01 1.401044e+01 -3.163394e-01 3.833431e+01 < Total dipole moment: 38 -1.449236e+01 6.104051e+00 -1.190600e-01 1.572584e+01 -3.683591e+01 1.551495e+01 -3.026204e-01 3.997111e+01 < Total dipole moment: 39 -1.388190e+01 5.930634e+00 -1.242334e-01 1.509619e+01 -3.528427e+01 1.507417e+01 -3.157698e-01 3.837069e+01 < Total dipole moment: 40 -1.380810e+01 5.619512e+00 -1.156626e-01 1.490825e+01 -3.509669e+01 1.428338e+01 -2.939852e-01 3.789299e+01 < Total dipole moment: 41 -1.387046e+01 5.560607e+00 -1.189716e-01 1.494403e+01 -3.525519e+01 1.413366e+01 -3.023956e-01 3.798395e+01 < Total dipole moment: 42 -1.394180e+01 5.752635e+00 -1.308523e-01 1.508256e+01 -3.543652e+01 1.462174e+01 -3.325934e-01 3.833605e+01 < Total dipole moment: 43 -1.418264e+01 5.983764e+00 -1.165411e-01 1.539371e+01 -3.604868e+01 1.520922e+01 -2.962181e-01 3.912692e+01 < Total dipole moment: 44 -1.480724e+01 6.134357e+00 -1.164450e-01 1.602804e+01 -3.763625e+01 1.559198e+01 -2.959738e-01 4.073923e+01 < Total dipole moment: 45 -1.392995e+01 5.723768e+00 -1.205899e-01 1.506053e+01 -3.540640e+01 1.454837e+01 -3.065089e-01 3.828005e+01 < Total dipole moment: 46 -1.384481e+01 5.832591e+00 -1.073007e-01 1.502363e+01 -3.519001e+01 1.482497e+01 -2.727312e-01 3.818627e+01 < Total dipole moment: 47 -1.339801e+01 5.137822e+00 -1.294630e-01 1.434993e+01 -3.405435e+01 1.305904e+01 -3.290622e-01 3.647390e+01 < Total dipole moment: 48 -1.436525e+01 5.974375e+00 -1.144535e-01 1.555849e+01 -3.651282e+01 1.518535e+01 -2.909118e-01 3.954574e+01 < Total dipole moment: 49 -1.452432e+01 6.077389e+00 -1.259502e-01 1.574504e+01 -3.691715e+01 1.544719e+01 -3.201335e-01 4.001992e+01 < Total dipole moment: 50 -1.451931e+01 5.639904e+00 -1.019846e-01 1.557656e+01 -3.690442e+01 1.433521e+01 -2.592190e-01 3.959168e+01 < Total dipole moment: 51 -1.378901e+01 5.818549e+00 -1.082453e-01 1.496676e+01 -3.504817e+01 1.478928e+01 -2.751321e-01 3.804172e+01 < Total dipole moment: 52 -1.363293e+01 5.795645e+00 -1.090599e-01 1.481412e+01 -3.465145e+01 1.473106e+01 -2.772027e-01 3.765374e+01 < Total dipole moment: 53 -1.391904e+01 5.235920e+00 -1.307816e-01 1.487184e+01 -3.537869e+01 1.330838e+01 -3.324138e-01 3.780046e+01 < Total dipole moment: 54 -1.398103e+01 5.990482e+00 -1.154905e-01 1.521080e+01 -3.553625e+01 1.522629e+01 -2.935477e-01 3.866201e+01 < Total dipole moment: 55 -1.387760e+01 5.867877e+00 -1.142251e-01 1.506761e+01 -3.527335e+01 1.491466e+01 -2.903314e-01 3.829805e+01 < Total dipole moment: 56 -1.388687e+01 5.929925e+00 -1.096618e-01 1.510037e+01 -3.529691e+01 1.507237e+01 -2.787326e-01 3.838132e+01 < Total dipole moment: 57 -1.502877e+01 6.413816e+00 -1.185614e-01 1.634059e+01 -3.819933e+01 1.630230e+01 -3.013531e-01 4.153365e+01 < Total dipole moment: 58 -1.517177e+01 6.337543e+00 -1.127134e-01 1.644262e+01 -3.856279e+01 1.610843e+01 -2.864889e-01 4.179297e+01 < Total dipole moment: 59 -1.400939e+01 5.316901e+00 -9.235387e-02 1.498469e+01 -3.560833e+01 1.351422e+01 -2.347402e-01 3.808730e+01 < Total dipole moment: 60 -1.396430e+01 5.328342e+00 -1.305697e-01 1.494690e+01 -3.549371e+01 1.354330e+01 -3.318751e-01 3.799124e+01 < Total dipole moment: 61 -1.455116e+01 5.608333e+00 -1.030774e-01 1.559488e+01 -3.698537e+01 1.425496e+01 -2.619966e-01 3.963824e+01 < Total dipole moment: 62 -1.413445e+01 6.022951e+00 -1.100783e-01 1.536460e+01 -3.592621e+01 1.530882e+01 -2.797912e-01 3.905292e+01 < Total dipole moment: 63 -1.340308e+01 5.718897e+00 -9.867071e-02 1.457251e+01 -3.406723e+01 1.453599e+01 -2.507960e-01 3.703963e+01 < Total dipole moment: 64 -1.559773e+01 6.717910e+00 -1.257567e-01 1.698338e+01 -3.964548e+01 1.707523e+01 -3.196416e-01 4.316746e+01 < Total dipole moment: 65 -1.436354e+01 5.537078e+00 -1.192908e-01 1.539431e+01 -3.650850e+01 1.407385e+01 -3.032069e-01 3.912845e+01 < Total dipole moment: 66 -1.525119e+01 6.449906e+00 -1.136771e-01 1.655938e+01 -3.876466e+01 1.639403e+01 -2.889383e-01 4.208974e+01 < Total dipole moment: 67 -1.495478e+01 6.171658e+00 -1.276087e-01 1.617872e+01 -3.801126e+01 1.568679e+01 -3.243490e-01 4.112222e+01 < Total dipole moment: 68 -1.494166e+01 6.216593e+00 -1.189090e-01 1.618374e+01 -3.797793e+01 1.580101e+01 -3.022366e-01 4.113498e+01 < Total dipole moment: 69 -1.370540e+01 5.324294e+00 -1.236617e-01 1.470379e+01 -3.483567e+01 1.353301e+01 -3.143167e-01 3.737332e+01 < Total dipole moment: 70 -1.412113e+01 5.723876e+00 -1.159258e-01 1.523753e+01 -3.589233e+01 1.454864e+01 -2.946541e-01 3.872995e+01 < Total dipole moment: 71 -1.395040e+01 6.123111e+00 -1.076865e-01 1.523541e+01 -3.545839e+01 1.556340e+01 -2.737118e-01 3.872457e+01 < Total dipole moment: 72 -1.478300e+01 6.347746e+00 -1.212886e-01 1.608868e+01 -3.757464e+01 1.613436e+01 -3.082849e-01 4.089335e+01 < Total dipole moment: 73 -1.404207e+01 5.290486e+00 -9.377536e-02 1.500593e+01 -3.569140e+01 1.344708e+01 -2.383532e-01 3.814127e+01 < Total dipole moment: 74 -1.402297e+01 6.196282e+00 -1.061213e-01 1.533130e+01 -3.564283e+01 1.574938e+01 -2.697334e-01 3.896828e+01 < Total dipole moment: 75 -1.352495e+01 5.951436e+00 -9.808514e-02 1.477679e+01 -3.437700e+01 1.512705e+01 -2.493076e-01 3.755885e+01 < Total dipole moment: 76 -1.384498e+01 5.213634e+00 -1.097208e-01 1.479451e+01 -3.519043e+01 1.325174e+01 -2.788826e-01 3.760389e+01 < Total dipole moment: 77 -1.354874e+01 5.870021e+00 -1.092200e-01 1.476609e+01 -3.443747e+01 1.492011e+01 -2.776095e-01 3.753167e+01 < Total dipole moment: 78 -1.352838e+01 5.467404e+00 -1.289296e-01 1.459199e+01 -3.438572e+01 1.389676e+01 -3.277063e-01 3.708915e+01 < Total dipole moment: 79 -1.458386e+01 6.048157e+00 -1.157338e-01 1.578869e+01 -3.706849e+01 1.537289e+01 -2.941661e-01 4.013085e+01 < Total dipole moment: 80 -1.467549e+01 6.442983e+00 -1.130712e-01 1.602793e+01 -3.730137e+01 1.637643e+01 -2.873984e-01 4.073896e+01 < Total dipole moment: 81 -1.343516e+01 5.338405e+00 -1.276476e-01 1.445746e+01 -3.414877e+01 1.356887e+01 -3.244480e-01 3.674722e+01 < Total dipole moment: 82 -1.479192e+01 6.066458e+00 -1.276321e-01 1.598809e+01 -3.759732e+01 1.541940e+01 -3.244085e-01 4.063769e+01 < Total dipole moment: 83 -1.504833e+01 6.777771e+00 -1.214799e-01 1.650470e+01 -3.824904e+01 1.722738e+01 -3.087712e-01 4.195077e+01 < Total dipole moment: 84 -1.474965e+01 6.195338e+00 -1.166804e-01 1.599837e+01 -3.748987e+01 1.574698e+01 -2.965720e-01 4.066381e+01 < Total dipole moment: 85 -1.495915e+01 6.484718e+00 -1.256692e-01 1.630471e+01 -3.802237e+01 1.648251e+01 -3.194192e-01 4.144244e+01 < Total dipole moment: 86 -1.435510e+01 6.237669e+00 -1.209260e-01 1.565222e+01 -3.648703e+01 1.585458e+01 -3.073632e-01 3.978398e+01 < Total dipole moment: 87 -1.444397e+01 6.035709e+00 -1.166611e-01 1.565476e+01 -3.671291e+01 1.534124e+01 -2.965231e-01 3.979045e+01 < Total dipole moment: 88 -1.458355e+01 6.158819e+00 -1.342336e-01 1.583127e+01 -3.706769e+01 1.565416e+01 -3.411878e-01 4.023907e+01 < Total dipole moment: 89 -1.439297e+01 6.192032e+00 -1.210194e-01 1.566887e+01 -3.658328e+01 1.573858e+01 -3.076007e-01 3.982629e+01 < Total dipole moment: 90 -1.433192e+01 6.202571e+00 -1.213398e-01 1.561699e+01 -3.642811e+01 1.576537e+01 -3.084150e-01 3.969445e+01 < Total dipole moment: 91 -1.460561e+01 6.411814e+00 -1.123389e-01 1.595142e+01 -3.712377e+01 1.629721e+01 -2.855370e-01 4.054448e+01 < Total dipole moment: 92 -1.490934e+01 6.116375e+00 -1.169780e-01 1.611559e+01 -3.789578e+01 1.554628e+01 -2.973284e-01 4.096176e+01 < Total dipole moment: 93 -1.497692e+01 6.135247e+00 -1.176933e-01 1.618528e+01 -3.806754e+01 1.559425e+01 -2.991467e-01 4.113888e+01 < Total dipole moment: 94 -1.462352e+01 5.922100e+00 -1.329355e-01 1.577771e+01 -3.716928e+01 1.505248e+01 -3.378885e-01 4.010295e+01 < Total dipole moment: 95 -1.445835e+01 5.894156e+00 -1.185692e-01 1.561406e+01 -3.674946e+01 1.498145e+01 -3.013729e-01 3.968700e+01 < Total dipole moment: 96 -1.511466e+01 6.320507e+00 -1.156134e-01 1.638338e+01 -3.841765e+01 1.606513e+01 -2.938600e-01 4.164241e+01 < Total dipole moment: 97 -1.416019e+01 5.758738e+00 -1.326194e-01 1.528698e+01 -3.599163e+01 1.463726e+01 -3.370850e-01 3.885563e+01 < Total dipole moment: 98 -1.574098e+01 6.048382e+00 -1.092052e-01 1.686337e+01 -4.000959e+01 1.537346e+01 -2.775720e-01 4.286243e+01 < Total dipole moment: 99 -1.513437e+01 6.177159e+00 -1.169259e-01 1.634687e+01 -3.846773e+01 1.570078e+01 -2.971960e-01 4.154960e+01 < Total dipole moment: 100 -1.473096e+01 6.077909e+00 -1.151553e-01 1.593598e+01 -3.744237e+01 1.544851e+01 -2.926956e-01 4.050522e+01 < Total dipole moment: 101 -1.514035e+01 6.225196e+00 -1.234295e-01 1.637066e+01 -3.848294e+01 1.582287e+01 -3.137267e-01 4.161007e+01 < Total dipole moment: 102 -1.520185e+01 5.730030e+00 -1.006678e-01 1.624622e+01 -3.863926e+01 1.456429e+01 -2.558722e-01 4.129378e+01 < Total dipole moment: 103 -1.519969e+01 6.313322e+00 -1.225382e-01 1.645915e+01 -3.863377e+01 1.604687e+01 -3.114610e-01 4.183500e+01 < Total dipole moment: 104 -1.496770e+01 5.718750e+00 -1.155144e-01 1.602340e+01 -3.804410e+01 1.453561e+01 -2.936083e-01 4.072744e+01 < Total dipole moment: 105 -1.487167e+01 6.339587e+00 -1.211758e-01 1.616699e+01 -3.780002e+01 1.611363e+01 -3.079982e-01 4.109240e+01 < Total dipole moment: 106 -1.490077e+01 6.141233e+00 -1.171733e-01 1.611711e+01 -3.787398e+01 1.560946e+01 -2.978248e-01 4.096562e+01 < Total dipole moment: 107 -1.493220e+01 6.424859e+00 -1.182537e-01 1.625618e+01 -3.795388e+01 1.633037e+01 -3.005710e-01 4.131910e+01 < Total dipole moment: 108 -1.580309e+01 6.467349e+00 -1.344291e-01 1.707578e+01 -4.016746e+01 1.643836e+01 -3.416847e-01 4.340232e+01 < Total dipole moment: 109 -1.491097e+01 6.274981e+00 -1.245311e-01 1.617801e+01 -3.789992e+01 1.594941e+01 -3.165266e-01 4.112041e+01 < Total dipole moment: 110 -1.466884e+01 6.051445e+00 -1.298534e-01 1.586857e+01 -3.728447e+01 1.538124e+01 -3.300546e-01 4.033390e+01 < Total dipole moment: 111 -1.443513e+01 5.391463e+00 -1.062493e-01 1.540948e+01 -3.669045e+01 1.370374e+01 -2.700588e-01 3.916701e+01 < Total dipole moment: 112 -1.586119e+01 6.475734e+00 -1.240584e-01 1.713265e+01 -4.031513e+01 1.645968e+01 -3.153250e-01 4.354687e+01 < Total dipole moment: 113 -1.499652e+01 6.310677e+00 -1.255308e-01 1.627071e+01 -3.811735e+01 1.604014e+01 -3.190674e-01 4.135602e+01 < Total dipole moment: 114 -1.508064e+01 6.466377e+00 -1.199418e-01 1.640896e+01 -3.833117e+01 1.643590e+01 -3.048618e-01 4.170744e+01 < Total dipole moment: 115 -1.565036e+01 6.383998e+00 -1.258421e-01 1.690281e+01 -3.977925e+01 1.622651e+01 -3.198588e-01 4.296266e+01 < Total dipole moment: 116 -1.467990e+01 6.446088e+00 -1.295727e-01 1.603335e+01 -3.731259e+01 1.638433e+01 -3.293410e-01 4.075272e+01 < Total dipole moment: 117 -1.528417e+01 6.253356e+00 -1.238757e-01 1.651441e+01 -3.884850e+01 1.589445e+01 -3.148606e-01 4.197546e+01 < Total dipole moment: 118 -1.502933e+01 6.321772e+00 -1.296982e-01 1.630529e+01 -3.820075e+01 1.606835e+01 -3.296600e-01 4.144391e+01 < Total dipole moment: 119 -1.531076e+01 6.272804e+00 -1.293562e-01 1.654643e+01 -3.891608e+01 1.594388e+01 -3.287907e-01 4.205683e+01 < Total dipole moment: 120 -1.513963e+01 6.263937e+00 -1.283354e-01 1.638481e+01 -3.848112e+01 1.592134e+01 -3.261961e-01 4.164603e+01 < Total dipole moment: 121 -1.531218e+01 6.131746e+00 -1.307556e-01 1.649480e+01 -3.891969e+01 1.558535e+01 -3.323476e-01 4.192560e+01 < Total dipole moment: 122 -1.477031e+01 5.939063e+00 -1.296285e-01 1.592016e+01 -3.754240e+01 1.509560e+01 -3.294827e-01 4.046501e+01 < Total dipole moment: 123 -1.623857e+01 6.579306e+00 -1.239882e-01 1.752123e+01 -4.127433e+01 1.672293e+01 -3.151467e-01 4.453455e+01 < Total dipole moment: 124 -1.638652e+01 6.765363e+00 -1.225998e-01 1.772860e+01 -4.165039e+01 1.719584e+01 -3.116177e-01 4.506161e+01 < Total dipole moment: 125 -1.576903e+01 6.406779e+00 -1.228511e-01 1.702129e+01 -4.008089e+01 1.628441e+01 -3.122565e-01 4.326382e+01 < Total dipole moment: 126 -1.567506e+01 6.337772e+00 -1.282447e-01 1.690832e+01 -3.984204e+01 1.610901e+01 -3.259656e-01 4.297667e+01 < Total dipole moment: 127 -1.565170e+01 6.448066e+00 -1.290102e-01 1.692837e+01 -3.978265e+01 1.638935e+01 -3.279113e-01 4.302764e+01 < Total dipole moment: 128 -1.589365e+01 6.851778e+00 -1.210156e-01 1.730808e+01 -4.039763e+01 1.741548e+01 -3.075911e-01 4.399275e+01 < Total dipole moment: 129 -1.516234e+01 6.224190e+00 -1.269318e-01 1.639065e+01 -3.853884e+01 1.582032e+01 -3.226285e-01 4.166087e+01 < Total dipole moment: 130 -1.586593e+01 6.779956e+00 -1.195243e-01 1.725427e+01 -4.032717e+01 1.723293e+01 -3.038004e-01 4.385598e+01 < Total dipole moment: 131 -1.525722e+01 6.631193e+00 -1.268668e-01 1.663645e+01 -3.877999e+01 1.685482e+01 -3.224632e-01 4.228565e+01 < Total dipole moment: 132 -1.510873e+01 6.450994e+00 -1.260661e-01 1.642879e+01 -3.840258e+01 1.639679e+01 -3.204282e-01 4.175782e+01 < Total dipole moment: 133 -1.560679e+01 6.029507e+00 -1.214810e-01 1.673146e+01 -3.966852e+01 1.532548e+01 -3.087741e-01 4.252713e+01 < Total dipole moment: 134 -1.506671e+01 5.692180e+00 -1.116048e-01 1.610650e+01 -3.829577e+01 1.446808e+01 -2.836713e-01 4.093864e+01 < Total dipole moment: 135 -1.594792e+01 6.517100e+00 -1.484727e-01 1.722878e+01 -4.053558e+01 1.656482e+01 -3.773800e-01 4.379120e+01 < Total dipole moment: 136 -1.623251e+01 6.611346e+00 -1.386055e-01 1.752779e+01 -4.125894e+01 1.680437e+01 -3.523002e-01 4.455121e+01 < Total dipole moment: 137 -1.584243e+01 6.383525e+00 -1.369428e-01 1.708072e+01 -4.026746e+01 1.622531e+01 -3.480739e-01 4.341486e+01 < Total dipole moment: 138 -1.532900e+01 6.190608e+00 -1.358470e-01 1.653240e+01 -3.896244e+01 1.573496e+01 -3.452887e-01 4.202118e+01 < Total dipole moment: 139 -1.628276e+01 6.621241e+00 -1.350829e-01 1.757804e+01 -4.138666e+01 1.682952e+01 -3.433464e-01 4.467892e+01 < Total dipole moment: 140 -1.629381e+01 6.759518e+00 -1.345393e-01 1.764079e+01 -4.141473e+01 1.718098e+01 -3.419648e-01 4.483841e+01 < Total dipole moment: 141 -1.565378e+01 6.401569e+00 -1.335436e-01 1.691268e+01 -3.978796e+01 1.627117e+01 -3.394339e-01 4.298776e+01 < Total dipole moment: 142 -1.574117e+01 6.764990e+00 -1.314207e-01 1.713379e+01 -4.001006e+01 1.719489e+01 -3.340381e-01 4.354975e+01 < Total dipole moment: 143 -1.587150e+01 6.942891e+00 -1.318183e-01 1.732413e+01 -4.034133e+01 1.764707e+01 -3.350489e-01 4.403356e+01 > Total dipole moment: 0 -1.338293e+01 4.966704e+00 -8.958940e-02 1.427512e+01 -3.401602e+01 1.262411e+01 -2.277136e-01 3.628374e+01 > Total dipole moment: 1 -1.338395e+01 4.070705e+00 -1.066302e-01 1.398971e+01 -3.401861e+01 1.034670e+01 -2.710269e-01 3.555832e+01 > Total dipole moment: 2 -1.354883e+01 4.817235e+00 -8.885152e-02 1.438000e+01 -3.443769e+01 1.224419e+01 -2.258381e-01 3.655032e+01 > Total dipole moment: 3 -1.354001e+01 3.612719e+00 -7.402203e-02 1.401389e+01 -3.441527e+01 9.182618e+00 -1.881453e-01 3.561976e+01 > Total dipole moment: 4 -1.323918e+01 4.285154e+00 -8.633961e-02 1.391567e+01 -3.365065e+01 1.089178e+01 -2.194534e-01 3.537011e+01 > Total dipole moment: 5 -1.390391e+01 5.783432e+00 -1.087040e-01 1.505917e+01 -3.534022e+01 1.470002e+01 -2.762980e-01 3.827660e+01 > Total dipole moment: 6 -1.351297e+01 4.334290e+00 -6.276233e-02 1.419121e+01 -3.434656e+01 1.101667e+01 -1.595260e-01 3.607047e+01 > Total dipole moment: 7 -1.318304e+01 3.857750e+00 -6.152335e-02 1.373603e+01 -3.350795e+01 9.805424e+00 -1.563768e-01 3.491352e+01 > Total dipole moment: 8 -1.200700e+01 4.515826e+00 -3.676962e-02 1.282817e+01 -3.051875e+01 1.147809e+01 -9.345907e-02 3.260597e+01 > Total dipole moment: 9 -1.372420e+01 5.344906e+00 -9.390983e-02 1.472856e+01 -3.488344e+01 1.358540e+01 -2.386950e-01 3.743627e+01 > Total dipole moment: 10 -1.379922e+01 5.335381e+00 -8.994768e-02 1.479503e+01 -3.507413e+01 1.356119e+01 -2.286242e-01 3.760522e+01 > Total dipole moment: 11 -1.404520e+01 4.733195e+00 -1.109546e-01 1.482171e+01 -3.569934e+01 1.203058e+01 -2.820184e-01 3.767303e+01 > Total dipole moment: 12 -1.207341e+01 3.952520e+00 -5.164790e-02 1.270403e+01 -3.068756e+01 1.004631e+01 -1.312759e-01 3.229043e+01 > Total dipole moment: 13 -1.313973e+01 4.289324e+00 -5.976575e-02 1.382224e+01 -3.339787e+01 1.090238e+01 -1.519094e-01 3.513264e+01 > Total dipole moment: 14 -1.269543e+01 4.600582e+00 -5.337111e-02 1.350342e+01 -3.226858e+01 1.169352e+01 -1.356559e-01 3.432227e+01 > Total dipole moment: 15 -1.305696e+01 4.425869e+00 -8.686871e-02 1.378695e+01 -3.318748e+01 1.124944e+01 -2.207983e-01 3.504294e+01 > Total dipole moment: 16 -1.351495e+01 4.524050e+00 -7.812030e-02 1.425226e+01 -3.435158e+01 1.149899e+01 -1.985620e-01 3.622565e+01 > Total dipole moment: 17 -1.326046e+01 4.256587e+00 -1.193504e-01 1.392741e+01 -3.370475e+01 1.081917e+01 -3.033585e-01 3.539995e+01 > Total dipole moment: 18 -1.364955e+01 4.655538e+00 -9.791978e-02 1.442199e+01 -3.469371e+01 1.183320e+01 -2.488873e-01 3.665706e+01 > Total dipole moment: 19 -1.345544e+01 4.259518e+00 -6.713454e-02 1.411371e+01 -3.420033e+01 1.082662e+01 -1.706390e-01 3.587349e+01 > Total dipole moment: 20 -1.405646e+01 5.396640e+00 -1.066341e-01 1.505720e+01 -3.572797e+01 1.371689e+01 -2.710370e-01 3.827159e+01 > Total dipole moment: 21 -1.354978e+01 4.941860e+00 -6.576586e-02 1.442299e+01 -3.444010e+01 1.256096e+01 -1.671602e-01 3.665960e+01 > Total dipole moment: 22 -1.351619e+01 4.641021e+00 -9.635202e-02 1.429111e+01 -3.435473e+01 1.179630e+01 -2.449025e-01 3.632437e+01 > Total dipole moment: 23 -1.401355e+01 4.390389e+00 -9.245646e-02 1.468549e+01 -3.561891e+01 1.115926e+01 -2.350009e-01 3.732681e+01 > Total dipole moment: 24 -1.343308e+01 4.824664e+00 -9.006768e-02 1.427351e+01 -3.414349e+01 1.226308e+01 -2.289292e-01 3.627965e+01 > Total dipole moment: 25 -1.357573e+01 5.012215e+00 -7.049842e-02 1.447162e+01 -3.450607e+01 1.273978e+01 -1.791891e-01 3.678319e+01 > Total dipole moment: 26 -1.281738e+01 5.228571e+00 -6.685437e-02 1.384296e+01 -3.257852e+01 1.328971e+01 -1.699269e-01 3.518530e+01 > Total dipole moment: 27 -1.338205e+01 4.163776e+00 -9.124334e-02 1.401515e+01 -3.401378e+01 1.058326e+01 -2.319175e-01 3.562298e+01 > Total dipole moment: 28 -1.319607e+01 4.282920e+00 -7.207201e-02 1.387389e+01 -3.354107e+01 1.088610e+01 -1.831888e-01 3.526392e+01 > Total dipole moment: 29 -1.312168e+01 4.363152e+00 -1.102046e-01 1.382852e+01 -3.335200e+01 1.109003e+01 -2.801121e-01 3.514859e+01 > Total dipole moment: 30 -1.365026e+01 5.013607e+00 -1.076427e-01 1.454227e+01 -3.469551e+01 1.274332e+01 -2.736005e-01 3.696276e+01 > Total dipole moment: 31 -1.385739e+01 5.335428e+00 -1.241417e-01 1.484956e+01 -3.522198e+01 1.356131e+01 -3.155367e-01 3.774382e+01 > Total dipole moment: 32 -1.332276e+01 4.249638e+00 -8.633263e-02 1.398438e+01 -3.386308e+01 1.080150e+01 -2.194357e-01 3.554475e+01 > Total dipole moment: 33 -1.279957e+01 5.157808e+00 -6.797226e-02 1.379988e+01 -3.253327e+01 1.310984e+01 -1.727683e-01 3.507580e+01 > Total dipole moment: 34 -1.316241e+01 4.999149e+00 -9.354414e-02 1.408010e+01 -3.345552e+01 1.270657e+01 -2.377655e-01 3.578806e+01 > Total dipole moment: 35 -1.380591e+01 5.203942e+00 -8.952837e-02 1.475439e+01 -3.509112e+01 1.322710e+01 -2.275585e-01 3.750193e+01 > Total dipole moment: 36 -1.380822e+01 5.142950e+00 -8.687658e-02 1.473514e+01 -3.509701e+01 1.307208e+01 -2.208183e-01 3.745301e+01 > Total dipole moment: 37 -1.362129e+01 5.866922e+00 -6.072146e-02 1.483118e+01 -3.462188e+01 1.491223e+01 -1.543386e-01 3.769712e+01 > Total dipole moment: 38 -1.390490e+01 4.877978e+00 -8.289029e-02 1.473594e+01 -3.534274e+01 1.239859e+01 -2.106861e-01 3.745502e+01 > Total dipole moment: 39 -1.332599e+01 5.544252e+00 -6.174377e-02 1.443346e+01 -3.387130e+01 1.409209e+01 -1.569370e-01 3.668619e+01 > Total dipole moment: 40 -1.398045e+01 5.649752e+00 -9.772867e-02 1.507920e+01 -3.553477e+01 1.436024e+01 -2.484015e-01 3.832751e+01 > Total dipole moment: 41 -1.364152e+01 4.899769e+00 -1.106554e-01 1.449521e+01 -3.467330e+01 1.245397e+01 -2.812580e-01 3.684316e+01 > Total dipole moment: 42 -1.317880e+01 5.012952e+00 -9.600727e-02 1.410035e+01 -3.349718e+01 1.274166e+01 -2.440262e-01 3.583951e+01 > Total dipole moment: 43 -1.366192e+01 5.119926e+00 -1.031338e-01 1.459014e+01 -3.472513e+01 1.301356e+01 -2.621401e-01 3.708445e+01 > Total dipole moment: 44 -1.375469e+01 5.107177e+00 -8.031055e-02 1.467246e+01 -3.496094e+01 1.298115e+01 -2.041291e-01 3.729369e+01 > Total dipole moment: 45 -1.303411e+01 5.166321e+00 -6.358042e-02 1.402080e+01 -3.312940e+01 1.313148e+01 -1.616053e-01 3.563733e+01 > Total dipole moment: 46 -1.384496e+01 5.025548e+00 -1.059297e-01 1.472924e+01 -3.519040e+01 1.277367e+01 -2.692465e-01 3.743799e+01 > Total dipole moment: 47 -1.355390e+01 5.144234e+00 -1.080846e-01 1.449769e+01 -3.445058e+01 1.307534e+01 -2.747238e-01 3.684946e+01 > Total dipole moment: 48 -1.399612e+01 5.872953e+00 -7.638460e-02 1.517856e+01 -3.557459e+01 1.492756e+01 -1.941503e-01 3.858006e+01 > Total dipole moment: 49 -1.420173e+01 5.183372e+00 -8.705009e-02 1.511834e+01 -3.609721e+01 1.317482e+01 -2.212593e-01 3.842699e+01 > Total dipole moment: 50 -1.289650e+01 5.031384e+00 -6.211660e-02 1.384335e+01 -3.277964e+01 1.278850e+01 -1.578847e-01 3.518630e+01 > Total dipole moment: 51 -1.353119e+01 5.158408e+00 -8.582986e-02 1.448136e+01 -3.439287e+01 1.311137e+01 -2.181578e-01 3.680795e+01 > Total dipole moment: 52 -1.374996e+01 5.203496e+00 -8.490975e-02 1.470187e+01 -3.494891e+01 1.322597e+01 -2.158191e-01 3.736842e+01 > Total dipole moment: 53 -1.369010e+01 5.177068e+00 -9.258056e-02 1.463658e+01 -3.479676e+01 1.315880e+01 -2.353164e-01 3.720247e+01 > Total dipole moment: 54 -1.409420e+01 4.878369e+00 -9.743332e-02 1.491491e+01 -3.582389e+01 1.239958e+01 -2.476508e-01 3.790992e+01 > Total dipole moment: 55 -1.337069e+01 4.739349e+00 -9.320983e-02 1.418610e+01 -3.398490e+01 1.204623e+01 -2.369158e-01 3.605747e+01 > Total dipole moment: 56 -1.383587e+01 5.139653e+00 -9.963354e-02 1.475999e+01 -3.516729e+01 1.306370e+01 -2.532432e-01 3.751616e+01 > Total dipole moment: 57 -1.368437e+01 5.070224e+00 -7.755431e-02 1.459367e+01 -3.478222e+01 1.288723e+01 -1.971234e-01 3.709342e+01 > Total dipole moment: 58 -1.385829e+01 5.100945e+00 -1.331682e-01 1.476786e+01 -3.522427e+01 1.296531e+01 -3.384799e-01 3.753616e+01 > Total dipole moment: 59 -1.405905e+01 5.367410e+00 -6.119600e-02 1.504891e+01 -3.573455e+01 1.364260e+01 -1.555448e-01 3.825053e+01 > Total dipole moment: 60 -1.338382e+01 4.579963e+00 -8.353209e-02 1.414601e+01 -3.401828e+01 1.164111e+01 -2.123174e-01 3.595558e+01 > Total dipole moment: 61 -1.333060e+01 4.846175e+00 -8.587077e-02 1.418442e+01 -3.388302e+01 1.231775e+01 -2.182618e-01 3.605320e+01 > Total dipole moment: 62 -1.399445e+01 4.954549e+00 -1.345663e-01 1.484622e+01 -3.557034e+01 1.259321e+01 -3.420336e-01 3.773533e+01 > Total dipole moment: 63 -1.485467e+01 4.895774e+00 -9.853213e-02 1.564096e+01 -3.775682e+01 1.244382e+01 -2.504437e-01 3.975536e+01 > Total dipole moment: 64 -1.375558e+01 5.215757e+00 -7.549504e-02 1.471142e+01 -3.496321e+01 1.325714e+01 -1.918893e-01 3.739271e+01 > Total dipole moment: 65 -1.394931e+01 5.030825e+00 -9.082353e-02 1.482905e+01 -3.545561e+01 1.278709e+01 -2.308504e-01 3.769168e+01 > Total dipole moment: 66 -1.421015e+01 5.571688e+00 -8.065981e-02 1.526364e+01 -3.611861e+01 1.416182e+01 -2.050168e-01 3.879630e+01 > Total dipole moment: 67 -1.437603e+01 5.689086e+00 -7.752126e-02 1.546098e+01 -3.654022e+01 1.446022e+01 -1.970394e-01 3.929789e+01 > Total dipole moment: 68 -1.396701e+01 5.205674e+00 -7.844351e-02 1.490579e+01 -3.550062e+01 1.323151e+01 -1.993836e-01 3.788676e+01 > Total dipole moment: 69 -1.400256e+01 5.587830e+00 -8.142668e-02 1.507654e+01 -3.559096e+01 1.420285e+01 -2.069660e-01 3.832076e+01 > Total dipole moment: 70 -1.347595e+01 4.995965e+00 -7.886078e-02 1.437245e+01 -3.425246e+01 1.269848e+01 -2.004441e-01 3.653112e+01 > Total dipole moment: 71 -1.343915e+01 4.918972e+00 -8.168097e-02 1.431132e+01 -3.415893e+01 1.250278e+01 -2.076124e-01 3.637575e+01 > Total dipole moment: 72 -1.394867e+01 5.077388e+00 -9.362652e-02 1.484433e+01 -3.545399e+01 1.290544e+01 -2.379749e-01 3.773053e+01 > Total dipole moment: 73 -1.426133e+01 4.602438e+00 -1.013056e-01 1.498593e+01 -3.624869e+01 1.169823e+01 -2.574932e-01 3.809045e+01 > Total dipole moment: 74 -1.371184e+01 5.713822e+00 -8.930708e-02 1.485498e+01 -3.485204e+01 1.452309e+01 -2.269960e-01 3.775760e+01 > Total dipole moment: 75 -1.366616e+01 5.154911e+00 -1.226351e-01 1.460657e+01 -3.473591e+01 1.310248e+01 -3.117075e-01 3.712621e+01 > Total dipole moment: 76 -1.334538e+01 5.234230e+00 -8.454441e-02 1.433539e+01 -3.392057e+01 1.330409e+01 -2.148905e-01 3.643693e+01 > Total dipole moment: 77 -1.351102e+01 4.697773e+00 -8.258813e-02 1.430466e+01 -3.434158e+01 1.194055e+01 -2.099181e-01 3.635884e+01 > Total dipole moment: 78 -1.275586e+01 5.276860e+00 -6.776883e-02 1.380441e+01 -3.242217e+01 1.341244e+01 -1.722512e-01 3.508733e+01 > Total dipole moment: 79 -1.381075e+01 5.462494e+00 -9.451854e-02 1.485209e+01 -3.510343e+01 1.388428e+01 -2.402422e-01 3.775025e+01 > Total dipole moment: 80 -1.349119e+01 5.368649e+00 -6.995345e-02 1.452032e+01 -3.429120e+01 1.364575e+01 -1.778040e-01 3.690697e+01 > Total dipole moment: 81 -1.335497e+01 5.225557e+00 -1.471661e-01 1.434167e+01 -3.394496e+01 1.328204e+01 -3.740590e-01 3.645288e+01 > Total dipole moment: 82 -1.405886e+01 6.237839e+00 -6.839630e-02 1.538073e+01 -3.573406e+01 1.585501e+01 -1.738461e-01 3.909392e+01 > Total dipole moment: 83 -1.481166e+01 5.818871e+00 -1.093734e-01 1.591404e+01 -3.764750e+01 1.479010e+01 -2.779995e-01 4.044945e+01 > Total dipole moment: 84 -1.381995e+01 5.523291e+00 -9.785802e-02 1.488312e+01 -3.512681e+01 1.403881e+01 -2.487303e-01 3.782913e+01 > Total dipole moment: 85 -1.395477e+01 5.775071e+00 -9.448166e-02 1.510285e+01 -3.546949e+01 1.467877e+01 -2.401485e-01 3.838761e+01 > Total dipole moment: 86 -1.383640e+01 5.599801e+00 -9.945994e-02 1.492694e+01 -3.516863e+01 1.423328e+01 -2.528020e-01 3.794051e+01 > Total dipole moment: 87 -1.390240e+01 5.550993e+00 -8.448824e-02 1.496989e+01 -3.533639e+01 1.410922e+01 -2.147477e-01 3.804966e+01 > Total dipole moment: 88 -1.353820e+01 5.389020e+00 -1.437541e-01 1.457206e+01 -3.441067e+01 1.369753e+01 -3.653864e-01 3.703849e+01 > Total dipole moment: 89 -1.397382e+01 5.815252e+00 -8.040424e-02 1.513576e+01 -3.551792e+01 1.478090e+01 -2.043672e-01 3.847128e+01 > Total dipole moment: 90 -1.443477e+01 5.739462e+00 -9.394014e-02 1.553425e+01 -3.668954e+01 1.458826e+01 -2.387721e-01 3.948414e+01 > Total dipole moment: 91 -1.419653e+01 5.532787e+00 -9.884826e-02 1.523689e+01 -3.608399e+01 1.406294e+01 -2.512473e-01 3.872833e+01 > Total dipole moment: 92 -1.455377e+01 5.514089e+00 -1.045701e-01 1.556368e+01 -3.699200e+01 1.401542e+01 -2.657907e-01 3.955895e+01 > Total dipole moment: 93 -1.499152e+01 5.193607e+00 -1.104233e-01 1.586604e+01 -3.810464e+01 1.320084e+01 -2.806681e-01 4.032747e+01 > Total dipole moment: 94 -1.445954e+01 5.584315e+00 -1.035658e-01 1.550076e+01 -3.675249e+01 1.419391e+01 -2.632380e-01 3.939901e+01 > Total dipole moment: 95 -1.407090e+01 5.705822e+00 -9.709492e-02 1.518408e+01 -3.576468e+01 1.450276e+01 -2.467907e-01 3.859408e+01 > Total dipole moment: 96 -1.413965e+01 5.563676e+00 -9.712956e-02 1.519518e+01 -3.593940e+01 1.414146e+01 -2.468788e-01 3.862231e+01 > Total dipole moment: 97 -1.426824e+01 5.443459e+00 -9.691912e-02 1.527165e+01 -3.626624e+01 1.383590e+01 -2.463439e-01 3.881666e+01 > Total dipole moment: 98 -1.531043e+01 4.887569e+00 -9.761987e-02 1.607194e+01 -3.891525e+01 1.242296e+01 -2.481250e-01 4.085080e+01 > Total dipole moment: 99 -1.478636e+01 4.776418e+00 -1.041222e-01 1.553903e+01 -3.758320e+01 1.214045e+01 -2.646523e-01 3.949629e+01 > Total dipole moment: 100 -1.556919e+01 5.590136e+00 -1.135672e-01 1.654274e+01 -3.957294e+01 1.420871e+01 -2.886591e-01 4.204746e+01 > Total dipole moment: 101 -1.497231e+01 4.482571e+00 -1.025806e-01 1.562927e+01 -3.805582e+01 1.139356e+01 -2.607340e-01 3.972564e+01 > Total dipole moment: 102 -1.443357e+01 5.405954e+00 -1.035835e-01 1.541308e+01 -3.668649e+01 1.374057e+01 -2.632830e-01 3.917616e+01 > Total dipole moment: 103 -1.500610e+01 5.366578e+00 -1.051623e-01 1.593720e+01 -3.814170e+01 1.364048e+01 -2.672959e-01 4.050832e+01 > Total dipole moment: 104 -1.451194e+01 5.818509e+00 -9.741032e-02 1.563524e+01 -3.688567e+01 1.478918e+01 -2.475924e-01 3.974083e+01 > Total dipole moment: 105 -1.424790e+01 5.389909e+00 -1.014885e-01 1.523365e+01 -3.621457e+01 1.369978e+01 -2.579581e-01 3.872009e+01 > Total dipole moment: 106 -1.439913e+01 5.975582e+00 -8.284881e-02 1.559004e+01 -3.659894e+01 1.518842e+01 -2.105807e-01 3.962594e+01 > Total dipole moment: 107 -1.467086e+01 5.704265e+00 -9.686512e-02 1.574110e+01 -3.728961e+01 1.449880e+01 -2.462066e-01 4.000989e+01 > Total dipole moment: 108 -1.501679e+01 5.425114e+00 -1.106078e-01 1.596709e+01 -3.816887e+01 1.378927e+01 -2.811371e-01 4.058431e+01 > Total dipole moment: 109 -1.403196e+01 6.053741e+00 -1.001934e-01 1.528246e+01 -3.566569e+01 1.538708e+01 -2.546664e-01 3.884416e+01 > Total dipole moment: 110 -1.454855e+01 5.570686e+00 -1.029088e-01 1.557895e+01 -3.697874e+01 1.415928e+01 -2.615680e-01 3.959774e+01 > Total dipole moment: 111 -1.459990e+01 5.608040e+00 -1.035952e-01 1.564026e+01 -3.710924e+01 1.425422e+01 -2.633127e-01 3.975359e+01 > Total dipole moment: 112 -1.395744e+01 5.416511e+00 -8.905664e-02 1.497186e+01 -3.547627e+01 1.376740e+01 -2.263594e-01 3.805467e+01 > Total dipole moment: 113 -1.501345e+01 5.746716e+00 -1.099373e-01 1.607609e+01 -3.816040e+01 1.460670e+01 -2.794328e-01 4.086135e+01 > Total dipole moment: 114 -1.417620e+01 5.850605e+00 -9.923684e-02 1.533637e+01 -3.603232e+01 1.487076e+01 -2.522349e-01 3.898116e+01 > Total dipole moment: 115 -1.433288e+01 5.977843e+00 -9.803161e-02 1.552983e+01 -3.643055e+01 1.519417e+01 -2.491715e-01 3.947290e+01 > Total dipole moment: 116 -1.516721e+01 5.579745e+00 -1.108048e-01 1.616138e+01 -3.855122e+01 1.418230e+01 -2.816378e-01 4.107814e+01 > Total dipole moment: 117 -1.537965e+01 5.513876e+00 -1.115033e-01 1.633857e+01 -3.909118e+01 1.401488e+01 -2.834132e-01 4.152852e+01 > Total dipole moment: 118 -1.516666e+01 5.789286e+00 -1.086234e-01 1.623438e+01 -3.854981e+01 1.471490e+01 -2.760933e-01 4.126370e+01 > Total dipole moment: 119 -1.477149e+01 6.430896e+00 -1.036308e-01 1.611099e+01 -3.754539e+01 1.634571e+01 -2.634033e-01 4.095007e+01 > Total dipole moment: 120 -1.412514e+01 5.999156e+00 -9.053578e-02 1.534658e+01 -3.590252e+01 1.524834e+01 -2.301190e-01 3.900712e+01 > Total dipole moment: 121 -1.585532e+01 5.699271e+00 -1.129776e-01 1.684890e+01 -4.030021e+01 1.448611e+01 -2.871605e-01 4.282565e+01 > Total dipole moment: 122 -1.465406e+01 6.200508e+00 -1.033363e-01 1.591221e+01 -3.724691e+01 1.576012e+01 -2.626547e-01 4.044481e+01 > Total dipole moment: 123 -1.563930e+01 5.508376e+00 -1.079681e-01 1.658137e+01 -3.975115e+01 1.400090e+01 -2.744276e-01 4.214564e+01 > Total dipole moment: 124 -1.488646e+01 5.968468e+00 -1.044965e-01 1.603871e+01 -3.783762e+01 1.517034e+01 -2.656038e-01 4.076634e+01 > Total dipole moment: 125 -1.543038e+01 5.227601e+00 -1.143243e-01 1.629226e+01 -3.922013e+01 1.328724e+01 -2.905835e-01 4.141080e+01 > Total dipole moment: 126 -1.498572e+01 6.598938e+00 -1.014150e-01 1.637462e+01 -3.808991e+01 1.677283e+01 -2.577713e-01 4.162013e+01 > Total dipole moment: 127 -1.514715e+01 6.147547e+00 -1.028472e-01 1.634745e+01 -3.850022e+01 1.562551e+01 -2.614116e-01 4.155107e+01 > Total dipole moment: 128 -1.518834e+01 6.063457e+00 -1.054510e-01 1.635427e+01 -3.860491e+01 1.541177e+01 -2.680297e-01 4.156842e+01 > Total dipole moment: 129 -1.449349e+01 6.190566e+00 -1.016028e-01 1.576054e+01 -3.683878e+01 1.573485e+01 -2.582485e-01 4.005931e+01 > Total dipole moment: 130 -1.540045e+01 5.698757e+00 -1.065887e-01 1.642136e+01 -3.914406e+01 1.448480e+01 -2.709215e-01 4.173895e+01 > Total dipole moment: 131 -1.452182e+01 6.578611e+00 -9.832538e-02 1.594274e+01 -3.691079e+01 1.672116e+01 -2.499182e-01 4.052242e+01 > Total dipole moment: 132 -1.481729e+01 4.482795e+00 -6.841690e-02 1.548070e+01 -3.766179e+01 1.139413e+01 -1.738985e-01 3.934803e+01 > Total dipole moment: 133 -1.463697e+01 4.615480e+00 -8.693354e-02 1.534768e+01 -3.720348e+01 1.173138e+01 -2.209631e-01 3.900991e+01 > Total dipole moment: 134 -1.444584e+01 5.069432e+00 -8.332099e-02 1.530975e+01 -3.671767e+01 1.288521e+01 -2.117809e-01 3.891351e+01 > Total dipole moment: 135 -1.445319e+01 4.998564e+00 -8.271930e-02 1.529337e+01 -3.673634e+01 1.270508e+01 -2.102515e-01 3.887187e+01 > Total dipole moment: 136 -1.514722e+01 5.464836e+00 -8.737948e-02 1.610312e+01 -3.850040e+01 1.389023e+01 -2.220965e-01 4.093005e+01 > Total dipole moment: 137 -1.477649e+01 4.997745e+00 -8.700146e-02 1.559903e+01 -3.755811e+01 1.270300e+01 -2.211357e-01 3.964879e+01 > Total dipole moment: 138 -1.533045e+01 4.447030e+00 -8.969294e-02 1.596267e+01 -3.896612e+01 1.130323e+01 -2.279768e-01 4.057306e+01 > Total dipole moment: 139 -1.538243e+01 5.069804e+00 -8.401439e-02 1.619658e+01 -3.909825e+01 1.288616e+01 -2.135433e-01 4.116761e+01 > Total dipole moment: 140 -1.536934e+01 4.926390e+00 -8.208177e-02 1.613979e+01 -3.906498e+01 1.252164e+01 -2.086311e-01 4.102326e+01 > Total dipole moment: 141 -1.490410e+01 4.703547e+00 -8.612184e-02 1.562892e+01 -3.788246e+01 1.195523e+01 -2.188999e-01 3.972475e+01 > Total dipole moment: 142 -1.492989e+01 5.347760e+00 -8.440490e-02 1.585898e+01 -3.794799e+01 1.359265e+01 -2.145359e-01 4.030951e+01 > Total dipole moment: 143 -1.492386e+01 5.224687e+00 -7.920533e-02 1.581218e+01 -3.793267e+01 1.327983e+01 -2.013199e-01 4.019057e+01 < Electronic dipole moment: 0 -2.769254e+01 1.111650e+01 -2.279150e-01 2.984134e+01 -7.038744e+01 2.825533e+01 -5.793022e-01 7.584913e+01 < Electronic dipole moment: 1 -2.790229e+01 1.077324e+01 -2.341997e-01 2.991079e+01 -7.092056e+01 2.738286e+01 -5.952764e-01 7.602566e+01 < Electronic dipole moment: 2 -2.746808e+01 1.054686e+01 -2.186781e-01 2.942414e+01 -6.981692e+01 2.680746e+01 -5.558245e-01 7.478871e+01 < Electronic dipole moment: 3 -2.825736e+01 1.122007e+01 -2.615491e-01 3.040455e+01 -7.182305e+01 2.851859e+01 -6.647916e-01 7.728068e+01 < Electronic dipole moment: 4 -2.849607e+01 1.129975e+01 -2.513324e-01 3.065573e+01 -7.242980e+01 2.872110e+01 -6.388233e-01 7.791910e+01 < Electronic dipole moment: 5 -2.752541e+01 1.059418e+01 -2.217466e-01 2.949464e+01 -6.996262e+01 2.692773e+01 -5.636238e-01 7.496791e+01 < Electronic dipole moment: 6 -2.807182e+01 1.107457e+01 -2.449074e-01 3.017835e+01 -7.135146e+01 2.814875e+01 -6.224925e-01 7.670574e+01 < Electronic dipole moment: 7 -2.710466e+01 1.039261e+01 -2.071038e-01 2.902949e+01 -6.889318e+01 2.641538e+01 -5.264054e-01 7.378563e+01 < Electronic dipole moment: 8 -2.709849e+01 1.076415e+01 -2.051737e-01 2.915883e+01 -6.887751e+01 2.735974e+01 -5.214995e-01 7.411436e+01 < Electronic dipole moment: 9 -2.780788e+01 1.106102e+01 -2.372885e-01 2.992793e+01 -7.068061e+01 2.811432e+01 -6.031272e-01 7.606923e+01 < Electronic dipole moment: 10 -2.798952e+01 1.111423e+01 -2.303127e-01 3.011631e+01 -7.114227e+01 2.824955e+01 -5.853966e-01 7.654804e+01 < Electronic dipole moment: 11 -2.764845e+01 1.091715e+01 -2.462293e-01 2.972678e+01 -7.027535e+01 2.774863e+01 -6.258526e-01 7.555795e+01 < Electronic dipole moment: 12 -2.854255e+01 1.132101e+01 -2.261039e-01 3.070657e+01 -7.254794e+01 2.877515e+01 -5.746990e-01 7.804834e+01 < Electronic dipole moment: 13 -2.846631e+01 1.121783e+01 -2.122462e-01 3.059764e+01 -7.235416e+01 2.851289e+01 -5.394762e-01 7.777147e+01 < Electronic dipole moment: 14 -2.681162e+01 1.058094e+01 -1.975354e-01 2.882461e+01 -6.814835e+01 2.689406e+01 -5.020851e-01 7.326487e+01 < Electronic dipole moment: 15 -2.772680e+01 1.091929e+01 -2.331955e-01 2.980035e+01 -7.047451e+01 2.775408e+01 -5.927240e-01 7.574495e+01 < Electronic dipole moment: 16 -2.731080e+01 1.026534e+01 -2.312924e-01 2.917722e+01 -6.941714e+01 2.609189e+01 -5.878867e-01 7.416112e+01 < Electronic dipole moment: 17 -2.848707e+01 1.128929e+01 -2.460328e-01 3.064346e+01 -7.240692e+01 2.869452e+01 -6.253532e-01 7.788793e+01 < Electronic dipole moment: 18 -2.739156e+01 1.083404e+01 -2.313408e-01 2.945722e+01 -6.962242e+01 2.753739e+01 -5.880097e-01 7.487279e+01 < Electronic dipole moment: 19 -2.716867e+01 1.075027e+01 -2.042268e-01 2.921894e+01 -6.905587e+01 2.732447e+01 -5.190928e-01 7.426715e+01 < Electronic dipole moment: 20 -2.804980e+01 1.103761e+01 -2.172995e-01 3.014411e+01 -7.129550e+01 2.805482e+01 -5.523203e-01 7.661871e+01 < Electronic dipole moment: 21 -2.844188e+01 1.137175e+01 -2.442119e-01 3.063196e+01 -7.229208e+01 2.890410e+01 -6.207249e-01 7.785870e+01 < Electronic dipole moment: 22 -2.730093e+01 1.103772e+01 -2.157699e-01 2.944858e+01 -6.939206e+01 2.805509e+01 -5.484324e-01 7.485083e+01 < Electronic dipole moment: 23 -2.747712e+01 1.090499e+01 -2.069628e-01 2.956271e+01 -6.983987e+01 2.771773e+01 -5.260470e-01 7.514092e+01 < Electronic dipole moment: 24 -2.750101e+01 1.119826e+01 -2.125940e-01 2.969430e+01 -6.990060e+01 2.846313e+01 -5.403601e-01 7.547540e+01 < Electronic dipole moment: 25 -2.674671e+01 9.888810e+00 -2.216202e-01 2.851708e+01 -6.798336e+01 2.513485e+01 -5.633025e-01 7.248321e+01 < Electronic dipole moment: 26 -2.788115e+01 1.080877e+01 -2.448458e-01 2.990398e+01 -7.086684e+01 2.747315e+01 -6.223360e-01 7.600836e+01 < Electronic dipole moment: 27 -2.750221e+01 1.054958e+01 -2.562834e-01 2.945727e+01 -6.990365e+01 2.681437e+01 -6.514075e-01 7.487293e+01 < Electronic dipole moment: 28 -2.789346e+01 1.109480e+01 -2.445894e-01 3.001999e+01 -7.089812e+01 2.820018e+01 -6.216843e-01 7.630321e+01 < Electronic dipole moment: 29 -2.714252e+01 1.077399e+01 -2.087510e-01 2.920340e+01 -6.898942e+01 2.738475e+01 -5.305922e-01 7.422766e+01 < Electronic dipole moment: 30 -2.814365e+01 1.138290e+01 -2.276290e-01 3.035931e+01 -7.153405e+01 2.893245e+01 -5.785752e-01 7.716567e+01 < Electronic dipole moment: 31 -2.812731e+01 1.108844e+01 -2.343518e-01 3.023498e+01 -7.149250e+01 2.818401e+01 -5.956629e-01 7.684966e+01 < Electronic dipole moment: 32 -2.899344e+01 1.184951e+01 -2.459463e-01 3.132237e+01 -7.369399e+01 3.011847e+01 -6.251332e-01 7.961355e+01 < Electronic dipole moment: 33 -2.900403e+01 1.182097e+01 -2.367188e-01 3.132132e+01 -7.372089e+01 3.004592e+01 -6.016793e-01 7.961086e+01 < Electronic dipole moment: 34 -2.823914e+01 1.151306e+01 -2.287642e-01 3.049675e+01 -7.177675e+01 2.926329e+01 -5.814607e-01 7.751503e+01 < Electronic dipole moment: 35 -2.792016e+01 1.136389e+01 -2.386887e-01 3.014515e+01 -7.096598e+01 2.888414e+01 -6.066862e-01 7.662136e+01 < Electronic dipole moment: 36 -2.809052e+01 1.149482e+01 -2.288288e-01 3.035228e+01 -7.139900e+01 2.921692e+01 -5.816250e-01 7.714781e+01 < Electronic dipole moment: 37 -2.785887e+01 1.096238e+01 -2.374046e-01 2.993905e+01 -7.081019e+01 2.786359e+01 -6.034225e-01 7.609748e+01 < Electronic dipole moment: 38 -2.831328e+01 1.155430e+01 -2.320071e-01 3.058100e+01 -7.196519e+01 2.936810e+01 -5.897034e-01 7.772916e+01 < Electronic dipole moment: 39 -2.770282e+01 1.138088e+01 -2.371805e-01 2.995041e+01 -7.041356e+01 2.892731e+01 -6.028529e-01 7.612635e+01 < Electronic dipole moment: 40 -2.762902e+01 1.106976e+01 -2.286098e-01 2.976499e+01 -7.022598e+01 2.813652e+01 -5.810682e-01 7.565507e+01 < Electronic dipole moment: 41 -2.769138e+01 1.101085e+01 -2.319187e-01 2.980109e+01 -7.038448e+01 2.798680e+01 -5.894787e-01 7.574684e+01 < Electronic dipole moment: 42 -2.776272e+01 1.120288e+01 -2.437995e-01 2.993881e+01 -7.056581e+01 2.847488e+01 -6.196765e-01 7.609689e+01 < Electronic dipole moment: 43 -2.800356e+01 1.143401e+01 -2.294883e-01 3.024878e+01 -7.117797e+01 2.906236e+01 -5.833012e-01 7.688475e+01 < Electronic dipole moment: 44 -2.862816e+01 1.158460e+01 -2.293922e-01 3.088409e+01 -7.276554e+01 2.944513e+01 -5.830569e-01 7.849955e+01 < Electronic dipole moment: 45 -2.775087e+01 1.117401e+01 -2.335370e-01 2.991695e+01 -7.053569e+01 2.840151e+01 -5.935920e-01 7.604131e+01 < Electronic dipole moment: 46 -2.766574e+01 1.128284e+01 -2.202478e-01 2.987882e+01 -7.031930e+01 2.867811e+01 -5.598142e-01 7.594440e+01 < Electronic dipole moment: 47 -2.721893e+01 1.058807e+01 -2.424102e-01 2.920678e+01 -6.918363e+01 2.691219e+01 -6.161453e-01 7.423625e+01 < Electronic dipole moment: 48 -2.818617e+01 1.142462e+01 -2.274007e-01 3.041437e+01 -7.164211e+01 2.903849e+01 -5.779949e-01 7.730562e+01 < Electronic dipole moment: 49 -2.834524e+01 1.152763e+01 -2.388973e-01 3.060059e+01 -7.204643e+01 2.930033e+01 -6.072166e-01 7.777896e+01 < Electronic dipole moment: 50 -2.834023e+01 1.109015e+01 -2.149318e-01 3.043364e+01 -7.203370e+01 2.818835e+01 -5.463021e-01 7.735461e+01 < Electronic dipole moment: 51 -2.760993e+01 1.126879e+01 -2.211924e-01 2.982185e+01 -7.017746e+01 2.864242e+01 -5.622152e-01 7.579960e+01 < Electronic dipole moment: 52 -2.745385e+01 1.124589e+01 -2.220071e-01 2.966872e+01 -6.978073e+01 2.858420e+01 -5.642858e-01 7.541038e+01 < Electronic dipole moment: 53 -2.773997e+01 1.068616e+01 -2.437288e-01 2.972809e+01 -7.050797e+01 2.716153e+01 -6.194969e-01 7.556128e+01 < Electronic dipole moment: 54 -2.780196e+01 1.144073e+01 -2.284377e-01 3.006478e+01 -7.066554e+01 2.907943e+01 -5.806308e-01 7.641707e+01 < Electronic dipole moment: 55 -2.769852e+01 1.131812e+01 -2.271723e-01 2.992256e+01 -7.040264e+01 2.876780e+01 -5.774144e-01 7.605558e+01 < Electronic dipole moment: 56 -2.770779e+01 1.138017e+01 -2.226090e-01 2.995462e+01 -7.042619e+01 2.892551e+01 -5.658157e-01 7.613708e+01 < Electronic dipole moment: 57 -2.884969e+01 1.186406e+01 -2.315086e-01 3.119478e+01 -7.332861e+01 3.015544e+01 -5.884362e-01 7.928923e+01 < Electronic dipole moment: 58 -2.899269e+01 1.178779e+01 -2.256606e-01 3.129822e+01 -7.369208e+01 2.996157e+01 -5.735720e-01 7.955217e+01 < Electronic dipole moment: 59 -2.783031e+01 1.076715e+01 -2.053010e-01 2.984125e+01 -7.073762e+01 2.736736e+01 -5.218233e-01 7.584890e+01 < Electronic dipole moment: 60 -2.778522e+01 1.077859e+01 -2.435168e-01 2.980362e+01 -7.062299e+01 2.739644e+01 -6.189582e-01 7.575325e+01 < Electronic dipole moment: 61 -2.837208e+01 1.105858e+01 -2.160245e-01 3.045183e+01 -7.211466e+01 2.810810e+01 -5.490797e-01 7.740085e+01 < Electronic dipole moment: 62 -2.795538e+01 1.147320e+01 -2.230255e-01 3.021899e+01 -7.105549e+01 2.916196e+01 -5.668743e-01 7.680901e+01 < Electronic dipole moment: 63 -2.722400e+01 1.116914e+01 -2.116179e-01 2.942687e+01 -6.919652e+01 2.838913e+01 -5.378791e-01 7.479565e+01 < Electronic dipole moment: 64 -2.941865e+01 1.216815e+01 -2.387038e-01 3.183674e+01 -7.477477e+01 3.092837e+01 -6.067247e-01 8.092094e+01 < Electronic dipole moment: 65 -2.818447e+01 1.098732e+01 -2.322379e-01 3.025127e+01 -7.163778e+01 2.792700e+01 -5.902900e-01 7.689107e+01 < Electronic dipole moment: 66 -2.907211e+01 1.190015e+01 -2.266242e-01 3.141421e+01 -7.389394e+01 3.024717e+01 -5.760214e-01 7.984697e+01 < Electronic dipole moment: 67 -2.877570e+01 1.162190e+01 -2.405558e-01 3.103494e+01 -7.314055e+01 2.953994e+01 -6.114321e-01 7.888296e+01 < Electronic dipole moment: 68 -2.876259e+01 1.166684e+01 -2.318561e-01 3.103958e+01 -7.310722e+01 2.965415e+01 -5.893197e-01 7.889475e+01 < Electronic dipole moment: 69 -2.752633e+01 1.077454e+01 -2.366089e-01 2.956087e+01 -6.996495e+01 2.738615e+01 -6.013998e-01 7.513626e+01 < Electronic dipole moment: 70 -2.794205e+01 1.117412e+01 -2.288730e-01 3.009437e+01 -7.102161e+01 2.840179e+01 -5.817372e-01 7.649228e+01 < Electronic dipole moment: 71 -2.777132e+01 1.157336e+01 -2.206336e-01 3.008717e+01 -7.058768e+01 2.941654e+01 -5.607949e-01 7.647397e+01 < Electronic dipole moment: 72 -2.860392e+01 1.179799e+01 -2.342357e-01 3.094239e+01 -7.270392e+01 2.998751e+01 -5.953680e-01 7.864773e+01 < Electronic dipole moment: 73 -2.786300e+01 1.074073e+01 -2.067225e-01 2.986223e+01 -7.082069e+01 2.730022e+01 -5.254363e-01 7.590222e+01 < Electronic dipole moment: 74 -2.784389e+01 1.164653e+01 -2.190684e-01 3.018231e+01 -7.077212e+01 2.960252e+01 -5.568165e-01 7.671579e+01 < Electronic dipole moment: 75 -2.734587e+01 1.140168e+01 -2.110323e-01 2.962836e+01 -6.950628e+01 2.898019e+01 -5.363907e-01 7.530778e+01 < Electronic dipole moment: 76 -2.766590e+01 1.066388e+01 -2.226680e-01 2.965080e+01 -7.031972e+01 2.710488e+01 -5.659657e-01 7.536483e+01 < Electronic dipole moment: 77 -2.736966e+01 1.132027e+01 -2.221671e-01 2.961919e+01 -6.956676e+01 2.877325e+01 -5.646926e-01 7.528448e+01 < Electronic dipole moment: 78 -2.734930e+01 1.091765e+01 -2.418767e-01 2.944890e+01 -6.951500e+01 2.774990e+01 -6.147894e-01 7.485166e+01 < Electronic dipole moment: 79 -2.840479e+01 1.149840e+01 -2.286810e-01 3.064470e+01 -7.219778e+01 2.922603e+01 -5.812492e-01 7.789106e+01 < Electronic dipole moment: 80 -2.849641e+01 1.189323e+01 -2.260183e-01 3.087953e+01 -7.243066e+01 3.022957e+01 -5.744814e-01 7.848795e+01 < Electronic dipole moment: 81 -2.725608e+01 1.078865e+01 -2.405948e-01 2.931461e+01 -6.927805e+01 2.742202e+01 -6.115311e-01 7.451033e+01 < Electronic dipole moment: 82 -2.861284e+01 1.151670e+01 -2.405793e-01 3.084456e+01 -7.272661e+01 2.927254e+01 -6.114916e-01 7.839908e+01 < Electronic dipole moment: 83 -2.886925e+01 1.222802e+01 -2.344271e-01 3.135304e+01 -7.337833e+01 3.108052e+01 -5.958543e-01 7.969149e+01 < Electronic dipole moment: 84 -2.857057e+01 1.164558e+01 -2.296275e-01 3.085368e+01 -7.261916e+01 2.960012e+01 -5.836551e-01 7.842225e+01 < Electronic dipole moment: 85 -2.878007e+01 1.193496e+01 -2.386163e-01 3.115755e+01 -7.315166e+01 3.033565e+01 -6.065023e-01 7.919460e+01 < Electronic dipole moment: 86 -2.817602e+01 1.168791e+01 -2.338731e-01 3.050492e+01 -7.161632e+01 2.970772e+01 -5.944463e-01 7.753579e+01 < Electronic dipole moment: 87 -2.826489e+01 1.148595e+01 -2.296083e-01 3.051039e+01 -7.184220e+01 2.919439e+01 -5.836062e-01 7.754969e+01 < Electronic dipole moment: 88 -2.840447e+01 1.160906e+01 -2.471808e-01 3.068624e+01 -7.219698e+01 2.950730e+01 -6.282709e-01 7.799667e+01 < Electronic dipole moment: 89 -2.821389e+01 1.164228e+01 -2.339666e-01 3.052246e+01 -7.171256e+01 2.959172e+01 -5.946838e-01 7.758038e+01 < Electronic dipole moment: 90 -2.815284e+01 1.165282e+01 -2.342869e-01 3.047007e+01 -7.155740e+01 2.961851e+01 -5.954981e-01 7.744722e+01 < Electronic dipole moment: 91 -2.842654e+01 1.186206e+01 -2.252860e-01 3.080304e+01 -7.225306e+01 3.015035e+01 -5.726201e-01 7.829353e+01 < Electronic dipole moment: 92 -2.873027e+01 1.156662e+01 -2.299251e-01 3.097205e+01 -7.302507e+01 2.939942e+01 -5.844115e-01 7.872311e+01 < Electronic dipole moment: 93 -2.879784e+01 1.158549e+01 -2.306405e-01 3.104178e+01 -7.319682e+01 2.944739e+01 -5.862297e-01 7.890036e+01 < Electronic dipole moment: 94 -2.844444e+01 1.137234e+01 -2.458827e-01 3.063457e+01 -7.229857e+01 2.890562e+01 -6.249716e-01 7.786532e+01 < Electronic dipole moment: 95 -2.827927e+01 1.134440e+01 -2.315163e-01 3.047074e+01 -7.187875e+01 2.883460e+01 -5.884560e-01 7.744892e+01 < Electronic dipole moment: 96 -2.893559e+01 1.177075e+01 -2.285605e-01 3.123893e+01 -7.354694e+01 2.991827e+01 -5.809430e-01 7.940146e+01 < Electronic dipole moment: 97 -2.798112e+01 1.120898e+01 -2.455666e-01 3.014373e+01 -7.112092e+01 2.849040e+01 -6.241680e-01 7.661773e+01 < Electronic dipole moment: 98 -2.956190e+01 1.149863e+01 -2.221523e-01 3.172024e+01 -7.513888e+01 2.922660e+01 -5.646550e-01 8.062483e+01 < Electronic dipole moment: 99 -2.895529e+01 1.162740e+01 -2.298731e-01 3.120349e+01 -7.359702e+01 2.955392e+01 -5.842791e-01 7.931139e+01 < Electronic dipole moment: 100 -2.855188e+01 1.152815e+01 -2.281024e-01 3.079221e+01 -7.257166e+01 2.930165e+01 -5.797787e-01 7.826601e+01 < Electronic dipole moment: 101 -2.896127e+01 1.167544e+01 -2.363767e-01 3.122702e+01 -7.361222e+01 2.967602e+01 -6.008097e-01 7.937119e+01 < Electronic dipole moment: 102 -2.902277e+01 1.118027e+01 -2.136150e-01 3.110250e+01 -7.376855e+01 2.841743e+01 -5.429553e-01 7.905469e+01 < Electronic dipole moment: 103 -2.902061e+01 1.176357e+01 -2.354853e-01 3.131506e+01 -7.376305e+01 2.990001e+01 -5.985441e-01 7.959495e+01 < Electronic dipole moment: 104 -2.878862e+01 1.116899e+01 -2.284615e-01 3.088014e+01 -7.317339e+01 2.838876e+01 -5.806913e-01 7.848951e+01 < Electronic dipole moment: 105 -2.869259e+01 1.178983e+01 -2.341229e-01 3.102128e+01 -7.292930e+01 2.996677e+01 -5.950812e-01 7.884824e+01 < Electronic dipole moment: 106 -2.872169e+01 1.159148e+01 -2.301204e-01 3.097339e+01 -7.300327e+01 2.946260e+01 -5.849079e-01 7.872652e+01 < Electronic dipole moment: 107 -2.875312e+01 1.187510e+01 -2.312009e-01 3.110970e+01 -7.308316e+01 3.018351e+01 -5.876541e-01 7.907299e+01 < Electronic dipole moment: 108 -2.962401e+01 1.191759e+01 -2.473762e-01 3.193231e+01 -7.529674e+01 3.029151e+01 -6.287678e-01 8.116385e+01 < Electronic dipole moment: 109 -2.873189e+01 1.172523e+01 -2.374783e-01 3.103319e+01 -7.302921e+01 2.980256e+01 -6.036097e-01 7.887853e+01 < Electronic dipole moment: 110 -2.848976e+01 1.150169e+01 -2.428006e-01 3.072481e+01 -7.241376e+01 2.923439e+01 -6.171377e-01 7.809470e+01 < Electronic dipole moment: 111 -2.825605e+01 1.084171e+01 -2.191964e-01 3.026541e+01 -7.181974e+01 2.755688e+01 -5.571419e-01 7.692702e+01 < Electronic dipole moment: 112 -2.968211e+01 1.192598e+01 -2.370055e-01 3.198926e+01 -7.544441e+01 3.031282e+01 -6.024081e-01 8.130861e+01 < Electronic dipole moment: 113 -2.881744e+01 1.176092e+01 -2.384779e-01 3.112589e+01 -7.324664e+01 2.989329e+01 -6.061505e-01 7.911413e+01 < Electronic dipole moment: 114 -2.890156e+01 1.191662e+01 -2.328890e-01 3.126276e+01 -7.346046e+01 3.028904e+01 -5.919449e-01 7.946204e+01 < Electronic dipole moment: 115 -2.947128e+01 1.183424e+01 -2.387893e-01 3.175945e+01 -7.490853e+01 3.007965e+01 -6.069419e-01 8.072448e+01 < Electronic dipole moment: 116 -2.850082e+01 1.189633e+01 -2.425198e-01 3.088492e+01 -7.244188e+01 3.023747e+01 -6.164240e-01 7.850166e+01 < Electronic dipole moment: 117 -2.910510e+01 1.170360e+01 -2.368228e-01 3.137096e+01 -7.397779e+01 2.974759e+01 -6.019437e-01 7.973704e+01 < Electronic dipole moment: 118 -2.885025e+01 1.177202e+01 -2.426454e-01 3.116049e+01 -7.333004e+01 2.992149e+01 -6.167431e-01 7.920209e+01 < Electronic dipole moment: 119 -2.913168e+01 1.172305e+01 -2.423034e-01 3.140292e+01 -7.404537e+01 2.979702e+01 -6.158738e-01 7.981828e+01 < Electronic dipole moment: 120 -2.896056e+01 1.171418e+01 -2.412826e-01 3.124090e+01 -7.361040e+01 2.977448e+01 -6.132792e-01 7.940647e+01 < Electronic dipole moment: 121 -2.913310e+01 1.158199e+01 -2.437027e-01 3.135187e+01 -7.404897e+01 2.943849e+01 -6.194306e-01 7.968851e+01 < Electronic dipole moment: 122 -2.859124e+01 1.138931e+01 -2.425756e-01 3.077717e+01 -7.267169e+01 2.894874e+01 -6.165658e-01 7.822777e+01 < Electronic dipole moment: 123 -3.005949e+01 1.202955e+01 -2.369354e-01 3.237806e+01 -7.640361e+01 3.057607e+01 -6.022298e-01 8.229685e+01 < Electronic dipole moment: 124 -3.020744e+01 1.221561e+01 -2.355470e-01 3.258475e+01 -7.677968e+01 3.104898e+01 -5.987008e-01 8.282220e+01 < Electronic dipole moment: 125 -2.958996e+01 1.185702e+01 -2.357983e-01 3.187805e+01 -7.521018e+01 3.013755e+01 -5.993396e-01 8.102594e+01 < Electronic dipole moment: 126 -2.949598e+01 1.178802e+01 -2.411919e-01 3.176521e+01 -7.497132e+01 2.996216e+01 -6.130487e-01 8.073912e+01 < Electronic dipole moment: 127 -2.947262e+01 1.189831e+01 -2.419574e-01 3.178464e+01 -7.491194e+01 3.024250e+01 -6.149944e-01 8.078852e+01 < Electronic dipole moment: 128 -2.971457e+01 1.230202e+01 -2.339628e-01 3.216131e+01 -7.552691e+01 3.126863e+01 -5.946742e-01 8.174592e+01 < Electronic dipole moment: 129 -2.898326e+01 1.167443e+01 -2.398789e-01 3.124707e+01 -7.366812e+01 2.967346e+01 -6.097116e-01 7.942215e+01 < Electronic dipole moment: 130 -2.968685e+01 1.223020e+01 -2.324714e-01 3.210827e+01 -7.545646e+01 3.108608e+01 -5.908835e-01 8.161109e+01 < Electronic dipole moment: 131 -2.907814e+01 1.208144e+01 -2.398139e-01 3.148900e+01 -7.390928e+01 3.070796e+01 -6.095463e-01 8.003706e+01 < Electronic dipole moment: 132 -2.892965e+01 1.190124e+01 -2.390133e-01 3.128293e+01 -7.353186e+01 3.024994e+01 -6.075113e-01 7.951329e+01 < Electronic dipole moment: 133 -2.942772e+01 1.147975e+01 -2.344282e-01 3.158845e+01 -7.479781e+01 2.917862e+01 -5.958572e-01 8.028984e+01 < Electronic dipole moment: 134 -2.888764e+01 1.114242e+01 -2.245520e-01 3.096287e+01 -7.342506e+01 2.832122e+01 -5.707544e-01 7.869979e+01 < Electronic dipole moment: 135 -2.976884e+01 1.196734e+01 -2.614198e-01 3.208535e+01 -7.566487e+01 3.041796e+01 -6.644631e-01 8.155285e+01 < Electronic dipole moment: 136 -3.005343e+01 1.206159e+01 -2.515527e-01 3.238447e+01 -7.638822e+01 3.065751e+01 -6.393832e-01 8.231314e+01 < Electronic dipole moment: 137 -2.966336e+01 1.183377e+01 -2.498899e-01 3.193768e+01 -7.539674e+01 3.007845e+01 -6.351570e-01 8.117749e+01 < Electronic dipole moment: 138 -2.914992e+01 1.164085e+01 -2.487942e-01 3.138932e+01 -7.409172e+01 2.958810e+01 -6.323718e-01 7.978370e+01 < Electronic dipole moment: 139 -3.010368e+01 1.207149e+01 -2.480300e-01 3.243477e+01 -7.651594e+01 3.068266e+01 -6.304295e-01 8.244097e+01 < Electronic dipole moment: 140 -3.011473e+01 1.220976e+01 -2.474864e-01 3.249671e+01 -7.654402e+01 3.103413e+01 -6.290479e-01 8.259842e+01 < Electronic dipole moment: 141 -2.947471e+01 1.185181e+01 -2.464907e-01 3.176924e+01 -7.491725e+01 3.012431e+01 -6.265170e-01 8.074937e+01 < Electronic dipole moment: 142 -2.956209e+01 1.221523e+01 -2.443678e-01 3.198732e+01 -7.513935e+01 3.104804e+01 -6.211212e-01 8.130368e+01 < Electronic dipole moment: 143 -2.969242e+01 1.239314e+01 -2.447655e-01 3.217592e+01 -7.547062e+01 3.150021e+01 -6.221319e-01 8.178304e+01 > Electronic dipole moment: 0 -2.720385e+01 1.041695e+01 -2.025366e-01 2.913080e+01 -6.914531e+01 2.647725e+01 -5.147967e-01 7.404312e+01 > Electronic dipole moment: 1 -2.720487e+01 9.520950e+00 -2.195773e-01 2.882363e+01 -6.914790e+01 2.419985e+01 -5.581100e-01 7.326238e+01 > Electronic dipole moment: 2 -2.736975e+01 1.026748e+01 -2.017987e-01 2.923295e+01 -6.956698e+01 2.609734e+01 -5.129212e-01 7.430275e+01 > Electronic dipole moment: 3 -2.736093e+01 9.062964e+00 -1.869692e-01 2.882348e+01 -6.954456e+01 2.303576e+01 -4.752284e-01 7.326198e+01 > Electronic dipole moment: 4 -2.706010e+01 9.735399e+00 -1.992868e-01 2.875877e+01 -6.877993e+01 2.474492e+01 -5.065365e-01 7.309752e+01 > Electronic dipole moment: 5 -2.772483e+01 1.123368e+01 -2.216511e-01 2.991506e+01 -7.046951e+01 2.855316e+01 -5.633810e-01 7.603652e+01 > Electronic dipole moment: 6 -2.733390e+01 9.784534e+00 -1.757095e-01 2.903291e+01 -6.947585e+01 2.486981e+01 -4.466091e-01 7.379431e+01 > Electronic dipole moment: 7 -2.700396e+01 9.307994e+00 -1.744705e-01 2.856367e+01 -6.863724e+01 2.365857e+01 -4.434599e-01 7.260162e+01 > Electronic dipole moment: 8 -2.582792e+01 9.966070e+00 -1.497168e-01 2.768441e+01 -6.564804e+01 2.533123e+01 -3.805422e-01 7.036676e+01 > Electronic dipole moment: 9 -2.754512e+01 1.079515e+01 -2.068570e-01 2.958567e+01 -7.001273e+01 2.743854e+01 -5.257781e-01 7.519928e+01 > Electronic dipole moment: 10 -2.762014e+01 1.078563e+01 -2.028948e-01 2.965203e+01 -7.020341e+01 2.741433e+01 -5.157073e-01 7.536797e+01 > Electronic dipole moment: 11 -2.786612e+01 1.018344e+01 -2.239017e-01 2.966940e+01 -7.082863e+01 2.588373e+01 -5.691015e-01 7.541211e+01 > Electronic dipole moment: 12 -2.589434e+01 9.402764e+00 -1.645951e-01 2.754915e+01 -6.581685e+01 2.389945e+01 -4.183590e-01 7.002297e+01 > Electronic dipole moment: 13 -2.696065e+01 9.739569e+00 -1.727129e-01 2.866646e+01 -6.852715e+01 2.475552e+01 -4.389925e-01 7.286288e+01 > Electronic dipole moment: 14 -2.651636e+01 1.005083e+01 -1.663183e-01 2.835778e+01 -6.739787e+01 2.554666e+01 -4.227389e-01 7.207831e+01 > Electronic dipole moment: 15 -2.687788e+01 9.876114e+00 -1.998159e-01 2.863561e+01 -6.831677e+01 2.510258e+01 -5.078814e-01 7.278447e+01 > Electronic dipole moment: 16 -2.733587e+01 9.974295e+00 -1.910675e-01 2.909936e+01 -6.948087e+01 2.535213e+01 -4.856451e-01 7.396322e+01 > Electronic dipole moment: 17 -2.708139e+01 9.706831e+00 -2.322976e-01 2.876939e+01 -6.883403e+01 2.467231e+01 -5.904416e-01 7.312452e+01 > Electronic dipole moment: 18 -2.747048e+01 1.010578e+01 -2.108669e-01 2.927112e+01 -6.982300e+01 2.568634e+01 -5.359704e-01 7.439977e+01 > Electronic dipole moment: 19 -2.727637e+01 9.709762e+00 -1.800817e-01 2.895362e+01 -6.932962e+01 2.467976e+01 -4.577221e-01 7.359277e+01 > Electronic dipole moment: 20 -2.787738e+01 1.084688e+01 -2.195813e-01 2.991407e+01 -7.085726e+01 2.757004e+01 -5.581201e-01 7.603400e+01 > Electronic dipole moment: 21 -2.737070e+01 1.039210e+01 -1.787130e-01 2.927769e+01 -6.956939e+01 2.641410e+01 -4.542433e-01 7.441647e+01 > Electronic dipole moment: 22 -2.733711e+01 1.009127e+01 -2.092992e-01 2.914095e+01 -6.948402e+01 2.564944e+01 -5.319855e-01 7.406892e+01 > Electronic dipole moment: 23 -2.783448e+01 9.840634e+00 -2.054036e-01 2.952352e+01 -7.074819e+01 2.501240e+01 -5.220840e-01 7.504132e+01 > Electronic dipole moment: 24 -2.725400e+01 1.027491e+01 -2.030148e-01 2.912723e+01 -6.927277e+01 2.611622e+01 -5.160123e-01 7.403405e+01 > Electronic dipole moment: 25 -2.739665e+01 1.046246e+01 -1.834456e-01 2.932700e+01 -6.963536e+01 2.659292e+01 -4.662722e-01 7.454183e+01 > Electronic dipole moment: 26 -2.663830e+01 1.067882e+01 -1.798015e-01 2.869962e+01 -6.770781e+01 2.714285e+01 -4.570100e-01 7.294718e+01 > Electronic dipole moment: 27 -2.720297e+01 9.614020e+00 -2.041905e-01 2.885260e+01 -6.914307e+01 2.443641e+01 -5.190006e-01 7.333601e+01 > Electronic dipole moment: 28 -2.701699e+01 9.733164e+00 -1.850192e-01 2.871736e+01 -6.867035e+01 2.473924e+01 -4.702719e-01 7.299225e+01 > Electronic dipole moment: 29 -2.694261e+01 9.813397e+00 -2.231517e-01 2.867502e+01 -6.848129e+01 2.494317e+01 -5.671952e-01 7.288464e+01 > Electronic dipole moment: 30 -2.747118e+01 1.046385e+01 -2.205899e-01 2.939739e+01 -6.982480e+01 2.659646e+01 -5.606836e-01 7.472074e+01 > Electronic dipole moment: 31 -2.767831e+01 1.078567e+01 -2.370888e-01 2.970649e+01 -7.035126e+01 2.741445e+01 -6.026198e-01 7.550639e+01 > Electronic dipole moment: 32 -2.714368e+01 9.699883e+00 -1.992798e-01 2.882546e+01 -6.899237e+01 2.465465e+01 -5.065188e-01 7.326702e+01 > Electronic dipole moment: 33 -2.662049e+01 1.060805e+01 -1.809194e-01 2.865683e+01 -6.766256e+01 2.696299e+01 -4.598514e-01 7.283842e+01 > Electronic dipole moment: 34 -2.698333e+01 1.044939e+01 -2.064913e-01 2.893670e+01 -6.858481e+01 2.655971e+01 -5.248486e-01 7.354978e+01 > Electronic dipole moment: 35 -2.762683e+01 1.065419e+01 -2.024755e-01 2.961071e+01 -7.022041e+01 2.708025e+01 -5.146415e-01 7.526294e+01 > Electronic dipole moment: 36 -2.762914e+01 1.059319e+01 -1.998237e-01 2.959097e+01 -7.022629e+01 2.692522e+01 -5.079014e-01 7.521275e+01 > Electronic dipole moment: 37 -2.744221e+01 1.131717e+01 -1.736686e-01 2.968474e+01 -6.975116e+01 2.876537e+01 -4.414217e-01 7.545109e+01 > Electronic dipole moment: 38 -2.772582e+01 1.032822e+01 -1.958374e-01 2.958770e+01 -7.047203e+01 2.625173e+01 -4.977692e-01 7.520444e+01 > Electronic dipole moment: 39 -2.714692e+01 1.099450e+01 -1.746909e-01 2.928932e+01 -6.900059e+01 2.794523e+01 -4.440201e-01 7.444605e+01 > Electronic dipole moment: 40 -2.780137e+01 1.110000e+01 -2.106758e-01 2.993611e+01 -7.066405e+01 2.821338e+01 -5.354846e-01 7.609001e+01 > Electronic dipole moment: 41 -2.746245e+01 1.035001e+01 -2.236025e-01 2.934891e+01 -6.980259e+01 2.630712e+01 -5.683410e-01 7.459751e+01 > Electronic dipole moment: 42 -2.699972e+01 1.046320e+01 -2.089544e-01 2.895699e+01 -6.862647e+01 2.659480e+01 -5.311093e-01 7.360134e+01 > Electronic dipole moment: 43 -2.748284e+01 1.057017e+01 -2.160810e-01 2.944625e+01 -6.985442e+01 2.686670e+01 -5.492231e-01 7.484491e+01 > Electronic dipole moment: 44 -2.757561e+01 1.055742e+01 -1.932577e-01 2.952814e+01 -7.009023e+01 2.683429e+01 -4.912122e-01 7.505305e+01 > Electronic dipole moment: 45 -2.685503e+01 1.061657e+01 -1.765276e-01 2.887794e+01 -6.825869e+01 2.698462e+01 -4.486884e-01 7.340041e+01 > Electronic dipole moment: 46 -2.766589e+01 1.047579e+01 -2.188769e-01 2.958363e+01 -7.031968e+01 2.662681e+01 -5.563296e-01 7.519411e+01 > Electronic dipole moment: 47 -2.737482e+01 1.059448e+01 -2.210318e-01 2.935426e+01 -6.957987e+01 2.692848e+01 -5.618069e-01 7.461111e+01 > Electronic dipole moment: 48 -2.781704e+01 1.132320e+01 -1.893318e-01 3.003395e+01 -7.070388e+01 2.878070e+01 -4.812334e-01 7.633871e+01 > Electronic dipole moment: 49 -2.802265e+01 1.063362e+01 -1.999972e-01 2.997304e+01 -7.122649e+01 2.702796e+01 -5.083424e-01 7.618387e+01 > Electronic dipole moment: 50 -2.671742e+01 1.048163e+01 -1.750638e-01 2.870045e+01 -6.790893e+01 2.664165e+01 -4.449678e-01 7.294928e+01 > Electronic dipole moment: 51 -2.735212e+01 1.060865e+01 -1.987770e-01 2.933805e+01 -6.952216e+01 2.696451e+01 -5.052409e-01 7.456990e+01 > Electronic dipole moment: 52 -2.757088e+01 1.065374e+01 -1.978569e-01 2.955833e+01 -7.007819e+01 2.707911e+01 -5.029022e-01 7.512978e+01 > Electronic dipole moment: 53 -2.751102e+01 1.062731e+01 -2.055277e-01 2.949302e+01 -6.992605e+01 2.701194e+01 -5.223995e-01 7.496379e+01 > Electronic dipole moment: 54 -2.791512e+01 1.032861e+01 -2.103805e-01 2.976539e+01 -7.095317e+01 2.625272e+01 -5.347339e-01 7.565609e+01 > Electronic dipole moment: 55 -2.719161e+01 1.018959e+01 -2.061570e-01 2.903883e+01 -6.911419e+01 2.589937e+01 -5.239989e-01 7.380937e+01 > Electronic dipole moment: 56 -2.765679e+01 1.058990e+01 -2.125807e-01 2.961570e+01 -7.029658e+01 2.691684e+01 -5.403263e-01 7.527561e+01 > Electronic dipole moment: 57 -2.750530e+01 1.052047e+01 -1.905015e-01 2.944924e+01 -6.991150e+01 2.674037e+01 -4.842065e-01 7.485252e+01 > Electronic dipole moment: 58 -2.767921e+01 1.055119e+01 -2.461154e-01 2.962308e+01 -7.035356e+01 2.681846e+01 -6.255630e-01 7.529438e+01 > Electronic dipole moment: 59 -2.787997e+01 1.081765e+01 -1.741432e-01 2.990560e+01 -7.086384e+01 2.749574e+01 -4.426278e-01 7.601247e+01 > Electronic dipole moment: 60 -2.720474e+01 1.003021e+01 -1.964792e-01 2.899554e+01 -6.914756e+01 2.549425e+01 -4.994005e-01 7.369933e+01 > Electronic dipole moment: 61 -2.715152e+01 1.029642e+01 -1.988179e-01 2.903896e+01 -6.901230e+01 2.617089e+01 -5.053449e-01 7.380968e+01 > Electronic dipole moment: 62 -2.781537e+01 1.040479e+01 -2.475135e-01 2.969875e+01 -7.069963e+01 2.644635e+01 -6.291167e-01 7.548670e+01 > Electronic dipole moment: 63 -2.867559e+01 1.034602e+01 -2.114793e-01 3.048565e+01 -7.288611e+01 2.629696e+01 -5.375268e-01 7.748680e+01 > Electronic dipole moment: 64 -2.757651e+01 1.066600e+01 -1.884422e-01 2.956793e+01 -7.009250e+01 2.711028e+01 -4.789724e-01 7.515421e+01 > Electronic dipole moment: 65 -2.777023e+01 1.048107e+01 -2.037707e-01 2.968299e+01 -7.058489e+01 2.664023e+01 -5.179335e-01 7.544665e+01 > Electronic dipole moment: 66 -2.803107e+01 1.102193e+01 -1.936070e-01 3.012078e+01 -7.124789e+01 2.801496e+01 -4.920999e-01 7.655941e+01 > Electronic dipole moment: 67 -2.819695e+01 1.113933e+01 -1.904684e-01 3.031813e+01 -7.166951e+01 2.831336e+01 -4.841225e-01 7.706101e+01 > Electronic dipole moment: 68 -2.778794e+01 1.065592e+01 -1.913907e-01 2.976163e+01 -7.062990e+01 2.708465e+01 -4.864666e-01 7.564653e+01 > Electronic dipole moment: 69 -2.782348e+01 1.103807e+01 -1.943738e-01 2.993364e+01 -7.072025e+01 2.805599e+01 -4.940491e-01 7.608375e+01 > Electronic dipole moment: 70 -2.729688e+01 1.044621e+01 -1.918079e-01 2.922806e+01 -6.938175e+01 2.655162e+01 -4.875272e-01 7.429033e+01 > Electronic dipole moment: 71 -2.726008e+01 1.036922e+01 -1.946281e-01 2.916625e+01 -6.928821e+01 2.635592e+01 -4.946955e-01 7.413323e+01 > Electronic dipole moment: 72 -2.776959e+01 1.052763e+01 -2.065737e-01 2.969889e+01 -7.058328e+01 2.675858e+01 -5.250580e-01 7.548706e+01 > Electronic dipole moment: 73 -2.808225e+01 1.005268e+01 -2.142527e-01 2.982809e+01 -7.137798e+01 2.555138e+01 -5.445763e-01 7.581547e+01 > Electronic dipole moment: 74 -2.753277e+01 1.116407e+01 -2.022542e-01 2.971078e+01 -6.998133e+01 2.837623e+01 -5.140791e-01 7.551729e+01 > Electronic dipole moment: 75 -2.748708e+01 1.060516e+01 -2.355823e-01 2.946293e+01 -6.986520e+01 2.695562e+01 -5.987905e-01 7.488731e+01 > Electronic dipole moment: 76 -2.716630e+01 1.068447e+01 -1.974916e-01 2.919255e+01 -6.904986e+01 2.715723e+01 -5.019736e-01 7.420007e+01 > Electronic dipole moment: 77 -2.733194e+01 1.014802e+01 -1.955353e-01 2.915571e+01 -6.947087e+01 2.579369e+01 -4.970012e-01 7.410643e+01 > Electronic dipole moment: 78 -2.657678e+01 1.072710e+01 -1.807160e-01 2.866058e+01 -6.755146e+01 2.726559e+01 -4.593343e-01 7.284794e+01 > Electronic dipole moment: 79 -2.763167e+01 1.091274e+01 -2.074657e-01 2.970926e+01 -7.023271e+01 2.773742e+01 -5.273253e-01 7.551342e+01 > Electronic dipole moment: 80 -2.731212e+01 1.081889e+01 -1.829006e-01 2.937743e+01 -6.942049e+01 2.749889e+01 -4.648870e-01 7.467000e+01 > Electronic dipole moment: 81 -2.717589e+01 1.067580e+01 -2.601133e-01 2.919879e+01 -6.907424e+01 2.713519e+01 -6.611421e-01 7.421595e+01 > Electronic dipole moment: 82 -2.787978e+01 1.168808e+01 -1.813435e-01 3.023121e+01 -7.086335e+01 2.970815e+01 -4.609292e-01 7.684010e+01 > Electronic dipole moment: 83 -2.863258e+01 1.126912e+01 -2.223206e-01 3.077121e+01 -7.277678e+01 2.864324e+01 -5.650826e-01 7.821262e+01 > Electronic dipole moment: 84 -2.764087e+01 1.097354e+01 -2.108052e-01 2.974022e+01 -7.025610e+01 2.789195e+01 -5.358134e-01 7.559211e+01 > Electronic dipole moment: 85 -2.777569e+01 1.122532e+01 -2.074288e-01 2.995897e+01 -7.059878e+01 2.853191e+01 -5.272316e-01 7.614812e+01 > Electronic dipole moment: 86 -2.765732e+01 1.105005e+01 -2.124071e-01 2.978382e+01 -7.029792e+01 2.808642e+01 -5.398851e-01 7.570294e+01 > Electronic dipole moment: 87 -2.772333e+01 1.100124e+01 -1.974354e-01 2.982698e+01 -7.046568e+01 2.796236e+01 -5.018308e-01 7.581265e+01 > Electronic dipole moment: 88 -2.735912e+01 1.083926e+01 -2.567012e-01 2.942918e+01 -6.953995e+01 2.755067e+01 -6.524695e-01 7.480154e+01 > Electronic dipole moment: 89 -2.779474e+01 1.126550e+01 -1.933514e-01 2.999161e+01 -7.064721e+01 2.863404e+01 -4.914503e-01 7.623108e+01 > Electronic dipole moment: 90 -2.825570e+01 1.118971e+01 -2.068873e-01 3.039139e+01 -7.181883e+01 2.844140e+01 -5.258552e-01 7.724723e+01 > Electronic dipole moment: 91 -2.801745e+01 1.098303e+01 -2.117954e-01 3.009401e+01 -7.121327e+01 2.791609e+01 -5.383304e-01 7.649136e+01 > Electronic dipole moment: 92 -2.837469e+01 1.096433e+01 -2.175172e-01 3.042017e+01 -7.212128e+01 2.786856e+01 -5.528738e-01 7.732039e+01 > Electronic dipole moment: 93 -2.881244e+01 1.064385e+01 -2.233705e-01 3.071641e+01 -7.323393e+01 2.705398e+01 -5.677512e-01 7.807335e+01 > Electronic dipole moment: 94 -2.828046e+01 1.103456e+01 -2.165129e-01 3.035775e+01 -7.188177e+01 2.804706e+01 -5.503211e-01 7.716171e+01 > Electronic dipole moment: 95 -2.789183e+01 1.115607e+01 -2.100421e-01 3.004090e+01 -7.089397e+01 2.835590e+01 -5.338738e-01 7.635638e+01 > Electronic dipole moment: 96 -2.796057e+01 1.101392e+01 -2.100767e-01 3.005235e+01 -7.106869e+01 2.799460e+01 -5.339619e-01 7.638548e+01 > Electronic dipole moment: 97 -2.808916e+01 1.089370e+01 -2.098663e-01 3.012835e+01 -7.139553e+01 2.768904e+01 -5.334270e-01 7.657865e+01 > Electronic dipole moment: 98 -2.913136e+01 1.033781e+01 -2.105670e-01 3.091198e+01 -7.404453e+01 2.627611e+01 -5.352081e-01 7.857044e+01 > Electronic dipole moment: 99 -2.860729e+01 1.022666e+01 -2.170694e-01 3.038106e+01 -7.271248e+01 2.599359e+01 -5.517354e-01 7.722096e+01 > Electronic dipole moment: 100 -2.939011e+01 1.104038e+01 -2.265144e-01 3.139618e+01 -7.470223e+01 2.806185e+01 -5.757422e-01 7.980114e+01 > Electronic dipole moment: 101 -2.879323e+01 9.932815e+00 -2.155278e-01 3.045911e+01 -7.318511e+01 2.524670e+01 -5.478171e-01 7.741935e+01 > Electronic dipole moment: 102 -2.825450e+01 1.085620e+01 -2.165306e-01 3.026913e+01 -7.181578e+01 2.759371e+01 -5.503661e-01 7.693648e+01 > Electronic dipole moment: 103 -2.882702e+01 1.081682e+01 -2.181094e-01 3.079039e+01 -7.327099e+01 2.749363e+01 -5.543790e-01 7.826139e+01 > Electronic dipole moment: 104 -2.833286e+01 1.126875e+01 -2.103575e-01 3.049229e+01 -7.201496e+01 2.864232e+01 -5.346755e-01 7.750369e+01 > Electronic dipole moment: 105 -2.806883e+01 1.084015e+01 -2.144356e-01 3.009010e+01 -7.134386e+01 2.755293e+01 -5.450411e-01 7.648141e+01 > Electronic dipole moment: 106 -2.822005e+01 1.142583e+01 -1.957960e-01 3.044600e+01 -7.172823e+01 2.904156e+01 -4.976638e-01 7.738604e+01 > Electronic dipole moment: 107 -2.849178e+01 1.115451e+01 -2.098123e-01 3.059818e+01 -7.241890e+01 2.835194e+01 -5.332897e-01 7.777284e+01 > Electronic dipole moment: 108 -2.883771e+01 1.087536e+01 -2.235550e-01 3.082105e+01 -7.329816e+01 2.764241e+01 -5.682202e-01 7.833930e+01 > Electronic dipole moment: 109 -2.785288e+01 1.150399e+01 -2.131406e-01 3.013586e+01 -7.079498e+01 2.924022e+01 -5.417494e-01 7.659773e+01 > Electronic dipole moment: 110 -2.836948e+01 1.102093e+01 -2.158559e-01 3.043575e+01 -7.210803e+01 2.801242e+01 -5.486511e-01 7.735997e+01 > Electronic dipole moment: 111 -2.842082e+01 1.105828e+01 -2.165423e-01 3.049714e+01 -7.223853e+01 2.810736e+01 -5.503958e-01 7.751601e+01 > Electronic dipole moment: 112 -2.777836e+01 1.086676e+01 -2.020038e-01 2.982892e+01 -7.060556e+01 2.762054e+01 -5.134425e-01 7.581756e+01 > Electronic dipole moment: 113 -2.883438e+01 1.119696e+01 -2.228844e-01 3.093288e+01 -7.328969e+01 2.845984e+01 -5.665159e-01 7.862354e+01 > Electronic dipole moment: 114 -2.799712e+01 1.130085e+01 -2.121840e-01 3.019260e+01 -7.116161e+01 2.872390e+01 -5.393180e-01 7.674196e+01 > Electronic dipole moment: 115 -2.815380e+01 1.142809e+01 -2.109788e-01 3.038556e+01 -7.155984e+01 2.904731e+01 -5.362546e-01 7.723240e+01 > Electronic dipole moment: 116 -2.898814e+01 1.102999e+01 -2.237520e-01 3.101649e+01 -7.368051e+01 2.803544e+01 -5.687209e-01 7.883607e+01 > Electronic dipole moment: 117 -2.920057e+01 1.096412e+01 -2.244504e-01 3.119192e+01 -7.422047e+01 2.786802e+01 -5.704963e-01 7.928197e+01 > Electronic dipole moment: 118 -2.898758e+01 1.123953e+01 -2.215706e-01 3.109109e+01 -7.367910e+01 2.856804e+01 -5.631764e-01 7.902569e+01 > Electronic dipole moment: 119 -2.859241e+01 1.188114e+01 -2.165780e-01 3.096344e+01 -7.267468e+01 3.019885e+01 -5.504864e-01 7.870123e+01 > Electronic dipole moment: 120 -2.794606e+01 1.144940e+01 -2.034829e-01 3.020120e+01 -7.103181e+01 2.910148e+01 -5.172021e-01 7.676380e+01 > Electronic dipole moment: 121 -2.967624e+01 1.114952e+01 -2.259248e-01 3.170240e+01 -7.542949e+01 2.833925e+01 -5.742436e-01 8.057947e+01 > Electronic dipole moment: 122 -2.847498e+01 1.165075e+01 -2.162834e-01 3.076705e+01 -7.237620e+01 2.961327e+01 -5.497378e-01 7.820206e+01 > Electronic dipole moment: 123 -2.946023e+01 1.095862e+01 -2.209153e-01 3.143318e+01 -7.488044e+01 2.785404e+01 -5.615107e-01 7.989520e+01 > Electronic dipole moment: 124 -2.870738e+01 1.141871e+01 -2.174437e-01 3.089576e+01 -7.296690e+01 2.902348e+01 -5.526869e-01 7.852921e+01 > Electronic dipole moment: 125 -2.925131e+01 1.067785e+01 -2.272715e-01 3.114012e+01 -7.434942e+01 2.714038e+01 -5.776666e-01 7.915030e+01 > Electronic dipole moment: 126 -2.880664e+01 1.204918e+01 -2.143622e-01 3.122581e+01 -7.321919e+01 3.062597e+01 -5.448544e-01 7.936811e+01 > Electronic dipole moment: 127 -2.896807e+01 1.159779e+01 -2.157944e-01 3.120424e+01 -7.362950e+01 2.947865e+01 -5.484946e-01 7.931328e+01 > Electronic dipole moment: 128 -2.900926e+01 1.151370e+01 -2.183981e-01 3.121138e+01 -7.373419e+01 2.926492e+01 -5.551128e-01 7.933142e+01 > Electronic dipole moment: 129 -2.831441e+01 1.164081e+01 -2.145499e-01 3.061471e+01 -7.196807e+01 2.958799e+01 -5.453316e-01 7.781484e+01 > Electronic dipole moment: 130 -2.922138e+01 1.114900e+01 -2.195359e-01 3.127678e+01 -7.427334e+01 2.833794e+01 -5.580046e-01 7.949767e+01 > Electronic dipole moment: 131 -2.834274e+01 1.202886e+01 -2.112725e-01 3.079040e+01 -7.204008e+01 3.057431e+01 -5.370013e-01 7.826142e+01 > Electronic dipole moment: 132 -2.863821e+01 9.933040e+00 -1.813641e-01 3.031246e+01 -7.279108e+01 2.524727e+01 -4.609815e-01 7.704660e+01 > Electronic dipole moment: 133 -2.845790e+01 1.006572e+01 -1.998807e-01 3.018627e+01 -7.233277e+01 2.558453e+01 -5.080461e-01 7.672585e+01 > Electronic dipole moment: 134 -2.826676e+01 1.051968e+01 -1.962681e-01 3.016143e+01 -7.184696e+01 2.673836e+01 -4.988640e-01 7.666273e+01 > Electronic dipole moment: 135 -2.827411e+01 1.044881e+01 -1.956665e-01 3.014367e+01 -7.186563e+01 2.655823e+01 -4.973346e-01 7.661759e+01 > Electronic dipole moment: 136 -2.896814e+01 1.091508e+01 -2.003266e-01 3.095694e+01 -7.362969e+01 2.774337e+01 -5.091796e-01 7.868472e+01 > Electronic dipole moment: 137 -2.859742e+01 1.044799e+01 -1.999486e-01 3.044688e+01 -7.268739e+01 2.655615e+01 -5.082188e-01 7.738827e+01 > Electronic dipole moment: 138 -2.915137e+01 9.897275e+00 -2.026401e-01 3.078635e+01 -7.409541e+01 2.515637e+01 -5.150598e-01 7.825112e+01 > Electronic dipole moment: 139 -2.920336e+01 1.052005e+01 -1.969615e-01 3.104104e+01 -7.422754e+01 2.673930e+01 -5.006264e-01 7.889847e+01 > Electronic dipole moment: 140 -2.919026e+01 1.037663e+01 -1.950289e-01 3.098038e+01 -7.419427e+01 2.637478e+01 -4.957142e-01 7.874429e+01 > Electronic dipole moment: 141 -2.872503e+01 1.015379e+01 -1.990690e-01 3.046746e+01 -7.301175e+01 2.580837e+01 -5.059830e-01 7.744058e+01 > Electronic dipole moment: 142 -2.875081e+01 1.079800e+01 -1.973521e-01 3.071229e+01 -7.307728e+01 2.744580e+01 -5.016190e-01 7.806287e+01 > Electronic dipole moment: 143 -2.874478e+01 1.067493e+01 -1.921525e-01 3.066355e+01 -7.306196e+01 2.713297e+01 -4.884030e-01 7.793899e+01 < Transition dipole moment: 0 -> 1 -4.390327e-01 -1.110962e+00 8.051996e-03 1.194592e+00 -1.115910e+00 -2.823783e+00 2.046614e-02 3.036351e+00 < Transition dipole moment: 0 -> 2 -1.847626e-01 -7.917816e-02 -3.884132e-03 2.010510e-01 -4.696199e-01 -2.012508e-01 -9.872481e-03 5.110207e-01 < Transition dipole moment: 0 -> 3 -5.894386e-02 4.507354e-02 1.557564e-02 7.581954e-02 -1.498204e-01 1.145655e-01 3.958933e-02 1.927141e-01 < Transition dipole moment: 0 -> 4 1.121031e-01 -4.670680e-02 6.515594e-04 1.214457e-01 2.849377e-01 -1.187169e-01 1.656099e-03 3.086842e-01 < Transition dipole moment: 0 -> 5 -1.488280e+00 4.637667e-01 -1.842741e-03 1.558865e+00 -3.782832e+00 1.178778e+00 -4.683782e-03 3.962241e+00 < Transition dipole moment: 0 -> 6 3.350323e-02 9.219506e-02 3.361347e-03 9.815139e-02 8.515673e-02 2.343365e-01 8.543694e-03 2.494760e-01 < Transition dipole moment: 0 -> 7 2.316835e-01 5.368914e-01 -6.322453e-03 5.847817e-01 5.888809e-01 1.364642e+00 -1.607008e-02 1.486367e+00 < Transition dipole moment: 0 -> 8 3.329667e-02 -4.226323e-02 1.314315e-01 1.420179e-01 8.463171e-02 -1.074224e-01 3.340655e-01 3.609735e-01 < Transition dipole moment: 0 -> 9 1.625259e-02 -1.364170e-01 5.061204e-02 1.464081e-01 4.130996e-02 -3.467375e-01 1.286430e-01 3.721323e-01 < Transition dipole moment: 0 -> 10 7.783510e-03 3.725520e-02 2.620195e-02 4.620687e-02 1.978371e-02 9.469329e-02 6.659873e-02 1.174462e-01 < Transition dipole moment: 0 -> 11 9.997143e-03 1.419670e-02 -1.852770e-05 1.736345e-02 2.541021e-02 3.608441e-02 -4.709274e-05 4.413350e-02 < Transition dipole moment: 0 -> 12 5.068552e-02 -3.440484e-02 1.314008e-03 6.127350e-02 1.288298e-01 -8.744841e-02 3.339875e-03 1.557417e-01 < Transition dipole moment: 0 -> 13 3.955004e-02 4.787036e-03 1.290808e-01 1.350888e-01 1.005262e-01 1.216743e-02 3.280908e-01 3.433615e-01 < Transition dipole moment: 0 -> 14 5.898056e-02 -5.830725e-02 2.688306e-05 8.293638e-02 1.499137e-01 -1.482023e-01 6.832994e-05 2.108033e-01 < Transition dipole moment: 0 -> 15 1.677198e-01 -8.509899e-02 -1.117729e-03 1.880772e-01 4.263014e-01 -2.163001e-01 -2.840985e-03 4.780446e-01 < Transition dipole moment: 0 -> 16 -7.504541e-01 3.978022e-01 3.795934e-03 8.493776e-01 -1.907464e+00 1.011112e+00 9.648305e-03 2.158903e+00 < Transition dipole moment: 0 -> 17 2.616639e-02 -1.754292e-02 -1.876103e-04 3.150348e-02 6.650833e-02 -4.458967e-02 -4.768579e-04 8.007386e-02 < Transition dipole moment: 0 -> 18 1.302608e-02 -1.990333e-03 2.462012e-02 2.792473e-02 3.310899e-02 -5.058922e-03 6.257812e-02 7.097760e-02 < Transition dipole moment: 0 -> 19 -7.132744e-03 3.685279e-02 3.435273e-05 3.753672e-02 -1.812963e-02 9.367048e-02 8.731595e-05 9.540885e-02 < Transition dipole moment: 0 -> 20 -2.759875e-02 2.006096e-02 2.304991e-01 2.330106e-01 -7.014903e-02 5.098989e-02 5.858703e-01 5.922541e-01 < Transition dipole moment: 0 -> 21 -6.245775e-03 -1.495687e-03 1.618569e-02 1.741330e-02 -1.587518e-02 -3.801657e-03 4.113992e-02 4.426022e-02 < Transition dipole moment: 0 -> 22 -1.640704e-01 -5.828930e-01 -6.492647e-04 6.055442e-01 -4.170255e-01 -1.481567e+00 -1.650267e-03 1.539140e+00 < Transition dipole moment: 0 -> 23 -3.101940e-01 -2.695392e-01 4.791599e-04 4.109403e-01 -7.884346e-01 -6.851005e-01 1.217903e-03 1.044506e+00 < Transition dipole moment: 0 -> 24 -7.071697e-01 2.945913e-01 -1.035926e-02 7.661464e-01 -1.797447e+00 7.487764e-01 -2.633062e-02 1.947350e+00 < Transition dipole moment: 0 -> 25 -1.525947e-02 -7.486913e-03 2.880811e-02 3.344865e-02 -3.878570e-02 -1.902984e-02 7.322292e-02 8.501801e-02 < Transition dipole moment: 0 -> 26 1.364359e-03 -8.803123e-02 2.412729e-05 8.804181e-02 3.467856e-03 -2.237531e-01 6.132546e-05 2.237800e-01 < Transition dipole moment: 0 -> 27 6.482512e-02 -6.827754e-02 -1.609702e-03 9.416321e-02 1.647691e-01 -1.735442e-01 -4.091455e-03 2.393391e-01 < Transition dipole moment: 0 -> 28 8.254371e-03 4.783853e-02 8.805814e-03 4.933763e-02 2.098052e-02 1.215934e-01 2.238215e-02 1.254038e-01 < Transition dipole moment: 0 -> 29 1.389600e-01 3.169844e-01 -2.215550e-01 4.109448e-01 3.532013e-01 8.056941e-01 -5.631367e-01 1.044518e+00 < Transition dipole moment: 0 -> 30 2.870780e-01 7.292749e-01 1.092480e-01 7.913222e-01 7.296796e-01 1.853632e+00 2.776807e-01 2.011341e+00 < Transition dipole moment: 0 -> 31 5.561413e-02 -4.417401e-02 2.924065e-02 7.680684e-02 1.413571e-01 -1.122792e-01 7.432234e-02 1.952236e-01 < Transition dipole moment: 0 -> 32 -1.098318e+00 5.245895e-01 3.216950e-03 1.217172e+00 -2.791646e+00 1.333374e+00 8.176672e-03 3.093742e+00 < Transition dipole moment: 0 -> 33 2.587917e-01 -1.018752e-01 6.936152e-04 2.781226e-01 6.577831e-01 -2.589410e-01 1.762994e-03 7.069174e-01 < Transition dipole moment: 0 -> 34 -9.998893e-02 -2.637267e-01 9.756272e-03 2.822140e-01 -2.541466e-01 -6.703265e-01 2.479798e-02 7.173165e-01 < Transition dipole moment: 0 -> 35 -5.578548e-02 4.710682e-02 -6.867287e-04 7.301742e-02 -1.417926e-01 1.197336e-01 -1.745491e-03 1.855918e-01 < Transition dipole moment: 0 -> 36 9.681237e-02 2.339063e-01 -1.204247e-02 2.534360e-01 2.460726e-01 5.945307e-01 -3.060892e-02 6.441703e-01 < Transition dipole moment: 0 -> 37 2.056277e-02 2.317612e-01 5.312698e-04 2.326722e-01 5.226535e-02 5.890783e-01 1.350353e-03 5.913939e-01 < Transition dipole moment: 0 -> 38 4.440388e-01 1.089859e+00 3.108086e-03 1.176849e+00 1.128634e+00 2.770147e+00 7.899967e-03 2.991253e+00 < Transition dipole moment: 0 -> 39 6.471164e-01 -1.853307e-01 1.345480e-02 6.732668e-01 1.644806e+00 -4.710636e-01 3.419869e-02 1.711274e+00 < Transition dipole moment: 0 -> 40 2.876442e-01 -1.312651e-01 -3.175038e-03 3.161958e-01 7.311188e-01 -3.336427e-01 -8.070144e-03 8.036898e-01 < Transition dipole moment: 0 -> 41 -2.747080e-01 1.059762e-01 1.962583e-03 2.944475e-01 -6.982383e-01 2.693647e-01 4.988390e-03 7.484110e-01 < Transition dipole moment: 0 -> 42 5.202721e-03 1.798673e-02 -2.121886e-02 2.829896e-02 1.322400e-02 4.571772e-02 -5.393297e-02 7.192879e-02 < Transition dipole moment: 0 -> 43 6.635615e-01 3.930531e-02 -5.421298e-03 6.647467e-01 1.686605e+00 9.990416e-02 -1.377957e-02 1.689618e+00 < Transition dipole moment: 0 -> 44 -2.036008e-01 -5.606420e-01 7.856920e-03 5.965186e-01 -5.175017e-01 -1.425010e+00 1.997030e-02 1.516199e+00 < Transition dipole moment: 0 -> 45 2.907854e-02 -9.526527e-03 -2.405384e-04 3.060023e-02 7.391028e-02 -2.421402e-02 -6.113877e-04 7.777803e-02 < Transition dipole moment: 0 -> 46 -1.756428e-01 2.353071e-01 -1.533702e-03 2.936362e-01 -4.464397e-01 5.980911e-01 -3.898283e-03 7.463488e-01 < Transition dipole moment: 0 -> 47 1.401172e-01 4.181391e-01 -2.860990e-02 4.419182e-01 3.561425e-01 1.062804e+00 -7.271914e-02 1.123244e+00 < Transition dipole moment: 0 -> 48 1.639447e-03 -3.066075e-01 3.340109e-04 3.066120e-01 4.167060e-03 -7.793186e-01 8.489713e-04 7.793302e-01 < Transition dipole moment: 0 -> 49 2.849520e-01 6.230545e-01 1.273379e-02 6.852421e-01 7.242758e-01 1.583647e+00 3.236607e-02 1.741712e+00 < Transition dipole moment: 0 -> 50 5.697372e-03 -1.859820e-02 -3.651450e-01 3.656627e-01 1.448128e-02 -4.727192e-02 -9.281063e-01 9.294222e-01 < Transition dipole moment: 0 -> 51 6.125777e-01 -2.548494e-01 9.723587e-03 6.635467e-01 1.557018e+00 -6.477628e-01 2.471490e-02 1.686568e+00 < Transition dipole moment: 0 -> 52 -1.105938e-01 -2.772580e-01 -8.437127e-04 2.985025e-01 -2.811015e-01 -7.047198e-01 -2.144504e-03 7.587178e-01 < Transition dipole moment: 0 -> 53 3.383361e-02 9.558109e-02 -4.799199e-03 1.015061e-01 8.599646e-02 2.429429e-01 -1.219835e-02 2.580028e-01 < Transition dipole moment: 0 -> 54 -2.976175e-03 1.543333e-02 5.514987e-02 5.734591e-02 -7.564683e-03 3.922761e-02 1.401770e-01 1.457588e-01 < Transition dipole moment: 0 -> 55 -4.604448e-02 -1.634313e-01 -1.791134e-03 1.698031e-01 -1.170334e-01 -4.154011e-01 -4.552611e-03 4.315966e-01 < Transition dipole moment: 0 -> 56 -3.471409e-01 -8.646423e-01 -4.747264e-03 9.317380e-01 -8.823443e-01 -2.197702e+00 -1.206634e-02 2.368242e+00 < Transition dipole moment: 0 -> 57 -3.558825e-02 -1.841313e-02 -7.820566e-03 4.082558e-02 -9.045632e-02 -4.680152e-02 -1.987790e-02 1.037683e-01 < Transition dipole moment: 0 -> 58 4.606644e-01 -4.055309e-01 8.315851e-04 6.137326e-01 1.170892e+00 -1.030757e+00 2.113679e-03 1.559953e+00 < Transition dipole moment: 0 -> 59 9.657676e-03 -1.131867e-02 3.040247e-04 1.488205e-02 2.454737e-02 -2.876919e-02 7.727538e-04 3.782640e-02 < Transition dipole moment: 0 -> 60 5.408323e-03 -1.840403e-02 -7.467512e-04 1.919677e-02 1.374659e-02 -4.677838e-02 -1.898053e-03 4.879332e-02 < Transition dipole moment: 0 -> 61 8.751194e-03 -6.085994e-03 -6.336383e-04 1.067821e-02 2.224332e-02 -1.546906e-02 -1.610548e-03 2.714131e-02 < Transition dipole moment: 0 -> 62 3.221184e-02 7.970263e-02 -7.974041e-05 8.596580e-02 8.187435e-02 2.025839e-01 -2.026799e-04 2.185033e-01 < Transition dipole moment: 0 -> 63 -3.384358e-03 -1.209083e-02 -5.982488e-03 1.390799e-02 -8.602183e-03 -3.073183e-02 -1.520597e-02 3.535059e-02 < Transition dipole moment: 0 -> 64 1.913896e-01 1.011046e-01 7.657841e-03 2.165890e-01 4.864640e-01 2.569824e-01 1.946429e-02 5.505143e-01 < Transition dipole moment: 0 -> 65 -6.022192e-04 4.704048e-03 5.139468e-01 5.139687e-01 -1.530689e-03 1.195650e-02 1.306323e+00 1.306378e+00 < Transition dipole moment: 0 -> 66 7.910516e-03 2.398919e-02 -2.865904e-02 3.820207e-02 2.010653e-02 6.097446e-02 -7.284402e-02 9.710000e-02 < Transition dipole moment: 0 -> 67 -6.315844e-02 -1.581526e-01 -3.937864e-03 1.703430e-01 -1.605328e-01 -4.019838e-01 -1.000905e-02 4.329688e-01 < Transition dipole moment: 0 -> 68 7.964068e-02 -1.595769e-01 3.691326e-03 1.783846e-01 2.024265e-01 -4.056042e-01 9.382418e-03 4.534085e-01 < Transition dipole moment: 0 -> 69 1.103981e-01 3.881695e-01 -4.013929e-03 4.035832e-01 2.806040e-01 9.866287e-01 -1.020239e-02 1.025806e+00 < Transition dipole moment: 0 -> 70 -2.429553e-01 -5.274920e-01 9.467297e-03 5.808311e-01 -6.175309e-01 -1.340751e+00 2.406347e-02 1.476326e+00 < Transition dipole moment: 0 -> 71 5.050876e-01 -2.095293e-01 -3.677657e-02 5.480589e-01 1.283805e+00 -5.325704e-01 -9.347674e-02 1.393027e+00 < Transition dipole moment: 0 -> 72 2.367816e-01 -1.142967e-01 -3.362092e-02 2.650653e-01 6.018388e-01 -2.905133e-01 -8.545587e-02 6.737289e-01 < Transition dipole moment: 0 -> 73 -3.896518e-02 -6.787417e-03 -8.750453e-01 8.759387e-01 -9.903963e-02 -1.725190e-02 -2.224144e+00 2.226415e+00 < Transition dipole moment: 0 -> 74 7.756541e-01 -5.307239e-01 1.542075e-02 9.399707e-01 1.971517e+00 -1.348966e+00 3.919565e-02 2.389168e+00 < Transition dipole moment: 0 -> 75 1.213509e-01 3.042618e-01 4.997728e-03 3.276069e-01 3.084433e-01 7.733565e-01 1.270296e-02 8.326938e-01 < Transition dipole moment: 0 -> 76 3.470771e-02 4.159085e-02 -1.286852e-03 5.418561e-02 8.821822e-02 1.057134e-01 -3.270852e-03 1.377261e-01 < Transition dipole moment: 0 -> 77 2.893011e-01 1.348686e-01 -1.482506e-04 3.191938e-01 7.353301e-01 3.428020e-01 -3.768154e-04 8.113099e-01 < Transition dipole moment: 0 -> 78 4.296262e-02 3.286668e-02 -2.310257e-02 5.881950e-02 1.092001e-01 8.353878e-02 -5.872089e-02 1.495043e-01 < Transition dipole moment: 0 -> 79 3.115486e-01 7.978104e-01 -2.276675e-02 8.567860e-01 7.918777e-01 2.027832e+00 -5.786731e-02 2.177733e+00 < Transition dipole moment: 0 -> 80 -2.496516e-01 2.030044e-01 -3.597085e-03 3.217913e-01 -6.345513e-01 5.159858e-01 -9.142881e-03 8.179122e-01 < Transition dipole moment: 0 -> 81 2.537252e-02 8.901075e-03 -5.076953e-04 2.689333e-02 6.449051e-02 2.262428e-02 -1.290433e-03 6.835605e-02 < Transition dipole moment: 0 -> 82 -3.290074e-01 1.526454e-01 1.392440e-02 3.629606e-01 -8.362535e-01 3.879860e-01 3.539229e-02 9.225539e-01 < Transition dipole moment: 0 -> 83 -1.697620e-01 -4.826569e-01 -2.738671e-03 5.116486e-01 -4.314921e-01 -1.226792e+00 -6.961008e-03 1.300481e+00 < Transition dipole moment: 0 -> 84 -1.516773e-01 -3.963245e-01 -3.684043e-03 4.243733e-01 -3.855253e-01 -1.007357e+00 -9.363905e-03 1.078650e+00 < Transition dipole moment: 0 -> 85 -6.249926e-01 4.149559e-01 9.200466e-03 7.502592e-01 -1.588573e+00 1.054713e+00 2.338526e-02 1.906969e+00 < Transition dipole moment: 0 -> 86 -9.197920e-02 -2.417050e-01 4.363287e-03 2.586513e-01 -2.337878e-01 -6.143529e-01 1.109037e-02 6.574262e-01 < Transition dipole moment: 0 -> 87 6.700094e-01 -7.577996e-02 -3.566283e-03 6.742907e-01 1.702994e+00 -1.926135e-01 -9.064589e-03 1.713876e+00 < Transition dipole moment: 0 -> 88 2.836519e-01 7.115438e-01 -3.305988e-03 7.660051e-01 7.209714e-01 1.808564e+00 -8.402985e-03 1.946991e+00 < Transition dipole moment: 0 -> 89 2.732609e-01 -1.145909e-01 3.446708e-03 2.963351e-01 6.945601e-01 -2.912611e-01 8.760659e-03 7.532088e-01 < Transition dipole moment: 0 -> 90 -3.414123e-01 1.706843e-01 -3.490387e-03 3.817167e-01 -8.677836e-01 4.338364e-01 -8.871679e-03 9.702274e-01 < Transition dipole moment: 0 -> 91 -3.589812e-02 -8.023162e-02 1.069409e-02 8.854463e-02 -9.124393e-02 -2.039285e-01 2.718167e-02 2.250580e-01 < Transition dipole moment: 0 -> 92 1.040731e+00 -4.506270e-01 6.964811e-03 1.134123e+00 2.645275e+00 -1.145380e+00 1.770279e-02 2.882653e+00 < Transition dipole moment: 0 -> 93 -2.674338e-01 1.215255e-01 -4.582198e-03 2.937861e-01 -6.797491e-01 3.088871e-01 -1.164679e-02 7.467300e-01 < Transition dipole moment: 0 -> 94 4.014895e-01 1.002889e+00 1.847042e-04 1.080268e+00 1.020485e+00 2.549089e+00 4.694715e-04 2.745768e+00 < Transition dipole moment: 0 -> 95 -2.386919e-01 -6.055466e-01 4.393572e-03 6.509069e-01 -6.066945e-01 -1.539146e+00 1.116735e-02 1.654441e+00 < Transition dipole moment: 0 -> 96 -6.579065e-02 -1.676512e-01 2.136112e-03 1.801108e-01 -1.672232e-01 -4.261268e-01 5.429456e-03 4.577960e-01 < Transition dipole moment: 0 -> 97 1.515975e-01 1.502048e-02 6.755796e-03 1.524895e-01 3.853225e-01 3.817826e-02 1.717152e-02 3.875898e-01 < Transition dipole moment: 0 -> 98 -1.176859e-03 -1.771870e-02 -7.255045e-01 7.257218e-01 -2.991278e-03 -4.503645e-02 -1.844049e+00 1.844601e+00 < Transition dipole moment: 0 -> 99 -2.565474e-01 -6.522576e-01 1.302404e-02 7.010180e-01 -6.520787e-01 -1.657874e+00 3.310382e-02 1.781810e+00 < Transition dipole moment: 0 -> 100 -2.046312e-01 -5.177824e-01 -1.323089e-02 5.569090e-01 -5.201208e-01 -1.316072e+00 -3.362957e-02 1.415522e+00 < Transition dipole moment: 0 -> 101 -5.144277e-02 8.347863e-02 -5.547480e-04 9.805788e-02 -1.307545e-01 2.121816e-01 -1.410029e-03 2.492383e-01 < Transition dipole moment: 0 -> 102 3.864042e-02 -2.220114e-02 2.055825e-03 4.461165e-02 9.821417e-02 -5.642969e-02 5.225386e-03 1.133915e-01 < Transition dipole moment: 0 -> 103 -7.287952e-01 2.687228e-01 -1.433853e-02 7.768913e-01 -1.852413e+00 6.830253e-01 -3.644491e-02 1.974661e+00 < Transition dipole moment: 0 -> 104 -3.996291e-02 -1.031868e-03 -4.482654e-05 3.997626e-02 -1.015756e-01 -2.622749e-03 -1.139377e-04 1.016095e-01 < Transition dipole moment: 0 -> 105 -8.038684e-03 -1.620090e-02 1.067495e-02 2.100105e-02 -2.043230e-02 -4.117858e-02 2.713301e-02 5.337935e-02 < Transition dipole moment: 0 -> 106 -4.475568e-01 1.392073e-01 -1.301345e-02 4.688871e-01 -1.137576e+00 3.538296e-01 -3.307690e-02 1.191792e+00 < Transition dipole moment: 0 -> 107 7.139526e-01 -2.485637e-01 -3.979409e-03 7.559948e-01 1.814687e+00 -6.317861e-01 -1.011465e-02 1.921547e+00 < Transition dipole moment: 0 -> 108 -2.354360e-01 -5.669691e-01 1.693279e-02 6.141423e-01 -5.984187e-01 -1.441092e+00 4.303887e-02 1.560994e+00 < Transition dipole moment: 0 -> 109 1.610078e-01 4.121288e-01 -1.079167e-02 4.425948e-01 4.092412e-01 1.047527e+00 -2.742970e-02 1.124964e+00 < Transition dipole moment: 0 -> 110 -1.819863e-02 -4.764110e-02 2.999630e-04 5.099955e-02 -4.625632e-02 -1.210916e-01 7.624300e-04 1.296280e-01 < Transition dipole moment: 0 -> 111 3.795442e-03 -7.660169e-04 3.086168e-02 3.110363e-02 9.647053e-03 -1.947021e-03 7.844259e-02 7.905755e-02 < Transition dipole moment: 0 -> 112 1.047615e-01 1.240544e-02 6.627343e-03 1.057014e-01 2.662772e-01 3.153150e-02 1.684503e-02 2.686662e-01 < Transition dipole moment: 0 -> 113 -4.812960e-01 2.284514e-01 -5.028283e-04 5.327628e-01 -1.223333e+00 5.806657e-01 -1.278062e-03 1.354148e+00 < Transition dipole moment: 0 -> 114 2.979052e-01 7.467744e-01 -1.115506e-02 8.040795e-01 7.571997e-01 1.898111e+00 -2.835334e-02 2.043767e+00 < Transition dipole moment: 0 -> 115 2.103645e-01 5.296264e-01 -6.176513e-03 5.699083e-01 5.346933e-01 1.346176e+00 -1.569913e-02 1.448563e+00 < Transition dipole moment: 0 -> 116 1.457394e-01 -4.047820e-02 3.396729e-03 1.512944e-01 3.704326e-01 -1.028853e-01 8.633626e-03 3.845520e-01 < Transition dipole moment: 0 -> 117 6.209075e-01 -2.651564e-01 -7.931660e-05 6.751548e-01 1.578190e+00 -6.739604e-01 -2.016027e-04 1.716073e+00 < Transition dipole moment: 0 -> 118 6.625489e-02 1.660609e-01 -1.347599e-02 1.792973e-01 1.684032e-01 4.220848e-01 -3.425255e-02 4.557285e-01 < Transition dipole moment: 0 -> 119 2.728041e-01 -1.468993e-01 3.268352e-04 3.098412e-01 6.933990e-01 -3.733808e-01 8.307323e-04 7.875380e-01 < Transition dipole moment: 0 -> 120 2.195355e-01 5.559508e-01 -1.436038e-02 5.978991e-01 5.580036e-01 1.413086e+00 -3.650045e-02 1.519708e+00 < Transition dipole moment: 0 -> 121 3.797541e-01 -1.062948e-01 5.538234e-03 3.943887e-01 9.652388e-01 -2.701746e-01 1.407679e-02 1.002436e+00 < Transition dipole moment: 0 -> 122 1.674660e-01 4.252356e-01 -1.036678e-03 4.570244e-01 4.256562e-01 1.080841e+00 -2.634974e-03 1.161640e+00 < Transition dipole moment: 0 -> 123 -7.122016e-02 6.354144e-02 2.729785e-03 9.548444e-02 -1.810236e-01 1.615063e-01 6.938423e-03 2.426973e-01 < Transition dipole moment: 0 -> 124 1.560047e-01 3.957317e-01 -4.488559e-03 4.253953e-01 3.965245e-01 1.005850e+00 -1.140878e-02 1.081247e+00 < Transition dipole moment: 0 -> 125 8.328078e-02 2.121067e-01 -5.550248e-03 2.279381e-01 2.116787e-01 5.391216e-01 -1.410733e-02 5.793609e-01 < Transition dipole moment: 0 -> 126 -3.530794e-02 -8.957231e-02 -3.792285e-03 9.635472e-02 -8.974385e-02 -2.276702e-01 -9.639030e-03 2.449093e-01 < Transition dipole moment: 0 -> 127 -9.792614e-02 1.876496e-01 -5.959960e-04 2.116654e-01 -2.489035e-01 4.769578e-01 -1.514871e-03 5.380000e-01 < Transition dipole moment: 0 -> 128 2.701683e-01 3.156532e-02 6.585691e-03 2.720857e-01 6.866995e-01 8.023105e-02 1.673916e-02 6.915731e-01 < Transition dipole moment: 0 -> 129 5.985058e-04 2.519503e-01 4.508550e-03 2.519913e-01 1.521250e-03 6.403939e-01 1.145959e-02 6.404982e-01 < Transition dipole moment: 0 -> 130 -8.922437e-02 -2.263638e-01 5.693645e-03 2.433803e-01 -2.267858e-01 -5.753595e-01 1.447181e-02 6.186112e-01 < Transition dipole moment: 0 -> 131 1.631050e-02 4.122964e-02 2.526202e-03 4.441055e-02 4.145718e-02 1.047953e-01 6.420966e-03 1.128804e-01 < Transition dipole moment: 0 -> 132 3.659774e-01 3.412054e-02 4.710670e-03 3.675947e-01 9.302218e-01 8.672578e-02 1.197333e-02 9.343326e-01 < Transition dipole moment: 0 -> 133 -1.559857e-03 3.026674e-03 9.881598e-02 9.887463e-02 -3.964762e-03 7.693039e-03 2.511652e-01 2.513143e-01 < Transition dipole moment: 0 -> 134 9.033232e-03 -6.511938e-03 6.619662e-05 1.113593e-02 2.296019e-02 -1.655170e-02 1.682550e-04 2.830472e-02 < Transition dipole moment: 0 -> 135 1.665080e-02 4.347930e-02 -2.189057e-04 4.655906e-02 4.232213e-02 1.105134e-01 -5.564029e-04 1.183414e-01 < Transition dipole moment: 0 -> 136 -2.769733e-02 2.243205e-02 4.387119e-03 3.591081e-02 -7.039961e-02 5.701660e-02 1.115095e-02 9.127618e-02 < Transition dipole moment: 0 -> 137 1.612511e-01 4.079717e-01 -1.343334e-02 4.388886e-01 4.098594e-01 1.036961e+00 -3.414416e-02 1.115544e+00 < Transition dipole moment: 0 -> 138 5.125946e-01 -1.980582e-01 8.493142e-03 5.495929e-01 1.302886e+00 -5.034138e-01 2.158742e-02 1.396926e+00 < Transition dipole moment: 0 -> 139 7.476449e-02 -4.045855e-02 -8.423485e-04 8.501372e-02 1.900324e-01 -1.028354e-01 -2.141037e-03 2.160834e-01 < Transition dipole moment: 0 -> 140 -9.272159e-02 -2.353180e-01 5.016121e-03 2.529763e-01 -2.356748e-01 -5.981187e-01 1.274971e-02 6.430017e-01 < Transition dipole moment: 0 -> 141 -2.327182e-03 -5.677669e-03 4.153355e-04 6.150139e-03 -5.915109e-03 -1.443120e-02 1.055678e-03 1.563210e-02 < Transition dipole moment: 0 -> 142 -1.242859e-02 -3.127312e-02 1.681889e-03 3.369431e-02 -3.159033e-02 -7.948835e-02 4.274935e-03 8.564241e-02 < Transition dipole moment: 0 -> 143 -2.331010e-02 1.350342e-02 -7.574243e-04 2.694952e-02 -5.924837e-02 3.432227e-02 -1.925181e-03 6.849886e-02 > Transition dipole moment: 0 -> 1 4.667885e-02 8.289466e-02 1.941626e-02 9.709496e-02 1.186458e-01 2.106973e-01 4.935123e-02 2.467908e-01 > Transition dipole moment: 0 -> 2 5.386428e-01 9.571301e-01 -9.448189e-03 1.098327e+00 1.369094e+00 2.432782e+00 -2.401490e-02 2.791671e+00 > Transition dipole moment: 0 -> 3 9.339956e-04 1.690829e-02 7.415276e-02 7.606178e-02 2.373981e-03 4.297659e-02 1.884775e-01 1.933298e-01 > Transition dipole moment: 0 -> 4 2.707658e-01 -1.848172e-01 -9.985575e-03 3.279805e-01 6.882181e-01 -4.697584e-01 -2.538080e-02 8.336434e-01 > Transition dipole moment: 0 -> 5 3.485867e-03 -4.093502e-02 -6.246571e-03 4.155535e-02 8.860192e-03 -1.040465e-01 -1.587720e-02 1.056232e-01 > Transition dipole moment: 0 -> 6 -1.097269e+00 7.988053e-01 1.659552e-02 1.357338e+00 -2.788981e+00 2.030361e+00 4.218162e-02 3.450009e+00 > Transition dipole moment: 0 -> 7 5.756596e-01 3.058151e-01 -6.812692e-04 6.518492e-01 1.463181e+00 7.773046e-01 -1.731614e-03 1.656836e+00 > Transition dipole moment: 0 -> 8 1.403944e-01 -2.004637e-01 1.880470e-01 3.086389e-01 3.568469e-01 -5.095281e-01 4.779680e-01 7.844820e-01 > Transition dipole moment: 0 -> 9 -4.752699e-02 4.840850e-02 -7.013725e-02 9.757783e-02 -1.208016e-01 1.230422e-01 -1.782711e-01 2.480181e-01 > Transition dipole moment: 0 -> 10 -4.089208e-02 4.240719e-02 -1.264679e-02 6.025341e-02 -1.039373e-01 1.077884e-01 -3.214494e-02 1.531489e-01 > Transition dipole moment: 0 -> 11 1.097424e-03 -9.144797e-02 1.064291e-01 1.403249e-01 2.789373e-03 -2.324376e-01 2.705159e-01 3.566705e-01 > Transition dipole moment: 0 -> 12 4.588688e-01 -6.893464e-01 -8.307926e-03 8.281474e-01 1.166328e+00 -1.752144e+00 -2.111665e-02 2.104941e+00 > Transition dipole moment: 0 -> 13 1.601815e-01 -2.080584e-01 5.350205e-02 2.679718e-01 4.071409e-01 -5.288318e-01 1.359887e-01 6.811165e-01 > Transition dipole moment: 0 -> 14 -1.557341e-02 3.572044e-02 9.341587e-02 1.012176e-01 -3.958368e-02 9.079233e-02 2.374395e-01 2.572696e-01 > Transition dipole moment: 0 -> 15 -3.388401e-02 -2.627639e-01 -8.276026e-02 2.775649e-01 -8.612459e-02 -6.678794e-01 -2.103556e-01 7.054997e-01 > Transition dipole moment: 0 -> 16 2.763588e-01 3.870646e-01 -4.089424e-02 4.773526e-01 7.024341e-01 9.838202e-01 -1.039428e-01 1.213310e+00 > Transition dipole moment: 0 -> 17 3.299608e-01 2.530781e-01 4.251830e-02 4.180078e-01 8.386770e-01 6.432606e-01 1.080708e-01 1.062470e+00 > Transition dipole moment: 0 -> 18 -1.388286e-01 -2.136009e-01 -5.345675e-03 2.548083e-01 -3.528672e-01 -5.429194e-01 -1.358735e-02 6.476583e-01 > Transition dipole moment: 0 -> 19 -4.569997e-02 7.435503e-01 -6.894227e-03 7.449853e-01 -1.161578e-01 1.889917e+00 -1.752338e-02 1.893564e+00 > Transition dipole moment: 0 -> 20 3.973431e-02 -9.745351e-02 3.527104e-03 1.053017e-01 1.009946e-01 -2.477022e-01 8.965006e-03 2.676502e-01 > Transition dipole moment: 0 -> 21 -4.984948e-01 -2.999630e-01 1.140382e-01 5.928571e-01 -1.267048e+00 -7.624299e-01 2.898562e-01 1.506893e+00 > Transition dipole moment: 0 -> 22 -4.761305e-01 -1.642592e-01 -5.520994e-02 5.066848e-01 -1.210203e+00 -4.175054e-01 -1.403297e-01 1.287864e+00 > Transition dipole moment: 0 -> 23 -1.283001e-01 1.199918e-01 8.038569e-04 1.756690e-01 -3.261064e-01 3.049888e-01 2.043201e-03 4.465061e-01 > Transition dipole moment: 0 -> 24 -5.163291e-01 5.417451e-02 -7.627740e-02 5.247370e-01 -1.312378e+00 1.376979e-01 -1.938779e-01 1.333749e+00 > Transition dipole moment: 0 -> 25 -3.332845e-01 5.518153e-02 -1.955635e-02 3.383874e-01 -8.471248e-01 1.402575e-01 -4.970730e-02 8.600950e-01 > Transition dipole moment: 0 -> 26 -5.708484e-01 -4.013625e-01 -5.034707e-02 6.996389e-01 -1.450952e+00 -1.020162e+00 -1.279695e-01 1.778305e+00 > Transition dipole moment: 0 -> 27 -1.012203e+00 9.161822e-02 4.642124e-02 1.017401e+00 -2.572765e+00 2.328703e-01 1.179910e-01 2.585976e+00 > Transition dipole moment: 0 -> 28 4.916048e-01 -3.352267e-01 5.815174e-02 5.978577e-01 1.249535e+00 -8.520614e-01 1.478070e-01 1.519603e+00 > Transition dipole moment: 0 -> 29 -2.865628e-01 -2.992581e-02 -7.206127e-02 2.969960e-01 -7.283701e-01 -7.606385e-02 -1.831615e-01 7.548887e-01 > Transition dipole moment: 0 -> 30 -2.625472e-02 4.516624e-03 1.630379e-02 3.123337e-02 -6.673285e-02 1.148012e-02 4.144011e-02 7.938733e-02 > Transition dipole moment: 0 -> 31 1.971502e-01 9.152847e-02 6.231873e-03 2.174500e-01 5.011060e-01 2.326422e-01 1.583985e-02 5.527029e-01 > Transition dipole moment: 0 -> 32 -2.384129e-01 1.914982e-01 2.378642e-01 3.874166e-01 -6.059853e-01 4.867399e-01 6.045905e-01 9.847150e-01 > Transition dipole moment: 0 -> 33 -2.341045e-01 3.788808e-01 -4.177279e-02 4.473260e-01 -5.950343e-01 9.630191e-01 -1.061759e-01 1.136989e+00 > Transition dipole moment: 0 -> 34 -4.053256e-02 8.562263e-01 2.119403e-02 8.574471e-01 -1.030235e-01 2.176311e+00 5.386986e-02 2.179414e+00 > Transition dipole moment: 0 -> 35 -1.350313e-01 -3.664951e-01 -2.711348e-02 3.915192e-01 -3.432154e-01 -9.315378e-01 -6.891561e-02 9.951426e-01 > Transition dipole moment: 0 -> 36 1.229638e-01 3.807150e-01 -2.382548e-02 4.007889e-01 3.125430e-01 9.676813e-01 -6.055833e-02 1.018704e+00 > Transition dipole moment: 0 -> 37 1.408521e-01 -2.263824e-01 -5.914238e-03 2.666895e-01 3.580103e-01 -5.754068e-01 -1.503250e-02 6.778572e-01 > Transition dipole moment: 0 -> 38 2.325645e-01 -2.078235e-01 -1.325429e-03 3.118952e-01 5.911202e-01 -5.282348e-01 -3.368905e-03 7.927587e-01 > Transition dipole moment: 0 -> 39 4.113289e-02 2.848258e-01 -5.034292e-03 2.878246e-01 1.045494e-01 7.239551e-01 -1.279590e-02 7.315773e-01 > Transition dipole moment: 0 -> 40 -9.819061e-01 -3.601509e-01 1.604767e-03 1.045873e+00 -2.495757e+00 -9.154125e-01 4.078911e-03 2.658345e+00 > Transition dipole moment: 0 -> 41 -1.751269e-01 -1.548274e-02 1.104310e-02 1.761564e-01 -4.451282e-01 -3.935320e-02 2.806878e-02 4.477451e-01 > Transition dipole moment: 0 -> 42 2.015083e-01 -8.255112e-02 1.601120e-03 2.177678e-01 5.121831e-01 -2.098241e-01 4.069642e-03 5.535108e-01 > Transition dipole moment: 0 -> 43 1.904985e-01 1.577966e-01 4.001713e-02 2.505810e-01 4.841989e-01 4.010791e-01 1.017134e-01 6.369134e-01 > Transition dipole moment: 0 -> 44 -2.343510e-01 -1.631262e-01 2.900043e-02 2.870045e-01 -5.956610e-01 -4.146255e-01 7.371174e-02 7.294928e-01 > Transition dipole moment: 0 -> 45 -9.628535e-02 1.772928e-01 1.609222e-02 2.023921e-01 -2.447330e-01 4.506334e-01 4.090236e-02 5.144295e-01 > Transition dipole moment: 0 -> 46 3.159808e-01 8.802600e-02 1.450356e-02 3.283333e-01 8.031431e-01 2.237398e-01 3.686438e-02 8.345402e-01 > Transition dipole moment: 0 -> 47 2.705508e-01 3.963731e-01 -1.357965e-02 4.800977e-01 6.876716e-01 1.007480e+00 -3.451604e-02 1.220287e+00 > Transition dipole moment: 0 -> 48 -2.908714e-01 -4.174001e-01 1.996044e-03 5.087563e-01 -7.393214e-01 -1.060926e+00 5.073438e-03 1.293130e+00 > Transition dipole moment: 0 -> 49 1.315350e-02 1.744372e-01 -8.138673e-03 1.751217e-01 3.343286e-02 4.433753e-01 -2.068645e-02 4.451150e-01 > Transition dipole moment: 0 -> 50 -5.171161e-01 -4.047843e-01 8.102925e-03 6.567534e-01 -1.314378e+00 -1.028859e+00 2.059558e-02 1.669301e+00 > Transition dipole moment: 0 -> 51 6.218127e-02 -4.698982e-02 -3.895485e-01 3.972690e-01 1.580491e-01 -1.194362e-01 -9.901338e-01 1.009757e+00 > Transition dipole moment: 0 -> 52 9.704504e-02 3.436742e-01 4.954177e-02 3.605331e-01 2.466639e-01 8.735329e-01 1.259227e-01 9.163838e-01 > Transition dipole moment: 0 -> 53 -2.111430e-01 -4.304064e-01 7.227299e-02 4.848241e-01 -5.366720e-01 -1.093984e+00 1.836997e-01 1.232300e+00 > Transition dipole moment: 0 -> 54 1.983486e-01 -6.033771e-01 -6.724720e-02 6.386926e-01 5.041518e-01 -1.533632e+00 -1.709254e-01 1.623395e+00 > Transition dipole moment: 0 -> 55 -5.807558e-01 3.514158e-01 -7.253850e-02 6.826655e-01 -1.476134e+00 8.932101e-01 -1.843745e-01 1.735163e+00 > Transition dipole moment: 0 -> 56 -3.712920e-02 7.322277e-02 6.220009e-02 1.030000e-01 -9.437302e-02 1.861137e-01 1.580969e-01 2.618000e-01 > Transition dipole moment: 0 -> 57 4.772808e-02 -3.517397e-01 -3.470833e-02 3.566559e-01 1.213127e-01 -8.940333e-01 -8.821980e-02 9.065292e-01 > Transition dipole moment: 0 -> 58 9.031101e-02 -2.437368e-01 3.930394e-02 2.628850e-01 2.295477e-01 -6.195172e-01 9.990066e-02 6.681870e-01 > Transition dipole moment: 0 -> 59 7.244112e-01 -4.391593e-01 -5.637067e-03 8.471507e-01 1.841270e+00 -1.116232e+00 -1.432800e-02 2.153243e+00 > Transition dipole moment: 0 -> 60 7.421268e-01 -1.813153e-01 4.565055e-02 7.653178e-01 1.886299e+00 -4.608575e-01 1.160321e-01 1.945244e+00 > Transition dipole moment: 0 -> 61 -3.201437e-02 -1.169762e-01 4.475366e-04 1.212788e-01 -8.137243e-02 -2.973238e-01 1.137525e-03 3.082600e-01 > Transition dipole moment: 0 -> 62 2.927658e-01 -3.274874e-02 3.794263e-02 2.970251e-01 7.441365e-01 -8.323900e-02 9.644057e-02 7.549627e-01 > Transition dipole moment: 0 -> 63 -1.916252e-01 7.543989e-02 3.096989e-01 3.719205e-01 -4.870629e-01 1.917491e-01 7.871763e-01 9.453277e-01 > Transition dipole moment: 0 -> 64 -1.583682e-01 3.247147e-01 2.857502e-02 3.624040e-01 -4.025318e-01 8.253427e-01 7.263048e-02 9.211393e-01 > Transition dipole moment: 0 -> 65 2.777956e-01 -3.425514e-02 -7.961632e-02 2.910027e-01 7.060862e-01 -8.706791e-02 -2.023645e-01 7.396553e-01 > Transition dipole moment: 0 -> 66 1.024792e-01 -3.433075e-01 2.804216e-02 3.593722e-01 2.604762e-01 -8.726008e-01 7.127608e-02 9.134332e-01 > Transition dipole moment: 0 -> 67 2.241661e-01 1.745199e-01 1.425225e-02 2.844482e-01 5.697736e-01 4.435855e-01 3.622561e-02 7.229954e-01 > Transition dipole moment: 0 -> 68 -1.996229e-01 -4.836930e-02 2.522275e-01 3.252808e-01 -5.073908e-01 -1.229425e-01 6.410984e-01 8.267814e-01 > Transition dipole moment: 0 -> 69 -2.866628e-01 -3.296637e-01 4.703142e-02 4.393924e-01 -7.286243e-01 -8.379217e-01 1.195420e-01 1.116824e+00 > Transition dipole moment: 0 -> 70 2.446943e-01 -2.613567e-01 -4.753834e-02 3.611683e-01 6.219511e-01 -6.643026e-01 -1.208304e-01 9.179984e-01 > Transition dipole moment: 0 -> 71 -1.049412e-01 -2.779370e-01 6.932176e-02 3.050691e-01 -2.667339e-01 -7.064456e-01 1.761984e-01 7.754084e-01 > Transition dipole moment: 0 -> 72 2.470088e-01 -2.539790e-01 4.168921e-01 5.470993e-01 6.278338e-01 -6.455503e-01 1.059634e+00 1.390588e+00 > Transition dipole moment: 0 -> 73 -4.494606e-02 -1.751483e-02 -6.495798e-01 6.513684e-01 -1.142415e-01 -4.451826e-02 -1.651068e+00 1.655614e+00 > Transition dipole moment: 0 -> 74 -3.329602e-01 4.629225e-02 -1.679904e-01 3.758008e-01 -8.463007e-01 1.176632e-01 -4.269891e-01 9.551906e-01 > Transition dipole moment: 0 -> 75 -6.910267e-02 3.669503e-02 -1.174241e-01 1.411033e-01 -1.756415e-01 9.326949e-02 -2.984624e-01 3.586488e-01 > Transition dipole moment: 0 -> 76 -4.590897e-01 2.198900e-01 4.808422e-02 5.112994e-01 -1.166890e+00 5.589048e-01 1.222179e-01 1.299594e+00 > Transition dipole moment: 0 -> 77 -1.597387e-01 -1.196969e-03 3.623114e-01 3.959639e-01 -4.060155e-01 -3.042392e-03 9.209039e-01 1.006440e+00 > Transition dipole moment: 0 -> 78 6.219272e-01 1.707778e-01 1.366839e-02 6.450933e-01 1.580782e+00 4.340739e-01 3.474160e-02 1.639664e+00 > Transition dipole moment: 0 -> 79 -3.828031e-01 2.229602e-01 -2.064134e-02 4.434811e-01 -9.729886e-01 5.667083e-01 -5.246508e-02 1.127217e+00 > Transition dipole moment: 0 -> 80 1.488387e-04 -1.557044e-01 8.449362e-03 1.559336e-01 3.783103e-04 -3.957612e-01 2.147614e-02 3.963436e-01 > Transition dipole moment: 0 -> 81 -1.424819e-01 2.130254e-01 -8.259815e-04 2.562842e-01 -3.621529e-01 5.414566e-01 -2.099436e-03 6.514095e-01 > Transition dipole moment: 0 -> 82 1.245278e-01 1.305507e-01 2.214875e-02 1.817725e-01 3.165183e-01 3.318268e-01 5.629653e-02 4.620196e-01 > Transition dipole moment: 0 -> 83 -3.547320e-01 7.034396e-01 -9.645970e-03 7.878802e-01 -9.016390e-01 1.787966e+00 -2.451762e-02 2.002592e+00 > Transition dipole moment: 0 -> 84 -1.471265e-01 -6.910380e-01 1.908539e-02 7.067842e-01 -3.739583e-01 -1.756444e+00 4.851024e-02 1.796467e+00 > Transition dipole moment: 0 -> 85 9.941629e-02 -1.131576e+00 -6.230484e-03 1.135952e+00 2.526910e-01 -2.876181e+00 -1.583631e-02 2.887303e+00 > Transition dipole moment: 0 -> 86 6.663426e-01 2.570840e-01 -4.365211e-03 7.142295e-01 1.693674e+00 6.534426e-01 -1.109526e-02 1.815391e+00 > Transition dipole moment: 0 -> 87 -4.237388e-01 -8.941725e-02 2.374550e-02 4.337209e-01 -1.077037e+00 -2.272760e-01 6.035506e-02 1.102409e+00 > Transition dipole moment: 0 -> 88 -3.866027e-02 -1.163924e-01 4.018846e-02 1.290617e-01 -9.826461e-02 -2.958401e-01 1.021489e-01 3.280422e-01 > Transition dipole moment: 0 -> 89 8.313144e-01 -1.048880e-01 6.580820e-03 8.379310e-01 2.112991e+00 -2.665988e-01 1.672678e-02 2.129809e+00 > Transition dipole moment: 0 -> 90 2.913801e-02 -2.649594e-01 -7.313883e-04 2.665578e-01 7.406144e-02 -6.734598e-01 -1.859004e-03 6.775225e-01 > Transition dipole moment: 0 -> 91 6.960897e-02 -2.540355e-02 1.408162e-02 7.542573e-02 1.769284e-01 -6.456939e-02 3.579192e-02 1.917131e-01 > Transition dipole moment: 0 -> 92 -7.660657e-01 5.584951e-01 4.591235e-03 9.480477e-01 -1.947145e+00 1.419553e+00 1.166976e-02 2.409697e+00 > Transition dipole moment: 0 -> 93 3.651685e-01 -3.287208e-01 -1.197935e-02 4.914763e-01 9.281659e-01 -8.355251e-01 -3.044847e-02 1.249208e+00 > Transition dipole moment: 0 -> 94 6.550019e-01 7.909154e-01 -1.406331e-03 1.026926e+00 1.664849e+00 2.010307e+00 -3.574538e-03 2.610186e+00 > Transition dipole moment: 0 -> 95 -2.638970e-01 -7.016309e-01 4.040479e-03 7.496291e-01 -6.707593e-01 -1.783368e+00 1.026987e-02 1.905368e+00 > Transition dipole moment: 0 -> 96 2.974108e-01 1.664209e-01 5.738267e-03 3.408548e-01 7.559430e-01 4.229997e-01 1.458522e-02 8.663667e-01 > Transition dipole moment: 0 -> 97 -1.223859e-01 5.999268e-02 1.936647e-03 1.363128e-01 -3.110741e-01 1.524862e-01 4.922466e-03 3.464727e-01 > Transition dipole moment: 0 -> 98 -1.377629e-01 7.948236e-02 4.356580e-01 4.637822e-01 -3.501583e-01 2.020241e-01 1.107332e+00 1.178817e+00 > Transition dipole moment: 0 -> 99 -6.768308e-01 2.911195e-01 -1.151338e-01 7.457254e-01 -1.720333e+00 7.399522e-01 -2.926410e-01 1.895445e+00 > Transition dipole moment: 0 -> 100 -3.017546e-01 -4.930018e-01 -4.319846e-02 5.796316e-01 -7.669839e-01 -1.253086e+00 -1.097996e-01 1.473277e+00 > Transition dipole moment: 0 -> 101 1.442272e-02 -6.831551e-02 -2.480730e-02 7.409741e-02 3.665891e-02 -1.736407e-01 -6.305389e-02 1.883369e-01 > Transition dipole moment: 0 -> 102 -5.757791e-02 -3.414700e-01 2.627188e-02 3.472855e-01 -1.463485e-01 -8.679304e-01 6.677647e-02 8.827118e-01 > Transition dipole moment: 0 -> 103 3.200022e-01 -3.111781e-01 -8.152795e-02 4.537401e-01 8.133647e-01 -7.909360e-01 -2.072234e-01 1.153292e+00 > Transition dipole moment: 0 -> 104 5.872253e-01 -1.931581e-02 1.049355e-02 5.876366e-01 1.492578e+00 -4.909591e-02 2.667194e-02 1.493624e+00 > Transition dipole moment: 0 -> 105 5.447989e-01 6.008072e-02 1.298570e-01 5.632747e-01 1.384741e+00 1.527100e-01 3.300637e-01 1.431702e+00 > Transition dipole moment: 0 -> 106 7.576703e-02 8.998077e-02 -5.206594e-01 5.337822e-01 1.925806e-01 2.287083e-01 -1.323385e+00 1.356739e+00 > Transition dipole moment: 0 -> 107 5.990748e-02 4.508444e-01 8.734141e-03 4.548910e-01 1.522697e-01 1.145932e+00 2.219998e-02 1.156218e+00 > Transition dipole moment: 0 -> 108 -4.382333e-01 -3.369331e-01 3.339722e-02 5.537940e-01 -1.113878e+00 -8.563987e-01 8.488728e-02 1.407604e+00 > Transition dipole moment: 0 -> 109 -1.976250e-01 4.225865e-01 -2.344383e-02 4.671024e-01 -5.023127e-01 1.074108e+00 -5.958827e-02 1.187256e+00 > Transition dipole moment: 0 -> 110 4.526315e-01 3.206411e-01 -6.740220e-04 5.546949e-01 1.150475e+00 8.149886e-01 -1.713193e-03 1.409894e+00 > Transition dipole moment: 0 -> 111 -7.859960e-02 -3.801972e-02 -8.807590e-03 8.775517e-02 -1.997803e-01 -9.663651e-02 -2.238666e-02 2.230514e-01 > Transition dipole moment: 0 -> 112 3.311156e-03 1.664782e-01 -7.069451e-02 1.808969e-01 8.416120e-03 4.231456e-01 -1.796876e-01 4.597941e-01 > Transition dipole moment: 0 -> 113 3.698645e-01 -1.868023e-01 1.364534e-02 4.145854e-01 9.401020e-01 -4.748042e-01 3.468300e-02 1.053771e+00 > Transition dipole moment: 0 -> 114 2.173394e-01 -5.564187e-03 -1.155848e-02 2.177177e-01 5.524218e-01 -1.414275e-02 -2.937874e-02 5.533832e-01 > Transition dipole moment: 0 -> 115 1.257798e-01 -4.680936e-02 -6.835139e-03 1.343816e-01 3.197005e-01 -1.189776e-01 -1.737319e-02 3.415639e-01 > Transition dipole moment: 0 -> 116 -2.690710e-01 2.993362e-01 4.985155e-03 4.025248e-01 -6.839103e-01 7.608368e-01 1.267100e-02 1.023116e+00 > Transition dipole moment: 0 -> 117 -1.991884e-01 8.245799e-01 1.898165e-02 8.485095e-01 -5.062866e-01 2.095874e+00 4.824656e-02 2.156697e+00 > Transition dipole moment: 0 -> 118 -3.331926e-01 1.999420e-01 -2.283644e-03 3.885863e-01 -8.468912e-01 5.082019e-01 -5.804446e-03 9.876880e-01 > Transition dipole moment: 0 -> 119 1.059015e-01 -8.944534e-02 8.812851e-04 1.386231e-01 2.691747e-01 -2.273474e-01 2.240004e-03 3.523449e-01 > Transition dipole moment: 0 -> 120 4.944634e-01 5.074932e-01 -2.090126e-02 7.088585e-01 1.256801e+00 1.289919e+00 -5.312571e-02 1.801739e+00 > Transition dipole moment: 0 -> 121 -3.472359e-02 -1.073578e-01 7.350868e-02 1.346660e-01 -8.825858e-02 -2.728762e-01 1.868405e-01 3.422870e-01 > Transition dipole moment: 0 -> 122 6.088848e-01 1.887547e-01 2.135905e-02 6.378286e-01 1.547631e+00 4.797666e-01 5.428931e-02 1.621199e+00 > Transition dipole moment: 0 -> 123 -4.784802e-03 -1.964584e-01 -5.672730e-02 2.045404e-01 -1.216176e-02 -4.993476e-01 -1.441864e-01 5.198900e-01 > Transition dipole moment: 0 -> 124 1.140588e-01 1.667440e-01 -3.585538e-02 2.051794e-01 2.899085e-01 4.238211e-01 -9.113531e-02 5.215140e-01 > Transition dipole moment: 0 -> 125 -1.706220e-01 1.783836e-01 -3.610047e-02 2.494710e-01 -4.336778e-01 4.534059e-01 -9.175826e-02 6.340922e-01 > Transition dipole moment: 0 -> 126 -1.469809e-01 -1.005214e-01 -1.364357e-02 1.785891e-01 -3.735882e-01 -2.554998e-01 -3.467849e-02 4.539283e-01 > Transition dipole moment: 0 -> 127 1.908568e-01 5.311986e-01 8.007334e-03 5.645019e-01 4.851097e-01 1.350172e+00 2.035262e-02 1.434821e+00 > Transition dipole moment: 0 -> 128 -1.378551e-01 -2.278534e-03 1.446855e-02 1.386310e-01 -3.503928e-01 -5.791457e-03 3.677538e-02 3.523650e-01 > Transition dipole moment: 0 -> 129 -6.345265e-02 3.094523e-01 3.281253e-03 3.159078e-01 -1.612806e-01 7.865496e-01 8.340115e-03 8.029578e-01 > Transition dipole moment: 0 -> 130 1.714460e-01 9.631766e-02 -2.213771e-02 1.978911e-01 4.357724e-01 2.448151e-01 -5.626846e-02 5.029892e-01 > Transition dipole moment: 0 -> 131 2.367594e-01 8.187485e-02 2.992127e-02 2.522970e-01 6.017825e-01 2.081051e-01 7.605229e-02 6.412752e-01 > Transition dipole moment: 0 -> 132 1.692670e-02 -4.309516e-02 1.523688e-01 1.592481e-01 4.302338e-02 -1.095370e-01 3.872829e-01 4.047684e-01 > Transition dipole moment: 0 -> 133 3.933379e-01 -1.979111e-01 8.383011e-04 4.403229e-01 9.997655e-01 -5.030401e-01 2.130749e-03 1.119189e+00 > Transition dipole moment: 0 -> 134 -1.161147e-02 -4.822720e-02 3.485593e-02 6.062693e-02 -2.951341e-02 -1.225814e-01 8.859495e-02 1.540983e-01 > Transition dipole moment: 0 -> 135 2.094837e-02 -5.260935e-02 4.271021e-02 7.092771e-02 5.324547e-02 -1.337197e-01 1.085585e-01 1.802803e-01 > Transition dipole moment: 0 -> 136 -1.766026e-02 1.456068e-01 2.250921e-03 1.466911e-01 -4.488792e-02 3.700956e-01 5.721272e-03 3.728518e-01 > Transition dipole moment: 0 -> 137 5.280618e-01 1.219920e-01 -2.495462e-03 5.419756e-01 1.342199e+00 3.100727e-01 -6.342834e-03 1.377565e+00 > Transition dipole moment: 0 -> 138 1.024330e-01 -1.812809e-01 1.331441e-02 2.086446e-01 2.603588e-01 -4.607702e-01 3.384187e-02 5.303217e-01 > Transition dipole moment: 0 -> 139 -1.805510e-03 -2.105493e-01 -9.282238e-03 2.107615e-01 -4.589149e-03 -5.351629e-01 -2.359310e-02 5.357024e-01 > Transition dipole moment: 0 -> 140 -1.038542e-01 -2.390195e-01 7.803564e-02 2.720397e-01 -2.639711e-01 -6.075271e-01 1.983469e-01 6.914560e-01 > Transition dipole moment: 0 -> 141 -5.630495e-02 -1.848204e-01 1.690198e-02 1.939446e-01 -1.431129e-01 -4.697666e-01 4.296055e-02 4.929580e-01 > Transition dipole moment: 0 -> 142 2.655509e-02 1.412733e-01 -6.688466e-03 1.439030e-01 6.749633e-02 3.590810e-01 -1.700039e-02 3.657649e-01 > Transition dipole moment: 0 -> 143 8.009340e-02 7.128860e-02 2.158553e-02 1.093753e-01 2.035772e-01 1.811976e-01 5.486496e-02 2.780043e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c4h4s_zindos_directCIS_singlet.in > temp.dat command: diff c4h4s_zindos_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > ------------------------------------------------ ---------- Test of ZINDO/CIS-singlet --------- ---------- With Davidson for the CIS --------- ------------------------------------------------ >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_zindos_davidsonCIS_singlet.in > temp.dat command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.220996e+00 -3.322525e+01 < Energy of MO: 1 occ -6.051437e-01 -1.646693e+01 < Energy of MO: 2 occ -5.917277e-01 -1.610186e+01 < Energy of MO: 3 occ -5.771259e-01 -1.570452e+01 < Energy of MO: 4 unocc 1.618239e-01 4.403489e+00 < Energy of MO: 5 unocc 2.617882e-01 7.123677e+00 < Energy of MO: 6 unocc 2.696025e-01 7.336317e+00 < Energy of MO: 7 unocc 2.760472e-01 7.511686e+00 > Energy of MO: 0 occ -1.220295e+00 -3.320619e+01 > Energy of MO: 1 occ -6.051089e-01 -1.646598e+01 > Energy of MO: 2 occ -5.911506e-01 -1.608616e+01 > Energy of MO: 3 occ -5.770957e-01 -1.570370e+01 > Energy of MO: 4 unocc 1.611291e-01 4.384580e+00 > Energy of MO: 5 unocc 2.617257e-01 7.121975e+00 > Energy of MO: 6 unocc 2.690669e-01 7.321740e+00 > Energy of MO: 7 unocc 2.760235e-01 7.511042e+00 < Electronic energy(SCF): -4.234455e+00 -1.152263e+02 > Electronic energy(SCF): -4.231796e+00 -1.151540e+02 < Total Dipole moment(SCF): 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 > Total Dipole moment(SCF): -7.278728e-04 -1.615752e-02 -8.487341e-02 8.640076e-02 -1.850068e-03 -4.106833e-02 -2.157267e-01 2.196089e-01 < Electronic Dipole moment(SCF): 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 > Electronic Dipole moment(SCF): -7.278728e-04 -1.615658e-02 -1.788873e-01 1.796169e-01 -1.850068e-03 -4.106594e-02 -4.546862e-01 4.565407e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.965481e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.243295e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.924023e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.583597e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.214567e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.971172e-02 > Mulliken charge(SCF): 0 1 H 1.000000e+00 2.254453e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.934127e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 2.595689e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 2.186902e-02 < Excitation energies: 1 5.117083e-01 1.392440e+01 9.813788e-01 (3 -> 4) < Excitation energies: 2 5.266076e-01 1.432984e+01 9.698383e-01 (2 -> 4) < Excitation energies: 3 5.406133e-01 1.471095e+01 9.567506e-01 (1 -> 4) < Excitation energies: 4 5.777354e-01 1.572111e+01 -8.398806e-01 (3 -> 6) > Excitation energies: 1 5.109118e-01 1.390273e+01 9.810701e-01 (3 -> 4) > Excitation energies: 2 5.255454e-01 1.430093e+01 9.702538e-01 (2 -> 4) > Excitation energies: 3 5.398292e-01 1.468962e+01 9.582287e-01 (1 -> 4) > Excitation energies: 4 5.771618e-01 1.570550e+01 -8.331509e-01 (3 -> 6) < Total dipole moment: 0 3.877069e-03 -8.426091e-03 -8.480709e-02 8.531280e-02 9.854527e-03 -2.141699e-02 -2.155582e-01 2.168435e-01 < Total dipole moment: 1 -3.610135e-01 1.220102e-01 -5.678411e-01 6.838572e-01 -9.176049e-01 3.101190e-01 -1.443308e+00 1.738192e+00 < Total dipole moment: 2 7.518703e-01 -2.205313e-01 -7.964606e-02 7.875827e-01 1.911064e+00 -5.605347e-01 -2.024401e-01 2.001836e+00 < Total dipole moment: 3 -3.681255e-01 6.375348e-02 3.048316e-01 4.821859e-01 -9.356819e-01 1.620452e-01 7.748049e-01 1.225594e+00 < Total dipole moment: 4 -1.289029e-01 5.217222e-02 -4.014627e-01 4.248649e-01 -3.276387e-01 1.326086e-01 -1.020417e+00 1.079899e+00 > Total dipole moment: 0 -7.278728e-04 -1.615752e-02 -8.487341e-02 8.640076e-02 -1.850068e-03 -4.106833e-02 -2.157267e-01 2.196089e-01 > Total dipole moment: 1 -3.629620e-01 1.150120e-01 -5.605163e-01 6.776044e-01 -9.225576e-01 2.923314e-01 -1.424691e+00 1.722299e+00 > Total dipole moment: 2 7.493879e-01 -2.299745e-01 -9.827746e-02 7.900183e-01 1.904755e+00 -5.845370e-01 -2.497964e-01 2.008027e+00 > Total dipole moment: 3 -3.850167e-01 4.979492e-02 3.177771e-01 5.016968e-01 -9.786150e-01 1.265661e-01 8.077089e-01 1.275186e+00 > Total dipole moment: 4 -1.162746e-01 4.290683e-02 -3.939216e-01 4.129588e-01 -2.955407e-01 1.090583e-01 -1.001249e+00 1.049637e+00 < Electronic dipole moment: 0 3.877069e-03 -8.425151e-03 -1.788210e-01 1.790613e-01 9.854527e-03 -2.141460e-02 -4.545176e-01 4.551285e-01 < Electronic dipole moment: 1 -3.610135e-01 1.220111e-01 -6.618550e-01 7.637208e-01 -9.176049e-01 3.101214e-01 -1.682268e+00 1.941185e+00 < Electronic dipole moment: 2 7.518703e-01 -2.205303e-01 -1.736599e-01 8.025586e-01 1.911064e+00 -5.605323e-01 -4.413996e-01 2.039901e+00 < Electronic dipole moment: 3 -3.681255e-01 6.375442e-02 2.108178e-01 4.289815e-01 -9.356819e-01 1.620476e-01 5.358454e-01 1.090362e+00 < Electronic dipole moment: 4 -1.289029e-01 5.217316e-02 -4.954766e-01 5.146213e-01 -3.276387e-01 1.326110e-01 -1.259376e+00 1.308037e+00 > Electronic dipole moment: 0 -7.278728e-04 -1.615658e-02 -1.788873e-01 1.796169e-01 -1.850068e-03 -4.106594e-02 -4.546862e-01 4.565407e-01 > Electronic dipole moment: 1 -3.629620e-01 1.150129e-01 -6.545302e-01 7.572180e-01 -9.225576e-01 2.923337e-01 -1.663650e+00 1.924657e+00 > Electronic dipole moment: 2 7.493879e-01 -2.299735e-01 -1.922913e-01 8.071221e-01 1.904755e+00 -5.845346e-01 -4.887559e-01 2.051500e+00 > Electronic dipole moment: 3 -3.850167e-01 4.979586e-02 2.237632e-01 4.480931e-01 -9.786150e-01 1.265685e-01 5.687495e-01 1.138939e+00 > Electronic dipole moment: 4 -1.162746e-01 4.290777e-02 -4.879354e-01 5.034301e-01 -2.955407e-01 1.090607e-01 -1.240208e+00 1.279592e+00 < Transition dipole moment: 0 -> 1 -1.167033e-01 3.750904e-01 3.501770e-01 5.262474e-01 -2.966302e-01 9.533849e-01 8.900612e-01 1.337588e+00 < Transition dipole moment: 0 -> 2 5.277442e-01 1.178533e-01 -3.904887e-02 5.421514e-01 1.341392e+00 2.995534e-01 -9.925235e-02 1.378012e+00 < Transition dipole moment: 0 -> 3 4.178107e-02 -3.778504e-01 4.029615e-01 5.539806e-01 1.061969e-01 -9.604002e-01 1.024226e+00 1.408079e+00 < Transition dipole moment: 0 -> 4 1.003970e-02 1.724657e-02 4.710944e-02 5.116189e-02 2.551838e-02 4.383642e-02 1.197403e-01 1.300406e-01 > Transition dipole moment: 0 -> 1 -1.200710e-01 3.733928e-01 3.492375e-01 5.251724e-01 -3.051901e-01 9.490700e-01 8.876735e-01 1.334855e+00 > Transition dipole moment: 0 -> 2 5.343006e-01 1.201803e-01 -3.596833e-02 5.488298e-01 1.358057e+00 3.054679e-01 -9.142240e-02 1.394987e+00 > Transition dipole moment: 0 -> 3 4.213007e-02 -3.772615e-01 4.028582e-01 5.535304e-01 1.070840e-01 -9.589032e-01 1.023963e+00 1.406934e+00 > Transition dipole moment: 0 -> 4 9.379467e-03 2.070701e-02 4.804977e-02 5.315576e-02 2.384023e-02 5.263199e-02 1.221304e-01 1.351085e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_zindos_davidsonCIS_singlet.in > temp.dat command: diff ch4_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_davidsonCIS_singlet.in > temp.dat command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -1.439579e+00 -3.917325e+01 > Energy of MO: 1 occ -9.277111e-01 -2.524451e+01 > Energy of MO: 2 occ -6.565332e-01 -1.786532e+01 > Energy of MO: 3 occ -6.488747e-01 -1.765692e+01 > Energy of MO: 4 occ -5.353483e-01 -1.456768e+01 > Energy of MO: 5 occ -5.274045e-01 -1.435152e+01 > Energy of MO: 6 occ -3.438972e-01 -9.357995e+00 > Energy of MO: 7 unocc -8.636430e-03 -2.350111e-01 > Energy of MO: 8 unocc 1.959701e-01 5.332660e+00 > Energy of MO: 9 unocc 2.039868e-01 5.550807e+00 > Energy of MO: 10 unocc 2.161698e-01 5.882326e+00 > Energy of MO: 11 unocc 2.575987e-01 7.009672e+00 > Energy of MO: 12 unocc 2.975651e-01 8.097224e+00 > Energy of MO: 13 unocc 3.046766e-01 8.290739e+00 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): -4.940778e+00 -1.344465e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): -7.904290e-01 -3.095388e-02 -1.234477e-02 7.911312e-01 -2.009071e+00 -7.867692e-02 -3.137728e-02 2.010855e+00 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): -7.627421e-01 -1.961829e-02 1.799631e-03 7.629965e-01 -1.938697e+00 -4.986473e-02 4.574208e-03 1.939344e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 6.973467e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.356074e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 5.228366e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 4.609602e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 4.729159e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 -2.762549e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 -2.653332e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 -2.563972e-02 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) > Excitation energies: 1 1.455985e-01 3.961968e+00 9.845088e-01 (6 -> 7) > Excitation energies: 2 2.935034e-01 7.986697e+00 9.720819e-01 (5 -> 7) > Excitation energies: 3 3.011990e-01 8.196107e+00 9.716150e-01 (4 -> 7) > Excitation energies: 4 3.236395e-01 8.806748e+00 9.383783e-01 (6 -> 9) > Excitation energies: 5 3.333578e-01 9.071200e+00 -9.064454e-01 (6 -> 10) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779410e-02 6.605715e-03 5.827054e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066663e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304516e-02 3.721545e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913284e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960191e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524056e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246791e-02 -1.903393e-02 2.063076e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243818e-01 > Total dipole moment: 0 -7.904290e-01 -3.095388e-02 -1.234477e-02 7.911312e-01 -2.009071e+00 -7.867692e-02 -3.137728e-02 2.010855e+00 > Total dipole moment: 1 -2.455102e+00 -3.563234e-02 -2.121949e-02 2.455453e+00 -6.240249e+00 -9.056840e-02 -5.393458e-02 6.241140e+00 > Total dipole moment: 2 -1.884802e+00 -2.477073e-01 1.519644e-02 1.901070e+00 -4.790690e+00 -6.296093e-01 3.862550e-02 4.832040e+00 > Total dipole moment: 3 -2.006652e+00 2.323874e-01 -1.811110e-02 2.020145e+00 -5.100402e+00 5.906701e-01 -4.603384e-02 5.134697e+00 > Total dipole moment: 4 -2.461550e+00 -9.357489e-02 2.534431e-02 2.463459e+00 -6.256638e+00 -2.378437e-01 6.441881e-02 6.261489e+00 > Total dipole moment: 5 -2.424757e+00 8.903636e-02 -2.326958e-02 2.426502e+00 -6.163118e+00 2.263079e-01 -5.914538e-02 6.167555e+00 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468056e-03 1.674329e-02 2.568088e-01 6.510776e-01 -1.898191e-02 4.255720e-02 6.527430e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077739e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290633e-02 4.368099e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994758e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826633e-02 3.401684e-03 2.035369e-01 5.151793e-01 -4.642838e-02 8.646220e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913049e-02 -1.242793e-02 5.867325e-01 > Electronic dipole moment: 0 -7.627421e-01 -1.961829e-02 1.799631e-03 7.629965e-01 -1.938697e+00 -4.986473e-02 4.574208e-03 1.939344e+00 > Electronic dipole moment: 1 -2.427416e+00 -2.429676e-02 -7.075092e-03 2.427547e+00 -6.169876e+00 -6.175622e-02 -1.798309e-02 6.170211e+00 > Electronic dipole moment: 2 -1.857115e+00 -2.363717e-01 2.934084e-02 1.872327e+00 -4.720317e+00 -6.007971e-01 7.457699e-02 4.758982e+00 > Electronic dipole moment: 3 -1.978965e+00 2.437230e-01 -3.966702e-03 1.993921e+00 -5.030029e+00 6.194823e-01 -1.008235e-02 5.068042e+00 > Electronic dipole moment: 4 -2.433863e+00 -8.223931e-02 3.948871e-02 2.435573e+00 -6.186265e+00 -2.090315e-01 1.003703e-01 6.190609e+00 > Electronic dipole moment: 5 -2.397070e+00 1.003719e-01 -9.125178e-03 2.399188e+00 -6.092745e+00 2.551201e-01 -2.319389e-02 6.098128e+00 < Transition dipole moment: 0 -> 1 1.816001e-02 2.201282e-02 6.006690e-01 6.013465e-01 4.615815e-02 5.595101e-02 1.526749e+00 1.528471e+00 < Transition dipole moment: 0 -> 2 7.633298e-02 6.006534e-01 -1.887069e-02 6.057783e-01 1.940191e-01 1.526709e+00 -4.796452e-02 1.539735e+00 < Transition dipole moment: 0 -> 3 -4.760346e-03 -9.783701e-03 1.725742e-03 1.101635e-02 -1.209960e-02 -2.486769e-02 4.386399e-03 2.800076e-02 < Transition dipole moment: 0 -> 4 -1.355931e-03 3.713558e-02 -9.550636e-03 3.836802e-02 -3.446432e-03 9.438925e-02 -2.427530e-02 9.752179e-02 < Transition dipole moment: 0 -> 5 7.519031e-01 -6.411531e-02 -6.697207e-03 7.546614e-01 1.911147e+00 -1.629649e-01 -1.702261e-02 1.918158e+00 < Transition dipole moment: 1 -> 2 7.490629e-04 6.052755e-05 1.267105e-04 7.621118e-04 1.903928e-03 1.538457e-04 3.220661e-04 1.937095e-03 < Transition dipole moment: 1 -> 3 1.064108e-02 1.248118e-03 1.132460e-04 1.071462e-02 2.704692e-02 3.172400e-03 2.878427e-04 2.723386e-02 < Transition dipole moment: 1 -> 4 8.775521e-04 -2.514786e-05 3.522386e-05 8.786187e-04 2.230515e-03 -6.391949e-05 8.953014e-05 2.233226e-03 < Transition dipole moment: 1 -> 5 -6.146261e-04 -9.069939e-05 -3.638265e-05 6.223466e-04 -1.562224e-03 -2.305349e-04 -9.247550e-05 1.581848e-03 < Transition dipole moment: 2 -> 3 9.023742e-05 1.726121e-04 2.839335e-05 1.968348e-04 2.293607e-04 4.387364e-04 7.216870e-05 5.003042e-04 < Transition dipole moment: 2 -> 4 1.115577e-02 1.306879e-03 1.021263e-04 1.123252e-02 2.835514e-02 3.321755e-03 2.595793e-04 2.855022e-02 < Transition dipole moment: 2 -> 5 -1.687579e-03 -8.632921e-05 -1.786755e-04 1.699206e-03 -4.289398e-03 -2.194270e-04 -4.541479e-04 4.318951e-03 < Transition dipole moment: 3 -> 4 2.342651e-03 2.314123e-04 3.784872e-04 2.384285e-03 5.954426e-03 5.881914e-04 9.620188e-04 6.060250e-03 < Transition dipole moment: 3 -> 5 -4.960806e-04 -1.399819e-04 -5.797919e-05 5.187027e-04 -1.260911e-03 -3.557987e-04 -1.473684e-04 1.318411e-03 < Transition dipole moment: 4 -> 5 -3.154455e-04 2.430731e-04 -5.979798e-05 4.026986e-04 -8.017826e-04 6.178304e-04 -1.519913e-04 1.023558e-03 > Transition dipole moment: 0 -> 1 -1.801291e-01 8.419424e-03 1.468005e-03 1.803317e-01 -4.578426e-01 2.140005e-02 3.731297e-03 4.583577e-01 > Transition dipole moment: 0 -> 2 -7.985485e-03 -1.714718e-02 3.172631e-01 3.178265e-01 -2.029708e-02 -4.358378e-02 8.064026e-01 8.078345e-01 > Transition dipole moment: 0 -> 3 -2.115057e-02 3.402872e-01 3.642104e-03 3.409633e-01 -5.375940e-02 8.649240e-01 9.257306e-03 8.666425e-01 > Transition dipole moment: 0 -> 4 -1.909586e-02 -4.752768e-03 -8.895193e-02 9.110262e-02 -4.853686e-02 -1.208033e-02 -2.260933e-01 2.315598e-01 > Transition dipole moment: 0 -> 5 6.032481e-02 1.096551e-01 -1.280588e-02 1.258067e-01 1.533304e-01 2.787155e-01 -3.254931e-02 3.197687e-01 > Transition dipole moment: 1 -> 2 1.509721e-03 -3.955271e-04 5.091804e-04 1.641635e-03 3.837329e-03 -1.005330e-03 1.294208e-03 4.172620e-03 > Transition dipole moment: 1 -> 3 3.073291e-03 1.402225e-03 5.140655e-04 3.416960e-03 7.811529e-03 3.564100e-03 1.306624e-03 8.685048e-03 > Transition dipole moment: 1 -> 4 4.561400e-03 3.808724e-04 2.884971e-03 5.410591e-03 1.159392e-02 9.680812e-04 7.332866e-03 1.375235e-02 > Transition dipole moment: 1 -> 5 -8.480202e-03 -5.345702e-03 -2.217122e-03 1.026674e-02 -2.155453e-02 -1.358742e-02 -5.635364e-03 2.609546e-02 > Transition dipole moment: 2 -> 3 -5.224906e-04 -3.932126e-03 2.421367e-06 3.966688e-03 -1.328039e-03 -9.994469e-03 6.154501e-06 1.008232e-02 > Transition dipole moment: 2 -> 4 -1.052422e-01 3.293841e-02 1.705025e-03 1.102895e-01 -2.674991e-01 8.372110e-02 4.333741e-03 2.803280e-01 > Transition dipole moment: 2 -> 5 -7.274514e-03 5.299197e-03 1.139627e-03 9.071868e-03 -1.848997e-02 1.346922e-02 2.896644e-03 2.305839e-02 > Transition dipole moment: 3 -> 4 -1.381287e-02 -7.499684e-03 -7.392396e-04 1.573490e-02 -3.510882e-02 -1.906230e-02 -1.878960e-03 3.999414e-02 > Transition dipole moment: 3 -> 5 7.520266e-02 3.136906e-02 1.211619e-03 8.149188e-02 1.911461e-01 7.973221e-02 3.079628e-03 2.071317e-01 > Transition dipole moment: 4 -> 5 1.110193e-02 -4.602317e-03 1.011972e-02 1.571124e-02 2.821831e-02 -1.169792e-02 2.572176e-02 3.993399e-02 < Ef and Eb: 1 6.346313e-01 1.726933e+01 -2.068679e-01 -5.629206e+00 < Ef and Eb: 2 6.429402e-01 1.749543e+01 -2.074109e-01 -5.643983e+00 < Ef and Eb: 3 6.599643e-01 1.795869e+01 -2.095844e-01 -5.703128e+00 < Ef and Eb: 4 6.686694e-01 1.819557e+01 -2.117335e-01 -5.761608e+00 < Ef and Eb: 5 7.082087e-01 1.927150e+01 -2.094630e-01 -5.699823e+00 > Ef and Eb: 1 3.469259e-01 9.440409e+00 -2.013274e-01 -5.478441e+00 > Ef and Eb: 2 5.242608e-01 1.426598e+01 -2.307575e-01 -6.279280e+00 > Ef and Eb: 3 5.323231e-01 1.448536e+01 -2.311241e-01 -6.289258e+00 > Ef and Eb: 4 5.498262e-01 1.496165e+01 -2.261867e-01 -6.154903e+00 > Ef and Eb: 5 5.602540e-01 1.524541e+01 -2.268962e-01 -6.174210e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_davidsonCIS_singlet.in > temp.dat command: diff c2h6_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> H2S <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < h2s_zindos_davidsonCIS_singlet.in > temp.dat command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds h2s_zindos_davidsonCIS_singlet.in > temp.dat command: diff h2s_zindos_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > ------------------------------------------------ ---------- Test of ZINDO/HF-Force ------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_force.in > temp.dat command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_force.in > temp.dat command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -1.384507e+00 -3.767466e+01 > Energy of MO: 1 occ -9.083192e-01 -2.471682e+01 > Energy of MO: 2 occ -6.814346e-01 -1.854293e+01 > Energy of MO: 3 occ -6.452300e-01 -1.755774e+01 > Energy of MO: 4 occ -5.656071e-01 -1.539107e+01 > Energy of MO: 5 occ -4.937486e-01 -1.343569e+01 > Energy of MO: 6 occ -3.462011e-01 -9.420686e+00 > Energy of MO: 7 unocc -4.040815e-02 -1.099571e+00 > Energy of MO: 8 unocc 1.511637e-01 4.113406e+00 > Energy of MO: 9 unocc 1.839838e-01 5.006493e+00 > Energy of MO: 10 unocc 2.308714e-01 6.282380e+00 > Energy of MO: 11 unocc 2.465544e-01 6.709141e+00 > Energy of MO: 12 unocc 3.292532e-01 8.959509e+00 > Energy of MO: 13 unocc 4.234655e-01 1.152317e+01 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): -4.956694e+00 -1.348796e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): 2.716686e+00 3.172133e-01 -6.461717e-01 2.810435e+00 6.905128e+00 8.062759e-01 -1.642405e+00 7.143414e+00 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): 2.744373e+00 3.285489e-01 -6.320273e-01 2.835310e+00 6.975501e+00 8.350881e-01 -1.606453e+00 7.206641e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.016685e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.576521e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 -1.667412e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.577609e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.804648e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 2.573691e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 5.619078e-04 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.883248e-02 < (inc. core rep.): -5.340728e+00 -1.453298e+02 < Total: -5.340728e+00 -1.453298e+02 > (inc. core rep.): -4.956694e+00 -1.348796e+02 > Total: -4.956694e+00 -1.348796e+02 < Energy of MO: 0 occ -1.391014e+00 -3.785171e+01 < Energy of MO: 1 occ -9.529805e-01 -2.593213e+01 < Energy of MO: 2 occ -6.905764e-01 -1.879169e+01 < Energy of MO: 3 occ -6.837020e-01 -1.860463e+01 < Energy of MO: 4 occ -5.644402e-01 -1.535932e+01 < Energy of MO: 5 occ -4.972344e-01 -1.353054e+01 < Energy of MO: 6 occ -4.889330e-01 -1.330465e+01 < Energy of MO: 7 unocc 1.399915e-01 3.809393e+00 < Energy of MO: 8 unocc 1.648571e-01 4.486026e+00 < Energy of MO: 9 unocc 2.514618e-01 6.842678e+00 < Energy of MO: 10 unocc 2.566807e-01 6.984693e+00 < Energy of MO: 11 unocc 2.619780e-01 7.128841e+00 < Energy of MO: 12 unocc 2.638420e-01 7.179565e+00 < Energy of MO: 13 unocc 3.421459e-01 9.310338e+00 > Energy of MO: 0 occ -1.391010e+00 -3.785162e+01 > Energy of MO: 1 occ -9.529728e-01 -2.593192e+01 > Energy of MO: 2 occ -6.905795e-01 -1.879178e+01 > Energy of MO: 3 occ -6.837056e-01 -1.860472e+01 > Energy of MO: 4 occ -5.644278e-01 -1.535898e+01 > Energy of MO: 5 occ -4.972406e-01 -1.353071e+01 > Energy of MO: 6 occ -4.889379e-01 -1.330478e+01 > Energy of MO: 7 unocc 1.399933e-01 3.809442e+00 > Energy of MO: 8 unocc 1.648526e-01 4.485904e+00 > Energy of MO: 9 unocc 2.514665e-01 6.842805e+00 > Energy of MO: 10 unocc 2.566816e-01 6.984718e+00 > Energy of MO: 11 unocc 2.619842e-01 7.129009e+00 > Energy of MO: 12 unocc 2.638469e-01 7.179698e+00 > Energy of MO: 13 unocc 3.421327e-01 9.309979e+00 < Electronic energy(SCF): -5.343628e+00 -1.454087e+02 > Electronic energy(SCF): -5.343677e+00 -1.454100e+02 < Core repulsion energy: 2.670720e+01 7.267458e+02 > Core repulsion energy: 2.670713e+01 7.267438e+02 < Total Dipole moment(SCF): 1.297879e-01 -2.689224e-02 -9.165854e-03 1.328612e-01 3.298880e-01 -6.835328e-02 -2.329728e-02 3.376996e-01 > Total Dipole moment(SCF): 1.299176e-01 -2.688912e-02 -9.162992e-03 1.329871e-01 3.302177e-01 -6.834533e-02 -2.329001e-02 3.380196e-01 < Electronic Dipole moment(SCF): 1.574696e-01 -1.558851e-02 4.963655e-03 1.583171e-01 4.002478e-01 -3.962206e-02 1.261636e-02 4.024020e-01 > Electronic Dipole moment(SCF): 1.576516e-01 -1.560547e-02 4.986391e-03 1.585006e-01 4.007106e-01 -3.966516e-02 1.267414e-02 4.028684e-01 < Core Dipole moment: -2.768169e-02 -1.130373e-02 -1.412951e-02 3.307103e-02 -7.035985e-02 -2.873122e-02 -3.591364e-02 8.405820e-02 > Core Dipole moment: -2.773402e-02 -1.128364e-02 -1.414938e-02 3.311648e-02 -7.049285e-02 -2.868017e-02 -3.596415e-02 8.417372e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.155543e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264910e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324052e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217656e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484601e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576882e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597877e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219385e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.156435e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.265664e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324529e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.218180e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484275e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576629e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.598426e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 2.220060e-02 < Core kinetic: 2.898606e-03 7.887572e-02 < Core repulsion: 2.670720e+01 7.267458e+02 > Core kinetic: 2.963792e-03 8.064952e-02 > Core repulsion: 2.670713e+01 7.267438e+02 < (inc. core rep.): -5.343628e+00 -1.454087e+02 < Total: -5.340730e+00 -1.453298e+02 < Error: 1.495468e-06 4.069408e-05 > (inc. core rep.): -5.343677e+00 -1.454100e+02 > Total: -5.340713e+00 -1.453294e+02 > Error: 3.840195e-01 1.044979e+01 < Atom coordinates: 0 C -1.074708e-04 3.779092e-02 -1.929271e-06 -5.687112e-05 1.999809e-02 -1.020926e-06 < Atom coordinates: 1 C 2.822980e+00 -2.834631e-02 3.779501e-03 1.493857e+00 -1.500022e-02 2.000026e-03 < Atom coordinates: 2 H -6.617651e-01 1.968069e+00 1.889737e-03 -3.501910e-01 1.041457e+00 1.000006e-03 < Atom coordinates: 3 H -6.959407e-01 -9.838952e-01 -1.739056e+00 -3.682760e-01 -5.206549e-01 -9.202687e-01 < Atom coordinates: 4 H -6.995443e-01 -9.844785e-01 1.704301e+00 -3.701829e-01 -5.209636e-01 9.018771e-01 < Atom coordinates: 5 H 3.499931e+00 9.829709e-01 -1.702613e+00 1.852084e+00 5.201658e-01 -9.009838e-01 < Atom coordinates: 6 H 3.458540e+00 9.905320e-01 1.720193e+00 1.830181e+00 5.241670e-01 9.102871e-01 < Atom coordinates: 7 H 3.515249e+00 -1.966158e+00 2.837622e-07 1.860189e+00 -1.040446e+00 1.501605e-07 > Atom coordinates: 0 C -1.371778e-04 3.780567e-02 -1.855484e-05 -7.259139e-05 2.000590e-02 -9.818801e-06 > Atom coordinates: 1 C 2.823016e+00 -2.836359e-02 3.798636e-03 1.493876e+00 -1.500937e-02 2.010152e-03 > Atom coordinates: 2 H -6.617541e-01 1.968064e+00 1.895280e-03 -3.501852e-01 1.041455e+00 1.002939e-03 > Atom coordinates: 3 H -6.959114e-01 -9.838941e-01 -1.739044e+00 -3.682604e-01 -5.206543e-01 -9.202625e-01 > Atom coordinates: 4 H -6.994942e-01 -9.844841e-01 1.704319e+00 -3.701564e-01 -5.209665e-01 9.018869e-01 > Atom coordinates: 5 H 3.499779e+00 9.830148e-01 -1.702690e+00 1.852003e+00 5.201890e-01 -9.010248e-01 > Atom coordinates: 6 H 3.458530e+00 9.905305e-01 1.720200e+00 1.830175e+00 5.241662e-01 9.102905e-01 > Atom coordinates: 7 H 3.515242e+00 -1.966161e+00 5.636886e-06 1.860186e+00 -1.040448e+00 2.982911e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965582e-04 7.459748e-01 2.121215e-03 5.273559e-04 < Atom momenta: 0 C -2.731791e-02 -9.154694e-04 -4.899474e-04 -2.276229e+00 -7.628028e-02 -4.082422e-02 < Atom momenta: 1 C 2.715035e-02 -1.056788e-04 1.253231e-05 2.262267e+00 -8.805550e-03 1.044238e-03 < Atom momenta: 2 H -7.693284e-03 1.438234e-02 2.304015e-07 -6.410328e-01 1.198389e+00 1.919790e-05 < Atom momenta: 3 H -7.087821e-03 -6.238466e-03 -1.082028e-02 -5.905834e-01 -5.198120e-01 -9.015854e-01 < Atom momenta: 4 H -7.365727e-03 -6.587728e-03 1.115944e-02 -6.137395e-01 -5.489138e-01 9.298455e-01 < Atom momenta: 5 H 7.408305e-03 6.677265e-03 -1.142875e-02 6.172873e-01 5.563743e-01 -9.522860e-01 < Atom momenta: 6 H 7.276114e-03 6.724261e-03 1.156072e-02 6.062726e-01 5.602902e-01 9.632814e-01 < Atom momenta: 7 H 7.629975e-03 -1.393652e-02 6.062677e-06 6.357576e-01 -1.161242e+00 5.051646e-04 > Atom momenta: 0 C -3.109242e-02 9.590890e-04 -2.602681e-03 -2.590735e+00 7.991483e-02 -2.168650e-01 > Atom momenta: 1 C 3.176493e-02 -2.302407e-03 2.444140e-03 2.646771e+00 -1.918450e-01 2.036547e-01 > Atom momenta: 2 H -7.575726e-03 1.433525e-02 5.938507e-05 -6.312374e-01 1.194466e+00 4.948183e-03 > Atom momenta: 3 H -6.774628e-03 -6.227241e-03 -1.069710e-02 -5.644870e-01 -5.188767e-01 -8.913218e-01 > Atom momenta: 4 H -6.832045e-03 -6.646811e-03 1.135789e-02 -5.692712e-01 -5.538368e-01 9.463814e-01 > Atom momenta: 5 H 5.787293e-03 7.145245e-03 -1.225417e-02 4.822186e-01 5.953682e-01 -1.021062e+00 > Atom momenta: 6 H 7.162305e-03 6.708290e-03 1.162945e-02 5.967897e-01 5.589595e-01 9.690090e-01 > Atom momenta: 7 H 7.560299e-03 -1.397142e-02 6.307623e-05 6.299520e-01 -1.164150e+00 5.255744e-03 < Energy of MO: 0 occ -1.390017e+00 -3.782458e+01 < Energy of MO: 1 occ -9.524260e-01 -2.591704e+01 < Energy of MO: 2 occ -6.903200e-01 -1.878471e+01 < Energy of MO: 3 occ -6.834520e-01 -1.859783e+01 < Energy of MO: 4 occ -5.644549e-01 -1.535972e+01 < Energy of MO: 5 occ -4.971838e-01 -1.352917e+01 < Energy of MO: 6 occ -4.888865e-01 -1.330339e+01 < Energy of MO: 7 unocc 1.396548e-01 3.800232e+00 < Energy of MO: 8 unocc 1.644902e-01 4.476043e+00 < Energy of MO: 9 unocc 2.511164e-01 6.833281e+00 < Energy of MO: 10 unocc 2.563133e-01 6.974695e+00 < Energy of MO: 11 unocc 2.615759e-01 7.117898e+00 < Energy of MO: 12 unocc 2.634891e-01 7.169960e+00 < Energy of MO: 13 unocc 3.419430e-01 9.304817e+00 > Energy of MO: 0 occ -1.390010e+00 -3.782440e+01 > Energy of MO: 1 occ -9.524101e-01 -2.591661e+01 > Energy of MO: 2 occ -6.903259e-01 -1.878487e+01 > Energy of MO: 3 occ -6.834590e-01 -1.859802e+01 > Energy of MO: 4 occ -5.644297e-01 -1.535904e+01 > Energy of MO: 5 occ -4.971960e-01 -1.352950e+01 > Energy of MO: 6 occ -4.888962e-01 -1.330365e+01 > Energy of MO: 7 unocc 1.396588e-01 3.800340e+00 > Energy of MO: 8 unocc 1.644816e-01 4.475808e+00 > Energy of MO: 9 unocc 2.511260e-01 6.833540e+00 > Energy of MO: 10 unocc 2.563153e-01 6.974751e+00 > Energy of MO: 11 unocc 2.615886e-01 7.118245e+00 > Energy of MO: 12 unocc 2.634990e-01 7.170231e+00 > Energy of MO: 13 unocc 3.419171e-01 9.304112e+00 < Electronic energy(SCF): -5.352305e+00 -1.456448e+02 > Electronic energy(SCF): -5.352403e+00 -1.456475e+02 < Core repulsion energy: 2.668887e+01 7.262468e+02 > Core repulsion energy: 2.668872e+01 7.262427e+02 < Total Dipole moment(SCF): 1.298229e-01 -2.686230e-02 -9.149921e-03 1.328883e-01 3.299770e-01 -6.827717e-02 -2.325678e-02 3.377684e-01 > Total Dipole moment(SCF): 1.300815e-01 -2.685577e-02 -9.144444e-03 1.331392e-01 3.306341e-01 -6.826057e-02 -2.324286e-02 3.384061e-01 < Electronic Dipole moment(SCF): 1.574890e-01 -1.565399e-02 4.934975e-03 1.583419e-01 4.002971e-01 -3.978849e-02 1.254346e-02 4.024652e-01 > Electronic Dipole moment(SCF): 1.578522e-01 -1.568762e-02 4.980197e-03 1.587080e-01 4.012203e-01 -3.987395e-02 1.265840e-02 4.033955e-01 < Core Dipole moment: -2.766603e-02 -1.120831e-02 -1.408490e-02 3.300636e-02 -7.032004e-02 -2.848868e-02 -3.580024e-02 8.389381e-02 > Core Dipole moment: -2.777073e-02 -1.116815e-02 -1.412464e-02 3.309753e-02 -7.058618e-02 -2.838662e-02 -3.590126e-02 8.412556e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.138143e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.246807e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317345e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.212612e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.478903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.570888e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.591677e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213525e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.139902e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.248292e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.318310e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.213651e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.478262e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.570378e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.592738e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 2.214855e-02 < Core kinetic: 1.157056e-02 3.148536e-01 < Core repulsion: 2.668887e+01 7.262468e+02 > Core kinetic: 1.168481e-02 3.179624e-01 > Core repulsion: 2.668872e+01 7.262427e+02 < (inc. core rep.): -5.352305e+00 -1.456448e+02 < Total: -5.340734e+00 -1.453299e+02 < Error: 5.952526e-06 1.619778e-04 > (inc. core rep.): -5.352403e+00 -1.456475e+02 > Total: -5.340718e+00 -1.453295e+02 > Error: 3.840240e-01 1.044991e+01 < Atom coordinates: 0 C -4.298900e-04 3.778012e-02 -7.710089e-06 -2.274880e-04 1.999238e-02 -4.080003e-06 < Atom coordinates: 1 C 2.823300e+00 -2.834756e-02 3.779650e-03 1.494026e+00 -1.500088e-02 2.000104e-03 < Atom coordinates: 2 H -6.628473e-01 1.970092e+00 1.889769e-03 -3.507637e-01 1.042528e+00 1.000023e-03 < Atom coordinates: 3 H -6.969378e-01 -9.847727e-01 -1.740578e+00 -3.688036e-01 -5.211193e-01 -9.210741e-01 < Atom coordinates: 4 H -7.005804e-01 -9.854052e-01 1.705870e+00 -3.707312e-01 -5.214539e-01 9.027078e-01 < Atom coordinates: 5 H 3.500974e+00 9.839102e-01 -1.704220e+00 1.852635e+00 5.206628e-01 -9.018345e-01 < Atom coordinates: 6 H 3.459564e+00 9.914779e-01 1.721819e+00 1.830722e+00 5.246675e-01 9.111476e-01 < Atom coordinates: 7 H 3.516322e+00 -1.968118e+00 1.137274e-06 1.860757e+00 -1.041483e+00 6.018194e-07 > Atom coordinates: 0 C -4.892879e-04 3.780962e-02 -4.095726e-05 -2.589200e-04 2.000799e-02 -2.167365e-05 > Atom coordinates: 1 C 2.823373e+00 -2.838212e-02 3.817915e-03 1.494065e+00 -1.501917e-02 2.020353e-03 > Atom coordinates: 2 H -6.628253e-01 1.970083e+00 1.900866e-03 -3.507520e-01 1.042523e+00 1.005895e-03 > Atom coordinates: 3 H -6.968790e-01 -9.847706e-01 -1.740555e+00 -3.687725e-01 -5.211182e-01 -9.210619e-01 > Atom coordinates: 4 H -7.004803e-01 -9.854162e-01 1.705908e+00 -3.706782e-01 -5.214598e-01 9.027275e-01 > Atom coordinates: 5 H 3.500669e+00 9.839980e-01 -1.704375e+00 1.852474e+00 5.207093e-01 -9.019164e-01 > Atom coordinates: 6 H 3.459542e+00 9.914749e-01 1.721832e+00 1.830711e+00 5.246659e-01 9.111544e-01 > Atom coordinates: 7 H 3.516309e+00 -1.968125e+00 1.183222e-05 1.860750e+00 -1.041487e+00 6.261343e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 < Atom momenta: 0 C -5.463745e-02 -1.824757e-03 -9.781229e-04 -4.552594e+00 -1.520455e-01 -8.150081e-02 < Atom momenta: 1 C 5.430286e-02 -2.130268e-04 2.531440e-05 4.524714e+00 -1.775018e-02 2.109289e-03 < Atom momenta: 2 H -1.537150e-02 2.872829e-02 4.761692e-07 -1.280810e+00 2.393747e+00 3.967617e-05 < Atom momenta: 3 H -1.416375e-02 -1.246290e-02 -2.161666e-02 -1.180176e+00 -1.038455e+00 -1.801180e+00 < Atom momenta: 4 H -1.471850e-02 -1.316004e-02 2.229326e-02 -1.226400e+00 -1.096543e+00 1.857556e+00 < Atom momenta: 5 H 1.480349e-02 1.333870e-02 -2.283071e-02 1.233481e+00 1.111430e+00 -1.902339e+00 < Atom momenta: 6 H 1.453958e-02 1.343247e-02 2.309427e-02 1.211492e+00 1.119243e+00 1.924300e+00 < Atom momenta: 7 H 1.524528e-02 -2.783874e-02 1.217338e-05 1.270293e+00 -2.319626e+00 1.014331e-03 > Atom momenta: 0 C -5.840890e-02 4.935065e-05 -3.090099e-03 -4.866845e+00 4.112078e-03 -2.574785e-01 > Atom momenta: 1 C 5.891547e-02 -2.408952e-03 2.456103e-03 4.909055e+00 -2.007227e-01 2.046515e-01 > Atom momenta: 2 H -1.525409e-02 2.868220e-02 5.980818e-05 -1.271027e+00 2.389907e+00 4.983438e-03 > Atom momenta: 3 H -1.385073e-02 -1.245233e-02 -2.149428e-02 -1.154094e+00 -1.037574e+00 -1.790982e+00 > Atom momenta: 4 H -1.418439e-02 -1.321904e-02 2.249161e-02 -1.181896e+00 -1.101459e+00 1.874084e+00 > Atom momenta: 5 H 1.318111e-02 1.380624e-02 -2.365538e-02 1.098298e+00 1.150387e+00 -1.971053e+00 > Atom momenta: 6 H 1.442578e-02 1.341687e-02 2.316323e-02 1.202009e+00 1.117943e+00 1.930045e+00 > Atom momenta: 7 H 1.517574e-02 -2.787434e-02 6.900733e-05 1.264499e+00 -2.322593e+00 5.749945e-03 < Energy of MO: 0 occ -1.388361e+00 -3.777954e+01 < Energy of MO: 1 occ -9.515045e-01 -2.589196e+01 < Energy of MO: 2 occ -6.898921e-01 -1.877307e+01 < Energy of MO: 3 occ -6.830351e-01 -1.858648e+01 < Energy of MO: 4 occ -5.644784e-01 -1.536036e+01 < Energy of MO: 5 occ -4.970986e-01 -1.352685e+01 < Energy of MO: 6 occ -4.888082e-01 -1.330125e+01 < Energy of MO: 7 unocc 1.390935e-01 3.784957e+00 < Energy of MO: 8 unocc 1.638792e-01 4.459416e+00 < Energy of MO: 9 unocc 2.505408e-01 6.817617e+00 < Energy of MO: 10 unocc 2.557026e-01 6.958079e+00 < Energy of MO: 11 unocc 2.609057e-01 7.099662e+00 < Energy of MO: 12 unocc 2.629027e-01 7.154003e+00 < Energy of MO: 13 unocc 3.416053e-01 9.295628e+00 > Energy of MO: 0 occ -1.388351e+00 -3.777925e+01 > Energy of MO: 1 occ -9.514808e-01 -2.589132e+01 > Energy of MO: 2 occ -6.899009e-01 -1.877331e+01 > Energy of MO: 3 occ -6.830455e-01 -1.858676e+01 > Energy of MO: 4 occ -5.644408e-01 -1.535934e+01 > Energy of MO: 5 occ -4.971168e-01 -1.352735e+01 > Energy of MO: 6 occ -4.888226e-01 -1.330165e+01 > Energy of MO: 7 unocc 1.390995e-01 3.785119e+00 > Energy of MO: 8 unocc 1.638663e-01 4.459064e+00 > Energy of MO: 9 unocc 2.505553e-01 6.818011e+00 > Energy of MO: 10 unocc 2.557055e-01 6.958158e+00 > Energy of MO: 11 unocc 2.609250e-01 7.100186e+00 > Energy of MO: 12 unocc 2.629175e-01 7.154406e+00 > Energy of MO: 13 unocc 3.415665e-01 9.294571e+00 < Electronic energy(SCF): -5.366686e+00 -1.460361e+02 > Electronic energy(SCF): -5.366833e+00 -1.460401e+02 < Core repulsion energy: 2.665841e+01 7.254182e+02 > Core repulsion energy: 2.665819e+01 7.254120e+02 < Total Dipole moment(SCF): 1.298812e-01 -2.681185e-02 -9.123130e-03 1.329332e-01 3.301252e-01 -6.814894e-02 -2.318869e-02 3.378826e-01 > Total Dipole moment(SCF): 1.302687e-01 -2.680200e-02 -9.115017e-03 1.333093e-01 3.311101e-01 -6.812389e-02 -2.316807e-02 3.388385e-01 < Electronic Dipole moment(SCF): 1.575212e-01 -1.576211e-02 4.887621e-03 1.583833e-01 4.003790e-01 -4.006329e-02 1.242310e-02 4.025702e-01 > Electronic Dipole moment(SCF): 1.580659e-01 -1.581245e-02 4.955344e-03 1.589321e-01 4.017634e-01 -4.019125e-02 1.259523e-02 4.039651e-01 < Core Dipole moment: -2.763998e-02 -1.104974e-02 -1.401075e-02 3.289934e-02 -7.025384e-02 -2.808564e-02 -3.561178e-02 8.362180e-02 > Core Dipole moment: -2.779716e-02 -1.098954e-02 -1.407036e-02 3.303675e-02 -7.065334e-02 -2.793264e-02 -3.576330e-02 8.397107e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.109287e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.216784e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.306217e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.204253e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.469453e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.560947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.581391e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.203809e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.111926e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.219012e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.307669e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.205812e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.468486e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.560176e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.582987e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 2.205809e-02 < Core kinetic: 2.594474e-02 7.059980e-01 < Core repulsion: 2.665841e+01 7.254182e+02 > Core kinetic: 2.610820e-02 7.104459e-01 > Core repulsion: 2.665819e+01 7.254120e+02 < (inc. core rep.): -5.366686e+00 -1.460361e+02 < Total: -5.340741e+00 -1.453301e+02 < Error: 1.328070e-05 3.613892e-04 > (inc. core rep.): -5.366833e+00 -1.460401e+02 > Total: -5.340725e+00 -1.453297e+02 > Error: 3.840313e-01 1.045011e+01 < Atom coordinates: 0 C -9.672766e-04 3.776220e-02 -1.732157e-05 -5.118607e-04 1.998290e-02 -9.166178e-06 < Atom coordinates: 1 C 2.823834e+00 -2.834966e-02 3.779900e-03 1.494309e+00 -1.500199e-02 2.000237e-03 < Atom coordinates: 2 H -6.646486e-01 1.973458e+00 1.889826e-03 -3.517169e-01 1.044309e+00 1.000053e-03 < Atom coordinates: 3 H -6.985977e-01 -9.862331e-01 -1.743111e+00 -3.696820e-01 -5.218921e-01 -9.224145e-01 < Atom coordinates: 4 H -7.023052e-01 -9.869471e-01 1.708483e+00 -3.716439e-01 -5.222699e-01 9.040901e-01 < Atom coordinates: 5 H 3.502708e+00 9.854731e-01 -1.706895e+00 1.853553e+00 5.214899e-01 -9.032501e-01 < Atom coordinates: 6 H 3.461268e+00 9.930518e-01 1.724525e+00 1.831624e+00 5.255004e-01 9.125795e-01 < Atom coordinates: 7 H 3.518108e+00 -1.971380e+00 2.567318e-06 1.861703e+00 -1.043210e+00 1.358566e-06 > Atom coordinates: 0 C -1.056333e-03 3.780644e-02 -6.718239e-05 -5.589874e-04 2.000631e-02 -3.555139e-05 > Atom coordinates: 1 C 2.823943e+00 -2.840150e-02 3.837287e-03 1.494366e+00 -1.502943e-02 2.030605e-03 > Atom coordinates: 2 H -6.646155e-01 1.973445e+00 1.906499e-03 -3.516994e-01 1.044302e+00 1.008876e-03 > Atom coordinates: 3 H -6.985096e-01 -9.862300e-01 -1.743076e+00 -3.696353e-01 -5.218904e-01 -9.223962e-01 > Atom coordinates: 4 H -7.021550e-01 -9.869638e-01 1.708538e+00 -3.715644e-01 -5.222787e-01 9.041196e-01 > Atom coordinates: 5 H 3.502252e+00 9.856047e-01 -1.707127e+00 1.853312e+00 5.215595e-01 -9.033730e-01 > Atom coordinates: 6 H 3.461236e+00 9.930474e-01 1.724545e+00 1.831607e+00 5.254980e-01 9.125898e-01 > Atom coordinates: 7 H 3.518089e+00 -1.971390e+00 1.858170e-05 1.861692e+00 -1.043215e+00 9.833013e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008520e-03 9.965596e-04 7.459748e-01 2.121218e-03 5.273566e-04 < Atom momenta: 0 C -8.196009e-02 -2.721782e-03 -1.462779e-03 -6.829217e+00 -2.267889e-01 -1.218842e-01 < Atom momenta: 1 C 8.145952e-02 -3.236806e-04 3.859161e-05 6.787507e+00 -2.697026e-02 3.215595e-03 < Atom momenta: 2 H -2.301974e-02 4.300183e-02 7.522550e-07 -1.918089e+00 3.583071e+00 6.268066e-05 < Atom momenta: 3 H -2.121597e-02 -1.865940e-02 -3.236547e-02 -1.767793e+00 -1.554770e+00 -2.696810e+00 < Atom momenta: 4 H -2.204547e-02 -1.970166e-02 3.337607e-02 -1.836910e+00 -1.641615e+00 2.781018e+00 < Atom momenta: 5 H 2.217253e-02 1.996862e-02 -3.417930e-02 1.847497e+00 1.663859e+00 -2.847946e+00 < Atom momenta: 6 H 2.177787e-02 2.010875e-02 3.457375e-02 1.814612e+00 1.675535e+00 2.880812e+00 < Atom momenta: 7 H 2.283136e-02 -4.167268e-02 1.837989e-05 1.902393e+00 -3.472322e+00 1.531481e-03 > Atom momenta: 0 C -8.572642e-02 -8.484157e-04 -3.573499e-03 -7.143042e+00 -7.069312e-02 -2.977571e-01 > Atom momenta: 1 C 8.606885e-02 -2.518278e-03 2.468023e-03 7.171574e+00 -2.098322e-01 2.056448e-01 > Atom momenta: 2 H -2.290256e-02 4.295740e-02 6.037746e-05 -1.908326e+00 3.579369e+00 5.030872e-03 > Atom momenta: 3 H -2.090324e-02 -1.864991e-02 -3.224439e-02 -1.741735e+00 -1.553979e+00 -2.686722e+00 > Atom momenta: 4 H -2.151065e-02 -1.976052e-02 3.357425e-02 -1.792347e+00 -1.646519e+00 2.797530e+00 > Atom momenta: 5 H 2.054789e-02 2.043544e-02 -3.500274e-02 1.712126e+00 1.702756e+00 -2.916558e+00 > Atom momenta: 6 H 2.166408e-02 2.009374e-02 3.464307e-02 1.805131e+00 1.674285e+00 2.886588e+00 > Atom momenta: 7 H 2.276207e-02 -4.170947e-02 7.491632e-05 1.896619e+00 -3.475387e+00 6.242304e-03 < Energy of MO: 0 occ -1.386055e+00 -3.771679e+01 < Energy of MO: 1 occ -9.502190e-01 -2.585698e+01 < Energy of MO: 2 occ -6.892916e-01 -1.875673e+01 < Energy of MO: 3 occ -6.824502e-01 -1.857056e+01 < Energy of MO: 4 occ -5.645091e-01 -1.536120e+01 < Energy of MO: 5 occ -4.969771e-01 -1.352354e+01 < Energy of MO: 6 occ -4.886968e-01 -1.329822e+01 < Energy of MO: 7 unocc 1.383087e-01 3.763600e+00 < Energy of MO: 8 unocc 1.630255e-01 4.436185e+00 < Energy of MO: 9 unocc 2.497349e-01 6.795688e+00 < Energy of MO: 10 unocc 2.548516e-01 6.934920e+00 < Energy of MO: 11 unocc 2.599680e-01 7.074147e+00 < Energy of MO: 12 unocc 2.620853e-01 7.131762e+00 < Energy of MO: 13 unocc 3.411339e-01 9.282801e+00 > Energy of MO: 0 occ -1.386041e+00 -3.771640e+01 > Energy of MO: 1 occ -9.501877e-01 -2.585613e+01 > Energy of MO: 2 occ -6.893033e-01 -1.875705e+01 > Energy of MO: 3 occ -6.824640e-01 -1.857094e+01 > Energy of MO: 4 occ -5.644589e-01 -1.535983e+01 > Energy of MO: 5 occ -4.970014e-01 -1.352421e+01 > Energy of MO: 6 occ -4.887159e-01 -1.329874e+01 > Energy of MO: 7 unocc 1.383165e-01 3.763814e+00 > Energy of MO: 8 unocc 1.630082e-01 4.435716e+00 > Energy of MO: 9 unocc 2.497545e-01 6.796221e+00 > Energy of MO: 10 unocc 2.548551e-01 6.935016e+00 > Energy of MO: 11 unocc 2.599939e-01 7.074850e+00 > Energy of MO: 12 unocc 2.621049e-01 7.132294e+00 > Energy of MO: 13 unocc 3.410822e-01 9.281393e+00 < Electronic energy(SCF): -5.386656e+00 -1.465795e+02 > Electronic energy(SCF): -5.386852e+00 -1.465849e+02 < Core repulsion energy: 2.661601e+01 7.242642e+02 > Core repulsion energy: 2.661571e+01 7.242560e+02 < Total Dipole moment(SCF): 1.299638e-01 -2.673946e-02 -9.084811e-03 1.329967e-01 3.303350e-01 -6.796493e-02 -2.309129e-02 3.380439e-01 > Total Dipole moment(SCF): 1.304797e-01 -2.672616e-02 -9.074228e-03 1.334975e-01 3.316465e-01 -6.793114e-02 -2.306439e-02 3.393169e-01 < Electronic Dipole moment(SCF): 1.575674e-01 -1.591073e-02 4.822575e-03 1.584421e-01 4.004965e-01 -4.044106e-02 1.225776e-02 4.027197e-01 > Electronic Dipole moment(SCF): 1.582931e-01 -1.597763e-02 4.912627e-03 1.591733e-01 4.023411e-01 -4.061110e-02 1.248665e-02 4.045783e-01 < Core Dipole moment: -2.760364e-02 -1.082872e-02 -1.390739e-02 3.275114e-02 -7.016146e-02 -2.752387e-02 -3.534906e-02 8.324512e-02 > Core Dipole moment: -2.781341e-02 -1.074853e-02 -1.398685e-02 3.293553e-02 -7.069466e-02 -2.732004e-02 -3.555104e-02 8.371377e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.069318e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.175206e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.290812e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.192672e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.456361e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.547174e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.567138e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.190367e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.072835e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.178180e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.292748e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.194750e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.455066e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.546145e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.569269e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 2.193038e-02 < Core kinetic: 4.590410e-02 1.249124e+00 < Core repulsion: 2.661601e+01 7.242642e+02 > Core kinetic: 4.611697e-02 1.254917e+00 > Core repulsion: 2.661571e+01 7.242560e+02 < (inc. core rep.): -5.386656e+00 -1.465795e+02 < Total: -5.340752e+00 -1.453304e+02 < Error: 2.333351e-05 6.349421e-04 > (inc. core rep.): -5.386852e+00 -1.465849e+02 > Total: -5.340735e+00 -1.453300e+02 > Error: 3.840413e-01 1.045038e+01 < Atom coordinates: 0 C -1.719660e-03 3.773729e-02 -3.072921e-05 -9.100050e-04 1.996971e-02 -1.626120e-05 < Atom coordinates: 1 C 2.824582e+00 -2.835265e-02 3.780257e-03 1.494704e+00 -1.500358e-02 2.000426e-03 < Atom coordinates: 2 H -6.671655e-01 1.978158e+00 1.889910e-03 -3.530488e-01 1.046796e+00 1.000098e-03 < Atom coordinates: 3 H -7.009176e-01 -9.882730e-01 -1.746649e+00 -3.709096e-01 -5.229715e-01 -9.242869e-01 < Atom coordinates: 4 H -7.047158e-01 -9.891009e-01 1.712131e+00 -3.729195e-01 -5.234096e-01 9.060209e-01 < Atom coordinates: 5 H 3.505133e+00 9.876560e-01 -1.710632e+00 1.854836e+00 5.226450e-01 -9.052273e-01 < Atom coordinates: 6 H 3.463649e+00 9.952500e-01 1.728305e+00 1.832884e+00 5.266636e-01 9.145796e-01 < Atom coordinates: 7 H 3.520605e+00 -1.975936e+00 4.585086e-06 1.863024e+00 -1.045620e+00 2.426323e-06 > Atom coordinates: 0 C -1.838327e-03 3.779626e-02 -9.719186e-05 -9.728008e-04 2.000092e-02 -5.143172e-05 > Atom coordinates: 1 C 2.824727e+00 -2.842175e-02 3.856753e-03 1.494781e+00 -1.504014e-02 2.040906e-03 > Atom coordinates: 2 H -6.671215e-01 1.978141e+00 1.912192e-03 -3.530255e-01 1.046787e+00 1.011888e-03 > Atom coordinates: 3 H -7.008002e-01 -9.882691e-01 -1.746603e+00 -3.708475e-01 -5.229695e-01 -9.242626e-01 > Atom coordinates: 4 H -7.045154e-01 -9.891230e-01 1.712206e+00 -3.728135e-01 -5.234214e-01 9.060602e-01 > Atom coordinates: 5 H 3.504524e+00 9.878314e-01 -1.710941e+00 1.854514e+00 5.227378e-01 -9.053910e-01 > Atom coordinates: 6 H 3.463606e+00 9.952442e-01 1.728331e+00 1.832861e+00 5.266605e-01 9.145933e-01 > Atom coordinates: 7 H 3.520579e+00 -1.975949e+00 2.588548e-05 1.863010e+00 -1.045627e+00 1.369801e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965626e-04 7.459748e-01 2.121219e-03 5.273582e-04 > Center of Mass: 1.409688e+00 4.008525e-03 9.965611e-04 7.459748e-01 2.121220e-03 5.273574e-04 < Atom momenta: 0 C -1.092870e-01 -3.600646e-03 -1.942215e-03 -9.106192e+00 -3.000191e-01 -1.618325e-01 < Atom momenta: 1 C 1.086220e-01 -4.392142e-04 5.260368e-05 9.050782e+00 -3.659695e-02 4.383132e-03 < Atom momenta: 2 H -3.062331e-02 5.716767e-02 1.072839e-06 -2.551647e+00 4.763421e+00 8.939290e-05 < Atom momenta: 3 H -2.823287e-02 -2.481429e-02 -4.304342e-02 -2.352467e+00 -2.067618e+00 -3.586536e+00 < Atom momenta: 4 H -2.933399e-02 -2.619758e-02 4.438296e-02 -2.444216e+00 -2.182879e+00 3.698152e+00 < Atom momenta: 5 H 2.950262e-02 2.655164e-02 -4.544848e-02 2.458267e+00 2.212381e+00 -3.786935e+00 < Atom momenta: 6 H 2.897862e-02 2.673747e-02 4.597275e-02 2.414606e+00 2.227865e+00 3.830619e+00 < Atom momenta: 7 H 3.037393e-02 -5.540505e-02 2.472815e-05 2.530868e+00 -4.616553e+00 2.060440e-03 > Atom momenta: 0 C -1.130461e-01 -1.728306e-03 -4.051191e-03 -9.419420e+00 -1.440088e-01 -3.375602e-01 > Atom momenta: 1 C 1.132267e-01 -2.631973e-03 2.480156e-03 9.434463e+00 -2.193057e-01 2.066557e-01 > Atom momenta: 2 H -3.050646e-02 5.712554e-02 6.110424e-05 -2.541911e+00 4.759910e+00 5.091430e-03 > Atom momenta: 3 H -2.792055e-02 -2.480630e-02 -4.292416e-02 -2.326443e+00 -2.066952e+00 -3.576599e+00 > Atom momenta: 4 H -2.879819e-02 -2.625625e-02 4.458089e-02 -2.399572e+00 -2.187767e+00 3.714644e+00 > Atom momenta: 5 H 2.787485e-02 2.701745e-02 -4.627022e-02 2.322635e+00 2.251194e+00 -3.855405e+00 > Atom momenta: 6 H 2.886485e-02 2.672330e-02 4.604257e-02 2.405125e+00 2.226684e+00 3.836436e+00 > Atom momenta: 7 H 3.030497e-02 -5.544346e-02 8.085106e-05 2.525122e+00 -4.619754e+00 6.736809e-03 < Energy of MO: 0 occ -1.383110e+00 -3.763664e+01 < Energy of MO: 1 occ -9.485747e-01 -2.581224e+01 < Energy of MO: 2 occ -6.885172e-01 -1.873566e+01 < Energy of MO: 3 occ -6.816965e-01 -1.855006e+01 < Energy of MO: 4 occ -5.645448e-01 -1.536217e+01 < Energy of MO: 5 occ -4.968174e-01 -1.351920e+01 < Energy of MO: 6 occ -4.885505e-01 -1.329424e+01 < Energy of MO: 7 unocc 1.373007e-01 3.736173e+00 < Energy of MO: 8 unocc 1.619305e-01 4.406387e+00 < Energy of MO: 9 unocc 2.486987e-01 6.767491e+00 < Energy of MO: 10 unocc 2.537639e-01 6.905322e+00 < Energy of MO: 11 unocc 2.587639e-01 7.041379e+00 < Energy of MO: 12 unocc 2.610402e-01 7.103324e+00 < Energy of MO: 13 unocc 3.405299e-01 9.266366e+00 > Energy of MO: 0 occ -1.383092e+00 -3.763616e+01 > Energy of MO: 1 occ -9.485358e-01 -2.581118e+01 > Energy of MO: 2 occ -6.885318e-01 -1.873605e+01 > Energy of MO: 3 occ -6.817137e-01 -1.855052e+01 > Energy of MO: 4 occ -5.644821e-01 -1.536046e+01 > Energy of MO: 5 occ -4.968478e-01 -1.352002e+01 > Energy of MO: 6 occ -4.885743e-01 -1.329489e+01 > Energy of MO: 7 unocc 1.373105e-01 3.736439e+00 > Energy of MO: 8 unocc 1.619089e-01 4.405801e+00 > Energy of MO: 9 unocc 2.487237e-01 6.768171e+00 > Energy of MO: 10 unocc 2.537677e-01 6.905427e+00 > Energy of MO: 11 unocc 2.587964e-01 7.042264e+00 > Energy of MO: 12 unocc 2.610643e-01 7.103979e+00 > Energy of MO: 13 unocc 3.404654e-01 9.264609e+00 < Electronic energy(SCF): -5.412052e+00 -1.472706e+02 > Electronic energy(SCF): -5.412298e+00 -1.472773e+02 < Core repulsion energy: 2.656187e+01 7.227909e+02 > Core repulsion energy: 2.656149e+01 7.227807e+02 < Total Dipole moment(SCF): 1.300711e-01 -2.664367e-02 -9.034304e-03 1.330789e-01 3.306078e-01 -6.772146e-02 -2.296291e-02 3.382529e-01 > Total Dipole moment(SCF): 1.307149e-01 -2.662681e-02 -9.021433e-03 1.337040e-01 3.322442e-01 -6.767860e-02 -2.293020e-02 3.398417e-01 < Electronic Dipole moment(SCF): 1.576282e-01 -1.609745e-02 4.740927e-03 1.585189e-01 4.006510e-01 -4.091565e-02 1.205024e-02 4.029150e-01 > Electronic Dipole moment(SCF): 1.585346e-01 -1.618073e-02 4.853114e-03 1.594320e-01 4.029547e-01 -4.112731e-02 1.233539e-02 4.052359e-01 < Core Dipole moment: -2.755710e-02 -1.054621e-02 -1.377523e-02 3.256337e-02 -7.004317e-02 -2.680581e-02 -3.501315e-02 8.276785e-02 > Core Dipole moment: -2.781966e-02 -1.044608e-02 -1.387455e-02 3.279569e-02 -7.071053e-02 -2.655129e-02 -3.526559e-02 8.335834e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.018607e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.122458e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.271270e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.177981e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.439746e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.529694e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.549040e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.173332e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.022998e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.126180e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.273692e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.180576e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.438118e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.528405e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.551710e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 2.176678e-02 < Core kinetic: 7.128787e-02 1.939857e+00 < Core repulsion: 2.656187e+01 7.227909e+02 > Core kinetic: 7.155041e-02 1.947001e+00 > Core repulsion: 2.656149e+01 7.227807e+02 < (inc. core rep.): -5.412052e+00 -1.472706e+02 < Total: -5.340764e+00 -1.453308e+02 < Error: 3.591498e-05 9.773042e-04 > (inc. core rep.): -5.412298e+00 -1.472773e+02 > Total: -5.340748e+00 -1.453303e+02 > Error: 3.840539e-01 1.045072e+01 < Atom coordinates: 0 C -2.687078e-03 3.770554e-02 -4.788536e-05 -1.421940e-03 1.995291e-02 -2.533984e-05 < Atom coordinates: 1 C 2.825544e+00 -2.835657e-02 3.780728e-03 1.495213e+00 -1.500565e-02 2.000675e-03 < Atom coordinates: 2 H -6.703931e-01 1.984182e+00 1.890027e-03 -3.547567e-01 1.049984e+00 1.000159e-03 < Atom coordinates: 3 H -7.038938e-01 -9.908879e-01 -1.751185e+00 -3.724845e-01 -5.243553e-01 -9.266872e-01 < Atom coordinates: 4 H -7.078079e-01 -9.918615e-01 1.716808e+00 -3.745558e-01 -5.248705e-01 9.084958e-01 < Atom coordinates: 5 H 3.508243e+00 9.904538e-01 -1.715421e+00 1.856482e+00 5.241256e-01 -9.077616e-01 < Atom coordinates: 6 H 3.466704e+00 9.980674e-01 1.733149e+00 1.834501e+00 5.281545e-01 9.171431e-01 < Atom coordinates: 7 H 3.523806e+00 -1.981774e+00 7.205974e-06 1.864718e+00 -1.048709e+00 3.813237e-06 > Atom coordinates: 0 C -2.835291e-03 3.777925e-02 -1.309342e-04 -1.500371e-03 1.999192e-02 -6.928740e-05 > Atom coordinates: 1 C 2.825725e+00 -2.844292e-02 3.876316e-03 1.495309e+00 -1.505134e-02 2.051258e-03 > Atom coordinates: 2 H -6.703381e-01 1.984161e+00 1.917961e-03 -3.547277e-01 1.049973e+00 1.014941e-03 > Atom coordinates: 3 H -7.037471e-01 -9.908833e-01 -1.751128e+00 -3.724069e-01 -5.243529e-01 -9.266571e-01 > Atom coordinates: 4 H -7.075572e-01 -9.918891e-01 1.716901e+00 -3.744231e-01 -5.248851e-01 9.085450e-01 > Atom coordinates: 5 H 3.507481e+00 9.906728e-01 -1.715807e+00 1.856079e+00 5.242415e-01 -9.079660e-01 > Atom coordinates: 6 H 3.466650e+00 9.980603e-01 1.733182e+00 1.834472e+00 5.281507e-01 9.171603e-01 > Atom coordinates: 7 H 3.523774e+00 -1.981791e+00 3.374824e-05 1.864701e+00 -1.048718e+00 1.785880e-05 < Center of Mass: 1.409688e+00 4.008529e-03 9.965650e-04 7.459748e-01 2.121222e-03 5.273595e-04 > Center of Mass: 1.409688e+00 4.008530e-03 9.965632e-04 7.459748e-01 2.121223e-03 5.273585e-04 < Atom momenta: 0 C -1.366187e-01 -4.455726e-03 -2.414798e-03 -1.138357e+01 -3.712675e-01 -2.012098e-01 < Atom momenta: 1 C 1.357913e-01 -5.611103e-04 6.758129e-05 1.131463e+01 -4.675378e-02 5.631122e-03 < Atom momenta: 2 H -3.816795e-02 7.119155e-02 1.450822e-06 -3.180295e+00 5.931942e+00 1.208878e-04 < Atom momenta: 3 H -3.520308e-02 -3.091427e-02 -5.362785e-02 -2.933250e+00 -2.575891e+00 -4.468470e+00 < Atom momenta: 4 H -3.657170e-02 -3.263323e-02 5.528965e-02 -3.047289e+00 -2.719121e+00 4.606938e+00 < Atom momenta: 5 H 3.678125e-02 3.307279e-02 -5.661289e-02 3.064750e+00 2.755747e+00 -4.717195e+00 < Atom momenta: 6 H 3.612979e-02 3.330350e-02 5.726559e-02 3.010467e+00 2.774970e+00 4.771580e+00 < Atom momenta: 7 H 3.785906e-02 -6.900350e-02 3.126161e-05 3.154556e+00 -5.749626e+00 2.604833e-03 > Atom momenta: 0 C -1.403687e-01 -2.584685e-03 -4.521555e-03 -1.169603e+01 -2.153655e-01 -3.767526e-01 > Atom momenta: 1 C 1.403900e-01 -2.751538e-03 2.492751e-03 1.169781e+01 -2.292683e-01 2.077052e-01 > Atom momenta: 2 H -3.805152e-02 7.115232e-02 6.199693e-05 -3.170593e+00 5.928674e+00 5.165813e-03 > Atom momenta: 3 H -3.489127e-02 -3.090819e-02 -5.351090e-02 -2.907269e+00 -2.575384e+00 -4.458725e+00 > Atom momenta: 4 H -3.603468e-02 -3.269165e-02 5.548728e-02 -3.002543e+00 -2.723989e+00 4.623405e+00 > Atom momenta: 5 H 3.514953e-02 3.353732e-02 -5.743246e-02 2.928789e+00 2.794454e+00 -4.785485e+00 > Atom momenta: 6 H 3.601604e-02 3.329038e-02 5.733603e-02 3.000989e+00 2.773877e+00 4.777450e+00 > Atom momenta: 7 H 3.779053e-02 -6.904397e-02 8.685853e-05 3.148846e+00 -5.752998e+00 7.237373e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_force.in > temp.dat command: diff c2h6_zindos_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- ---------- Test of ZINDO/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 > Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882260e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_zindos_directCIS_singlet_force.in > temp.dat command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.391346e+00 -3.786076e+01 < Energy of MO: 1 occ -9.531654e-01 -2.593716e+01 < Energy of MO: 2 occ -6.906617e-01 -1.879401e+01 < Energy of MO: 3 occ -6.837851e-01 -1.860689e+01 < Energy of MO: 4 occ -5.644350e-01 -1.535918e+01 < Energy of MO: 5 occ -4.972510e-01 -1.353100e+01 < Energy of MO: 6 occ -4.889483e-01 -1.330507e+01 < Energy of MO: 7 unocc 1.401040e-01 3.812454e+00 < Energy of MO: 8 unocc 1.649796e-01 4.489360e+00 < Energy of MO: 9 unocc 2.515771e-01 6.845815e+00 < Energy of MO: 10 unocc 2.568032e-01 6.988027e+00 < Energy of MO: 11 unocc 2.621120e-01 7.132488e+00 < Energy of MO: 12 unocc 2.639601e-01 7.182778e+00 < Energy of MO: 13 unocc 3.422138e-01 9.312185e+00 > Energy of MO: 0 occ -1.375179e+00 -3.742083e+01 > Energy of MO: 1 occ -9.347312e-01 -2.543553e+01 > Energy of MO: 2 occ -6.898867e-01 -1.877292e+01 > Energy of MO: 3 occ -6.654455e-01 -1.810784e+01 > Energy of MO: 4 occ -5.629650e-01 -1.531918e+01 > Energy of MO: 5 occ -4.956289e-01 -1.348686e+01 > Energy of MO: 6 occ -4.649184e-01 -1.265118e+01 > Energy of MO: 7 unocc 9.117084e-02 2.480905e+00 > Energy of MO: 8 unocc 1.545529e-01 4.205633e+00 > Energy of MO: 9 unocc 2.312012e-01 6.291355e+00 > Energy of MO: 10 unocc 2.560126e-01 6.966514e+00 > Energy of MO: 11 unocc 2.600801e-01 7.077196e+00 > Energy of MO: 12 unocc 2.620735e-01 7.131440e+00 > Energy of MO: 13 unocc 3.418241e-01 9.301582e+00 < Electronic energy(SCF): -5.340728e+00 -1.453298e+02 > Electronic energy(SCF): -5.175234e+00 -1.408264e+02 < Total Dipole moment(SCF): 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 > Total Dipole moment(SCF): -2.877743e-01 1.509663e-02 -8.348776e-02 3.000203e-01 -7.314495e-01 3.837182e-02 -2.122048e-01 7.625757e-01 < Electronic Dipole moment(SCF): 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 > Electronic Dipole moment(SCF): -2.600874e-01 2.643221e-02 -6.934336e-02 2.704674e-01 -6.610764e-01 6.718400e-02 -1.762533e-01 6.874597e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.161257e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.271057e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.326262e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.219337e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.486492e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.578904e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.599962e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.221356e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.020657e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.843115e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 3.115021e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 2.001955e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -8.033271e-03 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.595585e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.672390e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 2.282148e-02 < Excitation energies: 1 4.277634e-01 1.164013e+01 9.852585e-01 (6 -> 7) < Excitation energies: 2 4.355293e-01 1.185145e+01 9.851348e-01 (5 -> 7) < Excitation energies: 3 4.503799e-01 1.225556e+01 9.815653e-01 (6 -> 8) < Excitation energies: 4 4.569359e-01 1.243396e+01 9.782131e-01 (5 -> 8) < Excitation energies: 5 4.987458e-01 1.357167e+01 9.919584e-01 (4 -> 7) < Excitation energies: 6 5.092355e-01 1.385711e+01 9.557480e-01 (4 -> 8) < Excitation energies: 7 5.169548e-01 1.406717e+01 6.822018e-01 (6 -> 12) < Excitation energies: 8 5.211040e-01 1.418008e+01 -7.053748e-01 (6 -> 11) < Excitation energies: 9 5.352123e-01 1.456398e+01 -6.438341e-01 (6 -> 9) < Excitation energies: 10 5.375347e-01 1.462718e+01 6.639780e-01 (6 -> 12) < Excitation energies: 11 5.401140e-01 1.469737e+01 -6.401453e-01 (6 -> 10) < Excitation energies: 12 5.471225e-01 1.488808e+01 6.337223e-01 (6 -> 11) < Excitation energies: 13 5.733530e-01 1.560185e+01 6.311796e-01 (5 -> 11) < Excitation energies: 14 5.752293e-01 1.565291e+01 8.529643e-01 (4 -> 9) < Excitation energies: 15 5.792640e-01 1.576270e+01 8.753867e-01 (4 -> 10) < Excitation energies: 16 5.851928e-01 1.592404e+01 -6.518203e-01 (4 -> 11) < Excitation energies: 17 5.857205e-01 1.593839e+01 6.604136e-01 (4 -> 12) < Excitation energies: 18 6.013947e-01 1.636491e+01 7.887539e-01 (6 -> 13) < Excitation energies: 19 6.058033e-01 1.648488e+01 6.388687e-01 (5 -> 12) < Excitation energies: 20 6.149055e-01 1.673256e+01 7.669006e-01 (5 -> 13) < Excitation energies: 21 6.201229e-01 1.687454e+01 9.856819e-01 (3 -> 7) < Excitation energies: 22 6.268905e-01 1.705870e+01 9.846702e-01 (2 -> 7) < Excitation energies: 23 6.537009e-01 1.778825e+01 9.483383e-01 (3 -> 8) < Excitation energies: 24 6.596186e-01 1.794928e+01 9.462007e-01 (2 -> 8) < Excitation energies: 25 7.067267e-01 1.923117e+01 6.955949e-01 (4 -> 13) < Excitation energies: 26 7.243762e-01 1.971144e+01 -6.782455e-01 (2 -> 9) < Excitation energies: 27 7.284808e-01 1.982313e+01 -6.955718e-01 (3 -> 11) < Excitation energies: 28 7.373594e-01 2.006473e+01 5.784601e-01 (3 -> 9) < Excitation energies: 29 7.381239e-01 2.008553e+01 7.274088e-01 (3 -> 12) < Excitation energies: 30 7.390479e-01 2.011068e+01 6.011135e-01 (3 -> 10) < Excitation energies: 31 7.406576e-01 2.015448e+01 6.685228e-01 (3 -> 11) < Excitation energies: 32 7.850267e-01 2.136183e+01 6.203426e-01 (2 -> 11) < Excitation energies: 33 7.869183e-01 2.141331e+01 9.758576e-01 (3 -> 13) < Excitation energies: 34 7.956167e-01 2.165001e+01 9.381395e-01 (2 -> 13) < Excitation energies: 35 8.246320e-01 2.243956e+01 5.762137e-01 (4 -> 13) < Excitation energies: 36 9.085601e-01 2.472338e+01 9.133785e-01 (1 -> 7) < Excitation energies: 37 9.618861e-01 2.617446e+01 8.905098e-01 (1 -> 8) < Excitation energies: 38 1.004260e+00 2.732751e+01 9.951758e-01 (1 -> 9) < Excitation energies: 39 1.009470e+00 2.746931e+01 9.949604e-01 (1 -> 10) < Excitation energies: 40 1.015228e+00 2.762599e+01 9.861295e-01 (1 -> 11) < Excitation energies: 41 1.017333e+00 2.768326e+01 9.855201e-01 (1 -> 12) < Excitation energies: 42 1.088764e+00 2.962702e+01 9.743170e-01 (1 -> 13) < Excitation energies: 43 1.353183e+00 3.682227e+01 9.747214e-01 (0 -> 7) < Excitation energies: 44 1.359236e+00 3.698699e+01 9.932691e-01 (0 -> 8) < Excitation energies: 45 1.438055e+00 3.913179e+01 9.133167e-01 (0 -> 9) < Excitation energies: 46 1.445893e+00 3.934508e+01 8.986176e-01 (0 -> 10) < Excitation energies: 47 1.448587e+00 3.941838e+01 8.659932e-01 (0 -> 12) < Excitation energies: 48 1.453102e+00 3.954122e+01 8.834486e-01 (0 -> 11) < Excitation energies: 49 1.553220e+00 4.226561e+01 9.840767e-01 (0 -> 13) > Excitation energies: 1 3.622405e-01 9.857145e+00 9.745609e-01 (6 -> 7) > Excitation energies: 2 3.771323e-01 1.026238e+01 9.732019e-01 (5 -> 7) > Excitation energies: 3 4.203803e-01 1.143922e+01 9.849593e-01 (6 -> 8) > Excitation energies: 4 4.381994e-01 1.192411e+01 9.779825e-01 (4 -> 7) > Excitation energies: 5 4.460089e-01 1.213662e+01 9.771879e-01 (5 -> 8) > Excitation energies: 6 4.836510e-01 1.316092e+01 6.144253e-01 (6 -> 11) > Excitation energies: 7 4.938745e-01 1.343912e+01 6.301448e-01 (6 -> 9) > Excitation energies: 8 5.054308e-01 1.375358e+01 8.811814e-01 (4 -> 8) > Excitation energies: 9 5.089161e-01 1.384842e+01 7.085543e-01 (6 -> 12) > Excitation energies: 10 5.163405e-01 1.405045e+01 8.577005e-01 (5 -> 9) > Excitation energies: 11 5.264947e-01 1.432676e+01 7.808788e-01 (6 -> 10) > Excitation energies: 12 5.355713e-01 1.457375e+01 8.114680e-01 (5 -> 10) > Excitation energies: 13 5.503390e-01 1.497561e+01 7.165265e-01 (4 -> 9) > Excitation energies: 14 5.616796e-01 1.528420e+01 5.693746e-01 (3 -> 7) > Excitation energies: 15 5.660066e-01 1.540195e+01 5.476915e-01 (5 -> 11) > Excitation energies: 16 5.703437e-01 1.551997e+01 4.484603e-01 (2 -> 7) > Excitation energies: 17 5.708619e-01 1.553407e+01 6.315498e-01 (2 -> 7) > Excitation energies: 18 5.792815e-01 1.576318e+01 6.462099e-01 (4 -> 12) > Excitation energies: 19 5.851523e-01 1.592293e+01 7.054559e-01 (4 -> 10) > Excitation energies: 20 5.904125e-01 1.606607e+01 -5.429480e-01 (4 -> 11) > Excitation energies: 21 6.001290e-01 1.633047e+01 6.047597e-01 (4 -> 12) > Excitation energies: 22 6.124011e-01 1.666441e+01 7.663450e-01 (5 -> 13) > Excitation energies: 23 6.201481e-01 1.687522e+01 9.296861e-01 (3 -> 8) > Excitation energies: 24 6.454691e-01 1.756425e+01 9.442833e-01 (2 -> 8) > Excitation energies: 25 6.892457e-01 1.875548e+01 7.501119e-01 (3 -> 9) > Excitation energies: 26 7.015742e-01 1.909096e+01 8.439926e-01 (3 -> 12) > Excitation energies: 27 7.092360e-01 1.929945e+01 7.119535e-01 (2 -> 9) > Excitation energies: 28 7.168796e-01 1.950744e+01 4.456996e-01 (3 -> 9) > Excitation energies: 29 7.215624e-01 1.963487e+01 7.272863e-01 (3 -> 11) > Excitation energies: 30 7.293797e-01 1.984759e+01 6.494847e-01 (2 -> 12) > Excitation energies: 31 7.342759e-01 1.998082e+01 8.714476e-01 (2 -> 10) > Excitation energies: 32 7.646234e-01 2.080663e+01 7.423918e-01 (3 -> 13) > Excitation energies: 33 7.698274e-01 2.094824e+01 6.206555e-01 (3 -> 13) > Excitation energies: 34 7.930159e-01 2.157923e+01 9.797991e-01 (2 -> 13) > Excitation energies: 35 8.079399e-01 2.198534e+01 4.838295e-01 (4 -> 13) > Excitation energies: 36 8.561315e-01 2.329671e+01 7.600865e-01 (1 -> 7) > Excitation energies: 37 9.208361e-01 2.505743e+01 8.393304e-01 (1 -> 8) > Excitation energies: 38 9.742235e-01 2.651018e+01 9.412158e-01 (1 -> 9) > Excitation energies: 39 9.900705e-01 2.694141e+01 9.939469e-01 (1 -> 10) > Excitation energies: 40 9.958970e-01 2.709995e+01 9.385701e-01 (1 -> 11) > Excitation energies: 41 9.987646e-01 2.717798e+01 9.355877e-01 (1 -> 12) > Excitation energies: 42 1.069056e+00 2.909072e+01 9.719468e-01 (1 -> 13) > Excitation energies: 43 1.275481e+00 3.470788e+01 9.754952e-01 (0 -> 7) > Excitation energies: 44 1.340280e+00 3.647116e+01 9.741532e-01 (0 -> 8) > Excitation energies: 45 1.405941e+00 3.825791e+01 9.844941e-01 (0 -> 9) > Excitation energies: 46 1.426604e+00 3.882019e+01 9.849480e-01 (0 -> 10) > Excitation energies: 47 1.430374e+00 3.892277e+01 9.802464e-01 (0 -> 12) > Excitation energies: 48 1.435354e+00 3.905827e+01 9.809075e-01 (0 -> 11) > Excitation energies: 49 1.539041e+00 4.187978e+01 9.829595e-01 (0 -> 13) < Total dipole moment: 0 1.297759e-01 -2.690253e-02 -9.171420e-03 1.328520e-01 3.298575e-01 -6.837943e-02 -2.331143e-02 3.376761e-01 < Total dipole moment: 1 2.284667e-01 -1.880364e-02 2.598888e-03 2.292539e-01 5.807045e-01 -4.779409e-02 6.605717e-03 5.827055e-01 < Total dipole moment: 2 1.431312e-01 -2.948127e-02 -9.066665e-03 1.464168e-01 3.638033e-01 -7.493394e-02 -2.304517e-02 3.721546e-01 < Total dipole moment: 3 2.568917e-01 -1.933034e-02 7.555769e-04 2.576191e-01 6.529538e-01 -4.913283e-02 1.920485e-03 6.548025e-01 < Total dipole moment: 4 1.750002e-01 -2.960190e-02 -1.074272e-02 1.778110e-01 4.448061e-01 -7.524055e-02 -2.730527e-02 4.519505e-01 < Total dipole moment: 5 2.009901e-01 -4.246790e-02 -1.903393e-02 2.063077e-01 5.108661e-01 -1.079427e-01 -4.837942e-02 5.243819e-01 < Total dipole moment: 6 2.194303e-01 -4.081791e-02 -1.929776e-02 2.240271e-01 5.577363e-01 -1.037488e-01 -4.905002e-02 5.694203e-01 < Total dipole moment: 7 -1.808730e-01 -1.904516e-02 -4.375327e-06 1.818729e-01 -4.597334e-01 -4.840798e-02 -1.112098e-05 4.622750e-01 < Total dipole moment: 8 5.516823e-01 -1.663432e-02 5.670465e-03 5.519621e-01 1.402237e+00 -4.228023e-02 1.441289e-02 1.402948e+00 < Total dipole moment: 9 -1.220883e-01 -2.135290e-02 -1.471224e-03 1.239502e-01 -3.103175e-01 -5.427367e-02 -3.739479e-03 3.150501e-01 < Total dipole moment: 10 -4.432808e-02 5.410671e-04 3.609691e-04 4.433285e-02 -1.126708e-01 1.375256e-03 9.174922e-04 1.126829e-01 < Total dipole moment: 11 4.940298e-01 -6.175261e-03 -1.853890e-04 4.940684e-01 1.255699e+00 -1.569595e-02 -4.712118e-04 1.255797e+00 < Total dipole moment: 12 4.719401e-01 -1.806184e-02 1.694701e-03 4.722887e-01 1.199552e+00 -4.590864e-02 4.307500e-03 1.200438e+00 < Total dipole moment: 13 2.609248e-01 -5.427084e-02 3.908817e-04 2.665093e-01 6.632047e-01 -1.379427e-01 9.935224e-04 6.773992e-01 < Total dipole moment: 14 -1.445225e-01 -1.098016e-01 -2.763465e-02 1.835942e-01 -3.673396e-01 -2.790879e-01 -7.024030e-02 4.666499e-01 < Total dipole moment: 15 6.839120e-01 5.556225e-02 -2.475377e-02 6.866117e-01 1.738331e+00 1.412252e-01 -6.291782e-02 1.745193e+00 < Total dipole moment: 16 2.577834e-01 -3.381584e-02 5.528347e-03 2.600506e-01 6.552201e-01 -8.595132e-02 1.405166e-02 6.609829e-01 < Total dipole moment: 17 1.637784e-01 -3.922852e-03 4.340987e-03 1.638828e-01 4.162831e-01 -9.970898e-03 1.103369e-02 4.165487e-01 < Total dipole moment: 18 3.491434e-01 -1.051156e-02 -3.979241e-03 3.493243e-01 8.874343e-01 -2.671773e-02 -1.011422e-02 8.878940e-01 < Total dipole moment: 19 -1.500776e-02 1.735588e-02 5.233099e-03 2.353390e-02 -3.814592e-02 4.411425e-02 1.330121e-02 5.981723e-02 < Total dipole moment: 20 3.575997e-01 -4.042438e-02 1.652687e-03 3.598811e-01 9.089279e-01 -1.027485e-01 4.200713e-03 9.147267e-01 < Total dipole moment: 21 -1.289713e-02 -5.533285e-02 -4.640193e-03 5.700519e-02 -3.278124e-02 -1.406421e-01 -1.179420e-02 1.448928e-01 < Total dipole moment: 22 4.019140e-02 -8.074320e-03 -2.441469e-02 4.771394e-02 1.021564e-01 -2.052288e-02 -6.205596e-02 1.212768e-01 < Total dipole moment: 23 4.832985e-02 -5.256515e-02 -5.616703e-03 7.162693e-02 1.228423e-01 -1.336073e-01 -1.427624e-02 1.820575e-01 < Total dipole moment: 24 9.436352e-02 -1.117178e-02 -2.390186e-02 9.798256e-02 2.398482e-01 -2.839583e-02 -6.075249e-02 2.490469e-01 < Total dipole moment: 25 1.110182e-01 -3.446521e-02 -1.409364e-02 1.170962e-01 2.821802e-01 -8.760183e-02 -3.582246e-02 2.976289e-01 < Total dipole moment: 26 -3.001631e-01 -3.749229e-02 -1.780141e-02 3.030189e-01 -7.629386e-01 -9.529592e-02 -4.524667e-02 7.701973e-01 < Total dipole moment: 27 2.850411e-01 -4.266072e-02 -6.275638e-03 2.882841e-01 7.245023e-01 -1.084328e-01 -1.595108e-02 7.327453e-01 < Total dipole moment: 28 -1.880379e-01 -4.711817e-02 -1.223420e-02 1.942371e-01 -4.779447e-01 -1.197625e-01 -3.109625e-02 4.937015e-01 < Total dipole moment: 29 -2.106835e-01 2.316107e-03 -4.319934e-04 2.106967e-01 -5.355042e-01 5.886959e-03 -1.098018e-03 5.355377e-01 < Total dipole moment: 30 2.005884e-01 2.305272e-02 -5.877419e-03 2.019942e-01 5.098449e-01 5.859418e-02 -1.493891e-02 5.134182e-01 < Total dipole moment: 31 4.023441e-01 -1.190694e-02 -8.398123e-03 4.026079e-01 1.022657e+00 -3.026443e-02 -2.134590e-02 1.023327e+00 < Total dipole moment: 32 2.192850e-01 -3.664329e-02 -7.800366e-03 2.224623e-01 5.573670e-01 -9.313796e-02 -1.982656e-02 5.654430e-01 < Total dipole moment: 33 1.192222e-01 -4.501691e-02 6.742896e-04 1.274398e-01 3.030326e-01 -1.144216e-01 1.713873e-03 3.239198e-01 < Total dipole moment: 34 1.790789e-01 -2.790904e-03 -1.710077e-02 1.799152e-01 4.551732e-01 -7.093773e-03 -4.346583e-02 4.572989e-01 < Total dipole moment: 35 9.164508e-02 -1.506773e-02 -1.162201e-02 9.359983e-02 2.329386e-01 -3.829835e-02 -2.954021e-02 2.379071e-01 < Total dipole moment: 36 1.402030e-01 -3.914022e-02 -1.362767e-02 1.462004e-01 3.563606e-01 -9.948455e-02 -3.463809e-02 3.716044e-01 < Total dipole moment: 37 1.453359e-01 -3.569085e-02 -1.533190e-02 1.504375e-01 3.694072e-01 -9.071710e-02 -3.896980e-02 3.823740e-01 < Total dipole moment: 38 -4.451460e-01 -1.409649e-01 -3.514387e-02 4.682533e-01 -1.131448e+00 -3.582971e-01 -8.932683e-02 1.190181e+00 < Total dipole moment: 39 7.262388e-01 7.826883e-02 -2.964243e-02 7.310454e-01 1.845915e+00 1.989396e-01 -7.534356e-02 1.858133e+00 < Total dipole moment: 40 5.195276e-01 -9.282268e-02 1.634395e-02 5.280077e-01 1.320508e+00 -2.359318e-01 4.154218e-02 1.342062e+00 < Total dipole moment: 41 -2.132184e-01 4.054536e-02 1.278241e-02 2.174153e-01 -5.419473e-01 1.030560e-01 3.248964e-02 5.526147e-01 < Total dipole moment: 42 2.561254e-01 -2.987329e-02 -9.212664e-03 2.580261e-01 6.510059e-01 -7.593033e-02 -2.341626e-02 6.558372e-01 < Total dipole moment: 43 7.577021e-02 -7.406365e-02 -3.108965e-02 1.104224e-01 1.925887e-01 -1.882511e-01 -7.902203e-02 2.806659e-01 < Total dipole moment: 44 1.088610e-01 -7.575004e-02 -3.302889e-02 1.366737e-01 2.766972e-01 -1.925374e-01 -8.395108e-02 3.473900e-01 < Total dipole moment: 45 -3.112810e-01 -1.411020e-01 -5.100982e-02 3.455541e-01 -7.911975e-01 -3.586457e-01 -1.296540e-01 8.783111e-01 < Total dipole moment: 46 4.592261e-01 8.133847e-03 -4.574851e-02 4.615709e-01 1.167237e+00 2.067418e-02 -1.162811e-01 1.173196e+00 < Total dipole moment: 47 -1.001315e-01 -2.236355e-02 -4.606676e-03 1.027019e-01 -2.545090e-01 -5.684248e-02 -1.170901e-02 2.610422e-01 < Total dipole moment: 48 3.155900e-01 -1.010527e-01 -1.010958e-03 3.313755e-01 8.021499e-01 -2.568505e-01 -2.569599e-03 8.422727e-01 < Total dipole moment: 49 2.031393e-01 -6.466809e-02 -2.579498e-02 2.147392e-01 5.163287e-01 -1.643699e-01 -6.556431e-02 5.458126e-01 > Total dipole moment: 0 -2.877743e-01 1.509663e-02 -8.348776e-02 3.000203e-01 -7.314495e-01 3.837182e-02 -2.122048e-01 7.625757e-01 > Total dipole moment: 1 -2.994670e-01 1.550031e-01 -3.414364e-01 4.798805e-01 -7.611694e-01 3.939786e-01 -8.678450e-01 1.219735e+00 > Total dipole moment: 2 -8.155264e-01 -2.942268e-02 2.852864e-02 8.165555e-01 -2.072862e+00 -7.478501e-02 7.251260e-02 2.075478e+00 > Total dipole moment: 3 7.289222e-01 2.228576e-01 -4.391507e-01 8.796854e-01 1.852736e+00 5.664476e-01 -1.116210e+00 2.235938e+00 > Total dipole moment: 4 -7.385296e-01 -3.694005e-02 -2.353347e-02 7.398273e-01 -1.877156e+00 -9.389226e-02 -5.981613e-02 1.880454e+00 > Total dipole moment: 5 1.969736e-01 3.363497e-02 -5.977537e-02 2.085738e-01 5.006571e-01 8.549159e-02 -1.519339e-01 5.301417e-01 > Total dipole moment: 6 -1.414416e-01 2.005099e-01 -4.513724e-01 5.137577e-01 -3.595089e-01 5.096453e-01 -1.147274e+00 1.305842e+00 > Total dipole moment: 7 -4.286209e-02 1.790334e-01 -4.284188e-01 4.662969e-01 -1.089446e-01 4.550576e-01 -1.088932e+00 1.185209e+00 > Total dipole moment: 8 1.725830e-01 4.508768e-02 -1.551332e-01 2.363982e-01 4.386622e-01 1.146015e-01 -3.943094e-01 6.008643e-01 > Total dipole moment: 9 5.019665e-01 1.929566e-01 -3.788609e-01 6.578284e-01 1.275872e+00 4.904469e-01 -9.629685e-01 1.672033e+00 > Total dipole moment: 10 -6.253638e-01 2.921694e-02 -2.035995e-01 6.583208e-01 -1.589516e+00 7.426207e-02 -5.174985e-01 1.673285e+00 > Total dipole moment: 11 6.299999e-01 2.213513e-01 -3.552629e-01 7.563782e-01 1.601300e+00 5.626191e-01 -9.029884e-01 1.922522e+00 > Total dipole moment: 12 3.325654e-01 1.418497e-01 -1.624004e-01 3.963521e-01 8.452972e-01 3.605461e-01 -4.127808e-01 1.007427e+00 > Total dipole moment: 13 -7.328261e-01 -1.924849e-03 -1.574680e-01 7.495558e-01 -1.862658e+00 -4.892478e-03 -4.002438e-01 1.905181e+00 > Total dipole moment: 14 -6.828534e-01 3.909804e-02 -1.194833e-01 6.943297e-01 -1.735641e+00 9.937734e-02 -3.036962e-01 1.764810e+00 > Total dipole moment: 15 -6.316610e-01 3.626132e-02 -1.070272e-01 6.416894e-01 -1.605522e+00 9.216709e-02 -2.720359e-01 1.631012e+00 > Total dipole moment: 16 -1.548599e-01 7.035880e-02 -1.380921e-01 2.190922e-01 -3.936148e-01 1.788343e-01 -3.509951e-01 5.568769e-01 > Total dipole moment: 17 -4.766085e-01 6.502666e-02 -1.171989e-01 4.950957e-01 -1.211418e+00 1.652813e-01 -2.978899e-01 1.258408e+00 > Total dipole moment: 18 -7.156091e-03 1.156558e-02 -1.299701e-01 1.306798e-01 -1.818897e-02 2.939678e-02 -3.303511e-01 3.321549e-01 > Total dipole moment: 19 1.068934e-01 1.221770e-01 -1.788920e-01 2.415693e-01 2.716959e-01 3.105429e-01 -4.546982e-01 6.140082e-01 > Total dipole moment: 20 -2.602047e-01 7.493787e-02 -1.214540e-01 2.967713e-01 -6.613744e-01 1.904731e-01 -3.087054e-01 7.543177e-01 > Total dipole moment: 21 1.280149e-02 9.484926e-03 -1.297204e-01 1.306951e-01 3.253814e-02 2.410828e-02 -3.297164e-01 3.321940e-01 > Total dipole moment: 22 -1.689576e-01 5.839321e-02 -1.008520e-01 2.052500e-01 -4.294475e-01 1.484208e-01 -2.563403e-01 5.216936e-01 > Total dipole moment: 23 -5.247264e-01 -4.726964e-02 -9.843091e-03 5.269431e-01 -1.333722e+00 -1.201475e-01 -2.501865e-02 1.339356e+00 > Total dipole moment: 24 -9.136851e-03 5.578930e-02 -5.999670e-02 8.243502e-02 -2.322356e-02 1.418023e-01 -1.524964e-01 2.095290e-01 > Total dipole moment: 25 -9.795507e-01 -4.703445e-02 -9.881672e-02 9.856453e-01 -2.489770e+00 -1.195497e-01 -2.511671e-01 2.505261e+00 > Total dipole moment: 26 -6.286731e-01 -8.089724e-02 -1.164984e-02 6.339637e-01 -1.597928e+00 -2.056203e-01 -2.961094e-02 1.611375e+00 > Total dipole moment: 27 -9.623258e-01 1.258677e-02 -1.274131e-01 9.708056e-01 -2.445989e+00 3.199238e-02 -3.238517e-01 2.467542e+00 > Total dipole moment: 28 -8.848124e-01 2.232894e-02 -8.685646e-02 8.893456e-01 -2.248969e+00 5.675453e-02 -2.207672e-01 2.260492e+00 > Total dipole moment: 29 -1.091226e+00 2.712352e-03 -6.808933e-02 1.093351e+00 -2.773620e+00 6.894112e-03 -1.730659e-01 2.779022e+00 > Total dipole moment: 30 -2.444705e-01 2.084381e-02 -5.287047e-02 2.509892e-01 -6.213822e-01 5.297970e-02 -1.343833e-01 6.379510e-01 > Total dipole moment: 31 1.035430e-01 1.314079e-01 -8.177935e-02 1.862178e-01 2.631802e-01 3.340057e-01 -2.078624e-01 4.733185e-01 > Total dipole moment: 32 -8.038048e-01 -1.087791e-02 -1.294239e-02 8.039826e-01 -2.043068e+00 -2.764889e-02 -3.289628e-02 2.043520e+00 > Total dipole moment: 33 -7.441595e-01 1.164169e-02 -2.177231e-02 7.445690e-01 -1.891465e+00 2.959024e-02 -5.533971e-02 1.892506e+00 > Total dipole moment: 34 -2.766155e-01 5.991736e-02 -6.650416e-02 2.907388e-01 -7.030866e-01 1.522948e-01 -1.690367e-01 7.389844e-01 > Total dipole moment: 35 -1.920410e-01 -2.738928e-02 -1.034303e-02 1.942599e-01 -4.881198e-01 -6.961663e-02 -2.628936e-02 4.937596e-01 > Total dipole moment: 36 -6.417837e-01 -8.658908e-02 7.118889e-02 6.514997e-01 -1.631252e+00 -2.200875e-01 1.809441e-01 1.655947e+00 > Total dipole moment: 37 9.827392e-02 -7.460344e-02 4.323960e-02 1.307406e-01 2.497875e-01 -1.896231e-01 1.099041e-01 3.323095e-01 > Total dipole moment: 38 -6.668672e-01 -1.255602e-01 -4.146780e-02 6.798506e-01 -1.695008e+00 -3.191421e-01 -1.054007e-01 1.728008e+00 > Total dipole moment: 39 4.396333e-01 2.133174e-02 4.490722e-02 4.424354e-01 1.117437e+00 5.421989e-02 1.141428e-01 1.124559e+00 > Total dipole moment: 40 -3.863114e-01 -1.082586e-02 3.033356e-02 3.876517e-01 -9.819059e-01 -2.751659e-02 7.710023e-02 9.853126e-01 > Total dipole moment: 41 1.239555e-01 -1.445047e-01 7.144598e-02 2.033497e-01 3.150636e-01 -3.672944e-01 1.815976e-01 5.168636e-01 > Total dipole moment: 42 -1.860067e-02 -8.588002e-02 6.468040e-02 1.091097e-01 -4.727820e-02 -2.182853e-01 1.644012e-01 2.773291e-01 > Total dipole moment: 43 -1.256078e+00 -1.516523e-01 1.116286e-01 1.270115e+00 -3.192633e+00 -3.854617e-01 2.837317e-01 3.228310e+00 > Total dipole moment: 44 -2.838798e-01 -8.988635e-02 2.182644e-02 2.985694e-01 -7.215507e-01 -2.284684e-01 5.547728e-02 7.588879e-01 > Total dipole moment: 45 -1.228631e+00 -1.309590e-01 -1.010203e-01 1.239713e+00 -3.122869e+00 -3.328646e-01 -2.567681e-01 3.151038e+00 > Total dipole moment: 46 -1.122708e-01 1.900855e-02 -1.283717e-02 1.145900e-01 -2.853641e-01 4.831492e-02 -3.262884e-02 2.912587e-01 > Total dipole moment: 47 -3.458938e-01 -1.564891e-01 2.055453e-02 3.802024e-01 -8.791745e-01 -3.977556e-01 5.224442e-02 9.663782e-01 > Total dipole moment: 48 -9.678563e-01 3.649547e-03 -3.015201e-02 9.683328e-01 -2.460046e+00 9.276225e-03 -7.663879e-02 2.461257e+00 > Total dipole moment: 49 -5.354401e-01 -8.590522e-02 9.807571e-03 5.423762e-01 -1.360953e+00 -2.183493e-01 2.492836e-02 1.378583e+00 < Electronic dipole moment: 0 1.574628e-01 -1.556695e-02 4.972981e-03 1.583086e-01 4.002306e-01 -3.956724e-02 1.264006e-02 4.023803e-01 < Electronic dipole moment: 1 2.561536e-01 -7.468054e-03 1.674329e-02 2.568088e-01 6.510777e-01 -1.898190e-02 4.255721e-02 6.527431e-01 < Electronic dipole moment: 2 1.708181e-01 -1.814569e-02 5.077736e-03 1.718542e-01 4.341764e-01 -4.612175e-02 1.290632e-02 4.368100e-01 < Electronic dipole moment: 3 2.845786e-01 -7.994757e-03 1.489998e-02 2.850806e-01 7.233269e-01 -2.032065e-02 3.787197e-02 7.246027e-01 < Electronic dipole moment: 4 2.026871e-01 -1.826632e-02 3.401685e-03 2.035369e-01 5.151793e-01 -4.642837e-02 8.646224e-03 5.173394e-01 < Electronic dipole moment: 5 2.286770e-01 -3.113232e-02 -4.889525e-03 2.308383e-01 5.812392e-01 -7.913048e-02 -1.242794e-02 5.867326e-01 < Electronic dipole moment: 6 2.471172e-01 -2.948232e-02 -5.153357e-03 2.489230e-01 6.281094e-01 -7.493661e-02 -1.309853e-02 6.326993e-01 < Electronic dipole moment: 7 -1.531861e-01 -7.709579e-03 1.414003e-02 1.540304e-01 -3.893603e-01 -1.959580e-02 3.594037e-02 3.915063e-01 < Electronic dipole moment: 8 5.793692e-01 -5.298735e-03 1.981487e-02 5.797321e-01 1.472610e+00 -1.346804e-02 5.036437e-02 1.473532e+00 < Electronic dipole moment: 9 -9.440138e-02 -1.001732e-02 1.267318e-02 9.577357e-02 -2.399444e-01 -2.546148e-02 3.221201e-02 2.434322e-01 < Electronic dipole moment: 10 -1.664117e-02 1.187665e-02 1.450537e-02 2.506769e-02 -4.229764e-02 3.018744e-02 3.686898e-02 6.371573e-02 < Electronic dipole moment: 11 5.217167e-01 5.160323e-03 1.395901e-02 5.219289e-01 1.326072e+00 1.311623e-02 3.548028e-02 1.326611e+00 < Electronic dipole moment: 12 4.996271e-01 -6.726260e-03 1.583910e-02 4.999233e-01 1.269926e+00 -1.709645e-02 4.025899e-02 1.270679e+00 < Electronic dipole moment: 13 2.886117e-01 -4.293525e-02 1.453528e-02 2.921496e-01 7.335778e-01 -1.091306e-01 3.694501e-02 7.425704e-01 < Electronic dipole moment: 14 -1.168356e-01 -9.846603e-02 -1.349025e-02 1.533887e-01 -2.969665e-01 -2.502757e-01 -3.428881e-02 3.898753e-01 < Electronic dipole moment: 15 7.115990e-01 6.689783e-02 -1.060937e-02 7.148153e-01 1.808704e+00 1.700374e-01 -2.696633e-02 1.816880e+00 < Electronic dipole moment: 16 2.854703e-01 -2.248026e-02 1.967275e-02 2.870290e-01 7.255932e-01 -5.713913e-02 5.000315e-02 7.295551e-01 < Electronic dipole moment: 17 1.914653e-01 7.412732e-03 1.848539e-02 1.924983e-01 4.866563e-01 1.884129e-02 4.698518e-02 4.892820e-01 < Electronic dipole moment: 18 3.768303e-01 8.240224e-04 1.016516e-02 3.769683e-01 9.578074e-01 2.094456e-03 2.583726e-02 9.581581e-01 < Electronic dipole moment: 19 1.267915e-02 2.869146e-02 1.937750e-02 3.687070e-02 3.222720e-02 7.292643e-02 4.925270e-02 9.371598e-02 < Electronic dipole moment: 20 3.852866e-01 -2.908880e-02 1.579709e-02 3.867059e-01 9.793010e-01 -7.393636e-02 4.015220e-02 9.829086e-01 < Electronic dipole moment: 21 1.478978e-02 -4.399727e-02 9.504209e-03 4.737961e-02 3.759189e-02 -1.118299e-01 2.415729e-02 1.204270e-01 < Electronic dipole moment: 22 6.787831e-02 3.261263e-03 -1.027029e-02 6.872831e-02 1.725295e-01 8.289307e-03 -2.610447e-02 1.746900e-01 < Electronic dipole moment: 23 7.601677e-02 -4.122957e-02 8.527698e-03 8.689734e-02 1.932154e-01 -1.047951e-01 2.167525e-02 2.208711e-01 < Electronic dipole moment: 24 1.220504e-01 1.638084e-04 -9.757463e-03 1.224400e-01 3.102213e-01 4.163594e-04 -2.480100e-02 3.112114e-01 < Electronic dipole moment: 25 1.387051e-01 -2.312962e-02 5.076227e-05 1.406204e-01 3.525533e-01 -5.878965e-02 1.290249e-04 3.574214e-01 < Electronic dipole moment: 26 -2.724762e-01 -2.615671e-02 -3.657006e-03 2.737532e-01 -6.925655e-01 -6.648373e-02 -9.295184e-03 6.958114e-01 < Electronic dipole moment: 27 3.127280e-01 -3.132514e-02 7.868763e-03 3.143914e-01 7.948754e-01 -7.962057e-02 2.000041e-02 7.991035e-01 < Electronic dipole moment: 28 -1.603510e-01 -3.578259e-02 1.910197e-03 1.643060e-01 -4.075716e-01 -9.095029e-02 4.855237e-03 4.176244e-01 < Electronic dipole moment: 29 -1.829966e-01 1.365169e-02 1.371241e-02 1.840167e-01 -4.651311e-01 3.469914e-02 3.485347e-02 4.677240e-01 < Electronic dipole moment: 30 2.282753e-01 3.438830e-02 8.266982e-03 2.309989e-01 5.802180e-01 8.740637e-02 2.101258e-02 5.871408e-01 < Electronic dipole moment: 31 4.300311e-01 -5.713565e-04 5.746278e-03 4.300698e-01 1.093030e+00 -1.452244e-03 1.460558e-02 1.093129e+00 < Electronic dipole moment: 32 2.469719e-01 -2.530770e-02 6.344035e-03 2.483462e-01 6.277401e-01 -6.432578e-02 1.612493e-02 6.312333e-01 < Electronic dipole moment: 33 1.469091e-01 -3.368132e-02 1.481869e-02 1.514474e-01 3.734057e-01 -8.560940e-02 3.766536e-02 3.849409e-01 < Electronic dipole moment: 34 2.067658e-01 8.544679e-03 -2.956369e-03 2.069634e-01 5.255464e-01 2.171841e-02 -7.514341e-03 5.260486e-01 < Electronic dipole moment: 35 1.193320e-01 -3.732143e-03 2.522391e-03 1.194170e-01 3.033117e-01 -9.486163e-03 6.411280e-03 3.035278e-01 < Electronic dipole moment: 36 1.678899e-01 -2.780464e-02 5.167314e-04 1.701775e-01 4.267337e-01 -7.067236e-02 1.313400e-03 4.325482e-01 < Electronic dipole moment: 37 1.730229e-01 -2.435526e-02 -1.187495e-03 1.747326e-01 4.397803e-01 -6.190492e-02 -3.018311e-03 4.441262e-01 < Electronic dipole moment: 38 -4.174591e-01 -1.296293e-01 -2.099947e-02 4.376263e-01 -1.061075e+00 -3.294849e-01 -5.337534e-02 1.112335e+00 < Electronic dipole moment: 39 7.539257e-01 8.960441e-02 -1.549803e-02 7.593899e-01 1.916288e+00 2.277517e-01 -3.939208e-02 1.930177e+00 < Electronic dipole moment: 40 5.472145e-01 -8.148709e-02 3.048835e-02 5.540879e-01 1.390881e+00 -2.071196e-01 7.749367e-02 1.408351e+00 < Electronic dipole moment: 41 -1.855315e-01 5.188094e-02 2.692681e-02 1.945216e-01 -4.715742e-01 1.318682e-01 6.844113e-02 4.944246e-01 < Electronic dipole moment: 42 2.838123e-01 -1.853770e-02 4.931737e-03 2.844598e-01 7.213790e-01 -4.711815e-02 1.253523e-02 7.230248e-01 < Electronic dipole moment: 43 1.034571e-01 -6.272807e-02 -1.694525e-02 1.221693e-01 2.629618e-01 -1.594389e-01 -4.307054e-02 3.105234e-01 < Electronic dipole moment: 44 1.365480e-01 -6.441445e-02 -1.888449e-02 1.521552e-01 3.470704e-01 -1.637252e-01 -4.799959e-02 3.867399e-01 < Electronic dipole moment: 45 -2.835941e-01 -1.297665e-01 -3.686541e-02 3.140446e-01 -7.208244e-01 -3.298335e-01 -9.370256e-02 7.982219e-01 < Electronic dipole moment: 46 4.869130e-01 1.946943e-02 -3.160411e-02 4.883259e-01 1.237610e+00 4.948637e-02 -8.032965e-02 1.241201e+00 < Electronic dipole moment: 47 -7.244462e-02 -1.102797e-02 9.537725e-03 7.389727e-02 -1.841359e-01 -2.803030e-02 2.424248e-02 1.878282e-01 < Electronic dipole moment: 48 3.432769e-01 -8.971716e-02 1.313344e-02 3.550503e-01 8.725230e-01 -2.280383e-01 3.338189e-02 9.024479e-01 < Electronic dipole moment: 49 2.308262e-01 -5.333250e-02 -1.165058e-02 2.371936e-01 5.867018e-01 -1.355577e-01 -2.961282e-02 6.028862e-01 > Electronic dipole moment: 0 -2.600874e-01 2.643221e-02 -6.934336e-02 2.704674e-01 -6.610764e-01 6.718400e-02 -1.762533e-01 6.874597e-01 > Electronic dipole moment: 1 -2.717801e-01 1.663387e-01 -3.272920e-01 4.567856e-01 -6.907962e-01 4.227908e-01 -8.318935e-01 1.161033e+00 > Electronic dipole moment: 2 -7.878395e-01 -1.808710e-02 4.267305e-02 7.892016e-01 -2.002489e+00 -4.597283e-02 1.084641e-01 2.005951e+00 > Electronic dipole moment: 3 7.566091e-01 2.341932e-01 -4.250063e-01 8.988516e-01 1.923109e+00 5.952598e-01 -1.080258e+00 2.284653e+00 > Electronic dipole moment: 4 -7.108427e-01 -2.560447e-02 -9.389069e-03 7.113657e-01 -1.806782e+00 -6.508008e-02 -2.386464e-02 1.808112e+00 > Electronic dipole moment: 5 2.246605e-01 4.497056e-02 -4.563097e-02 2.336170e-01 5.710302e-01 1.143038e-01 -1.159824e-01 5.937952e-01 > Electronic dipole moment: 6 -1.137547e-01 2.118454e-01 -4.372280e-01 4.989859e-01 -2.891357e-01 5.384575e-01 -1.111323e+00 1.268296e+00 > Electronic dipole moment: 7 -1.517517e-02 1.903690e-01 -4.142744e-01 4.561731e-01 -3.857145e-02 4.838698e-01 -1.052981e+00 1.159477e+00 > Electronic dipole moment: 8 2.002699e-01 5.642326e-02 -1.409888e-01 2.513353e-01 5.090354e-01 1.434137e-01 -3.583579e-01 6.388309e-01 > Electronic dipole moment: 9 5.296534e-01 2.042922e-01 -3.647165e-01 6.747490e-01 1.346245e+00 5.192591e-01 -9.270170e-01 1.715041e+00 > Electronic dipole moment: 10 -5.976769e-01 4.055252e-02 -1.894551e-01 6.282956e-01 -1.519143e+00 1.030743e-01 -4.815470e-01 1.596968e+00 > Electronic dipole moment: 11 6.576868e-01 2.326869e-01 -3.411185e-01 7.765674e-01 1.671673e+00 5.914313e-01 -8.670369e-01 1.973838e+00 > Electronic dipole moment: 12 3.602523e-01 1.531853e-01 -1.482560e-01 4.186016e-01 9.156703e-01 3.893582e-01 -3.768294e-01 1.063979e+00 > Electronic dipole moment: 13 -7.051392e-01 9.410735e-03 -1.433236e-01 7.196190e-01 -1.792285e+00 2.391971e-02 -3.642923e-01 1.829089e+00 > Electronic dipole moment: 14 -6.551665e-01 5.043363e-02 -1.053389e-01 6.654945e-01 -1.665267e+00 1.281895e-01 -2.677447e-01 1.691519e+00 > Electronic dipole moment: 15 -6.039741e-01 4.759690e-02 -9.288275e-02 6.129252e-01 -1.535149e+00 1.209793e-01 -2.360845e-01 1.557901e+00 > Electronic dipole moment: 16 -1.271730e-01 8.169438e-02 -1.239477e-01 1.954737e-01 -3.232417e-01 2.076465e-01 -3.150436e-01 4.968448e-01 > Electronic dipole moment: 17 -4.489216e-01 7.636224e-02 -1.030545e-01 4.668854e-01 -1.141045e+00 1.940935e-01 -2.619384e-01 1.186705e+00 > Electronic dipole moment: 18 2.053082e-02 2.290117e-02 -1.158257e-01 1.198398e-01 5.218416e-02 5.820897e-02 -2.943996e-01 3.046024e-01 > Electronic dipole moment: 19 1.345803e-01 1.335125e-01 -1.647476e-01 2.511558e-01 3.420691e-01 3.393551e-01 -4.187467e-01 6.383744e-01 > Electronic dipole moment: 20 -2.325177e-01 8.627345e-02 -1.073096e-01 2.702276e-01 -5.910013e-01 2.192853e-01 -2.727539e-01 6.868502e-01 > Electronic dipole moment: 21 4.048840e-02 2.082051e-02 -1.155760e-01 1.242200e-01 1.029113e-01 5.292047e-02 -2.937649e-01 3.157359e-01 > Electronic dipole moment: 22 -1.412707e-01 6.972880e-02 -8.670760e-02 1.798269e-01 -3.590743e-01 1.772330e-01 -2.203888e-01 4.570745e-01 > Electronic dipole moment: 23 -4.970394e-01 -3.593405e-02 4.301310e-03 4.983553e-01 -1.263349e+00 -9.133527e-02 1.093284e-02 1.266693e+00 > Electronic dipole moment: 24 1.855006e-02 6.712488e-02 -4.585230e-02 8.338038e-02 4.714956e-02 1.706145e-01 -1.165449e-01 2.119318e-01 > Electronic dipole moment: 25 -9.518638e-01 -3.569887e-02 -8.467232e-02 9.562889e-01 -2.419397e+00 -9.073749e-02 -2.152156e-01 2.430645e+00 > Electronic dipole moment: 26 -6.009862e-01 -6.956165e-02 2.494564e-03 6.050037e-01 -1.527555e+00 -1.768081e-01 6.340549e-03 1.537766e+00 > Electronic dipole moment: 27 -9.346389e-01 2.392235e-02 -1.132687e-01 9.417813e-01 -2.375616e+00 6.080457e-02 -2.879003e-01 2.393770e+00 > Electronic dipole moment: 28 -8.571255e-01 3.366453e-02 -7.271206e-02 8.608626e-01 -2.178596e+00 8.556671e-02 -1.848157e-01 2.188095e+00 > Electronic dipole moment: 29 -1.063539e+00 1.404794e-02 -5.394493e-02 1.064999e+00 -2.703247e+00 3.570630e-02 -1.371144e-01 2.706957e+00 > Electronic dipole moment: 30 -2.167836e-01 3.217940e-02 -3.872607e-02 2.225541e-01 -5.510090e-01 8.179188e-02 -9.843186e-02 5.656763e-01 > Electronic dipole moment: 31 1.312300e-01 1.427435e-01 -6.763495e-02 2.053570e-01 3.335534e-01 3.628178e-01 -1.719109e-01 5.219655e-01 > Electronic dipole moment: 32 -7.761179e-01 4.576775e-04 1.202011e-03 7.761189e-01 -1.972695e+00 1.163300e-03 3.055207e-03 1.972698e+00 > Electronic dipole moment: 33 -7.164726e-01 2.297728e-02 -7.627912e-03 7.168815e-01 -1.821092e+00 5.840243e-02 -1.938822e-02 1.822131e+00 > Electronic dipole moment: 34 -2.489286e-01 7.125294e-02 -5.235976e-02 2.641666e-01 -6.327135e-01 1.811070e-01 -1.330853e-01 6.714446e-01 > Electronic dipole moment: 35 -1.643541e-01 -1.605370e-02 3.801375e-03 1.651801e-01 -4.177466e-01 -4.080444e-02 9.662133e-03 4.198459e-01 > Electronic dipole moment: 36 -6.140968e-01 -7.525350e-02 8.533329e-02 6.245477e-01 -1.560879e+00 -1.912754e-01 2.168956e-01 1.587442e+00 > Electronic dipole moment: 37 1.259608e-01 -6.326786e-02 5.738400e-02 1.521903e-01 3.201606e-01 -1.608109e-01 1.458556e-01 3.868292e-01 > Electronic dipole moment: 38 -6.391803e-01 -1.142246e-01 -2.732340e-02 6.498810e-01 -1.624635e+00 -2.903300e-01 -6.944918e-02 1.651833e+00 > Electronic dipole moment: 39 4.673202e-01 3.266733e-02 5.905163e-02 4.721678e-01 1.187810e+00 8.303207e-02 1.500943e-01 1.200131e+00 > Electronic dipole moment: 40 -3.586245e-01 5.097254e-04 4.447796e-02 3.613725e-01 -9.115328e-01 1.295593e-03 1.130517e-01 9.185175e-01 > Electronic dipole moment: 41 1.516424e-01 -1.331691e-01 8.559038e-02 2.192149e-01 3.854367e-01 -3.384822e-01 2.175491e-01 5.571887e-01 > Electronic dipole moment: 42 9.086243e-03 -7.454444e-02 7.882480e-02 1.088705e-01 2.309493e-02 -1.894731e-01 2.003527e-01 2.767212e-01 > Electronic dipole moment: 43 -1.228391e+00 -1.403167e-01 1.257730e-01 1.242760e+00 -3.122259e+00 -3.566495e-01 3.196832e-01 3.158781e+00 > Electronic dipole moment: 44 -2.561929e-01 -7.855077e-02 3.597084e-02 2.703681e-01 -6.511775e-01 -1.996562e-01 9.142877e-02 6.872074e-01 > Electronic dipole moment: 45 -1.200944e+00 -1.196234e-01 -8.687591e-02 1.210010e+00 -3.052496e+00 -3.040524e-01 -2.208166e-01 3.075539e+00 > Electronic dipole moment: 46 -8.458393e-02 3.034413e-02 1.307229e-03 8.987167e-02 -2.149910e-01 7.712711e-02 3.322645e-03 2.284310e-01 > Electronic dipole moment: 47 -3.182069e-01 -1.451535e-01 3.469893e-02 3.514672e-01 -8.088014e-01 -3.689434e-01 8.819591e-02 8.933406e-01 > Electronic dipole moment: 48 -9.401694e-01 1.498513e-02 -1.600761e-02 9.404251e-01 -2.389673e+00 3.808841e-02 -4.068730e-02 2.390323e+00 > Electronic dipole moment: 49 -5.077532e-01 -7.456964e-02 2.395197e-02 5.137583e-01 -1.290580e+00 -1.895372e-01 6.087985e-02 1.305844e+00 < Transition dipole moment: 0 -> 1 1.816002e-02 2.201292e-02 6.006687e-01 6.013462e-01 4.615817e-02 5.595129e-02 1.526748e+00 1.528470e+00 < Transition dipole moment: 0 -> 2 7.633253e-02 6.006544e-01 -1.887082e-02 6.057792e-01 1.940180e-01 1.526711e+00 -4.796486e-02 1.539737e+00 < Transition dipole moment: 0 -> 3 -4.760309e-03 -9.783772e-03 1.725650e-03 1.101638e-02 -1.209950e-02 -2.486787e-02 4.386165e-03 2.800085e-02 < Transition dipole moment: 0 -> 4 -1.355815e-03 3.713544e-02 -9.550730e-03 3.836790e-02 -3.446139e-03 9.438889e-02 -2.427554e-02 9.752149e-02 < Transition dipole moment: 0 -> 5 7.519027e-01 -6.411535e-02 -6.697046e-03 7.546611e-01 1.911147e+00 -1.629650e-01 -1.702220e-02 1.918158e+00 < Transition dipole moment: 0 -> 6 7.851075e-02 5.781276e-03 8.781135e-03 7.921155e-02 1.995545e-01 1.469454e-02 2.231942e-02 2.013357e-01 < Transition dipole moment: 0 -> 7 -1.421625e-03 -1.832990e-02 3.370881e-02 3.839649e-02 -3.613412e-03 -4.658996e-02 8.567927e-02 9.759415e-02 < Transition dipole moment: 0 -> 8 -1.173251e-03 -2.691986e-03 7.392701e-04 3.028172e-03 -2.982107e-03 -6.842348e-03 1.879038e-03 7.696848e-03 < Transition dipole moment: 0 -> 9 5.741234e-02 1.524906e-01 9.031831e-03 1.631904e-01 1.459276e-01 3.875924e-01 2.295663e-02 4.147888e-01 < Transition dipole moment: 0 -> 10 -3.602896e-02 -4.418831e-02 -1.144680e-01 1.278813e-01 -9.157649e-02 -1.123155e-01 -2.909487e-01 3.250418e-01 < Transition dipole moment: 0 -> 11 1.215621e-01 5.922387e-01 -5.955192e-02 6.075117e-01 3.089802e-01 1.505321e+00 -1.513659e-01 1.544141e+00 < Transition dipole moment: 0 -> 12 -1.172043e-02 -7.571266e-02 -7.308069e-01 7.348119e-01 -2.979036e-02 -1.924424e-01 -1.857526e+00 1.867706e+00 < Transition dipole moment: 0 -> 13 -6.572708e-01 -5.325660e-02 -3.157722e-02 6.601805e-01 -1.670616e+00 -1.353648e-01 -8.026131e-02 1.678012e+00 < Transition dipole moment: 0 -> 14 3.040647e-01 1.297747e-02 -4.508307e-02 3.076625e-01 7.728554e-01 3.298544e-02 -1.145897e-01 7.820002e-01 < Transition dipole moment: 0 -> 15 3.626951e-02 1.738186e-02 2.508315e-02 4.740012e-02 9.218793e-02 4.418030e-02 6.375503e-02 1.204791e-01 < Transition dipole moment: 0 -> 16 -5.637971e-02 3.237301e-02 -9.621118e-03 6.572099e-02 -1.433030e-01 8.228400e-02 -2.445445e-02 1.670461e-01 < Transition dipole moment: 0 -> 17 1.966879e-01 -1.011647e-02 3.542303e-03 1.969798e-01 4.999310e-01 -2.571350e-02 9.003639e-03 5.006728e-01 < Transition dipole moment: 0 -> 18 5.030278e-02 -4.389963e-02 -8.853060e-01 8.878199e-01 1.278569e-01 -1.115817e-01 -2.250224e+00 2.256614e+00 < Transition dipole moment: 0 -> 19 1.373652e-01 1.025575e-02 -4.272912e-02 1.442226e-01 3.491477e-01 2.606753e-02 -1.086066e-01 3.665774e-01 < Transition dipole moment: 0 -> 20 1.833845e-01 -9.572945e-01 6.564648e-02 9.769094e-01 4.661171e-01 -2.433200e+00 1.668567e-01 2.483057e+00 < Transition dipole moment: 0 -> 21 -1.219875e-02 8.049629e-03 4.249221e-03 1.522044e-02 -3.100613e-02 2.046012e-02 1.080045e-02 3.868652e-02 < Transition dipole moment: 0 -> 22 -3.536283e-02 9.601016e-05 7.548296e-03 3.615958e-02 -8.988336e-02 2.440335e-04 1.918586e-02 9.190851e-02 < Transition dipole moment: 0 -> 23 5.463187e-03 -5.923888e-02 8.626587e-01 8.647075e-01 1.388604e-02 -1.505702e-01 2.192660e+00 2.197868e+00 < Transition dipole moment: 0 -> 24 4.299134e-02 8.143660e-01 9.296786e-02 8.207821e-01 1.092731e-01 2.069912e+00 2.363008e-01 2.086221e+00 < Transition dipole moment: 0 -> 25 8.066258e-01 1.988667e-01 2.930515e-03 8.307838e-01 2.050239e+00 5.054687e-01 7.448628e-03 2.111642e+00 < Transition dipole moment: 0 -> 26 -1.914500e-02 7.024923e-02 -1.378324e-01 1.558822e-01 -4.866173e-02 1.785558e-01 -3.503352e-01 3.962131e-01 < Transition dipole moment: 0 -> 27 2.257493e-02 -8.859571e-02 1.346011e-01 1.627154e-01 5.737976e-02 -2.251879e-01 3.421220e-01 4.135813e-01 < Transition dipole moment: 0 -> 28 -9.458500e-02 3.175079e-01 4.293678e-01 5.423231e-01 -2.404111e-01 8.070248e-01 1.091344e+00 1.378448e+00 < Transition dipole moment: 0 -> 29 2.688823e-02 -9.961667e-02 6.733013e-01 6.811615e-01 6.834307e-02 -2.532004e-01 1.711361e+00 1.731340e+00 < Transition dipole moment: 0 -> 30 1.644205e-01 -7.693755e-01 7.793242e-02 7.905987e-01 4.179154e-01 -1.955558e+00 1.980845e-01 2.009502e+00 < Transition dipole moment: 0 -> 31 -9.062219e-03 -4.478920e-02 -2.130906e-01 2.179354e-01 -2.303387e-02 -1.138428e-01 -5.416225e-01 5.539365e-01 < Transition dipole moment: 0 -> 32 7.482343e-02 -1.862845e-02 -1.155606e-02 7.796863e-02 1.901822e-01 -4.734880e-02 -2.937259e-02 1.981765e-01 < Transition dipole moment: 0 -> 33 -7.056017e-03 3.621854e-03 2.353980e-03 8.273236e-03 -1.793461e-02 9.205837e-03 5.983223e-03 2.102847e-02 < Transition dipole moment: 0 -> 34 -1.683991e-03 2.554481e-03 2.367630e-03 3.868704e-03 -4.280280e-03 6.492844e-03 6.017917e-03 9.833267e-03 < Transition dipole moment: 0 -> 35 9.954716e-01 -1.821557e-02 -4.649152e-03 9.956491e-01 2.530237e+00 -4.629936e-02 -1.181697e-02 2.530688e+00 < Transition dipole moment: 0 -> 36 -8.461485e-03 -5.894984e-03 -3.490078e-03 1.088707e-02 -2.150695e-02 -1.498356e-02 -8.870895e-03 2.767217e-02 < Transition dipole moment: 0 -> 37 1.747083e-01 3.035987e-02 6.970318e-03 1.774635e-01 4.440644e-01 7.716711e-02 1.771678e-02 4.510674e-01 < Transition dipole moment: 0 -> 38 -1.376540e-02 2.117361e-02 2.287825e-01 2.301722e-01 -3.498816e-02 5.381796e-02 5.815072e-01 5.850395e-01 < Transition dipole moment: 0 -> 39 6.320460e-03 1.647900e-02 -2.052918e-01 2.060491e-01 1.606501e-02 4.188545e-02 -5.217998e-01 5.237247e-01 < Transition dipole moment: 0 -> 40 1.163611e-02 -5.958236e-02 -2.679928e-02 6.636006e-02 2.957605e-02 -1.514433e-01 -6.811699e-02 1.686705e-01 < Transition dipole moment: 0 -> 41 -3.803020e-02 3.269466e-01 -1.427425e-02 3.294603e-01 -9.666314e-02 8.310155e-01 -3.628154e-02 8.374048e-01 < Transition dipole moment: 0 -> 42 6.199524e-02 5.626028e-03 3.523620e-03 6.234964e-02 1.575762e-01 1.429994e-02 8.956150e-03 1.584770e-01 < Transition dipole moment: 0 -> 43 7.485521e-01 4.779958e-03 3.681053e-03 7.485764e-01 1.902630e+00 1.214944e-02 9.356305e-03 1.902692e+00 < Transition dipole moment: 0 -> 44 5.870452e-02 3.712041e-03 1.107456e-03 5.883219e-02 1.492120e-01 9.435068e-03 2.814873e-03 1.495365e-01 < Transition dipole moment: 0 -> 45 8.886961e-03 -2.111698e-03 -1.481154e-02 1.740169e-02 2.258841e-02 -5.367402e-03 -3.764718e-02 4.423070e-02 < Transition dipole moment: 0 -> 46 7.720233e-03 -1.588283e-03 -5.974635e-02 6.026401e-02 1.962288e-02 -4.037014e-03 -1.518601e-01 1.531759e-01 < Transition dipole moment: 0 -> 47 3.807372e-03 6.885691e-03 2.101261e-02 2.243744e-02 9.677377e-03 1.750168e-02 5.340874e-02 5.703029e-02 < Transition dipole moment: 0 -> 48 1.949550e-02 -5.988391e-02 7.544402e-04 6.298196e-02 4.955263e-02 -1.522098e-01 1.917596e-03 1.600842e-01 < Transition dipole moment: 0 -> 49 9.910273e-02 9.947454e-03 3.077606e-03 9.964825e-02 2.518941e-01 2.528391e-02 7.822497e-03 2.532806e-01 > Transition dipole moment: 0 -> 1 -1.469169e-01 -2.553783e-01 6.426220e-01 7.069411e-01 -3.734255e-01 -6.491070e-01 1.633383e+00 1.796865e+00 > Transition dipole moment: 0 -> 2 -1.023942e-01 -4.261585e-01 -4.049551e-02 4.401540e-01 -2.602602e-01 -1.083187e+00 -1.029293e-01 1.118760e+00 > Transition dipole moment: 0 -> 3 3.372086e-02 7.580699e-02 -1.985971e-01 2.152315e-01 8.570989e-02 1.926822e-01 -5.047837e-01 5.470641e-01 > Transition dipole moment: 0 -> 4 -5.237051e-01 3.849271e-02 5.285940e-02 5.277716e-01 -1.331126e+00 9.783873e-02 1.343552e-01 1.341462e+00 > Transition dipole moment: 0 -> 5 5.947737e-02 3.438147e-01 1.634665e-01 3.853147e-01 1.511764e-01 8.738900e-01 4.154905e-01 9.793725e-01 > Transition dipole moment: 0 -> 6 2.014140e-01 2.143752e-01 -9.244800e-02 3.083357e-01 5.119433e-01 5.448874e-01 -2.349794e-01 7.837114e-01 > Transition dipole moment: 0 -> 7 3.816260e-01 1.004944e-01 -2.812705e-01 4.846139e-01 9.699966e-01 2.554313e-01 -7.149185e-01 1.231766e+00 > Transition dipole moment: 0 -> 8 3.387510e-01 -1.642957e-01 1.975997e-01 4.251952e-01 8.610192e-01 -4.175981e-01 5.022484e-01 1.080738e+00 > Transition dipole moment: 0 -> 9 1.088571e-02 1.275284e-01 9.505340e-02 1.594275e-01 2.766872e-02 3.241449e-01 2.416017e-01 4.052244e-01 > Transition dipole moment: 0 -> 10 -5.600475e-02 -3.271320e-01 -2.354450e-01 4.069229e-01 -1.423499e-01 -8.314868e-01 -5.984417e-01 1.034295e+00 > Transition dipole moment: 0 -> 11 2.411978e-01 2.721224e-01 -2.690543e-01 4.523464e-01 6.130638e-01 6.916664e-01 -6.838681e-01 1.149750e+00 > Transition dipole moment: 0 -> 12 6.043653e-02 -2.936354e-01 -3.814813e-01 4.851827e-01 1.536144e-01 -7.463468e-01 -9.696289e-01 1.233212e+00 > Transition dipole moment: 0 -> 13 -6.835118e-02 -1.256633e-01 3.356832e-01 3.648922e-01 -1.737314e-01 -3.194044e-01 8.532217e-01 9.274638e-01 > Transition dipole moment: 0 -> 14 -3.156738e-01 -1.568181e-01 3.724326e-01 5.127845e-01 -8.023629e-01 -3.985920e-01 9.466294e-01 1.303368e+00 > Transition dipole moment: 0 -> 15 -4.871048e-01 1.065896e-01 -4.266105e-01 6.562233e-01 -1.238097e+00 2.709238e-01 -1.084336e+00 1.667953e+00 > Transition dipole moment: 0 -> 16 2.595138e-01 1.480978e-01 2.594657e-01 3.957307e-01 6.596184e-01 3.764272e-01 6.594962e-01 1.005847e+00 > Transition dipole moment: 0 -> 17 3.179541e-02 3.159903e-01 -6.352227e-03 3.176495e-01 8.081588e-02 8.031674e-01 -1.614575e-02 8.073845e-01 > Transition dipole moment: 0 -> 18 -3.831789e-02 1.118097e-01 8.711464e-02 1.468285e-01 -9.739437e-02 2.841918e-01 2.214234e-01 3.732010e-01 > Transition dipole moment: 0 -> 19 -1.236781e-01 -5.073036e-02 -5.640727e-01 5.796964e-01 -3.143585e-01 -1.289437e-01 -1.433730e+00 1.473442e+00 > Transition dipole moment: 0 -> 20 -2.381903e-01 3.698249e-01 -2.692013e-01 5.157271e-01 -6.054195e-01 9.400014e-01 -6.842415e-01 1.310848e+00 > Transition dipole moment: 0 -> 21 8.977416e-02 7.927530e-02 1.722796e-02 1.209991e-01 2.281832e-01 2.014978e-01 4.378913e-02 3.075490e-01 > Transition dipole moment: 0 -> 22 2.351994e-01 -8.166333e-01 -3.136530e-01 9.058625e-01 5.978175e-01 -2.075675e+00 -7.972264e-01 2.302473e+00 > Transition dipole moment: 0 -> 23 -2.265683e-02 -4.581803e-01 7.412798e-01 8.717443e-01 -5.758792e-02 -1.164578e+00 1.884146e+00 2.215754e+00 > Transition dipole moment: 0 -> 24 1.955612e-02 5.477923e-01 2.624199e-01 6.077195e-01 4.970670e-02 1.392349e+00 6.670049e-01 1.544669e+00 > Transition dipole moment: 0 -> 25 5.577762e-01 3.084968e-01 -1.408548e-01 6.527822e-01 1.417726e+00 7.841207e-01 -3.580174e-01 1.659207e+00 > Transition dipole moment: 0 -> 26 1.236344e-01 -2.159198e-01 -1.396701e-01 2.853324e-01 3.142474e-01 -5.488136e-01 -3.550060e-01 7.252428e-01 > Transition dipole moment: 0 -> 27 3.041103e-01 2.805528e-01 2.791811e-01 4.991343e-01 7.729713e-01 7.130943e-01 7.096078e-01 1.268673e+00 > Transition dipole moment: 0 -> 28 -3.723562e-01 2.077308e-01 1.579926e-01 4.547118e-01 -9.464351e-01 5.279992e-01 4.015771e-01 1.155762e+00 > Transition dipole moment: 0 -> 29 3.960512e-02 3.882193e-01 4.868893e-01 6.239743e-01 1.006662e-01 9.867552e-01 1.237549e+00 1.585985e+00 > Transition dipole moment: 0 -> 30 -3.304831e-01 4.739884e-01 -4.752703e-01 7.481751e-01 -8.400045e-01 1.204759e+00 -1.208017e+00 1.901672e+00 > Transition dipole moment: 0 -> 31 7.174571e-02 -4.324264e-01 -2.586533e-01 5.089612e-01 1.823595e-01 -1.099118e+00 -6.574312e-01 1.293651e+00 > Transition dipole moment: 0 -> 32 1.629818e-01 1.064260e-01 -1.367389e-01 2.378803e-01 4.142584e-01 2.705079e-01 -3.475556e-01 6.046317e-01 > Transition dipole moment: 0 -> 33 -1.083867e-01 3.100501e-03 -3.642835e-02 1.143867e-01 -2.754916e-01 7.880688e-03 -9.259166e-02 2.907421e-01 > Transition dipole moment: 0 -> 34 9.626055e-02 -1.174121e-02 1.315693e-02 9.786242e-02 2.446700e-01 -2.984319e-02 3.344160e-02 2.487415e-01 > Transition dipole moment: 0 -> 35 9.417368e-01 -4.468951e-02 2.643304e-02 9.431671e-01 2.393657e+00 -1.135894e-01 6.718611e-02 2.397292e+00 > Transition dipole moment: 0 -> 36 -2.850277e-01 -3.678710e-02 9.795874e-02 3.036281e-01 -7.244684e-01 -9.350351e-02 2.489863e-01 7.717458e-01 > Transition dipole moment: 0 -> 37 5.446396e-02 1.298162e-02 -3.482771e-03 5.609790e-02 1.384336e-01 3.299598e-02 -8.852322e-03 1.425867e-01 > Transition dipole moment: 0 -> 38 8.413028e-02 1.984817e-03 2.065571e-01 2.230419e-01 2.138379e-01 5.044902e-03 5.250160e-01 5.669161e-01 > Transition dipole moment: 0 -> 39 2.393068e-02 7.779529e-03 -2.069707e-01 2.084947e-01 6.082573e-02 1.977359e-02 -5.260671e-01 5.299409e-01 > Transition dipole moment: 0 -> 40 -1.287733e-02 2.869032e-02 3.159400e-02 4.457736e-02 -3.273091e-02 7.292354e-02 8.030396e-02 1.133044e-01 > Transition dipole moment: 0 -> 41 4.702685e-02 -3.637084e-01 -6.294694e-02 3.720990e-01 1.195304e-01 -9.244547e-01 -1.599952e-01 9.457814e-01 > Transition dipole moment: 0 -> 42 9.430830e-02 -1.640519e-02 3.184788e-02 1.008835e-01 2.397078e-01 -4.169784e-02 8.094924e-02 2.564202e-01 > Transition dipole moment: 0 -> 43 -4.822382e-01 4.648388e-02 -8.195800e-02 4.913568e-01 -1.225727e+00 1.181503e-01 -2.083165e-01 1.248905e+00 > Transition dipole moment: 0 -> 44 5.117513e-01 8.664624e-03 -1.328484e-03 5.118264e-01 1.300742e+00 2.202328e-02 -3.376670e-03 1.300933e+00 > Transition dipole moment: 0 -> 45 -1.830386e-01 9.199244e-03 -3.499478e-02 1.865808e-01 -4.652379e-01 2.338215e-02 -8.894787e-02 4.742412e-01 > Transition dipole moment: 0 -> 46 -3.604929e-02 1.136391e-02 -6.540826e-02 7.554422e-02 -9.162817e-02 2.888418e-02 -1.662512e-01 1.920143e-01 > Transition dipole moment: 0 -> 47 -1.617860e-02 -1.090951e-02 9.576040e-03 2.173626e-02 -4.112190e-02 -2.772920e-02 2.433987e-02 5.524807e-02 > Transition dipole moment: 0 -> 48 4.938393e-02 -6.867341e-02 -1.805279e-02 8.649111e-02 1.255215e-01 -1.745504e-01 -4.588562e-02 2.198385e-01 > Transition dipole moment: 0 -> 49 9.445667e-02 3.879889e-03 1.559394e-02 9.581382e-02 2.400850e-01 9.861695e-03 3.963586e-02 2.435345e-01 < (inc. core rep.): -4.912965e+00 -1.336896e+02 < Total: -4.912965e+00 -1.336896e+02 > (inc. core rep.): -4.812994e+00 -1.309693e+02 > Total: -4.812994e+00 -1.309693e+02 < Energy of MO: 1 occ -9.529724e-01 -2.593191e+01 < Energy of MO: 2 occ -6.905779e-01 -1.879173e+01 > Energy of MO: 1 occ -9.529703e-01 -2.593185e+01 > Energy of MO: 2 occ -6.905787e-01 -1.879175e+01 < Energy of MO: 4 occ -5.644437e-01 -1.535942e+01 < Energy of MO: 5 occ -4.972347e-01 -1.353055e+01 < Energy of MO: 6 occ -4.889254e-01 -1.330444e+01 < Energy of MO: 7 unocc 1.399863e-01 3.809251e+00 < Energy of MO: 8 unocc 1.648523e-01 4.485894e+00 < Energy of MO: 9 unocc 2.514517e-01 6.842403e+00 < Energy of MO: 10 unocc 2.566716e-01 6.984445e+00 < Energy of MO: 11 unocc 2.619730e-01 7.128705e+00 < Energy of MO: 12 unocc 2.638385e-01 7.179468e+00 < Energy of MO: 13 unocc 3.421475e-01 9.310382e+00 > Energy of MO: 4 occ -5.644428e-01 -1.535939e+01 > Energy of MO: 5 occ -4.972339e-01 -1.353053e+01 > Energy of MO: 6 occ -4.889255e-01 -1.330445e+01 > Energy of MO: 7 unocc 1.399856e-01 3.809233e+00 > Energy of MO: 8 unocc 1.648513e-01 4.485869e+00 > Energy of MO: 9 unocc 2.514449e-01 6.842218e+00 > Energy of MO: 10 unocc 2.566765e-01 6.984578e+00 > Energy of MO: 11 unocc 2.619752e-01 7.128765e+00 > Energy of MO: 12 unocc 2.638363e-01 7.179410e+00 > Energy of MO: 13 unocc 3.421471e-01 9.310370e+00 < Electronic energy(SCF): -5.343724e+00 -1.454113e+02 > Electronic energy(SCF): -5.343729e+00 -1.454114e+02 < Core repulsion energy: 2.670698e+01 7.267398e+02 > Core repulsion energy: 2.670697e+01 7.267394e+02 < Total Dipole moment(SCF): 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 > Total Dipole moment(SCF): 1.296129e-01 -2.689764e-02 -9.144033e-03 1.326898e-01 3.294431e-01 -6.836700e-02 -2.324182e-02 3.372640e-01 < Electronic Dipole moment(SCF): 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 > Electronic Dipole moment(SCF): 1.573443e-01 -1.554611e-02 4.932242e-03 1.581874e-01 3.999295e-01 -3.951427e-02 1.253651e-02 4.020723e-01 < Core Dipole moment: -2.768702e-02 -1.130638e-02 -1.413123e-02 3.307714e-02 -7.037341e-02 -2.873795e-02 -3.591802e-02 8.407372e-02 > Core Dipole moment: -2.773148e-02 -1.135154e-02 -1.407628e-02 3.310640e-02 -7.048639e-02 -2.885274e-02 -3.577833e-02 8.414809e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.154986e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264390e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324139e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217279e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.484305e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576610e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597562e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219481e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.154732e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.264578e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.324235e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.217521e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.483461e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.576668e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.597877e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 2.219547e-02 < Excitation energies: 2 4.354300e-01 1.184875e+01 9.851206e-01 (5 -> 7) < Excitation energies: 3 4.502573e-01 1.225222e+01 9.815643e-01 (6 -> 8) < Excitation energies: 4 4.568217e-01 1.243085e+01 9.782081e-01 (5 -> 8) < Excitation energies: 5 4.986522e-01 1.356913e+01 9.919595e-01 (4 -> 7) < Excitation energies: 6 5.091360e-01 1.385441e+01 9.557023e-01 (4 -> 8) < Excitation energies: 7 5.168372e-01 1.406397e+01 6.824304e-01 (6 -> 12) < Excitation energies: 8 5.209699e-01 1.417643e+01 -7.053834e-01 (6 -> 11) < Excitation energies: 9 5.350979e-01 1.456087e+01 -6.433145e-01 (6 -> 9) < Excitation energies: 10 5.374209e-01 1.462408e+01 6.642274e-01 (6 -> 12) < Excitation energies: 11 5.399849e-01 1.469386e+01 -6.396351e-01 (6 -> 10) < Excitation energies: 12 5.469911e-01 1.488450e+01 6.341059e-01 (6 -> 11) < Excitation energies: 13 5.732337e-01 1.559861e+01 6.338304e-01 (5 -> 11) < Excitation energies: 14 5.751313e-01 1.565024e+01 8.544869e-01 (4 -> 9) < Excitation energies: 15 5.791634e-01 1.575996e+01 8.757651e-01 (4 -> 10) < Excitation energies: 16 5.850981e-01 1.592146e+01 -6.521026e-01 (4 -> 11) < Excitation energies: 17 5.856219e-01 1.593571e+01 6.614455e-01 (4 -> 12) < Excitation energies: 18 6.013091e-01 1.636258e+01 7.889690e-01 (6 -> 13) < Excitation energies: 19 6.057021e-01 1.648212e+01 6.396753e-01 (5 -> 12) < Excitation energies: 20 6.148194e-01 1.673022e+01 7.671727e-01 (5 -> 13) < Excitation energies: 21 6.199444e-01 1.686968e+01 9.856634e-01 (3 -> 7) < Excitation energies: 22 6.267215e-01 1.705410e+01 9.846358e-01 (2 -> 7) < Excitation energies: 23 6.535157e-01 1.778321e+01 9.482204e-01 (3 -> 8) < Excitation energies: 24 6.594426e-01 1.794449e+01 9.460839e-01 (2 -> 8) < Excitation energies: 25 7.066031e-01 1.922780e+01 6.952704e-01 (4 -> 13) < Excitation energies: 26 7.241911e-01 1.970640e+01 -6.775447e-01 (2 -> 9) < Excitation energies: 27 7.282776e-01 1.981760e+01 -6.956982e-01 (3 -> 11) < Excitation energies: 28 7.371647e-01 2.005943e+01 5.801119e-01 (3 -> 9) < Excitation energies: 29 7.379316e-01 2.008030e+01 7.292444e-01 (3 -> 12) < Excitation energies: 30 7.388625e-01 2.010563e+01 5.993447e-01 (3 -> 10) < Excitation energies: 31 7.404538e-01 2.014893e+01 6.686804e-01 (3 -> 11) < Excitation energies: 32 7.848377e-01 2.135669e+01 6.221355e-01 (2 -> 11) < Excitation energies: 33 7.867718e-01 2.140932e+01 9.766259e-01 (3 -> 13) < Excitation energies: 34 7.954698e-01 2.164601e+01 9.387844e-01 (2 -> 13) < Excitation energies: 35 8.244787e-01 2.243539e+01 5.763941e-01 (4 -> 13) < Excitation energies: 36 9.083215e-01 2.471688e+01 9.132090e-01 (1 -> 7) < Excitation energies: 37 9.616440e-01 2.616788e+01 8.902421e-01 (1 -> 8) < Excitation energies: 38 1.003960e+00 2.731936e+01 9.951747e-01 (1 -> 9) < Excitation energies: 39 1.009165e+00 2.746099e+01 9.949558e-01 (1 -> 10) < Excitation energies: 40 1.014915e+00 2.761747e+01 9.864004e-01 (1 -> 11) < Excitation energies: 41 1.017038e+00 2.767523e+01 9.857869e-01 (1 -> 12) < Excitation energies: 42 1.088514e+00 2.962021e+01 9.743003e-01 (1 -> 13) < Excitation energies: 43 1.352754e+00 3.681060e+01 9.746811e-01 (0 -> 7) < Excitation energies: 44 1.358791e+00 3.697489e+01 9.932472e-01 (0 -> 8) < Excitation energies: 45 1.437606e+00 3.911956e+01 9.126840e-01 (0 -> 9) < Excitation energies: 46 1.445426e+00 3.933235e+01 8.983228e-01 (0 -> 10) < Excitation energies: 47 1.448136e+00 3.940609e+01 8.680721e-01 (0 -> 12) < Excitation energies: 48 1.452630e+00 3.952838e+01 8.851702e-01 (0 -> 11) < Excitation energies: 49 1.552843e+00 4.225536e+01 9.840627e-01 (0 -> 13) > Excitation energies: 2 4.354285e-01 1.184871e+01 9.851208e-01 (5 -> 7) > Excitation energies: 3 4.502569e-01 1.225221e+01 9.815657e-01 (6 -> 8) > Excitation energies: 4 4.568202e-01 1.243081e+01 9.782086e-01 (5 -> 8) > Excitation energies: 5 4.986502e-01 1.356907e+01 9.919528e-01 (4 -> 7) > Excitation energies: 6 5.091344e-01 1.385436e+01 9.556965e-01 (4 -> 8) > Excitation energies: 7 5.168336e-01 1.406387e+01 6.824038e-01 (6 -> 12) > Excitation energies: 8 5.209723e-01 1.417649e+01 -7.053627e-01 (6 -> 11) > Excitation energies: 9 5.350950e-01 1.456079e+01 -6.437006e-01 (6 -> 9) > Excitation energies: 10 5.374192e-01 1.462404e+01 6.645800e-01 (6 -> 12) > Excitation energies: 11 5.399859e-01 1.469388e+01 -6.399435e-01 (6 -> 10) > Excitation energies: 12 5.469923e-01 1.488454e+01 6.343791e-01 (6 -> 11) > Excitation energies: 13 5.732327e-01 1.559858e+01 6.340835e-01 (5 -> 11) > Excitation energies: 14 5.751260e-01 1.565010e+01 8.543603e-01 (4 -> 9) > Excitation energies: 15 5.791664e-01 1.576005e+01 8.758027e-01 (4 -> 10) > Excitation energies: 16 5.850983e-01 1.592146e+01 -6.498734e-01 (4 -> 11) > Excitation energies: 17 5.856180e-01 1.593561e+01 6.590612e-01 (4 -> 12) > Excitation energies: 18 6.013083e-01 1.636256e+01 7.889724e-01 (6 -> 13) > Excitation energies: 19 6.057021e-01 1.648212e+01 6.399682e-01 (5 -> 12) > Excitation energies: 20 6.148186e-01 1.673020e+01 7.671700e-01 (5 -> 13) > Excitation energies: 21 6.199443e-01 1.686968e+01 9.856610e-01 (3 -> 7) > Excitation energies: 22 6.267217e-01 1.705410e+01 9.846348e-01 (2 -> 7) > Excitation energies: 23 6.535147e-01 1.778318e+01 9.482197e-01 (3 -> 8) > Excitation energies: 24 6.594422e-01 1.794448e+01 9.460864e-01 (2 -> 8) > Excitation energies: 25 7.066019e-01 1.922777e+01 6.952682e-01 (4 -> 13) > Excitation energies: 26 7.241893e-01 1.970635e+01 -6.778770e-01 (2 -> 9) > Excitation energies: 27 7.282788e-01 1.981763e+01 -6.957966e-01 (3 -> 11) > Excitation energies: 28 7.371616e-01 2.005935e+01 5.805903e-01 (3 -> 9) > Excitation energies: 29 7.379302e-01 2.008026e+01 7.294902e-01 (3 -> 12) > Excitation energies: 30 7.388649e-01 2.010570e+01 5.999737e-01 (3 -> 10) > Excitation energies: 31 7.404559e-01 2.014899e+01 6.687697e-01 (3 -> 11) > Excitation energies: 32 7.848381e-01 2.135670e+01 6.226077e-01 (2 -> 11) > Excitation energies: 33 7.867704e-01 2.140928e+01 9.768842e-01 (3 -> 13) > Excitation energies: 34 7.954703e-01 2.164602e+01 9.387730e-01 (2 -> 13) > Excitation energies: 35 8.244777e-01 2.243536e+01 5.763854e-01 (4 -> 13) > Excitation energies: 36 9.083196e-01 2.471683e+01 9.132025e-01 (1 -> 7) > Excitation energies: 37 9.616414e-01 2.616780e+01 8.902356e-01 (1 -> 8) > Excitation energies: 38 1.003951e+00 2.731911e+01 9.951763e-01 (1 -> 9) > Excitation energies: 39 1.009168e+00 2.746107e+01 9.949549e-01 (1 -> 10) > Excitation energies: 40 1.014914e+00 2.761744e+01 9.863978e-01 (1 -> 11) > Excitation energies: 41 1.017035e+00 2.767515e+01 9.857818e-01 (1 -> 12) > Excitation energies: 42 1.088511e+00 2.962014e+01 9.743000e-01 (1 -> 13) > Excitation energies: 43 1.352752e+00 3.681056e+01 9.746546e-01 (0 -> 7) > Excitation energies: 44 1.358791e+00 3.697487e+01 9.932187e-01 (0 -> 8) > Excitation energies: 45 1.437602e+00 3.911944e+01 9.128445e-01 (0 -> 9) > Excitation energies: 46 1.445428e+00 3.933241e+01 8.984996e-01 (0 -> 10) > Excitation energies: 47 1.448136e+00 3.940609e+01 8.690764e-01 (0 -> 12) > Excitation energies: 48 1.452629e+00 3.952836e+01 8.861497e-01 (0 -> 11) > Excitation energies: 49 1.552843e+00 4.225535e+01 9.840625e-01 (0 -> 13) < Total dipole moment: 0 1.297713e-01 -2.689427e-02 -9.165900e-03 1.328454e-01 3.298457e-01 -6.835843e-02 -2.329740e-02 3.376594e-01 < Total dipole moment: 1 2.284085e-01 -1.879263e-02 2.603122e-03 2.291951e-01 5.805566e-01 -4.776610e-02 6.616477e-03 5.825558e-01 < Total dipole moment: 2 1.430656e-01 -2.948666e-02 -9.057507e-03 1.463533e-01 3.636366e-01 -7.494763e-02 -2.302189e-02 3.719929e-01 < Total dipole moment: 3 2.569295e-01 -1.931437e-02 7.595313e-04 2.576556e-01 6.530499e-01 -4.909223e-02 1.930536e-03 6.548953e-01 < Total dipole moment: 4 1.750361e-01 -2.959704e-02 -1.073406e-02 1.778450e-01 4.448975e-01 -7.522818e-02 -2.728326e-02 4.520370e-01 < Total dipole moment: 5 2.009570e-01 -4.246389e-02 -1.902975e-02 2.062741e-01 5.107818e-01 -1.079325e-01 -4.836882e-02 5.242966e-01 < Total dipole moment: 6 2.195294e-01 -4.079556e-02 -1.929412e-02 2.241198e-01 5.579881e-01 -1.036920e-01 -4.904078e-02 5.696558e-01 < Total dipole moment: 7 -1.792980e-01 -1.932667e-02 -1.769898e-05 1.803366e-01 -4.557301e-01 -4.912352e-02 -4.498633e-05 4.583700e-01 < Total dipole moment: 8 5.498330e-01 -1.625519e-02 5.720861e-03 5.501030e-01 1.397536e+00 -4.131657e-02 1.454098e-02 1.398223e+00 < Total dipole moment: 9 -1.206678e-01 -2.145770e-02 -1.492929e-03 1.225699e-01 -3.067070e-01 -5.454006e-02 -3.794648e-03 3.115417e-01 < Total dipole moment: 10 -4.245079e-02 4.315559e-04 3.308187e-04 4.245427e-02 -1.078992e-01 1.096906e-03 8.408575e-04 1.079080e-01 < Total dipole moment: 11 4.923155e-01 -6.054697e-03 -1.715026e-04 4.923528e-01 1.251341e+00 -1.538951e-02 -4.359163e-04 1.251436e+00 < Total dipole moment: 12 4.702525e-01 -1.800080e-02 1.711295e-03 4.706000e-01 1.195263e+00 -4.575347e-02 4.349679e-03 1.196146e+00 < Total dipole moment: 13 2.630473e-01 -5.408279e-02 5.760177e-04 2.685501e-01 6.685996e-01 -1.374648e-01 1.464091e-03 6.825863e-01 < Total dipole moment: 14 -1.474769e-01 -1.101436e-01 -2.777134e-02 1.861513e-01 -3.748490e-01 -2.799570e-01 -7.058772e-02 4.731494e-01 < Total dipole moment: 15 6.845135e-01 5.576877e-02 -2.480654e-02 6.872294e-01 1.739860e+00 1.417501e-01 -6.305194e-02 1.746763e+00 < Total dipole moment: 16 2.581969e-01 -3.382039e-02 5.553654e-03 2.604617e-01 6.562711e-01 -8.596287e-02 1.411598e-02 6.620277e-01 < Total dipole moment: 17 1.637082e-01 -3.876401e-03 4.353039e-03 1.638119e-01 4.161047e-01 -9.852831e-03 1.106432e-02 4.163684e-01 < Total dipole moment: 18 3.482815e-01 -1.063946e-02 -3.969291e-03 3.484666e-01 8.852435e-01 -2.704283e-02 -1.008893e-02 8.857139e-01 < Total dipole moment: 19 -1.394794e-02 1.730101e-02 5.204532e-03 2.282449e-02 -3.545214e-02 4.397479e-02 1.322860e-02 5.801407e-02 < Total dipole moment: 20 3.572665e-01 -4.034576e-02 1.679519e-03 3.595413e-01 9.080811e-01 -1.025487e-01 4.268912e-03 9.138631e-01 < Total dipole moment: 21 -1.291371e-02 -5.532923e-02 -4.638093e-03 5.700526e-02 -3.282338e-02 -1.406329e-01 -1.178886e-02 1.448930e-01 < Total dipole moment: 22 4.018651e-02 -8.076929e-03 -2.441267e-02 4.770924e-02 1.021439e-01 -2.052951e-02 -6.205083e-02 1.212648e-01 < Total dipole moment: 23 4.840334e-02 -5.255890e-02 -5.611159e-03 7.167152e-02 1.230290e-01 -1.335914e-01 -1.426215e-02 1.821709e-01 < Total dipole moment: 24 9.441681e-02 -1.117695e-02 -2.389492e-02 9.803278e-02 2.399836e-01 -2.840899e-02 -6.073484e-02 2.491745e-01 < Total dipole moment: 25 1.115988e-01 -3.436495e-02 -1.410772e-02 1.176192e-01 2.836559e-01 -8.734701e-02 -3.585826e-02 2.989582e-01 < Total dipole moment: 26 -2.990760e-01 -3.750935e-02 -1.780796e-02 3.019446e-01 -7.601756e-01 -9.533929e-02 -4.526334e-02 7.674668e-01 < Total dipole moment: 27 2.827942e-01 -4.243209e-02 -6.215349e-03 2.860274e-01 7.187913e-01 -1.078516e-01 -1.579784e-02 7.270093e-01 < Total dipole moment: 28 -1.838191e-01 -4.781404e-02 -1.224762e-02 1.903304e-01 -4.672216e-01 -1.215312e-01 -3.113035e-02 4.837716e-01 < Total dipole moment: 29 -2.084721e-01 2.004774e-03 -4.554936e-04 2.084823e-01 -5.298834e-01 5.095628e-03 -1.157750e-03 5.299092e-01 < Total dipole moment: 30 1.955802e-01 2.346377e-02 -5.872577e-03 1.970702e-01 4.971154e-01 5.963898e-02 -1.492660e-02 5.009025e-01 < Total dipole moment: 31 4.016773e-01 -1.157253e-02 -8.418421e-03 4.019321e-01 1.020962e+00 -2.941445e-02 -2.139750e-02 1.021610e+00 < Total dipole moment: 32 2.185277e-01 -3.673790e-02 -7.768249e-03 2.217304e-01 5.554421e-01 -9.337845e-02 -1.974492e-02 5.635826e-01 < Total dipole moment: 33 1.190849e-01 -4.505101e-02 6.903944e-04 1.273235e-01 3.026836e-01 -1.145083e-01 1.754808e-03 3.236241e-01 < Total dipole moment: 34 1.790154e-01 -2.742921e-03 -1.711741e-02 1.798528e-01 4.550118e-01 -6.971811e-03 -4.350811e-02 4.571404e-01 < Total dipole moment: 35 9.241873e-02 -1.505531e-02 -1.163579e-02 9.435717e-02 2.349050e-01 -3.826680e-02 -2.957523e-02 2.398321e-01 < Total dipole moment: 36 1.400664e-01 -3.913312e-02 -1.361348e-02 1.460662e-01 3.560134e-01 -9.946649e-02 -3.460201e-02 3.712633e-01 < Total dipole moment: 37 1.454388e-01 -3.565776e-02 -1.532334e-02 1.505282e-01 3.696687e-01 -9.063300e-02 -3.894805e-02 3.826045e-01 < Total dipole moment: 38 -4.455796e-01 -1.411357e-01 -3.515194e-02 4.687175e-01 -1.132551e+00 -3.587312e-01 -8.934734e-02 1.191361e+00 < Total dipole moment: 39 7.266227e-01 7.847773e-02 -2.966708e-02 7.314502e-01 1.846891e+00 1.994705e-01 -7.540621e-02 1.859161e+00 < Total dipole moment: 40 5.168549e-01 -9.220117e-02 1.645361e-02 5.252721e-01 1.313714e+00 -2.343520e-01 4.182092e-02 1.335109e+00 < Total dipole moment: 41 -2.106081e-01 3.996720e-02 1.274469e-02 2.147454e-01 -5.353126e-01 1.015865e-01 3.239378e-02 5.458285e-01 < Total dipole moment: 42 2.560885e-01 -2.986062e-02 -9.204619e-03 2.579878e-01 6.509122e-01 -7.589814e-02 -2.339581e-02 6.557397e-01 < Total dipole moment: 43 7.579149e-02 -7.403013e-02 -3.107098e-02 1.104093e-01 1.926428e-01 -1.881659e-01 -7.897456e-02 2.806325e-01 < Total dipole moment: 44 1.089042e-01 -7.571908e-02 -3.300988e-02 1.366863e-01 2.768068e-01 -1.924588e-01 -8.390275e-02 3.474220e-01 < Total dipole moment: 45 -3.101805e-01 -1.409414e-01 -5.100515e-02 3.444966e-01 -7.884002e-01 -3.582374e-01 -1.296422e-01 8.756233e-01 < Total dipole moment: 46 4.587002e-01 8.045783e-03 -4.580165e-02 4.610514e-01 1.165900e+00 2.045034e-02 -1.164162e-01 1.171876e+00 < Total dipole moment: 47 -1.011557e-01 -2.231002e-02 -4.583391e-03 1.036881e-01 -2.571122e-01 -5.670642e-02 -1.164982e-02 2.635489e-01 < Total dipole moment: 48 3.161505e-01 -1.010368e-01 -9.130854e-04 3.319042e-01 8.035746e-01 -2.568100e-01 -2.320832e-03 8.436166e-01 < Total dipole moment: 49 2.031752e-01 -6.463831e-02 -2.577873e-02 2.147622e-01 5.164199e-01 -1.642942e-01 -6.552302e-02 5.458712e-01 > Total dipole moment: 0 1.296129e-01 -2.689764e-02 -9.144033e-03 1.326898e-01 3.294431e-01 -6.836700e-02 -2.324182e-02 3.372640e-01 > Total dipole moment: 1 2.281765e-01 -1.876088e-02 2.585577e-03 2.289611e-01 5.799670e-01 -4.768542e-02 6.571882e-03 5.819612e-01 > Total dipole moment: 2 1.427911e-01 -2.949473e-02 -9.037806e-03 1.460853e-01 3.629389e-01 -7.496814e-02 -2.297182e-02 3.713119e-01 > Total dipole moment: 3 2.569899e-01 -1.927867e-02 7.541036e-04 2.577131e-01 6.532034e-01 -4.900150e-02 1.916741e-03 6.550416e-01 > Total dipole moment: 4 1.750525e-01 -2.959928e-02 -1.070263e-02 1.778596e-01 4.449391e-01 -7.523389e-02 -2.720338e-02 4.520741e-01 > Total dipole moment: 5 2.006465e-01 -4.248385e-02 -1.899486e-02 2.059726e-01 5.099926e-01 -1.079832e-01 -4.828014e-02 5.235301e-01 > Total dipole moment: 6 2.195041e-01 -4.081034e-02 -1.925144e-02 2.240940e-01 5.579238e-01 -1.037296e-01 -4.893230e-02 5.695904e-01 > Total dipole moment: 7 -1.792858e-01 -1.952799e-02 -3.223296e-05 1.803462e-01 -4.556991e-01 -4.963521e-02 -8.192803e-05 4.583943e-01 > Total dipole moment: 8 5.494770e-01 -1.599595e-02 5.712748e-03 5.497394e-01 1.396631e+00 -4.065766e-02 1.452036e-02 1.397299e+00 > Total dipole moment: 9 -1.209594e-01 -2.160797e-02 -1.503366e-03 1.228834e-01 -3.074481e-01 -5.492200e-02 -3.821177e-03 3.123386e-01 > Total dipole moment: 10 -4.242025e-02 3.437230e-04 3.126894e-04 4.242279e-02 -1.078215e-01 8.736568e-04 7.947774e-04 1.078280e-01 > Total dipole moment: 11 4.924072e-01 -5.877970e-03 -1.841653e-04 4.924423e-01 1.251574e+00 -1.494031e-02 -4.681015e-04 1.251664e+00 > Total dipole moment: 12 4.700823e-01 -1.786839e-02 1.708198e-03 4.704248e-01 1.194830e+00 -4.541693e-02 4.341808e-03 1.195701e+00 > Total dipole moment: 13 2.626095e-01 -5.408357e-02 5.917755e-04 2.681215e-01 6.674868e-01 -1.374668e-01 1.504144e-03 6.814969e-01 > Total dipole moment: 14 -1.476321e-01 -1.101513e-01 -2.764813e-02 1.862604e-01 -3.752433e-01 -2.799767e-01 -7.027456e-02 4.734269e-01 > Total dipole moment: 15 6.844096e-01 5.576529e-02 -2.485039e-02 6.871272e-01 1.739596e+00 1.417413e-01 -6.316340e-02 1.746503e+00 > Total dipole moment: 16 2.556010e-01 -3.332015e-02 5.546809e-03 2.578234e-01 6.496732e-01 -8.469140e-02 1.409858e-02 6.553218e-01 > Total dipole moment: 17 1.661233e-01 -4.344854e-03 4.335530e-03 1.662366e-01 4.222434e-01 -1.104352e-02 1.101982e-02 4.225315e-01 > Total dipole moment: 18 3.482205e-01 -1.061159e-02 -3.982898e-03 3.484049e-01 8.850884e-01 -2.697198e-02 -1.012352e-02 8.855571e-01 > Total dipole moment: 19 -1.374730e-02 1.725863e-02 5.158751e-03 2.265969e-02 -3.494217e-02 4.386707e-02 1.311224e-02 5.759519e-02 > Total dipole moment: 20 3.570911e-01 -4.030598e-02 1.695704e-03 3.593626e-01 9.076351e-01 -1.024476e-01 4.310051e-03 9.134088e-01 > Total dipole moment: 21 -1.332997e-02 -5.536605e-02 -4.623614e-03 5.713550e-02 -3.388140e-02 -1.407265e-01 -1.175206e-02 1.452240e-01 > Total dipole moment: 22 3.982789e-02 -8.073074e-03 -2.435398e-02 4.737670e-02 1.012324e-01 -2.051971e-02 -6.190165e-02 1.204196e-01 > Total dipole moment: 23 4.827591e-02 -5.258587e-02 -5.588082e-03 7.160352e-02 1.227051e-01 -1.336600e-01 -1.420349e-02 1.819980e-01 > Total dipole moment: 24 9.432826e-02 -1.116483e-02 -2.382846e-02 9.792992e-02 2.397586e-01 -2.837817e-02 -6.056590e-02 2.489131e-01 > Total dipole moment: 25 1.114181e-01 -3.439181e-02 -1.408505e-02 1.174529e-01 2.831966e-01 -8.741529e-02 -3.580062e-02 2.985355e-01 > Total dipole moment: 26 -2.995980e-01 -3.765862e-02 -1.777154e-02 3.024781e-01 -7.615024e-01 -9.571869e-02 -4.517076e-02 7.688227e-01 > Total dipole moment: 27 2.822908e-01 -4.223890e-02 -6.158101e-03 2.854998e-01 7.175119e-01 -1.073606e-01 -1.565234e-02 7.256683e-01 > Total dipole moment: 28 -1.845084e-01 -4.800673e-02 -1.219622e-02 1.910412e-01 -4.689736e-01 -1.220210e-01 -3.099971e-02 4.855783e-01 > Total dipole moment: 29 -2.086927e-01 1.808802e-03 -4.632779e-04 2.087010e-01 -5.304439e-01 4.597517e-03 -1.177535e-03 5.304652e-01 > Total dipole moment: 30 1.961534e-01 2.356431e-02 -5.894212e-03 1.976516e-01 4.985722e-01 5.989452e-02 -1.498160e-02 5.023804e-01 > Total dipole moment: 31 4.016322e-01 -1.137314e-02 -8.414079e-03 4.018813e-01 1.020847e+00 -2.890764e-02 -2.138646e-02 1.021481e+00 > Total dipole moment: 32 2.181843e-01 -3.669701e-02 -7.728647e-03 2.213838e-01 5.545694e-01 -9.327452e-02 -1.964426e-02 5.627017e-01 > Total dipole moment: 33 1.187882e-01 -4.508309e-02 6.944742e-04 1.270575e-01 3.019295e-01 -1.145898e-01 1.765178e-03 3.229479e-01 > Total dipole moment: 34 1.788178e-01 -2.721979e-03 -1.707174e-02 1.796515e-01 4.545095e-01 -6.918581e-03 -4.339204e-02 4.566286e-01 > Total dipole moment: 35 9.239194e-02 -1.507583e-02 -1.161744e-02 9.433195e-02 2.348369e-01 -3.831894e-02 -2.952859e-02 2.397679e-01 > Total dipole moment: 36 1.398369e-01 -3.915454e-02 -1.355799e-02 1.458466e-01 3.554299e-01 -9.952093e-02 -3.446098e-02 3.707053e-01 > Total dipole moment: 37 1.454736e-01 -3.568030e-02 -1.526439e-02 1.505612e-01 3.697572e-01 -9.069029e-02 -3.879822e-02 3.826884e-01 > Total dipole moment: 38 -4.456587e-01 -1.412004e-01 -3.497410e-02 4.687989e-01 -1.132752e+00 -3.588958e-01 -8.889532e-02 1.191568e+00 > Total dipole moment: 39 7.265505e-01 7.844559e-02 -2.968918e-02 7.313760e-01 1.846708e+00 1.993889e-01 -7.546238e-02 1.858973e+00 > Total dipole moment: 40 5.155840e-01 -9.191072e-02 1.652380e-02 5.239728e-01 1.310484e+00 -2.336138e-01 4.199932e-02 1.331806e+00 > Total dipole moment: 41 -2.094515e-01 3.970255e-02 1.269462e-02 2.135588e-01 -5.323727e-01 1.009138e-01 3.226652e-02 5.428125e-01 > Total dipole moment: 42 2.560332e-01 -2.987499e-02 -9.162264e-03 2.579330e-01 6.507716e-01 -7.593466e-02 -2.328816e-02 6.556005e-01 > Total dipole moment: 43 7.528446e-02 -7.405986e-02 -3.100419e-02 1.100630e-01 1.913540e-01 -1.882414e-01 -7.880481e-02 2.797524e-01 > Total dipole moment: 44 1.086788e-01 -7.574261e-02 -3.292946e-02 1.365005e-01 2.762341e-01 -1.925186e-01 -8.369836e-02 3.469497e-01 > Total dipole moment: 45 -3.109056e-01 -1.410641e-01 -5.085188e-02 3.451772e-01 -7.902434e-01 -3.585492e-01 -1.292526e-01 8.773531e-01 > Total dipole moment: 46 4.586933e-01 8.064755e-03 -4.578592e-02 4.610434e-01 1.165882e+00 2.049857e-02 -1.163762e-01 1.171856e+00 > Total dipole moment: 47 -1.021212e-01 -2.222016e-02 -4.601311e-03 1.046119e-01 -2.595663e-01 -5.647802e-02 -1.169537e-02 2.658970e-01 > Total dipole moment: 48 3.163796e-01 -1.010990e-01 -8.503058e-04 3.321412e-01 8.041570e-01 -2.569681e-01 -2.161262e-03 8.442190e-01 > Total dipole moment: 49 2.028258e-01 -6.465454e-02 -2.572727e-02 2.144304e-01 5.155319e-01 -1.643355e-01 -6.539221e-02 5.450279e-01 < Electronic dipole moment: 0 1.574583e-01 -1.558789e-02 4.965335e-03 1.583059e-01 4.002192e-01 -3.962048e-02 1.262062e-02 4.023735e-01 < Electronic dipole moment: 1 2.560955e-01 -7.486249e-03 1.673436e-02 2.567508e-01 6.509300e-01 -1.902815e-02 4.253450e-02 6.525957e-01 < Electronic dipole moment: 2 1.707527e-01 -1.818028e-02 5.073728e-03 1.717927e-01 4.340100e-01 -4.620968e-02 1.289613e-02 4.366536e-01 < Electronic dipole moment: 3 2.846166e-01 -8.007989e-03 1.489077e-02 2.851183e-01 7.234233e-01 -2.035428e-02 3.784856e-02 7.246986e-01 < Electronic dipole moment: 4 2.027231e-01 -1.829066e-02 3.397175e-03 2.035749e-01 5.152709e-01 -4.649023e-02 8.634760e-03 5.174360e-01 < Electronic dipole moment: 5 2.286440e-01 -3.115752e-02 -4.898520e-03 2.308091e-01 5.811552e-01 -7.919452e-02 -1.245080e-02 5.866584e-01 < Electronic dipole moment: 6 2.472164e-01 -2.948918e-02 -5.162888e-03 2.490225e-01 6.283615e-01 -7.495403e-02 -1.312276e-02 6.329522e-01 < Electronic dipole moment: 7 -1.516109e-01 -8.020297e-03 1.411354e-02 1.524775e-01 -3.853567e-01 -2.038557e-02 3.587304e-02 3.875593e-01 < Electronic dipole moment: 8 5.775200e-01 -4.948809e-03 1.985210e-02 5.778823e-01 1.467910e+00 -1.257862e-02 5.045900e-02 1.468831e+00 < Electronic dipole moment: 9 -9.298077e-02 -1.015133e-02 1.263831e-02 9.438326e-02 -2.363336e-01 -2.580210e-02 3.212338e-02 2.398984e-01 < Electronic dipole moment: 10 -1.476377e-02 1.173793e-02 1.446205e-02 2.376760e-02 -3.752576e-02 2.983486e-02 3.675888e-02 6.041123e-02 < Electronic dipole moment: 11 5.200025e-01 5.251680e-03 1.395973e-02 5.202164e-01 1.321715e+00 1.334844e-02 3.548211e-02 1.322258e+00 < Electronic dipole moment: 12 4.979395e-01 -6.694420e-03 1.584253e-02 4.982364e-01 1.265636e+00 -1.701552e-02 4.026770e-02 1.266391e+00 < Electronic dipole moment: 13 2.907343e-01 -4.277642e-02 1.470725e-02 2.942321e-01 7.389730e-01 -1.087268e-01 3.738211e-02 7.478636e-01 < Electronic dipole moment: 14 -1.197899e-01 -9.883717e-02 -1.364011e-02 1.558989e-01 -3.044756e-01 -2.512191e-01 -3.466970e-02 3.962555e-01 < Electronic dipole moment: 15 7.122006e-01 6.707514e-02 -1.067530e-02 7.154318e-01 1.810234e+00 1.704880e-01 -2.713391e-02 1.818447e+00 < Electronic dipole moment: 16 2.858839e-01 -2.251401e-02 1.968489e-02 2.874439e-01 7.266445e-01 -5.722492e-02 5.003401e-02 7.306096e-01 < Electronic dipole moment: 17 1.913952e-01 7.429977e-03 1.848427e-02 1.924292e-01 4.864781e-01 1.888512e-02 4.698235e-02 4.891063e-01 < Electronic dipole moment: 18 3.759685e-01 6.669131e-04 1.016194e-02 3.761064e-01 9.556169e-01 1.695124e-03 2.582909e-02 9.559674e-01 < Electronic dipole moment: 19 1.373908e-02 2.860739e-02 1.933577e-02 3.716203e-02 3.492127e-02 7.271274e-02 4.914663e-02 9.445649e-02 < Electronic dipole moment: 20 3.849536e-01 -2.903938e-02 1.581075e-02 3.863709e-01 9.784545e-01 -7.381076e-02 4.018694e-02 9.820572e-01 < Electronic dipole moment: 21 1.477331e-02 -4.402286e-02 9.493142e-03 4.739602e-02 3.755003e-02 -1.118950e-01 2.412917e-02 1.204687e-01 < Electronic dipole moment: 22 6.787354e-02 3.229449e-03 -1.028144e-02 6.872375e-02 1.725174e-01 8.208442e-03 -2.613281e-02 1.746784e-01 < Electronic dipole moment: 23 7.609036e-02 -4.125253e-02 8.520076e-03 8.697187e-02 1.934025e-01 -1.048535e-01 2.165588e-02 2.210605e-01 < Electronic dipole moment: 24 1.221038e-01 1.294233e-04 -9.763686e-03 1.224936e-01 3.103571e-01 3.289613e-04 -2.481682e-02 3.113479e-01 < Electronic dipole moment: 25 1.392858e-01 -2.305857e-02 2.351359e-05 1.411816e-01 3.540293e-01 -5.860906e-02 5.976560e-05 3.588479e-01 < Electronic dipole moment: 26 -2.713890e-01 -2.620298e-02 -3.676728e-03 2.726758e-01 -6.898022e-01 -6.660133e-02 -9.345312e-03 6.930729e-01 < Electronic dipole moment: 27 3.104812e-01 -3.112572e-02 7.915886e-03 3.121379e-01 7.891647e-01 -7.911370e-02 2.012018e-02 7.933755e-01 < Electronic dipole moment: 28 -1.561321e-01 -3.650766e-02 1.883616e-03 1.603545e-01 -3.968482e-01 -9.279324e-02 4.787675e-03 4.075807e-01 < Electronic dipole moment: 29 -1.807851e-01 1.331115e-02 1.367574e-02 1.817896e-01 -4.595100e-01 3.383358e-02 3.476027e-02 4.620632e-01 < Electronic dipole moment: 30 2.232672e-01 3.477015e-02 8.258658e-03 2.261093e-01 5.674888e-01 8.837693e-02 2.099142e-02 5.747127e-01 < Electronic dipole moment: 31 4.293643e-01 -2.661565e-04 5.712814e-03 4.294024e-01 1.091335e+00 -6.765025e-04 1.452053e-02 1.091432e+00 < Electronic dipole moment: 32 2.462147e-01 -2.543153e-02 6.362986e-03 2.476064e-01 6.258155e-01 -6.464050e-02 1.617310e-02 6.293528e-01 < Electronic dipole moment: 33 1.467719e-01 -3.374463e-02 1.482163e-02 1.513287e-01 3.730570e-01 -8.577032e-02 3.767283e-02 3.846392e-01 < Electronic dipole moment: 34 2.067024e-01 8.563457e-03 -2.986171e-03 2.069013e-01 5.253852e-01 2.176614e-02 -7.590090e-03 5.258907e-01 < Electronic dipole moment: 35 1.201058e-01 -3.748935e-03 2.495445e-03 1.201902e-01 3.052784e-01 -9.528845e-03 6.342789e-03 3.054930e-01 < Electronic dipole moment: 36 1.677535e-01 -2.782674e-02 5.177597e-04 1.700465e-01 4.263868e-01 -7.072854e-02 1.316014e-03 4.322152e-01 < Electronic dipole moment: 37 1.731258e-01 -2.435138e-02 -1.192105e-03 1.748341e-01 4.400421e-01 -6.189505e-02 -3.030028e-03 4.443841e-01 < Electronic dipole moment: 38 -4.178926e-01 -1.298293e-01 -2.102071e-02 4.381001e-01 -1.062177e+00 -3.299933e-01 -5.342932e-02 1.113540e+00 < Electronic dipole moment: 39 7.543097e-01 8.978411e-02 -1.553585e-02 7.597932e-01 1.917264e+00 2.282085e-01 -3.948819e-02 1.931202e+00 < Electronic dipole moment: 40 5.445419e-01 -8.089479e-02 3.058485e-02 5.513667e-01 1.384088e+00 -2.056141e-01 7.773894e-02 1.401435e+00 < Electronic dipole moment: 41 -1.829211e-01 5.127357e-02 2.687593e-02 1.918630e-01 -4.649392e-01 1.303245e-01 6.831180e-02 4.876673e-01 < Electronic dipole moment: 42 2.837755e-01 -1.855424e-02 4.926616e-03 2.844241e-01 7.212856e-01 -4.716018e-02 1.252221e-02 7.229342e-01 < Electronic dipole moment: 43 1.034785e-01 -6.272375e-02 -1.693974e-02 1.221844e-01 2.630162e-01 -1.594279e-01 -4.305654e-02 3.105618e-01 < Electronic dipole moment: 44 1.365912e-01 -6.441271e-02 -1.887864e-02 1.521925e-01 3.471803e-01 -1.637208e-01 -4.798473e-02 3.868348e-01 < Electronic dipole moment: 45 -2.824934e-01 -1.296350e-01 -3.687391e-02 3.129976e-01 -7.180268e-01 -3.294995e-01 -9.372416e-02 7.955606e-01 < Electronic dipole moment: 46 4.863872e-01 1.935216e-02 -3.167041e-02 4.878012e-01 1.236273e+00 4.918830e-02 -8.049818e-02 1.239867e+00 < Electronic dipole moment: 47 -7.346868e-02 -1.100364e-02 9.547844e-03 7.489918e-02 -1.867388e-01 -2.796847e-02 2.426820e-02 1.903748e-01 < Electronic dipole moment: 48 3.438375e-01 -8.973042e-02 1.321815e-02 3.555988e-01 8.739480e-01 -2.280720e-01 3.359719e-02 9.038422e-01 < Electronic dipole moment: 49 2.308622e-01 -5.333193e-02 -1.164750e-02 2.372284e-01 5.867933e-01 -1.355563e-01 -2.960500e-02 6.029746e-01 > Electronic dipole moment: 0 1.573443e-01 -1.554611e-02 4.932242e-03 1.581874e-01 3.999295e-01 -3.951427e-02 1.253651e-02 4.020723e-01 > Electronic dipole moment: 1 2.559080e-01 -7.409346e-03 1.666185e-02 2.565569e-01 6.504534e-01 -1.883268e-02 4.235021e-02 6.521027e-01 > Electronic dipole moment: 2 1.705226e-01 -1.814319e-02 5.038470e-03 1.715591e-01 4.334253e-01 -4.611540e-02 1.280652e-02 4.360597e-01 > Electronic dipole moment: 3 2.847214e-01 -7.927133e-03 1.483038e-02 2.852176e-01 7.236898e-01 -2.014877e-02 3.769507e-02 7.249509e-01 > Electronic dipole moment: 4 2.027840e-01 -1.824775e-02 3.373644e-03 2.036313e-01 5.154255e-01 -4.638116e-02 8.574950e-03 5.175792e-01 > Electronic dipole moment: 5 2.283780e-01 -3.113231e-02 -4.918589e-03 2.305426e-01 5.804790e-01 -7.913045e-02 -1.250181e-02 5.859810e-01 > Electronic dipole moment: 6 2.472356e-01 -2.945880e-02 -5.175167e-03 2.490382e-01 6.284102e-01 -7.487682e-02 -1.315396e-02 6.329921e-01 > Electronic dipole moment: 7 -1.515543e-01 -8.176454e-03 1.404404e-02 1.524231e-01 -3.852127e-01 -2.078248e-02 3.569640e-02 3.874210e-01 > Electronic dipole moment: 8 5.772084e-01 -4.644414e-03 1.978902e-02 5.775662e-01 1.467118e+00 -1.180493e-02 5.029869e-02 1.468027e+00 > Electronic dipole moment: 9 -9.322790e-02 -1.025644e-02 1.257291e-02 9.462935e-02 -2.369617e-01 -2.606926e-02 3.195715e-02 2.405239e-01 > Electronic dipole moment: 10 -1.468877e-02 1.169526e-02 1.438896e-02 2.365548e-02 -3.733515e-02 2.972639e-02 3.657311e-02 6.012623e-02 > Electronic dipole moment: 11 5.201386e-01 5.473568e-03 1.389211e-02 5.203529e-01 1.322061e+00 1.391243e-02 3.531023e-02 1.322605e+00 > Electronic dipole moment: 12 4.978137e-01 -6.516854e-03 1.578447e-02 4.981065e-01 1.265317e+00 -1.656419e-02 4.012014e-02 1.266061e+00 > Electronic dipole moment: 13 2.903409e-01 -4.273204e-02 1.466805e-02 2.938351e-01 7.379732e-01 -1.086140e-01 3.728247e-02 7.468544e-01 > Electronic dipole moment: 14 -1.199006e-01 -9.879976e-02 -1.357186e-02 1.559543e-01 -3.047569e-01 -2.511240e-01 -3.449623e-02 3.963963e-01 > Electronic dipole moment: 15 7.121411e-01 6.711683e-02 -1.077411e-02 7.153780e-01 1.810082e+00 1.705940e-01 -2.738507e-02 1.818310e+00 > Electronic dipole moment: 16 2.833325e-01 -2.196862e-02 1.962308e-02 2.848596e-01 7.201596e-01 -5.583866e-02 4.987691e-02 7.240411e-01 > Electronic dipole moment: 17 1.938548e-01 7.006684e-03 1.841181e-02 1.948532e-01 4.927298e-01 1.780922e-02 4.679815e-02 4.952675e-01 > Electronic dipole moment: 18 3.759520e-01 7.399476e-04 1.009338e-02 3.760882e-01 9.555748e-01 1.880760e-03 2.565481e-02 9.559209e-01 > Electronic dipole moment: 19 1.398417e-02 2.861017e-02 1.923503e-02 3.720329e-02 3.554423e-02 7.271981e-02 4.889057e-02 9.456136e-02 > Electronic dipole moment: 20 3.848225e-01 -2.895445e-02 1.577198e-02 3.862324e-01 9.781215e-01 -7.359488e-02 4.008838e-02 9.817052e-01 > Electronic dipole moment: 21 1.440151e-02 -4.401452e-02 9.452661e-03 4.726557e-02 3.660499e-02 -1.118738e-01 2.402627e-02 1.201371e-01 > Electronic dipole moment: 22 6.755937e-02 3.278464e-03 -1.027770e-02 6.841526e-02 1.717188e-01 8.333026e-03 -2.612332e-02 1.738943e-01 > Electronic dipole moment: 23 7.600738e-02 -4.123433e-02 8.488193e-03 8.688752e-02 1.931915e-01 -1.048072e-01 2.157484e-02 2.208461e-01 > Electronic dipole moment: 24 1.220597e-01 1.867075e-04 -9.752180e-03 1.224488e-01 3.102450e-01 4.745632e-04 -2.478757e-02 3.112340e-01 > Electronic dipole moment: 25 1.391496e-01 -2.304028e-02 -8.771160e-06 1.410442e-01 3.536830e-01 -5.856255e-02 -2.229407e-05 3.584986e-01 > Electronic dipole moment: 26 -2.718666e-01 -2.630708e-02 -3.695267e-03 2.731614e-01 -6.910160e-01 -6.686595e-02 -9.392433e-03 6.943071e-01 > Electronic dipole moment: 27 3.100223e-01 -3.088736e-02 7.918174e-03 3.116578e-01 7.879982e-01 -7.850785e-02 2.012599e-02 7.921551e-01 > Electronic dipole moment: 28 -1.567769e-01 -3.665520e-02 1.880054e-03 1.610159e-01 -3.984872e-01 -9.316824e-02 4.778621e-03 4.092618e-01 > Electronic dipole moment: 29 -1.809612e-01 1.316034e-02 1.361300e-02 1.819491e-01 -4.599576e-01 3.345025e-02 3.460080e-02 4.624685e-01 > Electronic dipole moment: 30 2.238849e-01 3.491585e-02 8.182063e-03 2.267388e-01 5.690586e-01 8.874726e-02 2.079673e-02 5.763127e-01 > Electronic dipole moment: 31 4.293637e-01 -2.160150e-05 5.662197e-03 4.294010e-01 1.091334e+00 -5.490554e-05 1.439187e-02 1.091429e+00 > Electronic dipole moment: 32 2.459158e-01 -2.534547e-02 6.347629e-03 2.473000e-01 6.250558e-01 -6.442178e-02 1.613407e-02 6.285739e-01 > Electronic dipole moment: 33 1.465196e-01 -3.373156e-02 1.477075e-02 1.510761e-01 3.724159e-01 -8.573708e-02 3.754351e-02 3.839973e-01 > Electronic dipole moment: 34 2.065492e-01 8.629559e-03 -2.995462e-03 2.067511e-01 5.249959e-01 2.193416e-02 -7.613707e-03 5.255091e-01 > Electronic dipole moment: 35 1.201234e-01 -3.724291e-03 2.458836e-03 1.202063e-01 3.053233e-01 -9.466206e-03 6.249739e-03 3.055340e-01 > Electronic dipole moment: 36 1.675683e-01 -2.780300e-02 5.182839e-04 1.698600e-01 4.259163e-01 -7.066819e-02 1.317347e-03 4.317412e-01 > Electronic dipole moment: 37 1.732051e-01 -2.432876e-02 -1.188118e-03 1.749094e-01 4.402436e-01 -6.183756e-02 -3.019894e-03 4.445756e-01 > Electronic dipole moment: 38 -4.179273e-01 -1.298489e-01 -2.089783e-02 4.381331e-01 -1.062265e+00 -3.300430e-01 -5.311699e-02 1.113624e+00 > Electronic dipole moment: 39 7.542820e-01 8.979713e-02 -1.561290e-02 7.597688e-01 1.917194e+00 2.282416e-01 -3.968405e-02 1.931140e+00 > Electronic dipole moment: 40 5.433155e-01 -8.055918e-02 3.060008e-02 5.501072e-01 1.380971e+00 -2.047610e-01 7.777765e-02 1.398233e+00 > Electronic dipole moment: 41 -1.817200e-01 5.105409e-02 2.677090e-02 1.906446e-01 -4.618863e-01 1.297666e-01 6.804485e-02 4.845703e-01 > Electronic dipole moment: 42 2.837647e-01 -1.852345e-02 4.914011e-03 2.844110e-01 7.212579e-01 -4.708192e-02 1.249017e-02 7.229009e-01 > Electronic dipole moment: 43 1.030159e-01 -6.270833e-02 -1.692792e-02 1.217833e-01 2.618404e-01 -1.593887e-01 -4.302648e-02 3.095423e-01 > Electronic dipole moment: 44 1.364103e-01 -6.439108e-02 -1.885319e-02 1.520179e-01 3.467205e-01 -1.636658e-01 -4.792003e-02 3.863909e-01 > Electronic dipole moment: 45 -2.831741e-01 -1.297126e-01 -3.677561e-02 3.136326e-01 -7.197570e-01 -3.296965e-01 -9.347429e-02 7.971746e-01 > Electronic dipole moment: 46 4.864248e-01 1.941629e-02 -3.170965e-02 4.878438e-01 1.236369e+00 4.935130e-02 -8.059790e-02 1.239976e+00 > Electronic dipole moment: 47 -7.438973e-02 -1.086862e-02 9.474964e-03 7.577423e-02 -1.890799e-01 -2.762528e-02 2.408296e-02 1.925989e-01 > Electronic dipole moment: 48 3.441111e-01 -8.974746e-02 1.322597e-02 3.558679e-01 8.746434e-01 -2.281153e-01 3.361707e-02 9.045263e-01 > Electronic dipole moment: 49 2.305573e-01 -5.330301e-02 -1.165099e-02 2.369253e-01 5.860183e-01 -1.354828e-01 -2.961388e-02 6.022043e-01 < Transition dipole moment: 0 -> 1 1.815517e-02 2.203871e-02 6.009702e-01 6.016482e-01 4.614584e-02 5.601681e-02 1.527514e+00 1.529237e+00 < Transition dipole moment: 0 -> 2 7.630392e-02 6.010066e-01 -1.890387e-02 6.061258e-01 1.939452e-01 1.527607e+00 -4.804886e-02 1.540619e+00 < Transition dipole moment: 0 -> 3 -4.758729e-03 -9.773441e-03 1.743797e-03 1.100938e-02 -1.209549e-02 -2.484161e-02 4.432292e-03 2.798306e-02 < Transition dipole moment: 0 -> 4 -1.360455e-03 3.714723e-02 -9.544216e-03 3.837785e-02 -3.457932e-03 9.441885e-02 -2.425898e-02 9.754679e-02 < Transition dipole moment: 0 -> 5 7.520136e-01 -6.416871e-02 -6.700464e-03 7.547761e-01 1.911428e+00 -1.631006e-01 -1.703088e-02 1.918450e+00 < Transition dipole moment: 0 -> 6 7.850861e-02 5.806906e-03 8.794676e-03 7.921280e-02 1.995490e-01 1.475969e-02 2.235384e-02 2.013389e-01 < Transition dipole moment: 0 -> 7 -1.422074e-03 -1.831802e-02 3.365059e-02 3.833972e-02 -3.614553e-03 -4.655977e-02 8.553127e-02 9.744986e-02 < Transition dipole moment: 0 -> 8 -1.182333e-03 -2.743151e-03 8.908513e-04 3.117115e-03 -3.005192e-03 -6.972395e-03 2.264319e-03 7.922917e-03 < Transition dipole moment: 0 -> 9 5.750696e-02 1.529860e-01 9.004768e-03 1.636852e-01 1.461681e-01 3.888518e-01 2.288784e-02 4.160465e-01 < Transition dipole moment: 0 -> 10 -3.607730e-02 -4.440481e-02 -1.147223e-01 1.281974e-01 -9.169936e-02 -1.128658e-01 -2.915950e-01 3.258452e-01 < Transition dipole moment: 0 -> 11 1.215983e-01 5.926037e-01 -5.965284e-02 6.078847e-01 3.090720e-01 1.506249e+00 -1.516224e-01 1.545089e+00 < Transition dipole moment: 0 -> 12 -1.171954e-02 -7.575315e-02 -7.312150e-01 7.352219e-01 -2.978810e-02 -1.925453e-01 -1.858564e+00 1.868748e+00 < Transition dipole moment: 0 -> 13 -6.591918e-01 -5.326420e-02 -3.142437e-02 6.620864e-01 -1.675499e+00 -1.353841e-01 -7.987281e-02 1.682856e+00 < Transition dipole moment: 0 -> 14 3.010400e-01 1.269511e-02 -4.544113e-02 3.047149e-01 7.651676e-01 3.226777e-02 -1.154999e-01 7.745082e-01 < Transition dipole moment: 0 -> 15 3.603087e-02 1.738977e-02 2.471646e-02 4.702692e-02 9.158135e-02 4.420041e-02 6.282298e-02 1.195305e-01 < Transition dipole moment: 0 -> 16 -5.753327e-02 3.277030e-02 -9.593870e-03 6.690301e-02 -1.462350e-01 8.329382e-02 -2.438519e-02 1.700505e-01 < Transition dipole moment: 0 -> 17 1.964739e-01 -1.043012e-02 3.514629e-03 1.967819e-01 4.993868e-01 -2.651072e-02 8.933296e-03 5.001698e-01 < Transition dipole moment: 0 -> 18 5.022646e-02 -4.392258e-02 -8.857839e-01 8.882933e-01 1.276630e-01 -1.116401e-01 -2.251439e+00 2.257817e+00 < Transition dipole moment: 0 -> 19 1.373200e-01 1.039844e-02 -4.302411e-02 1.442774e-01 3.490326e-01 2.643021e-02 -1.093564e-01 3.667167e-01 < Transition dipole moment: 0 -> 20 1.832961e-01 -9.577962e-01 6.567231e-02 9.773862e-01 4.658924e-01 -2.434475e+00 1.669224e-01 2.484268e+00 < Transition dipole moment: 0 -> 21 -1.220463e-02 8.078265e-03 4.347115e-03 1.526790e-02 -3.102108e-02 2.053291e-02 1.104927e-02 3.880714e-02 < Transition dipole moment: 0 -> 22 -3.540869e-02 2.430169e-04 7.553107e-03 3.620613e-02 -8.999994e-02 6.176875e-04 1.919809e-02 9.202683e-02 < Transition dipole moment: 0 -> 23 5.459950e-03 -5.902974e-02 8.628059e-01 8.648401e-01 1.387781e-02 -1.500387e-01 2.193034e+00 2.198205e+00 < Transition dipole moment: 0 -> 24 4.291565e-02 8.145543e-01 9.275544e-02 8.209410e-01 1.090807e-01 2.070391e+00 2.357609e-01 2.086624e+00 < Transition dipole moment: 0 -> 25 8.063280e-01 1.994606e-01 2.955855e-03 8.306372e-01 2.049482e+00 5.069783e-01 7.513036e-03 2.111270e+00 < Transition dipole moment: 0 -> 26 -1.920827e-02 7.022485e-02 -1.375903e-01 1.556650e-01 -4.882255e-02 1.784938e-01 -3.497198e-01 3.956610e-01 < Transition dipole moment: 0 -> 27 2.258655e-02 -8.835696e-02 1.343154e-01 1.623506e-01 5.740931e-02 -2.245810e-01 3.413957e-01 4.126542e-01 < Transition dipole moment: 0 -> 28 -9.427611e-02 3.150184e-01 4.240319e-01 5.365889e-01 -2.396260e-01 8.006970e-01 1.077782e+00 1.363873e+00 < Transition dipole moment: 0 -> 29 2.547900e-02 -9.403590e-02 6.765925e-01 6.835710e-01 6.476116e-02 -2.390155e-01 1.719727e+00 1.737464e+00 < Transition dipole moment: 0 -> 30 1.652345e-01 -7.713863e-01 7.885728e-02 7.928163e-01 4.199843e-01 -1.960669e+00 2.004352e-01 2.015139e+00 < Transition dipole moment: 0 -> 31 -9.028510e-03 -4.488627e-02 -2.147409e-01 2.195676e-01 -2.294819e-02 -1.140896e-01 -5.458170e-01 5.580853e-01 < Transition dipole moment: 0 -> 32 7.483745e-02 -1.865242e-02 -1.157276e-02 7.799029e-02 1.902179e-01 -4.740974e-02 -2.941502e-02 1.982316e-01 < Transition dipole moment: 0 -> 33 -6.716011e-03 3.541635e-03 2.310728e-03 7.936463e-03 -1.707040e-02 9.001939e-03 5.873285e-03 2.017248e-02 < Transition dipole moment: 0 -> 34 -1.478447e-03 2.516773e-03 2.347028e-03 3.745463e-03 -3.757838e-03 6.396999e-03 5.965551e-03 9.520018e-03 < Transition dipole moment: 0 -> 35 9.959788e-01 -1.820840e-02 -4.643329e-03 9.961560e-01 2.531526e+00 -4.628114e-02 -1.180217e-02 2.531977e+00 < Transition dipole moment: 0 -> 36 -8.477133e-03 -5.891551e-03 -3.488579e-03 1.089690e-02 -2.154673e-02 -1.497483e-02 -8.867085e-03 2.769715e-02 < Transition dipole moment: 0 -> 37 1.741198e-01 3.040400e-02 6.984072e-03 1.768923e-01 4.425684e-01 7.727928e-02 1.775174e-02 4.496154e-01 < Transition dipole moment: 0 -> 38 -1.373512e-02 2.118551e-02 2.285610e-01 2.299513e-01 -3.491119e-02 5.384820e-02 5.809442e-01 5.844780e-01 < Transition dipole moment: 0 -> 39 6.358629e-03 1.638004e-02 -2.059140e-01 2.066623e-01 1.616203e-02 4.163391e-02 -5.233813e-01 5.252833e-01 < Transition dipole moment: 0 -> 40 1.155912e-02 -5.891991e-02 -2.690628e-02 6.579603e-02 2.938037e-02 -1.497595e-01 -6.838895e-02 1.672369e-01 < Transition dipole moment: 0 -> 41 -3.802774e-02 3.273626e-01 -1.425489e-02 3.298720e-01 -9.665689e-02 8.320728e-01 -3.623231e-02 8.384512e-01 < Transition dipole moment: 0 -> 42 6.199268e-02 5.626801e-03 3.523078e-03 6.234714e-02 1.575697e-01 1.430190e-02 8.954772e-03 1.584706e-01 < Transition dipole moment: 0 -> 43 7.485000e-01 4.794294e-03 3.682501e-03 7.485244e-01 1.902498e+00 1.218588e-02 9.359986e-03 1.902560e+00 < Transition dipole moment: 0 -> 44 5.882969e-02 3.714779e-03 1.107647e-03 5.895726e-02 1.495302e-01 9.442030e-03 2.815359e-03 1.498544e-01 < Transition dipole moment: 0 -> 45 8.883378e-03 -2.125728e-03 -1.490176e-02 1.747843e-02 2.257930e-02 -5.403062e-03 -3.787650e-02 4.442575e-02 < Transition dipole moment: 0 -> 46 7.700391e-03 -1.587311e-03 -5.993106e-02 6.044458e-02 1.957244e-02 -4.034544e-03 -1.523296e-01 1.536348e-01 < Transition dipole moment: 0 -> 47 3.815136e-03 6.937539e-03 2.091996e-02 2.236804e-02 9.697109e-03 1.763347e-02 5.317324e-02 5.685390e-02 < Transition dipole moment: 0 -> 48 1.946680e-02 -6.005745e-02 7.602303e-04 6.313820e-02 4.947968e-02 -1.526509e-01 1.932313e-03 1.604813e-01 < Transition dipole moment: 0 -> 49 9.908558e-02 9.959176e-03 3.078920e-03 9.963241e-02 2.518505e-01 2.531371e-02 7.825836e-03 2.532404e-01 > Transition dipole moment: 0 -> 1 1.810467e-02 2.179804e-02 6.009950e-01 6.016627e-01 4.601750e-02 5.540509e-02 1.527577e+00 1.529274e+00 > Transition dipole moment: 0 -> 2 7.632921e-02 6.010012e-01 -1.867706e-02 6.061166e-01 1.940095e-01 1.527593e+00 -4.747235e-02 1.540595e+00 > Transition dipole moment: 0 -> 3 -4.738437e-03 -9.751746e-03 1.817153e-03 1.099324e-02 -1.204391e-02 -2.478647e-02 4.618744e-03 2.794204e-02 > Transition dipole moment: 0 -> 4 -1.354041e-03 3.724199e-02 -9.512169e-03 3.846141e-02 -3.441629e-03 9.465971e-02 -2.417753e-02 9.775918e-02 > Transition dipole moment: 0 -> 5 7.519759e-01 -6.416671e-02 -6.700960e-03 7.547384e-01 1.911333e+00 -1.630955e-01 -1.703214e-02 1.918354e+00 > Transition dipole moment: 0 -> 6 7.879999e-02 5.810102e-03 8.775555e-03 7.949973e-02 2.002896e-01 1.476781e-02 2.230524e-02 2.020682e-01 > Transition dipole moment: 0 -> 7 -1.413635e-03 -1.825244e-02 3.370552e-02 3.835639e-02 -3.593102e-03 -4.639310e-02 8.567091e-02 9.749223e-02 > Transition dipole moment: 0 -> 8 -1.190011e-03 -2.771687e-03 8.919050e-04 3.145452e-03 -3.024706e-03 -7.044927e-03 2.266997e-03 7.994943e-03 > Transition dipole moment: 0 -> 9 5.765092e-02 1.535568e-01 8.924900e-03 1.642650e-01 1.465341e-01 3.903026e-01 2.268484e-02 4.175200e-01 > Transition dipole moment: 0 -> 10 -3.597550e-02 -4.423947e-02 -1.150811e-01 1.284329e-01 -9.144062e-02 -1.124455e-01 -2.925070e-01 3.264441e-01 > Transition dipole moment: 0 -> 11 1.215874e-01 5.924680e-01 -5.967910e-02 6.077528e-01 3.090444e-01 1.505904e+00 -1.516892e-01 1.544754e+00 > Transition dipole moment: 0 -> 12 -1.155251e-02 -7.574054e-02 -7.311611e-01 7.351644e-01 -2.936356e-02 -1.925133e-01 -1.858427e+00 1.868602e+00 > Transition dipole moment: 0 -> 13 -6.590324e-01 -5.324781e-02 -3.154688e-02 6.619322e-01 -1.675093e+00 -1.353425e-01 -8.018420e-02 1.682464e+00 > Transition dipole moment: 0 -> 14 3.013188e-01 1.277917e-02 -4.552599e-02 3.050065e-01 7.658762e-01 3.248141e-02 -1.157155e-01 7.752493e-01 > Transition dipole moment: 0 -> 15 3.585838e-02 1.737785e-02 2.479728e-02 4.693313e-02 9.114294e-02 4.417009e-02 6.302841e-02 1.192921e-01 > Transition dipole moment: 0 -> 16 -5.677693e-02 3.268556e-02 -9.508411e-03 6.619951e-02 -1.443126e-01 8.307842e-02 -2.416798e-02 1.682624e-01 > Transition dipole moment: 0 -> 17 1.967939e-01 -1.055724e-02 3.593585e-03 1.971097e-01 5.002004e-01 -2.683385e-02 9.133984e-03 5.010029e-01 > Transition dipole moment: 0 -> 18 5.005880e-02 -4.363954e-02 -8.857911e-01 8.882771e-01 1.272368e-01 -1.109207e-01 -2.251457e+00 2.257776e+00 > Transition dipole moment: 0 -> 19 1.373543e-01 1.046409e-02 -4.310799e-02 1.443398e-01 3.491198e-01 2.659707e-02 -1.095696e-01 3.668753e-01 > Transition dipole moment: 0 -> 20 1.833472e-01 -9.578071e-01 6.538182e-02 9.773870e-01 4.660222e-01 -2.434503e+00 1.661840e-01 2.484271e+00 > Transition dipole moment: 0 -> 21 -1.216544e-02 8.057718e-03 4.303100e-03 1.521320e-02 -3.092148e-02 2.048068e-02 1.093739e-02 3.866811e-02 > Transition dipole moment: 0 -> 22 -3.543088e-02 1.793736e-04 7.537062e-03 3.622412e-02 -9.005633e-02 4.559223e-04 1.915730e-02 9.207254e-02 > Transition dipole moment: 0 -> 23 5.412363e-03 -5.952085e-02 8.627778e-01 8.648454e-01 1.375686e-02 -1.512869e-01 2.192963e+00 2.198218e+00 > Transition dipole moment: 0 -> 24 4.293416e-02 8.145104e-01 9.322035e-02 8.209510e-01 1.091278e-01 2.070279e+00 2.369425e-01 2.086650e+00 > Transition dipole moment: 0 -> 25 8.063287e-01 1.994803e-01 2.799499e-03 8.306421e-01 2.049484e+00 5.070284e-01 7.115617e-03 2.111282e+00 > Transition dipole moment: 0 -> 26 -1.925466e-02 7.022551e-02 -1.378045e-01 1.558603e-01 -4.894047e-02 1.784955e-01 -3.502641e-01 3.961575e-01 > Transition dipole moment: 0 -> 27 2.253565e-02 -8.801967e-02 1.344093e-01 1.622380e-01 5.727992e-02 -2.237237e-01 3.416344e-01 4.123680e-01 > Transition dipole moment: 0 -> 28 -9.451595e-02 3.162590e-01 4.227782e-01 5.363716e-01 -2.402356e-01 8.038504e-01 1.074595e+00 1.363321e+00 > Transition dipole moment: 0 -> 29 2.569191e-02 -9.438818e-02 6.770641e-01 6.840943e-01 6.530234e-02 -2.399109e-01 1.720926e+00 1.738795e+00 > Transition dipole moment: 0 -> 30 1.650863e-01 -7.708769e-01 7.870735e-02 7.922749e-01 4.196076e-01 -1.959374e+00 2.000542e-01 2.013762e+00 > Transition dipole moment: 0 -> 31 -9.035725e-03 -4.483329e-02 -2.156026e-01 2.204000e-01 -2.296653e-02 -1.139549e-01 -5.480073e-01 5.602010e-01 > Transition dipole moment: 0 -> 32 7.474280e-02 -1.866779e-02 -1.155314e-02 7.790024e-02 1.899773e-01 -4.744881e-02 -2.936517e-02 1.980027e-01 > Transition dipole moment: 0 -> 33 -6.569774e-03 3.538561e-03 2.259230e-03 7.796632e-03 -1.669870e-02 8.994127e-03 5.742391e-03 1.981707e-02 > Transition dipole moment: 0 -> 34 -1.439302e-03 2.512205e-03 2.355715e-03 3.732580e-03 -3.658342e-03 6.385388e-03 5.987632e-03 9.487275e-03 > Transition dipole moment: 0 -> 35 9.959825e-01 -1.821413e-02 -4.654862e-03 9.961599e-01 2.531536e+00 -4.629571e-02 -1.183148e-02 2.531987e+00 > Transition dipole moment: 0 -> 36 -8.463314e-03 -5.900711e-03 -3.479592e-03 1.088823e-02 -2.151160e-02 -1.499811e-02 -8.844242e-03 2.767513e-02 > Transition dipole moment: 0 -> 37 1.741090e-01 3.041253e-02 6.956402e-03 1.768820e-01 4.425409e-01 7.730097e-02 1.768141e-02 4.495893e-01 > Transition dipole moment: 0 -> 38 -1.369275e-02 2.107681e-02 2.285642e-01 2.299420e-01 -3.480350e-02 5.357192e-02 5.809524e-01 5.844544e-01 > Transition dipole moment: 0 -> 39 6.351265e-03 1.641267e-02 -2.059217e-01 2.066724e-01 1.614331e-02 4.171685e-02 -5.234009e-01 5.253089e-01 > Transition dipole moment: 0 -> 40 1.148850e-02 -5.838333e-02 -2.688868e-02 6.529625e-02 2.920086e-02 -1.483957e-01 -6.834421e-02 1.659665e-01 > Transition dipole moment: 0 -> 41 -3.806452e-02 3.274672e-01 -1.408718e-02 3.299729e-01 -9.675037e-02 8.323387e-01 -3.580604e-02 8.387076e-01 > Transition dipole moment: 0 -> 42 6.200485e-02 5.626798e-03 3.525422e-03 6.235937e-02 1.576006e-01 1.430190e-02 8.960730e-03 1.585017e-01 > Transition dipole moment: 0 -> 43 7.484626e-01 4.792244e-03 3.674093e-03 7.484869e-01 1.902402e+00 1.218067e-02 9.338614e-03 1.902464e+00 > Transition dipole moment: 0 -> 44 5.927973e-02 3.715296e-03 1.109676e-03 5.940640e-02 1.506741e-01 9.443342e-03 2.820516e-03 1.509960e-01 > Transition dipole moment: 0 -> 45 8.852144e-03 -2.114641e-03 -1.493324e-02 1.748810e-02 2.249991e-02 -5.374883e-03 -3.795651e-02 4.445033e-02 > Transition dipole moment: 0 -> 46 7.677340e-03 -1.566831e-03 -5.993201e-02 6.044206e-02 1.951386e-02 -3.982489e-03 -1.523320e-01 1.536284e-01 > Transition dipole moment: 0 -> 47 3.842496e-03 6.893468e-03 2.090251e-02 2.234277e-02 9.766652e-03 1.752145e-02 5.312888e-02 5.678967e-02 > Transition dipole moment: 0 -> 48 1.949123e-02 -6.006373e-02 7.161399e-04 6.315119e-02 4.954179e-02 -1.526668e-01 1.820246e-03 1.605144e-01 > Transition dipole moment: 0 -> 49 9.908767e-02 9.961880e-03 3.073752e-03 9.963459e-02 2.518558e-01 2.532058e-02 7.812700e-03 2.532459e-01 < Core kinetic: 3.101616e-03 8.439994e-02 < Core repulsion: 2.670698e+01 7.267398e+02 > Core kinetic: 3.109241e-03 8.460743e-02 > Core repulsion: 2.670697e+01 7.267394e+02 < (inc. core rep.): -4.916068e+00 -1.337741e+02 < Total: -4.912966e+00 -1.336897e+02 < Error: 1.665206e-06 4.531293e-05 > (inc. core rep.): -4.916073e+00 -1.337742e+02 > Total: -4.912964e+00 -1.336896e+02 > Error: 9.997012e-02 2.720347e+00 < Atom coordinates: 0 C -9.738457e-05 3.779821e-02 -6.478593e-07 -5.153369e-05 2.000195e-02 -3.428324e-07 < Atom coordinates: 1 C 2.822970e+00 -2.835326e-02 3.778438e-03 1.493852e+00 -1.500390e-02 1.999463e-03 < Atom coordinates: 2 H -6.617852e-01 1.968093e+00 1.887606e-03 -3.502016e-01 1.041470e+00 9.988781e-04 < Atom coordinates: 3 H -6.959589e-01 -9.839366e-01 -1.739068e+00 -3.682856e-01 -5.206768e-01 -9.202750e-01 < Atom coordinates: 4 H -6.995663e-01 -9.845205e-01 1.704308e+00 -3.701945e-01 -5.209858e-01 9.018809e-01 < Atom coordinates: 5 H 3.499950e+00 9.830094e-01 -1.702618e+00 1.852094e+00 5.201861e-01 -9.009868e-01 < Atom coordinates: 6 H 3.458553e+00 9.905708e-01 1.720202e+00 1.830187e+00 5.241875e-01 9.102915e-01 < Atom coordinates: 7 H 3.515269e+00 -1.966180e+00 1.703653e-06 1.860200e+00 -1.040458e+00 9.015344e-07 > Atom coordinates: 0 C -9.391041e-05 3.780158e-02 -1.207554e-05 -4.969525e-05 2.000374e-02 -6.390098e-06 > Atom coordinates: 1 C 2.822972e+00 -2.835094e-02 3.782927e-03 1.493853e+00 -1.500267e-02 2.001838e-03 > Atom coordinates: 2 H -6.617788e-01 1.968095e+00 1.912240e-03 -3.501983e-01 1.041471e+00 1.011914e-03 > Atom coordinates: 3 H -6.959631e-01 -9.839485e-01 -1.739062e+00 -3.682878e-01 -5.206831e-01 -9.202719e-01 > Atom coordinates: 4 H -6.995888e-01 -9.845569e-01 1.704384e+00 -3.702065e-01 -5.210051e-01 9.019211e-01 > Atom coordinates: 5 H 3.499930e+00 9.829856e-01 -1.702617e+00 1.852083e+00 5.201736e-01 -9.009860e-01 > Atom coordinates: 6 H 3.458543e+00 9.905513e-01 1.720188e+00 1.830182e+00 5.241772e-01 9.102844e-01 > Atom coordinates: 7 H 3.515254e+00 -1.966158e+00 -1.016085e-05 1.860192e+00 -1.040446e+00 -5.376888e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965595e-04 7.459748e-01 2.121214e-03 5.273566e-04 < Atom momenta: 0 C -2.475491e-02 9.378526e-04 -1.642053e-04 -2.062670e+00 7.814534e-02 -1.368219e-02 < Atom momenta: 1 C 2.475856e-02 -1.874034e-03 -2.578353e-04 2.062974e+00 -1.561514e-01 -2.148379e-02 < Atom momenta: 2 H -8.120608e-03 1.489906e-02 -4.522951e-05 -6.766390e-01 1.241444e+00 -3.768690e-03 < Atom momenta: 3 H -7.474739e-03 -7.121581e-03 -1.107497e-02 -6.228229e-01 -5.933964e-01 -9.228071e-01 < Atom momenta: 4 H -7.834776e-03 -7.482630e-03 1.131422e-02 -6.528224e-01 -6.234803e-01 9.427422e-01 < Atom momenta: 5 H 7.813385e-03 7.496854e-03 -1.154808e-02 6.510401e-01 6.246655e-01 -9.622288e-01 < Atom momenta: 6 H 7.549199e-03 7.549588e-03 1.173974e-02 6.290271e-01 6.290595e-01 9.781987e-01 < Atom momenta: 7 H 8.063893e-03 -1.440511e-02 3.636040e-05 6.719133e-01 -1.200287e+00 3.029683e-03 > Atom momenta: 0 C -2.431365e-02 1.366568e-03 -1.616870e-03 -2.025903e+00 1.138675e-01 -1.347236e-01 > Atom momenta: 1 C 2.503017e-02 -1.578374e-03 3.135282e-04 2.085606e+00 -1.315159e-01 2.612433e-02 > Atom momenta: 2 H -8.052850e-03 1.491698e-02 2.177989e-04 -6.709932e-01 1.242938e+00 1.814781e-02 > Atom momenta: 3 H -7.520198e-03 -7.248598e-03 -1.101204e-02 -6.266107e-01 -6.039799e-01 -9.175635e-01 > Atom momenta: 4 H -8.074809e-03 -7.870590e-03 1.212335e-02 -6.728229e-01 -6.558066e-01 1.010163e+00 > Atom momenta: 5 H 7.592601e-03 7.243648e-03 -1.153222e-02 6.326435e-01 6.035675e-01 -9.609067e-01 > Atom momenta: 6 H 7.439225e-03 7.342476e-03 1.159688e-02 6.198637e-01 6.118022e-01 9.662952e-01 > Atom momenta: 7 H 7.899511e-03 -1.417211e-02 -9.044326e-05 6.582164e-01 -1.180873e+00 -7.536066e-03 < Energy of MO: 0 occ -1.389972e+00 -3.782336e+01 < Energy of MO: 1 occ -9.523937e-01 -2.591616e+01 < Energy of MO: 2 occ -6.903259e-01 -1.878487e+01 < Energy of MO: 3 occ -6.834188e-01 -1.859692e+01 < Energy of MO: 4 occ -5.644691e-01 -1.536011e+01 < Energy of MO: 5 occ -4.971851e-01 -1.352920e+01 < Energy of MO: 6 occ -4.888565e-01 -1.330257e+01 < Energy of MO: 7 unocc 1.396338e-01 3.799661e+00 < Energy of MO: 8 unocc 1.644708e-01 4.475515e+00 < Energy of MO: 9 unocc 2.510760e-01 6.832180e+00 < Energy of MO: 10 unocc 2.562768e-01 6.973702e+00 < Energy of MO: 11 unocc 2.615559e-01 7.117355e+00 < Energy of MO: 12 unocc 2.634749e-01 7.169574e+00 < Energy of MO: 13 unocc 3.419495e-01 9.304994e+00 > Energy of MO: 0 occ -1.389971e+00 -3.782334e+01 > Energy of MO: 1 occ -9.523893e-01 -2.591604e+01 > Energy of MO: 2 occ -6.903274e-01 -1.878492e+01 > Energy of MO: 3 occ -6.834187e-01 -1.859692e+01 > Energy of MO: 4 occ -5.644673e-01 -1.536006e+01 > Energy of MO: 5 occ -4.971836e-01 -1.352916e+01 > Energy of MO: 6 occ -4.888566e-01 -1.330257e+01 > Energy of MO: 7 unocc 1.396327e-01 3.799629e+00 > Energy of MO: 8 unocc 1.644691e-01 4.475467e+00 > Energy of MO: 9 unocc 2.510624e-01 6.831811e+00 > Energy of MO: 10 unocc 2.562866e-01 6.973970e+00 > Energy of MO: 11 unocc 2.615601e-01 7.117471e+00 > Energy of MO: 12 unocc 2.634707e-01 7.169460e+00 > Energy of MO: 13 unocc 3.419487e-01 9.304971e+00 < Electronic energy(SCF): -5.352686e+00 -1.456552e+02 > Electronic energy(SCF): -5.352695e+00 -1.456554e+02 < Core repulsion energy: 2.668799e+01 7.262230e+02 > Core repulsion energy: 2.668796e+01 7.262222e+02 < Total Dipole moment(SCF): 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 > Total Dipole moment(SCF): 1.294398e-01 -2.687720e-02 -9.106077e-03 1.325140e-01 3.290032e-01 -6.831504e-02 -2.314534e-02 3.368171e-01 < Electronic Dipole moment(SCF): 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 > Electronic Dipole moment(SCF): 1.572160e-01 -1.556801e-02 4.875875e-03 1.580601e-01 3.996033e-01 -3.956995e-02 1.239324e-02 4.017489e-01 < Core Dipole moment: -2.768737e-02 -1.121890e-02 -1.409180e-02 3.303078e-02 -7.037428e-02 -2.851560e-02 -3.581778e-02 8.395590e-02 > Core Dipole moment: -2.777622e-02 -1.130918e-02 -1.398195e-02 3.308944e-02 -7.060012e-02 -2.874509e-02 -3.553859e-02 8.410498e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.135922e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.244731e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317698e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.211104e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.477719e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.569804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.590416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.213913e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.135451e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.245127e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.317903e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.211597e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.476045e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.569923e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.591058e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 2.214053e-02 < Excitation energies: 1 4.273335e-01 1.162843e+01 9.852198e-01 (6 -> 7) < Excitation energies: 2 4.351319e-01 1.184064e+01 9.850780e-01 (5 -> 7) < Excitation energies: 3 4.498897e-01 1.224222e+01 9.815612e-01 (6 -> 8) < Excitation energies: 4 4.564788e-01 1.242152e+01 9.781932e-01 (5 -> 8) < Excitation energies: 5 4.983715e-01 1.356149e+01 9.919635e-01 (4 -> 7) < Excitation energies: 6 5.088372e-01 1.384628e+01 9.555656e-01 (4 -> 8) < Excitation energies: 7 5.164844e-01 1.405437e+01 6.829758e-01 (6 -> 12) < Excitation energies: 8 5.205672e-01 1.416547e+01 -7.053045e-01 (6 -> 11) < Excitation energies: 9 5.347547e-01 1.455153e+01 -6.417211e-01 (6 -> 9) < Excitation energies: 10 5.370793e-01 1.461479e+01 6.648304e-01 (6 -> 12) < Excitation energies: 11 5.395974e-01 1.468331e+01 -6.380660e-01 (6 -> 10) < Excitation energies: 12 5.465965e-01 1.487377e+01 6.351011e-01 (6 -> 11) < Excitation energies: 13 5.728751e-01 1.558885e+01 6.412559e-01 (5 -> 11) < Excitation energies: 14 5.748375e-01 1.564225e+01 8.587189e-01 (4 -> 9) < Excitation energies: 15 5.788609e-01 1.575173e+01 8.768924e-01 (4 -> 10) < Excitation energies: 16 5.848129e-01 1.591369e+01 -6.537273e-01 (4 -> 11) < Excitation energies: 17 5.853266e-01 1.592768e+01 6.652728e-01 (4 -> 12) < Excitation energies: 18 6.010523e-01 1.635560e+01 7.896095e-01 (6 -> 13) < Excitation energies: 19 6.053981e-01 1.647385e+01 6.418661e-01 (5 -> 12) < Excitation energies: 20 6.145611e-01 1.672319e+01 7.679799e-01 (5 -> 13) < Excitation energies: 21 6.194093e-01 1.685512e+01 9.856073e-01 (3 -> 7) < Excitation energies: 22 6.262143e-01 1.704029e+01 9.845307e-01 (2 -> 7) < Excitation energies: 23 6.529606e-01 1.776810e+01 9.478626e-01 (3 -> 8) < Excitation energies: 24 6.589145e-01 1.793012e+01 9.457293e-01 (2 -> 8) < Excitation energies: 25 7.062318e-01 1.921770e+01 6.942930e-01 (4 -> 13) < Excitation energies: 26 7.236361e-01 1.969130e+01 -6.753766e-01 (2 -> 9) < Excitation energies: 27 7.276675e-01 1.980100e+01 -6.960133e-01 (3 -> 11) < Excitation energies: 28 7.365799e-01 2.004352e+01 5.847463e-01 (3 -> 9) < Excitation energies: 29 7.373553e-01 2.006462e+01 7.343226e-01 (3 -> 12) < Excitation energies: 30 7.383063e-01 2.009050e+01 5.940895e-01 (3 -> 10) < Excitation energies: 31 7.398419e-01 2.013228e+01 6.689381e-01 (3 -> 11) < Excitation energies: 32 7.842695e-01 2.134123e+01 6.271103e-01 (2 -> 11) < Excitation energies: 33 7.863333e-01 2.139739e+01 9.786656e-01 (3 -> 13) < Excitation energies: 34 7.950298e-01 2.163403e+01 9.406664e-01 (2 -> 13) < Excitation energies: 35 8.240182e-01 2.242286e+01 5.769341e-01 (4 -> 13) < Excitation energies: 36 9.076065e-01 2.469743e+01 9.126997e-01 (1 -> 7) < Excitation energies: 37 9.609186e-01 2.614814e+01 8.894369e-01 (1 -> 8) < Excitation energies: 38 1.003061e+00 2.729491e+01 9.951708e-01 (1 -> 9) < Excitation energies: 39 1.008249e+00 2.743606e+01 9.949410e-01 (1 -> 10) < Excitation energies: 40 1.013976e+00 2.759191e+01 9.871539e-01 (1 -> 11) < Excitation energies: 41 1.016154e+00 2.765118e+01 9.865296e-01 (1 -> 12) < Excitation energies: 42 1.087764e+00 2.959981e+01 9.742502e-01 (1 -> 13) < Excitation energies: 43 1.351469e+00 3.677563e+01 9.745632e-01 (0 -> 7) < Excitation energies: 44 1.357459e+00 3.693862e+01 9.931852e-01 (0 -> 8) < Excitation energies: 45 1.436260e+00 3.908292e+01 9.107538e-01 (0 -> 9) < Excitation energies: 46 1.444023e+00 3.929419e+01 8.973603e-01 (0 -> 10) < Excitation energies: 47 1.446781e+00 3.936924e+01 8.737628e-01 (0 -> 12) < Excitation energies: 48 1.451215e+00 3.948988e+01 8.898234e-01 (0 -> 11) < Excitation energies: 49 1.551715e+00 4.222464e+01 9.840205e-01 (0 -> 13) > Excitation energies: 1 4.273337e-01 1.162844e+01 9.852198e-01 (6 -> 7) > Excitation energies: 2 4.351291e-01 1.184056e+01 9.850784e-01 (5 -> 7) > Excitation energies: 3 4.498888e-01 1.224220e+01 9.815639e-01 (6 -> 8) > Excitation energies: 4 4.564759e-01 1.242144e+01 9.781942e-01 (5 -> 8) > Excitation energies: 5 4.983676e-01 1.356138e+01 9.919501e-01 (4 -> 7) > Excitation energies: 6 5.088342e-01 1.384619e+01 9.555539e-01 (4 -> 8) > Excitation energies: 7 5.164771e-01 1.405417e+01 6.828628e-01 (6 -> 12) > Excitation energies: 8 5.205722e-01 1.416560e+01 -7.052047e-01 (6 -> 11) > Excitation energies: 9 5.347488e-01 1.455137e+01 -6.425137e-01 (6 -> 9) > Excitation energies: 10 5.370760e-01 1.461470e+01 6.654967e-01 (6 -> 12) > Excitation energies: 11 5.395993e-01 1.468336e+01 -6.387005e-01 (6 -> 10) > Excitation energies: 12 5.465989e-01 1.487383e+01 6.356129e-01 (6 -> 11) > Excitation energies: 13 5.728732e-01 1.558880e+01 6.417677e-01 (5 -> 11) > Excitation energies: 14 5.748269e-01 1.564196e+01 8.585159e-01 (4 -> 9) > Excitation energies: 15 5.788669e-01 1.575190e+01 8.769662e-01 (4 -> 10) > Excitation energies: 16 5.848134e-01 1.591371e+01 -6.493189e-01 (4 -> 11) > Excitation energies: 17 5.853187e-01 1.592746e+01 6.605588e-01 (4 -> 12) > Excitation energies: 18 6.010508e-01 1.635555e+01 7.896157e-01 (6 -> 13) > Excitation energies: 19 6.053981e-01 1.647385e+01 6.424216e-01 (5 -> 12) > Excitation energies: 20 6.145595e-01 1.672315e+01 7.679746e-01 (5 -> 13) > Excitation energies: 21 6.194092e-01 1.685512e+01 9.856025e-01 (3 -> 7) > Excitation energies: 22 6.262149e-01 1.704031e+01 9.845287e-01 (2 -> 7) > Excitation energies: 23 6.529586e-01 1.776805e+01 9.478614e-01 (3 -> 8) > Excitation energies: 24 6.589139e-01 1.793010e+01 9.457345e-01 (2 -> 8) > Excitation energies: 25 7.062295e-01 1.921764e+01 6.942881e-01 (4 -> 13) > Excitation energies: 26 7.236325e-01 1.969120e+01 -6.760620e-01 (2 -> 9) > Excitation energies: 27 7.276698e-01 1.980106e+01 -6.961733e-01 (3 -> 11) > Excitation energies: 28 7.365737e-01 2.004335e+01 5.856312e-01 (3 -> 9) > Excitation energies: 29 7.373526e-01 2.006455e+01 7.346827e-01 (3 -> 12) > Excitation energies: 30 7.383110e-01 2.009062e+01 5.953710e-01 (3 -> 10) > Excitation energies: 31 7.398463e-01 2.013240e+01 6.690422e-01 (3 -> 11) > Excitation energies: 32 7.842702e-01 2.134125e+01 6.279933e-01 (2 -> 11) > Excitation energies: 33 7.863306e-01 2.139731e+01 9.791180e-01 (3 -> 13) > Excitation energies: 34 7.950308e-01 2.163406e+01 9.406437e-01 (2 -> 13) > Excitation energies: 35 8.240163e-01 2.242280e+01 5.769170e-01 (4 -> 13) > Excitation energies: 36 9.076027e-01 2.469732e+01 9.126868e-01 (1 -> 7) > Excitation energies: 37 9.609132e-01 2.614799e+01 8.894240e-01 (1 -> 8) > Excitation energies: 38 1.003043e+00 2.729441e+01 9.951741e-01 (1 -> 9) > Excitation energies: 39 1.008254e+00 2.743620e+01 9.949393e-01 (1 -> 10) > Excitation energies: 40 1.013974e+00 2.759185e+01 9.871533e-01 (1 -> 11) > Excitation energies: 41 1.016148e+00 2.765101e+01 9.865242e-01 (1 -> 12) > Excitation energies: 42 1.087759e+00 2.959966e+01 9.742495e-01 (1 -> 13) > Excitation energies: 43 1.351466e+00 3.677555e+01 9.745087e-01 (0 -> 7) > Excitation energies: 44 1.357457e+00 3.693859e+01 9.931266e-01 (0 -> 8) > Excitation energies: 45 1.436251e+00 3.908269e+01 9.110931e-01 (0 -> 9) > Excitation energies: 46 1.444028e+00 3.929431e+01 8.977289e-01 (0 -> 10) > Excitation energies: 47 1.446782e+00 3.936925e+01 8.757244e-01 (0 -> 12) > Excitation energies: 48 1.451213e+00 3.948984e+01 8.917364e-01 (0 -> 11) > Excitation energies: 49 1.551714e+00 4.222462e+01 9.840201e-01 (0 -> 13) < Total dipole moment: 0 1.297564e-01 -2.687039e-02 -9.150100e-03 1.328250e-01 3.298080e-01 -6.829773e-02 -2.325724e-02 3.376075e-01 < Total dipole moment: 1 2.282616e-01 -1.875678e-02 2.614625e-03 2.290459e-01 5.801834e-01 -4.767498e-02 6.645715e-03 5.821768e-01 < Total dipole moment: 2 1.429017e-01 -2.950877e-02 -9.031708e-03 1.461958e-01 3.632199e-01 -7.500382e-02 -2.295632e-02 3.715928e-01 < Total dipole moment: 3 2.570425e-01 -1.926482e-02 7.697383e-04 2.577646e-01 6.533371e-01 -4.896631e-02 1.956480e-03 6.551724e-01 < Total dipole moment: 4 1.751488e-01 -2.958927e-02 -1.071020e-02 1.779532e-01 4.451839e-01 -7.520843e-02 -2.722263e-02 4.523119e-01 < Total dipole moment: 5 2.008769e-01 -4.245428e-02 -1.901837e-02 2.061931e-01 5.105782e-01 -1.079080e-01 -4.833988e-02 5.240907e-01 < Total dipole moment: 6 2.198318e-01 -4.073216e-02 -1.928486e-02 2.244037e-01 5.587569e-01 -1.035308e-01 -4.901723e-02 5.703775e-01 < Total dipole moment: 7 -1.745969e-01 -2.014089e-02 -5.791964e-05 1.757548e-01 -4.437813e-01 -5.119306e-02 -1.472171e-04 4.467243e-01 < Total dipole moment: 8 5.444142e-01 -1.516574e-02 5.868742e-03 5.446571e-01 1.383763e+00 -3.854748e-02 1.491686e-02 1.384380e+00 < Total dipole moment: 9 -1.163139e-01 -2.175023e-02 -1.558208e-03 1.183403e-01 -2.956406e-01 -5.528359e-02 -3.960569e-03 3.007912e-01 < Total dipole moment: 10 -3.678137e-02 1.310134e-04 2.397592e-04 3.678238e-02 -9.348893e-02 3.330029e-04 6.094072e-04 9.349151e-02 < Total dipole moment: 11 4.871616e-01 -5.727904e-03 -1.329350e-04 4.871953e-01 1.238242e+00 -1.455888e-02 -3.378872e-04 1.238327e+00 < Total dipole moment: 12 4.651304e-01 -1.783898e-02 1.759407e-03 4.654757e-01 1.182244e+00 -4.534217e-02 4.471968e-03 1.183121e+00 < Total dipole moment: 13 2.687262e-01 -5.353119e-02 1.109382e-03 2.740083e-01 6.830339e-01 -1.360627e-01 2.819768e-03 6.964598e-01 < Total dipole moment: 14 -1.557694e-01 -1.111183e-01 -2.815797e-02 1.934018e-01 -3.959264e-01 -2.824345e-01 -7.157043e-02 4.915783e-01 < Total dipole moment: 15 6.862653e-01 5.637647e-02 -2.497160e-02 6.890297e-01 1.744313e+00 1.432947e-01 -6.347150e-02 1.751339e+00 < Total dipole moment: 16 2.602377e-01 -3.398975e-02 5.634998e-03 2.625085e-01 6.614585e-01 -8.639333e-02 1.432274e-02 6.672303e-01 < Total dipole moment: 17 1.627794e-01 -3.599020e-03 4.384186e-03 1.628782e-01 4.137440e-01 -9.147797e-03 1.114349e-02 4.139951e-01 < Total dipole moment: 18 3.456819e-01 -1.102616e-02 -3.941168e-03 3.458802e-01 8.786361e-01 -2.802570e-02 -1.001745e-02 8.791400e-01 < Total dipole moment: 19 -1.059354e-02 1.711271e-02 5.116797e-03 2.076655e-02 -2.692611e-02 4.349618e-02 1.300560e-02 5.278332e-02 < Total dipole moment: 20 3.561519e-01 -4.009634e-02 1.759739e-03 3.584062e-01 9.052480e-01 -1.019148e-01 4.472812e-03 9.109778e-01 < Total dipole moment: 21 -1.295690e-02 -5.532260e-02 -4.632116e-03 5.700814e-02 -3.293316e-02 -1.406160e-01 -1.177367e-02 1.449003e-01 < Total dipole moment: 22 4.017229e-02 -8.080996e-03 -2.440718e-02 4.769513e-02 1.021078e-01 -2.053985e-02 -6.203687e-02 1.212290e-01 < Total dipole moment: 23 4.859863e-02 -5.254416e-02 -5.595179e-03 7.179152e-02 1.235254e-01 -1.335540e-01 -1.422153e-02 1.824759e-01 < Total dipole moment: 24 9.454666e-02 -1.118995e-02 -2.387492e-02 9.815446e-02 2.403137e-01 -2.844203e-02 -6.068401e-02 2.494838e-01 < Total dipole moment: 25 1.134034e-01 -3.406363e-02 -1.415159e-02 1.192515e-01 2.882428e-01 -8.658112e-02 -3.596977e-02 3.031072e-01 < Total dipole moment: 26 -2.956260e-01 -3.754121e-02 -1.782632e-02 2.985329e-01 -7.514066e-01 -9.542027e-02 -4.530999e-02 7.587950e-01 < Total dipole moment: 27 2.761315e-01 -4.181194e-02 -6.038780e-03 2.793445e-01 7.018565e-01 -1.062754e-01 -1.534905e-02 7.100230e-01 < Total dipole moment: 28 -1.713971e-01 -4.975732e-02 -1.227076e-02 1.788947e-01 -4.356480e-01 -1.264705e-01 -3.118918e-02 4.547051e-01 < Total dipole moment: 29 -2.025318e-01 1.128002e-03 -5.368651e-04 2.025357e-01 -5.147846e-01 2.867096e-03 -1.364575e-03 5.147944e-01 < Total dipole moment: 30 1.813718e-01 2.454492e-02 -5.865571e-03 1.831191e-01 4.610013e-01 6.238698e-02 -1.490880e-02 4.654424e-01 < Total dipole moment: 31 3.994686e-01 -1.058847e-02 -8.478028e-03 3.996989e-01 1.015348e+00 -2.691322e-02 -2.154900e-02 1.015933e+00 < Total dipole moment: 32 2.160322e-01 -3.700964e-02 -7.666102e-03 2.193135e-01 5.490993e-01 -9.406915e-02 -1.948529e-02 5.574394e-01 < Total dipole moment: 33 1.187035e-01 -4.514656e-02 7.329793e-04 1.270010e-01 3.017142e-01 -1.147511e-01 1.863048e-03 3.228045e-01 < Total dipole moment: 34 1.787829e-01 -2.593294e-03 -1.716683e-02 1.796240e-01 4.544210e-01 -6.591496e-03 -4.363375e-02 4.565587e-01 < Total dipole moment: 35 9.479750e-02 -1.502918e-02 -1.167815e-02 9.668930e-02 2.409512e-01 -3.820037e-02 -2.968291e-02 2.457597e-01 < Total dipole moment: 36 1.396545e-01 -3.911044e-02 -1.357114e-02 1.456612e-01 3.549664e-01 -9.940884e-02 -3.449441e-02 3.702339e-01 < Total dipole moment: 37 1.457538e-01 -3.556055e-02 -1.529870e-02 1.508071e-01 3.704694e-01 -9.038593e-02 -3.888541e-02 3.833135e-01 < Total dipole moment: 38 -4.468080e-01 -1.416356e-01 -3.517441e-02 4.700375e-01 -1.135673e+00 -3.600019e-01 -8.940446e-02 1.194717e+00 < Total dipole moment: 39 7.277068e-01 7.909159e-02 -2.974863e-02 7.325965e-01 1.849646e+00 2.010308e-01 -7.561349e-02 1.862075e+00 < Total dipole moment: 40 5.091599e-01 -9.041768e-02 1.678592e-02 5.173982e-01 1.294156e+00 -2.298189e-01 4.266557e-02 1.315095e+00 < Total dipole moment: 41 -2.030936e-01 3.831358e-02 1.263268e-02 2.070617e-01 -5.162126e-01 9.738343e-02 3.210907e-02 5.262984e-01 < Total dipole moment: 42 2.559767e-01 -2.982233e-02 -9.180824e-03 2.578716e-01 6.506281e-01 -7.580083e-02 -2.333533e-02 6.554443e-01 < Total dipole moment: 43 7.586388e-02 -7.392975e-02 -3.101559e-02 1.103762e-01 1.928268e-01 -1.879107e-01 -7.883379e-02 2.805483e-01 < Total dipole moment: 44 1.090084e-01 -7.562738e-02 -3.295390e-02 1.367051e-01 2.770717e-01 -1.922257e-01 -8.376049e-02 3.474698e-01 < Total dipole moment: 45 -3.067670e-01 -1.404350e-01 -5.099106e-02 3.412156e-01 -7.797241e-01 -3.569503e-01 -1.296064e-01 8.672836e-01 < Total dipole moment: 46 4.569392e-01 7.753133e-03 -4.596300e-02 4.593105e-01 1.161424e+00 1.970650e-02 -1.168263e-01 1.167451e+00 < Total dipole moment: 47 -1.035746e-01 -2.225149e-02 -4.518013e-03 1.060342e-01 -2.632605e-01 -5.655766e-02 -1.148365e-02 2.695120e-01 < Total dipole moment: 48 3.172147e-01 -1.008845e-01 -6.153801e-04 3.328712e-01 8.062796e-01 -2.564228e-01 -1.564140e-03 8.460744e-01 < Total dipole moment: 49 2.032719e-01 -6.454911e-02 -2.573057e-02 2.148212e-01 5.166658e-01 -1.640675e-01 -6.540060e-02 5.460210e-01 > Total dipole moment: 0 1.294398e-01 -2.687720e-02 -9.106077e-03 1.325140e-01 3.290032e-01 -6.831504e-02 -2.314534e-02 3.368171e-01 > Total dipole moment: 1 2.277951e-01 -1.869296e-02 2.579946e-03 2.285753e-01 5.789975e-01 -4.751277e-02 6.557569e-03 5.809807e-01 > Total dipole moment: 2 1.423498e-01 -2.952475e-02 -8.991894e-03 1.456573e-01 3.618173e-01 -7.504445e-02 -2.285512e-02 3.702239e-01 > Total dipole moment: 3 2.571665e-01 -1.919370e-02 7.593283e-04 2.578829e-01 6.536522e-01 -4.878552e-02 1.930020e-03 6.554731e-01 > Total dipole moment: 4 1.751839e-01 -2.959413e-02 -1.064693e-02 1.779847e-01 4.452731e-01 -7.522079e-02 -2.706180e-02 4.523922e-01 > Total dipole moment: 5 2.002536e-01 -4.249423e-02 -1.894811e-02 2.055877e-01 5.089940e-01 -1.080096e-01 -4.816131e-02 5.225519e-01 > Total dipole moment: 6 2.197863e-01 -4.076310e-02 -1.919911e-02 2.243574e-01 5.586412e-01 -1.036095e-01 -4.879929e-02 5.702598e-01 > Total dipole moment: 7 -1.745095e-01 -2.056209e-02 -8.489160e-05 1.757167e-01 -4.435590e-01 -5.226363e-02 -2.157730e-04 4.466275e-01 > Total dipole moment: 8 5.436449e-01 -1.462940e-02 5.850147e-03 5.438731e-01 1.381808e+00 -3.718423e-02 1.486959e-02 1.382388e+00 > Total dipole moment: 9 -1.168520e-01 -2.207080e-02 -1.578383e-03 1.189286e-01 -2.970083e-01 -5.609839e-02 -4.011851e-03 3.022864e-01 > Total dipole moment: 10 -3.667280e-02 -6.273867e-05 2.041025e-04 3.667342e-02 -9.321298e-02 -1.594658e-04 5.187770e-04 9.321456e-02 > Total dipole moment: 11 4.873150e-01 -5.356710e-03 -1.584386e-04 4.873444e-01 1.238631e+00 -1.361540e-02 -4.027108e-04 1.238706e+00 > Total dipole moment: 12 4.647448e-01 -1.755663e-02 1.753360e-03 4.650796e-01 1.181264e+00 -4.462450e-02 4.456598e-03 1.182115e+00 > Total dipole moment: 13 2.678306e-01 -5.350353e-02 1.143095e-03 2.731248e-01 6.807575e-01 -1.359924e-01 2.905459e-03 6.942141e-01 > Total dipole moment: 14 -1.561468e-01 -1.111432e-01 -2.791256e-02 1.936846e-01 -3.968855e-01 -2.824978e-01 -7.094667e-02 4.922972e-01 > Total dipole moment: 15 6.860566e-01 5.636832e-02 -2.505913e-02 6.888244e-01 1.743782e+00 1.432740e-01 -6.369397e-02 1.750817e+00 > Total dipole moment: 16 2.551922e-01 -3.302159e-02 5.618467e-03 2.573811e-01 6.486339e-01 -8.393253e-02 1.428072e-02 6.541976e-01 > Total dipole moment: 17 1.674874e-01 -4.510044e-03 4.351886e-03 1.676046e-01 4.257106e-01 -1.146339e-02 1.106139e-02 4.260085e-01 > Total dipole moment: 18 3.455650e-01 -1.096718e-02 -3.967355e-03 3.457617e-01 8.783387e-01 -2.787581e-02 -1.008401e-02 8.788388e-01 > Total dipole moment: 19 -1.009178e-02 1.700446e-02 5.025341e-03 2.040220e-02 -2.565075e-02 4.322104e-02 1.277315e-02 5.185723e-02 > Total dipole moment: 20 3.557393e-01 -4.000399e-02 1.792139e-03 3.579860e-01 9.041992e-01 -1.016800e-01 4.555164e-03 9.099098e-01 > Total dipole moment: 21 -1.379124e-02 -5.539661e-02 -4.602353e-03 5.727272e-02 -3.505385e-02 -1.408042e-01 -1.169802e-02 1.455728e-01 > Total dipole moment: 22 3.945490e-02 -8.073760e-03 -2.428952e-02 4.703036e-02 1.002844e-01 -2.052145e-02 -6.173781e-02 1.195393e-01 > Total dipole moment: 23 4.834542e-02 -5.259816e-02 -5.548233e-03 7.165633e-02 1.228818e-01 -1.336912e-01 -1.410220e-02 1.821323e-01 > Total dipole moment: 24 9.437008e-02 -1.116553e-02 -2.374170e-02 9.794922e-02 2.398649e-01 -2.837995e-02 -6.034539e-02 2.489621e-01 > Total dipole moment: 25 1.130451e-01 -3.412326e-02 -1.410652e-02 1.189226e-01 2.873319e-01 -8.673268e-02 -3.585521e-02 3.022711e-01 > Total dipole moment: 26 -2.966280e-01 -3.785892e-02 -1.775350e-02 2.995608e-01 -7.539533e-01 -9.622780e-02 -4.512491e-02 7.614076e-01 > Total dipole moment: 27 2.750958e-01 -4.140962e-02 -5.925404e-03 2.782581e-01 6.992239e-01 -1.052528e-01 -1.506088e-02 7.072616e-01 > Total dipole moment: 28 -1.728894e-01 -5.012065e-02 -1.216340e-02 1.804183e-01 -4.394410e-01 -1.273940e-01 -3.091629e-02 4.585777e-01 > Total dipole moment: 29 -2.028788e-01 7.012640e-04 -5.500914e-04 2.028807e-01 -5.156665e-01 1.782436e-03 -1.398193e-03 5.156715e-01 > Total dipole moment: 30 1.826346e-01 2.472942e-02 -5.910612e-03 1.843960e-01 4.642110e-01 6.285593e-02 -1.502328e-02 4.686880e-01 > Total dipole moment: 31 3.993073e-01 -1.016256e-02 -8.470927e-03 3.995264e-01 1.014938e+00 -2.583066e-02 -2.153095e-02 1.015495e+00 > Total dipole moment: 32 2.152703e-01 -3.691282e-02 -7.584140e-03 2.185438e-01 5.471627e-01 -9.382304e-02 -1.927697e-02 5.554830e-01 > Total dipole moment: 33 1.181217e-01 -4.520863e-02 7.402209e-04 1.264797e-01 3.002355e-01 -1.149089e-01 1.881454e-03 3.214793e-01 > Total dipole moment: 34 1.783769e-01 -2.549115e-03 -1.707536e-02 1.792105e-01 4.533891e-01 -6.479205e-03 -4.340123e-02 4.555077e-01 > Total dipole moment: 35 9.477696e-02 -1.507927e-02 -1.164126e-02 9.667252e-02 2.408991e-01 -3.832769e-02 -2.958915e-02 2.457171e-01 > Total dipole moment: 36 1.391867e-01 -3.915155e-02 -1.345970e-02 1.452135e-01 3.537774e-01 -9.951333e-02 -3.421115e-02 3.690958e-01 > Total dipole moment: 37 1.458309e-01 -3.560772e-02 -1.518057e-02 1.508808e-01 3.706652e-01 -9.050581e-02 -3.858517e-02 3.835007e-01 > Total dipole moment: 38 -4.469646e-01 -1.417642e-01 -3.481769e-02 4.701986e-01 -1.136071e+00 -3.603288e-01 -8.849775e-02 1.195126e+00 > Total dipole moment: 39 7.275587e-01 7.902613e-02 -2.979290e-02 7.324442e-01 1.849270e+00 2.008644e-01 -7.572601e-02 1.861688e+00 > Total dipole moment: 40 5.065785e-01 -8.982806e-02 1.692290e-02 5.147594e-01 1.287594e+00 -2.283202e-01 4.301374e-02 1.308388e+00 > Total dipole moment: 41 -2.007408e-01 3.777571e-02 1.253584e-02 2.046486e-01 -5.102324e-01 9.601630e-02 3.186293e-02 5.201648e-01 > Total dipole moment: 42 2.558647e-01 -2.985097e-02 -9.095813e-03 2.577607e-01 6.503434e-01 -7.587361e-02 -2.311926e-02 6.551625e-01 > Total dipole moment: 43 7.484916e-02 -7.398954e-02 -3.088162e-02 1.096837e-01 1.902476e-01 -1.880627e-01 -7.849327e-02 2.787883e-01 > Total dipole moment: 44 1.085607e-01 -7.567458e-02 -3.279257e-02 1.363357e-01 2.759337e-01 -1.923456e-01 -8.335042e-02 3.465308e-01 > Total dipole moment: 45 -3.082541e-01 -1.406874e-01 -5.068516e-02 3.426113e-01 -7.835039e-01 -3.575918e-01 -1.288289e-01 8.708313e-01 > Total dipole moment: 46 4.569661e-01 7.796172e-03 -4.592950e-02 4.593346e-01 1.161492e+00 1.981590e-02 -1.167412e-01 1.167512e+00 > Total dipole moment: 47 -1.053223e-01 -2.210917e-02 -4.555939e-03 1.077142e-01 -2.677026e-01 -5.619591e-02 -1.158004e-02 2.737823e-01 > Total dipole moment: 48 3.174899e-01 -1.009699e-01 -4.884126e-04 3.331591e-01 8.069790e-01 -2.566400e-01 -1.241421e-03 8.468062e-01 > Total dipole moment: 49 2.025743e-01 -6.458176e-02 -2.562739e-02 2.141586e-01 5.148925e-01 -1.641505e-01 -6.513834e-02 5.443369e-01 < Electronic dipole moment: 0 1.574438e-01 -1.565149e-02 4.941698e-03 1.582970e-01 4.001823e-01 -3.978213e-02 1.256054e-02 4.023509e-01 < Electronic dipole moment: 1 2.559490e-01 -7.537878e-03 1.670642e-02 2.566044e-01 6.505576e-01 -1.915938e-02 4.246350e-02 6.522235e-01 < Electronic dipole moment: 2 1.705890e-01 -1.828987e-02 5.060090e-03 1.716413e-01 4.335941e-01 -4.648822e-02 1.286147e-02 4.362688e-01 < Electronic dipole moment: 3 2.847299e-01 -8.045927e-03 1.486154e-02 2.852310e-01 7.237114e-01 -2.045071e-02 3.777426e-02 7.249851e-01 < Electronic dipole moment: 4 2.028362e-01 -1.837037e-02 3.381593e-03 2.036944e-01 5.155582e-01 -4.669283e-02 8.595154e-03 5.177396e-01 < Electronic dipole moment: 5 2.285643e-01 -3.123538e-02 -4.926569e-03 2.307413e-01 5.809525e-01 -7.939243e-02 -1.252209e-02 5.864860e-01 < Electronic dipole moment: 6 2.475192e-01 -2.951326e-02 -5.193061e-03 2.493266e-01 6.291311e-01 -7.501523e-02 -1.319945e-02 6.337251e-01 < Electronic dipole moment: 7 -1.469096e-01 -8.921996e-03 1.403388e-02 1.478478e-01 -3.734070e-01 -2.267746e-02 3.567057e-02 3.757917e-01 < Electronic dipole moment: 8 5.721016e-01 -3.946842e-03 1.996054e-02 5.724633e-01 1.454138e+00 -1.003187e-02 5.073464e-02 1.455057e+00 < Electronic dipole moment: 9 -8.862658e-02 -1.053134e-02 1.253359e-02 9.012586e-02 -2.252663e-01 -2.676799e-02 3.185722e-02 2.290771e-01 < Electronic dipole moment: 10 -9.094001e-03 1.134991e-02 1.433156e-02 2.041849e-02 -2.311465e-02 2.884860e-02 3.642719e-02 5.189864e-02 < Electronic dipole moment: 11 5.148490e-01 5.490995e-03 1.395886e-02 5.150674e-01 1.308616e+00 1.395672e-02 3.547990e-02 1.309171e+00 < Electronic dipole moment: 12 4.928178e-01 -6.620082e-03 1.585121e-02 4.931171e-01 1.252618e+00 -1.682657e-02 4.028975e-02 1.253379e+00 < Electronic dipole moment: 13 2.964135e-01 -4.231229e-02 1.520118e-02 2.998039e-01 7.534082e-01 -1.075471e-01 3.863755e-02 7.620257e-01 < Electronic dipole moment: 14 -1.280820e-01 -9.989935e-02 -1.406617e-02 1.630421e-01 -3.255521e-01 -2.539189e-01 -3.575264e-02 4.144119e-01 < Electronic dipole moment: 15 7.139526e-01 6.759536e-02 -1.087981e-02 7.172279e-01 1.814687e+00 1.718103e-01 -2.765371e-02 1.823012e+00 < Electronic dipole moment: 16 2.879251e-01 -2.277085e-02 1.972680e-02 2.894970e-01 7.318328e-01 -5.787773e-02 5.014052e-02 7.358282e-01 < Electronic dipole moment: 17 1.904667e-01 7.619879e-03 1.847598e-02 1.915124e-01 4.841182e-01 1.936780e-02 4.696128e-02 4.867761e-01 < Electronic dipole moment: 18 3.733693e-01 1.927433e-04 1.015063e-02 3.735073e-01 9.490103e-01 4.899048e-04 2.580033e-02 9.493611e-01 < Electronic dipole moment: 19 1.709382e-02 2.833161e-02 1.920860e-02 3.826028e-02 4.344818e-02 7.201178e-02 4.882339e-02 9.724795e-02 < Electronic dipole moment: 20 3.838393e-01 -2.887745e-02 1.585154e-02 3.852502e-01 9.756223e-01 -7.339916e-02 4.029060e-02 9.792087e-01 < Electronic dipole moment: 21 1.473047e-02 -4.410370e-02 9.459682e-03 4.745112e-02 3.744112e-02 -1.121004e-01 2.404412e-02 1.206087e-01 < Electronic dipole moment: 22 6.785965e-02 3.137903e-03 -1.031538e-02 6.871089e-02 1.724821e-01 7.975754e-03 -2.621909e-02 1.746457e-01 < Electronic dipole moment: 23 7.628600e-02 -4.132527e-02 8.496619e-03 8.717525e-02 1.938997e-01 -1.050384e-01 2.159626e-02 2.215774e-01 < Electronic dipole moment: 24 1.222340e-01 2.894396e-05 -9.783125e-03 1.226249e-01 3.106880e-01 7.356821e-05 -2.486623e-02 3.116815e-01 < Electronic dipole moment: 25 1.410908e-01 -2.284473e-02 -5.979495e-05 1.429283e-01 3.586170e-01 -5.806552e-02 -1.519836e-04 3.632875e-01 < Electronic dipole moment: 26 -2.679387e-01 -2.632232e-02 -3.734522e-03 2.692544e-01 -6.810323e-01 -6.690466e-02 -9.492209e-03 6.843766e-01 < Electronic dipole moment: 27 3.038189e-01 -3.059304e-02 8.053018e-03 3.054615e-01 7.722308e-01 -7.775977e-02 2.046873e-02 7.764058e-01 < Electronic dipole moment: 28 -1.437097e-01 -3.853842e-02 1.821034e-03 1.487985e-01 -3.652737e-01 -9.795491e-02 4.628609e-03 3.782082e-01 < Electronic dipole moment: 29 -1.748444e-01 1.234690e-02 1.355493e-02 1.758032e-01 -4.444104e-01 3.138270e-02 3.445321e-02 4.468472e-01 < Electronic dipole moment: 30 2.090592e-01 3.576382e-02 8.226227e-03 2.122557e-01 5.313756e-01 9.090258e-02 2.090899e-02 5.395002e-01 < Electronic dipole moment: 31 4.271560e-01 6.304255e-04 5.613770e-03 4.271933e-01 1.085722e+00 1.602382e-03 1.426878e-02 1.085817e+00 < Electronic dipole moment: 32 2.437196e-01 -2.579074e-02 6.425696e-03 2.451646e-01 6.194735e-01 -6.555354e-02 1.633249e-02 6.231464e-01 < Electronic dipole moment: 33 1.463908e-01 -3.392766e-02 1.482478e-02 1.510004e-01 3.720884e-01 -8.623552e-02 3.768083e-02 3.838049e-01 < Electronic dipole moment: 34 2.064703e-01 8.625605e-03 -3.075036e-03 2.066733e-01 5.247953e-01 2.192411e-02 -7.815963e-03 5.253112e-01 < Electronic dipole moment: 35 1.224849e-01 -3.810280e-03 2.413645e-03 1.225679e-01 3.113255e-01 -9.684768e-03 6.134876e-03 3.115365e-01 < Electronic dipole moment: 36 1.673419e-01 -2.789154e-02 5.206559e-04 1.696512e-01 4.253407e-01 -7.089324e-02 1.323375e-03 4.312103e-01 < Electronic dipole moment: 37 1.734412e-01 -2.434166e-02 -1.206898e-03 1.751452e-01 4.408437e-01 -6.187033e-02 -3.067629e-03 4.451747e-01 < Electronic dipole moment: 38 -4.191206e-01 -1.304167e-01 -2.108262e-02 4.394487e-01 -1.065299e+00 -3.314863e-01 -5.358667e-02 1.116967e+00 < Electronic dipole moment: 39 7.553941e-01 9.031049e-02 -1.565683e-02 7.609346e-01 1.920021e+00 2.295464e-01 -3.979571e-02 1.934103e+00 < Electronic dipole moment: 40 5.368472e-01 -7.919878e-02 3.087772e-02 5.435355e-01 1.364530e+00 -2.013033e-01 7.848335e-02 1.381530e+00 < Electronic dipole moment: 41 -1.754063e-01 4.953248e-02 2.672448e-02 1.842146e-01 -4.458383e-01 1.258990e-01 6.792685e-02 4.682269e-01 < Electronic dipole moment: 42 2.836641e-01 -1.860344e-02 4.910974e-03 2.843159e-01 7.210024e-01 -4.728523e-02 1.248245e-02 7.226591e-01 < Electronic dipole moment: 43 1.035512e-01 -6.271085e-02 -1.692380e-02 1.222372e-01 2.632011e-01 -1.593951e-01 -4.301601e-02 3.106960e-01 < Electronic dipole moment: 44 1.366957e-01 -6.440848e-02 -1.886211e-02 1.522825e-01 3.474460e-01 -1.637101e-01 -4.794270e-02 3.870635e-01 < Electronic dipole moment: 45 -2.790796e-01 -1.292161e-01 -3.689927e-02 3.097480e-01 -7.093498e-01 -3.284347e-01 -9.378860e-02 7.873009e-01 < Electronic dipole moment: 46 4.846266e-01 1.897203e-02 -3.187121e-02 4.860439e-01 1.231798e+00 4.822210e-02 -8.100854e-02 1.235401e+00 < Electronic dipole moment: 47 -7.588726e-02 -1.103259e-02 9.573785e-03 7.728034e-02 -1.928862e-01 -2.804206e-02 2.433414e-02 1.964271e-01 < Electronic dipole moment: 48 3.449021e-01 -8.966557e-02 1.347642e-02 3.566216e-01 8.766539e-01 -2.279072e-01 3.425364e-02 9.064420e-01 < Electronic dipole moment: 49 2.309593e-01 -5.333021e-02 -1.163877e-02 2.373221e-01 5.870401e-01 -1.355519e-01 -2.958281e-02 6.032127e-01 > Electronic dipole moment: 0 1.572160e-01 -1.556801e-02 4.875875e-03 1.580601e-01 3.996033e-01 -3.956995e-02 1.239324e-02 4.017489e-01 > Electronic dipole moment: 1 2.555713e-01 -7.383774e-03 1.656190e-02 2.562138e-01 6.495976e-01 -1.876769e-02 4.209616e-02 6.512307e-01 > Electronic dipole moment: 2 1.701261e-01 -1.821557e-02 4.990059e-03 1.711712e-01 4.324174e-01 -4.629937e-02 1.268347e-02 4.350739e-01 > Electronic dipole moment: 3 2.849427e-01 -7.884511e-03 1.474128e-02 2.854327e-01 7.242523e-01 -2.004043e-02 3.746861e-02 7.254977e-01 > Electronic dipole moment: 4 2.029601e-01 -1.828494e-02 3.335022e-03 2.038094e-01 5.158732e-01 -4.647570e-02 8.476782e-03 5.180319e-01 > Electronic dipole moment: 5 2.280298e-01 -3.118505e-02 -4.966161e-03 2.302059e-01 5.795941e-01 -7.926451e-02 -1.262272e-02 5.851252e-01 > Electronic dipole moment: 6 2.475625e-01 -2.945391e-02 -5.217160e-03 2.493631e-01 6.292413e-01 -7.486439e-02 -1.326070e-02 6.338179e-01 > Electronic dipole moment: 7 -1.467333e-01 -9.252904e-03 1.389706e-02 1.476801e-01 -3.729589e-01 -2.351854e-02 3.532281e-02 3.753654e-01 > Electronic dipole moment: 8 5.714211e-01 -3.320214e-03 1.983210e-02 5.717748e-01 1.452408e+00 -8.439143e-03 5.040818e-02 1.453307e+00 > Electronic dipole moment: 9 -8.907581e-02 -1.076162e-02 1.240357e-02 9.057682e-02 -2.264082e-01 -2.735331e-02 3.152674e-02 2.302234e-01 > Electronic dipole moment: 10 -8.896582e-03 1.124645e-02 1.418606e-02 2.017116e-02 -2.261286e-02 2.858562e-02 3.605736e-02 5.127000e-02 > Electronic dipole moment: 11 5.150912e-01 5.952475e-03 1.382351e-02 5.153110e-01 1.309231e+00 1.512968e-02 3.513588e-02 1.309790e+00 > Electronic dipole moment: 12 4.925210e-01 -6.247443e-03 1.573531e-02 4.928119e-01 1.251864e+00 -1.587942e-02 3.999518e-02 1.252603e+00 > Electronic dipole moment: 13 2.956068e-01 -4.219434e-02 1.512505e-02 2.989858e-01 7.513576e-01 -1.072473e-01 3.844405e-02 7.599462e-01 > Electronic dipole moment: 14 -1.283705e-01 -9.983398e-02 -1.393061e-02 1.632173e-01 -3.262854e-01 -2.537527e-01 -3.540809e-02 4.148570e-01 > Electronic dipole moment: 15 7.138328e-01 6.767751e-02 -1.107718e-02 7.171194e-01 1.814382e+00 1.720191e-01 -2.815538e-02 1.822736e+00 > Electronic dipole moment: 16 2.829684e-01 -2.171241e-02 1.960042e-02 2.844762e-01 7.192340e-01 -5.518745e-02 4.981931e-02 7.230665e-01 > Electronic dipole moment: 17 1.952636e-01 6.799140e-03 1.833384e-02 1.962402e-01 4.963107e-01 1.728169e-02 4.659998e-02 4.987931e-01 > Electronic dipole moment: 18 3.733412e-01 3.420006e-04 1.001460e-02 3.734756e-01 9.489388e-01 8.692790e-04 2.545457e-02 9.492806e-01 > Electronic dipole moment: 19 1.768444e-02 2.831365e-02 1.900729e-02 3.841457e-02 4.494937e-02 7.196612e-02 4.831173e-02 9.764012e-02 > Electronic dipole moment: 20 3.835155e-01 -2.869480e-02 1.577409e-02 3.849108e-01 9.747993e-01 -7.293493e-02 4.009375e-02 9.783459e-01 > Electronic dipole moment: 21 1.398498e-02 -4.408743e-02 9.379600e-03 4.719383e-02 3.554627e-02 -1.120591e-01 2.384057e-02 1.199548e-01 > Electronic dipole moment: 22 6.723112e-02 3.235425e-03 -1.030757e-02 6.809359e-02 1.708845e-01 8.223631e-03 -2.619922e-02 1.730767e-01 > Electronic dipole moment: 23 7.612164e-02 -4.128898e-02 8.433720e-03 8.700811e-02 1.934820e-01 -1.049461e-01 2.143638e-02 2.211526e-01 > Electronic dipole moment: 24 1.221463e-01 1.436568e-04 -9.759746e-03 1.225357e-01 3.104650e-01 3.651393e-04 -2.480681e-02 3.114547e-01 > Electronic dipole moment: 25 1.408213e-01 -2.281407e-02 -1.245675e-04 1.426574e-01 3.579320e-01 -5.798760e-02 -3.166191e-04 3.625990e-01 > Electronic dipole moment: 26 -2.688518e-01 -2.654974e-02 -3.771549e-03 2.701858e-01 -6.833531e-01 -6.748271e-02 -9.586323e-03 6.867440e-01 > Electronic dipole moment: 27 3.028720e-01 -3.010044e-02 8.056548e-03 3.044707e-01 7.698240e-01 -7.650769e-02 2.047771e-02 7.738874e-01 > Electronic dipole moment: 28 -1.451132e-01 -3.881147e-02 1.818550e-03 1.502247e-01 -3.688409e-01 -9.864893e-02 4.622294e-03 3.818332e-01 > Electronic dipole moment: 29 -1.751026e-01 1.201045e-02 1.343186e-02 1.760272e-01 -4.450664e-01 3.052752e-02 3.414039e-02 4.474166e-01 > Electronic dipole moment: 30 2.104109e-01 3.603860e-02 8.071340e-03 2.136274e-01 5.348112e-01 9.160101e-02 2.051531e-02 5.429868e-01 > Electronic dipole moment: 31 4.270836e-01 1.146624e-03 5.511025e-03 4.271206e-01 1.085538e+00 2.914428e-03 1.400763e-02 1.085633e+00 > Electronic dipole moment: 32 2.430465e-01 -2.560363e-02 6.397813e-03 2.444752e-01 6.177628e-01 -6.507795e-02 1.626162e-02 6.213940e-01 > Electronic dipole moment: 33 1.458979e-01 -3.389944e-02 1.472217e-02 1.505062e-01 3.708356e-01 -8.616381e-02 3.742004e-02 3.825487e-01 > Electronic dipole moment: 34 2.061532e-01 8.760070e-03 -3.093403e-03 2.063624e-01 5.239892e-01 2.226588e-02 -7.862648e-03 5.245210e-01 > Electronic dipole moment: 35 1.225532e-01 -3.770088e-03 2.340689e-03 1.226335e-01 3.114992e-01 -9.582610e-03 5.949440e-03 3.117033e-01 > Electronic dipole moment: 36 1.669629e-01 -2.784236e-02 5.222528e-04 1.692693e-01 4.243775e-01 -7.076825e-02 1.327434e-03 4.302397e-01 > Electronic dipole moment: 37 1.736071e-01 -2.429853e-02 -1.198618e-03 1.753034e-01 4.412653e-01 -6.176072e-02 -3.046585e-03 4.455769e-01 > Electronic dipole moment: 38 -4.191884e-01 -1.304551e-01 -2.083574e-02 4.395128e-01 -1.065471e+00 -3.315838e-01 -5.295917e-02 1.117130e+00 > Electronic dipole moment: 39 7.553350e-01 9.033531e-02 -1.581094e-02 7.608820e-01 1.919870e+00 2.296095e-01 -4.018742e-02 1.933969e+00 > Electronic dipole moment: 40 5.343547e-01 -7.851887e-02 3.090486e-02 5.409762e-01 1.358194e+00 -1.995751e-01 7.855232e-02 1.375025e+00 > Electronic dipole moment: 41 -1.729646e-01 4.908489e-02 2.651779e-02 1.817396e-01 -4.396323e-01 1.247614e-01 6.740152e-02 4.619360e-01 > Electronic dipole moment: 42 2.836410e-01 -1.854179e-02 4.886140e-03 2.842884e-01 7.209436e-01 -4.712853e-02 1.241933e-02 7.225891e-01 > Electronic dipole moment: 43 1.026254e-01 -6.268036e-02 -1.689967e-02 1.214347e-01 2.608477e-01 -1.593176e-01 -4.295469e-02 3.086564e-01 > Electronic dipole moment: 44 1.363369e-01 -6.436540e-02 -1.881062e-02 1.519358e-01 3.465339e-01 -1.636006e-01 -4.781183e-02 3.861824e-01 > Electronic dipole moment: 45 -2.804779e-01 -1.293782e-01 -3.670321e-02 3.110525e-01 -7.129038e-01 -3.288467e-01 -9.329028e-02 7.906168e-01 > Electronic dipole moment: 46 4.847423e-01 1.910536e-02 -3.194755e-02 4.861695e-01 1.232092e+00 4.856098e-02 -8.120258e-02 1.235720e+00 > Electronic dipole moment: 47 -7.754607e-02 -1.079998e-02 9.426014e-03 7.885989e-02 -1.971025e-01 -2.745083e-02 2.395854e-02 2.004419e-01 > Electronic dipole moment: 48 3.452661e-01 -8.966076e-02 1.349354e-02 3.569731e-01 8.775791e-01 -2.278950e-01 3.429717e-02 9.073354e-01 > Electronic dipole moment: 49 2.303505e-01 -5.327258e-02 -1.164544e-02 2.367170e-01 5.854926e-01 -1.354054e-01 -2.959975e-02 6.016747e-01 < Transition dipole moment: 0 -> 1 1.814050e-02 2.211432e-02 6.018700e-01 6.025493e-01 4.610855e-02 5.620901e-02 1.529801e+00 1.531528e+00 < Transition dipole moment: 0 -> 2 7.621749e-02 6.020588e-01 -1.900147e-02 6.071614e-01 1.937256e-01 1.530281e+00 -4.829693e-02 1.543251e+00 < Transition dipole moment: 0 -> 3 -4.754356e-03 -9.743258e-03 1.787192e-03 1.098768e-02 -1.208437e-02 -2.476490e-02 4.542590e-03 2.792789e-02 < Transition dipole moment: 0 -> 4 -1.375375e-03 3.717170e-02 -9.524932e-03 3.839729e-02 -3.495855e-03 9.448107e-02 -2.420997e-02 9.759619e-02 < Transition dipole moment: 0 -> 5 7.523430e-01 -6.432726e-02 -6.710179e-03 7.551178e-01 1.912265e+00 -1.635036e-01 -1.705558e-02 1.919318e+00 < Transition dipole moment: 0 -> 6 7.846475e-02 5.886341e-03 8.835667e-03 7.917976e-02 1.994375e-01 1.496159e-02 2.245803e-02 2.012549e-01 < Transition dipole moment: 0 -> 7 -1.423352e-03 -1.828382e-02 3.347845e-02 3.817238e-02 -3.617801e-03 -4.647284e-02 8.509376e-02 9.702454e-02 < Transition dipole moment: 0 -> 8 -1.209488e-03 -2.895553e-03 1.339332e-03 3.411876e-03 -3.074211e-03 -7.359763e-03 3.404243e-03 8.672125e-03 < Transition dipole moment: 0 -> 9 5.778631e-02 1.544387e-01 8.924794e-03 1.651369e-01 1.468782e-01 3.925440e-01 2.268457e-02 4.197363e-01 < Transition dipole moment: 0 -> 10 -3.622976e-02 -4.508635e-02 -1.154534e-01 1.291312e-01 -9.208687e-02 -1.145981e-01 -2.934533e-01 3.282188e-01 < Transition dipole moment: 0 -> 11 1.217076e-01 5.937013e-01 -5.995826e-02 6.090065e-01 3.093500e-01 1.509038e+00 -1.523987e-01 1.547941e+00 < Transition dipole moment: 0 -> 12 -1.171814e-02 -7.587357e-02 -7.324423e-01 7.364549e-01 -2.978453e-02 -1.928514e-01 -1.861683e+00 1.871882e+00 < Transition dipole moment: 0 -> 13 -6.647005e-01 -5.327113e-02 -3.097616e-02 6.675508e-01 -1.689500e+00 -1.354017e-01 -7.873357e-02 1.696745e+00 < Transition dipole moment: 0 -> 14 2.922893e-01 1.188175e-02 -4.649454e-02 2.962025e-01 7.429253e-01 3.020040e-02 -1.181774e-01 7.528718e-01 < Transition dipole moment: 0 -> 15 3.533526e-02 1.741501e-02 2.361113e-02 4.592764e-02 8.981329e-02 4.426455e-02 6.001351e-02 1.167364e-01 < Transition dipole moment: 0 -> 16 -6.116172e-02 3.400118e-02 -9.517405e-03 7.062165e-02 -1.554576e-01 8.642239e-02 -2.419084e-02 1.795024e-01 < Transition dipole moment: 0 -> 17 1.957249e-01 -1.130866e-02 3.421416e-03 1.960812e-01 4.974832e-01 -2.874375e-02 8.696374e-03 4.983887e-01 < Transition dipole moment: 0 -> 18 4.999791e-02 -4.399077e-02 -8.872240e-01 8.897198e-01 1.270820e-01 -1.118134e-01 -2.255099e+00 2.261443e+00 < Transition dipole moment: 0 -> 19 1.371723e-01 1.079236e-02 -4.391260e-02 1.444334e-01 3.486572e-01 2.743144e-02 -1.116147e-01 3.671133e-01 < Transition dipole moment: 0 -> 20 1.830260e-01 -9.593072e-01 6.575080e-02 9.788218e-01 4.652059e-01 -2.438316e+00 1.671219e-01 2.487917e+00 < Transition dipole moment: 0 -> 21 -1.222343e-02 8.170106e-03 4.655110e-03 1.542183e-02 -3.106886e-02 2.076634e-02 1.183211e-02 3.919840e-02 < Transition dipole moment: 0 -> 22 -3.554929e-02 7.065377e-04 7.567383e-03 3.635267e-02 -9.035731e-02 1.795840e-03 1.923437e-02 9.239930e-02 < Transition dipole moment: 0 -> 23 5.449548e-03 -5.841266e-02 8.632316e-01 8.652228e-01 1.385137e-02 -1.484702e-01 2.194116e+00 2.199177e+00 < Transition dipole moment: 0 -> 24 4.269056e-02 8.151044e-01 9.212950e-02 8.214046e-01 1.085086e-01 2.071789e+00 2.341699e-01 2.087803e+00 < Transition dipole moment: 0 -> 25 8.054323e-01 2.012494e-01 3.030214e-03 8.301997e-01 2.047205e+00 5.115250e-01 7.702038e-03 2.110158e+00 < Transition dipole moment: 0 -> 26 -1.939686e-02 7.013960e-02 -1.368610e-01 1.550056e-01 -4.930190e-02 1.782771e-01 -3.478662e-01 3.939851e-01 < Transition dipole moment: 0 -> 27 2.262504e-02 -8.765246e-02 1.334843e-01 1.612852e-01 5.750713e-02 -2.227904e-01 3.392834e-01 4.099461e-01 < Transition dipole moment: 0 -> 28 -9.324696e-02 3.072096e-01 4.080266e-01 5.191902e-01 -2.370102e-01 7.808491e-01 1.037100e+00 1.319650e+00 < Transition dipole moment: 0 -> 29 2.134993e-02 -7.786983e-02 6.861420e-01 6.908765e-01 5.426613e-02 -1.979254e-01 1.743999e+00 1.756033e+00 < Transition dipole moment: 0 -> 30 1.676284e-01 -7.771726e-01 8.145870e-02 7.992071e-01 4.260689e-01 -1.975376e+00 2.070474e-01 2.031382e+00 < Transition dipole moment: 0 -> 31 -8.925838e-03 -4.518775e-02 -2.195806e-01 2.243597e-01 -2.268722e-02 -1.148558e-01 -5.581184e-01 5.702655e-01 < Transition dipole moment: 0 -> 32 7.487273e-02 -1.872042e-02 -1.162027e-02 7.804748e-02 1.903075e-01 -4.758257e-02 -2.953578e-02 1.983770e-01 < Transition dipole moment: 0 -> 33 -5.769607e-03 3.317834e-03 2.192237e-03 7.007303e-03 -1.466488e-02 8.433094e-03 5.572112e-03 1.781079e-02 < Transition dipole moment: 0 -> 34 -8.755471e-04 2.408805e-03 2.286137e-03 3.434435e-03 -2.225419e-03 6.122572e-03 5.810783e-03 8.729466e-03 < Transition dipole moment: 0 -> 35 9.974883e-01 -1.818718e-02 -4.626334e-03 9.976649e-01 2.535363e+00 -4.622721e-02 -1.175897e-02 2.535812e+00 < Transition dipole moment: 0 -> 36 -8.521782e-03 -5.881805e-03 -3.484539e-03 1.092513e-02 -2.166021e-02 -1.495006e-02 -8.856817e-03 2.776891e-02 < Transition dipole moment: 0 -> 37 1.723486e-01 3.053574e-02 7.025079e-03 1.751737e-01 4.380664e-01 7.761412e-02 1.785597e-02 4.452471e-01 < Transition dipole moment: 0 -> 38 -1.364406e-02 2.122092e-02 2.278889e-01 2.292811e-01 -3.467975e-02 5.393820e-02 5.792359e-01 5.827746e-01 < Transition dipole moment: 0 -> 39 6.472150e-03 1.608501e-02 -2.077837e-01 2.085058e-01 1.645057e-02 4.088403e-02 -5.281335e-01 5.299690e-01 < Transition dipole moment: 0 -> 40 1.134856e-02 -5.709786e-02 -2.722275e-02 6.426534e-02 2.884517e-02 -1.451283e-01 -6.919335e-02 1.633462e-01 < Transition dipole moment: 0 -> 41 -3.801337e-02 3.285730e-01 -1.420824e-02 3.310696e-01 -9.662038e-02 8.351494e-01 -3.611376e-02 8.414953e-01 < Transition dipole moment: 0 -> 42 6.198602e-02 5.629137e-03 3.521581e-03 6.234064e-02 1.575528e-01 1.430784e-02 8.950967e-03 1.584541e-01 < Transition dipole moment: 0 -> 43 7.483410e-01 4.838337e-03 3.686991e-03 7.483657e-01 1.902094e+00 1.229783e-02 9.371399e-03 1.902156e+00 < Transition dipole moment: 0 -> 44 5.914950e-02 3.722374e-03 1.107706e-03 5.927686e-02 1.503431e-01 9.461333e-03 2.815509e-03 1.506668e-01 < Transition dipole moment: 0 -> 45 8.873084e-03 -2.167754e-03 -1.516950e-02 1.770719e-02 2.255313e-02 -5.509883e-03 -3.855702e-02 4.500719e-02 < Transition dipole moment: 0 -> 46 7.641547e-03 -1.582591e-03 -6.048087e-02 6.098224e-02 1.942288e-02 -4.022545e-03 -1.537271e-01 1.550014e-01 < Transition dipole moment: 0 -> 47 3.834632e-03 7.106334e-03 2.064689e-02 2.216976e-02 9.746664e-03 1.806250e-02 5.247916e-02 5.634992e-02 < Transition dipole moment: 0 -> 48 1.938187e-02 -6.057373e-02 7.792808e-04 6.360378e-02 4.926380e-02 -1.539631e-01 1.980735e-03 1.616647e-01 < Transition dipole moment: 0 -> 49 9.902882e-02 9.995041e-03 3.083132e-03 9.957969e-02 2.517062e-01 2.540487e-02 7.836542e-03 2.531064e-01 > Transition dipole moment: 0 -> 1 1.803949e-02 2.163223e-02 6.019182e-01 6.025769e-01 4.585182e-02 5.498366e-02 1.529924e+00 1.531598e+00 > Transition dipole moment: 0 -> 2 7.626789e-02 6.020463e-01 -1.854724e-02 6.071413e-01 1.938537e-01 1.530249e+00 -4.714239e-02 1.543199e+00 > Transition dipole moment: 0 -> 3 -4.713528e-03 -9.699522e-03 1.935106e-03 1.095640e-02 -1.198060e-02 -2.465373e-02 4.918549e-03 2.784840e-02 > Transition dipole moment: 0 -> 4 -1.362519e-03 3.736281e-02 -9.460554e-03 3.856602e-02 -3.463179e-03 9.496680e-02 -2.404633e-02 9.802506e-02 > Transition dipole moment: 0 -> 5 7.522648e-01 -6.432319e-02 -6.711011e-03 7.550396e-01 1.912067e+00 -1.634933e-01 -1.705769e-02 1.919120e+00 > Transition dipole moment: 0 -> 6 7.905032e-02 5.892811e-03 8.797170e-03 7.975631e-02 2.009259e-01 1.497803e-02 2.236018e-02 2.027204e-01 > Transition dipole moment: 0 -> 7 -1.406326e-03 -1.815210e-02 3.358718e-02 3.820439e-02 -3.574525e-03 -4.613805e-02 8.537012e-02 9.710589e-02 > Transition dipole moment: 0 -> 8 -1.224887e-03 -2.951469e-03 1.342958e-03 3.466274e-03 -3.113352e-03 -7.501888e-03 3.413460e-03 8.810391e-03 > Transition dipole moment: 0 -> 9 5.807607e-02 1.555900e-01 8.763601e-03 1.663066e-01 1.476147e-01 3.954705e-01 2.227486e-02 4.227093e-01 > Transition dipole moment: 0 -> 10 -3.602354e-02 -4.474617e-02 -1.161773e-01 1.296036e-01 -9.156272e-02 -1.137335e-01 -2.952934e-01 3.294195e-01 > Transition dipole moment: 0 -> 11 1.216851e-01 5.934256e-01 -6.000949e-02 6.087384e-01 3.092927e-01 1.508338e+00 -1.525290e-01 1.547259e+00 > Transition dipole moment: 0 -> 12 -1.138365e-02 -7.584867e-02 -7.323333e-01 7.363387e-01 -2.893435e-02 -1.927881e-01 -1.861406e+00 1.871587e+00 > Transition dipole moment: 0 -> 13 -6.644169e-01 -5.324152e-02 -3.121581e-02 6.672772e-01 -1.688780e+00 -1.353265e-01 -7.934270e-02 1.696050e+00 > Transition dipole moment: 0 -> 14 2.927874e-01 1.204562e-02 -4.667067e-02 2.967283e-01 7.441914e-01 3.061691e-02 -1.186250e-01 7.542083e-01 > Transition dipole moment: 0 -> 15 3.499588e-02 1.739189e-02 2.377361e-02 4.574247e-02 8.895066e-02 4.420579e-02 6.042651e-02 1.162658e-01 > Transition dipole moment: 0 -> 16 -5.966772e-02 3.382734e-02 -9.347981e-03 6.922363e-02 -1.516603e-01 8.598055e-02 -2.376020e-02 1.759490e-01 > Transition dipole moment: 0 -> 17 1.963866e-01 -1.157155e-02 3.578397e-03 1.967597e-01 4.991650e-01 -2.941196e-02 9.095379e-03 5.001135e-01 > Transition dipole moment: 0 -> 18 4.966267e-02 -4.342306e-02 -8.872371e-01 8.896862e-01 1.262299e-01 -1.103704e-01 -2.255132e+00 2.261357e+00 > Transition dipole moment: 0 -> 19 1.372408e-01 1.092446e-02 -4.408188e-02 1.445600e-01 3.488315e-01 2.776722e-02 -1.120450e-01 3.674350e-01 > Transition dipole moment: 0 -> 20 1.831282e-01 -9.593284e-01 6.516782e-02 9.788227e-01 4.654656e-01 -2.438370e+00 1.656401e-01 2.487920e+00 > Transition dipole moment: 0 -> 21 -1.214413e-02 8.125202e-03 4.568432e-03 1.530913e-02 -3.086730e-02 2.065221e-02 1.161180e-02 3.891192e-02 > Transition dipole moment: 0 -> 22 -3.559391e-02 5.808858e-04 7.535516e-03 3.638747e-02 -9.047072e-02 1.476465e-03 1.915338e-02 9.248775e-02 > Transition dipole moment: 0 -> 23 5.355044e-03 -5.939249e-02 8.631759e-01 8.652334e-01 1.361117e-02 -1.509607e-01 2.193975e+00 2.199204e+00 > Transition dipole moment: 0 -> 24 4.272762e-02 8.150162e-01 9.305639e-02 8.214235e-01 1.086028e-01 2.071565e+00 2.365258e-01 2.087851e+00 > Transition dipole moment: 0 -> 25 8.054342e-01 2.012897e-01 2.714745e-03 8.302103e-01 2.047210e+00 5.116274e-01 6.900195e-03 2.110185e+00 > Transition dipole moment: 0 -> 26 -1.949067e-02 7.014178e-02 -1.372891e-01 1.553964e-01 -4.954035e-02 1.782826e-01 -3.489541e-01 3.949784e-01 > Transition dipole moment: 0 -> 27 2.252217e-02 -8.697917e-02 1.336691e-01 1.610592e-01 5.724565e-02 -2.210790e-01 3.397531e-01 4.093717e-01 > Transition dipole moment: 0 -> 28 -9.373594e-02 3.096895e-01 4.057048e-01 5.189320e-01 -2.382530e-01 7.871524e-01 1.031199e+00 1.318994e+00 > Transition dipole moment: 0 -> 29 2.180449e-02 -7.864816e-02 6.868817e-01 6.917134e-01 5.542149e-02 -1.999037e-01 1.745879e+00 1.758160e+00 > Transition dipole moment: 0 -> 30 1.673415e-01 -7.761910e-01 8.116781e-02 7.981628e-01 4.253397e-01 -1.972881e+00 2.063080e-01 2.028728e+00 > Transition dipole moment: 0 -> 31 -8.943241e-03 -4.507689e-02 -2.213301e-01 2.260507e-01 -2.273145e-02 -1.145741e-01 -5.625650e-01 5.745636e-01 > Transition dipole moment: 0 -> 32 7.467809e-02 -1.875047e-02 -1.157911e-02 7.786189e-02 1.898128e-01 -4.765894e-02 -2.943116e-02 1.979052e-01 > Transition dipole moment: 0 -> 33 -5.492091e-03 3.314373e-03 2.091607e-03 6.747070e-03 -1.395951e-02 8.424297e-03 5.316337e-03 1.714934e-02 > Transition dipole moment: 0 -> 34 -7.985158e-04 2.399512e-03 2.303806e-03 3.420937e-03 -2.029625e-03 6.098953e-03 5.855692e-03 8.695156e-03 > Transition dipole moment: 0 -> 35 9.974945e-01 -1.819843e-02 -4.649307e-03 9.976713e-01 2.535379e+00 -4.625581e-02 -1.181736e-02 2.535828e+00 > Transition dipole moment: 0 -> 36 -8.493701e-03 -5.900155e-03 -3.466426e-03 1.090738e-02 -2.158884e-02 -1.499670e-02 -8.810778e-03 2.772380e-02 > Transition dipole moment: 0 -> 37 1.723279e-01 3.055320e-02 6.969541e-03 1.751542e-01 4.380139e-01 7.765850e-02 1.771481e-02 4.451976e-01 > Transition dipole moment: 0 -> 38 -1.356012e-02 2.100391e-02 2.279016e-01 2.292688e-01 -3.446640e-02 5.338663e-02 5.792681e-01 5.827432e-01 > Transition dipole moment: 0 -> 39 6.456812e-03 1.615243e-02 -2.077938e-01 2.085207e-01 1.641158e-02 4.105539e-02 -5.281594e-01 5.300068e-01 > Transition dipole moment: 0 -> 40 1.120950e-02 -5.604145e-02 -2.718349e-02 6.328696e-02 2.849172e-02 -1.424432e-01 -6.909355e-02 1.608594e-01 > Transition dipole moment: 0 -> 41 -3.808484e-02 3.287731e-01 -1.387357e-02 3.312623e-01 -9.680202e-02 8.356581e-01 -3.526311e-02 8.419849e-01 > Transition dipole moment: 0 -> 42 6.201041e-02 5.629173e-03 3.526234e-03 6.236516e-02 1.576148e-01 1.430793e-02 8.962794e-03 1.585164e-01 > Transition dipole moment: 0 -> 43 7.482620e-01 4.834308e-03 3.670015e-03 7.482866e-01 1.901893e+00 1.228759e-02 9.328250e-03 1.901955e+00 > Transition dipole moment: 0 -> 44 6.006022e-02 3.723464e-03 1.111999e-03 6.018581e-02 1.526579e-01 9.464104e-03 2.826419e-03 1.529771e-01 > Transition dipole moment: 0 -> 45 8.810358e-03 -2.145293e-03 -1.523318e-02 1.772779e-02 2.239370e-02 -5.452791e-03 -3.871889e-02 4.505955e-02 > Transition dipole moment: 0 -> 46 7.595463e-03 -1.541012e-03 -6.048222e-02 6.097675e-02 1.930575e-02 -3.916863e-03 -1.537305e-01 1.549875e-01 > Transition dipole moment: 0 -> 47 3.889112e-03 7.016625e-03 2.061226e-02 2.211840e-02 9.885140e-03 1.783448e-02 5.239115e-02 5.621937e-02 > Transition dipole moment: 0 -> 48 1.943057e-02 -6.058717e-02 6.902351e-04 6.363041e-02 4.938759e-02 -1.539973e-01 1.754403e-03 1.617324e-01 > Transition dipole moment: 0 -> 49 9.903308e-02 1.000043e-02 3.072781e-03 9.958414e-02 2.517170e-01 2.541857e-02 7.810232e-03 2.531177e-01 < Core kinetic: 1.238119e-02 3.369120e-01 < Core repulsion: 2.668799e+01 7.262230e+02 > Core kinetic: 1.239354e-02 3.372482e-01 > Core repulsion: 2.668796e+01 7.262222e+02 < (inc. core rep.): -4.925352e+00 -1.340267e+02 < Total: -4.912971e+00 -1.336898e+02 < Error: 6.199915e-06 1.687096e-04 > (inc. core rep.): -4.925362e+00 -1.340270e+02 > Total: -4.912968e+00 -1.336897e+02 > Error: 9.997458e-02 2.720468e+00 < Atom coordinates: 0 C -3.895572e-04 3.780928e-02 -2.584027e-06 -2.061448e-04 2.000781e-02 -1.367408e-06 < Atom coordinates: 1 C 2.823263e+00 -2.837538e-02 3.775395e-03 1.494006e+00 -1.501561e-02 1.997853e-03 < Atom coordinates: 2 H -6.629275e-01 1.970189e+00 1.881242e-03 -3.508061e-01 1.042579e+00 9.955102e-04 < Atom coordinates: 3 H -6.970104e-01 -9.849384e-01 -1.740626e+00 -3.688420e-01 -5.212069e-01 -9.210994e-01 < Atom coordinates: 4 H -7.006684e-01 -9.855730e-01 1.705899e+00 -3.707777e-01 -5.215428e-01 9.027231e-01 < Atom coordinates: 5 H 3.501050e+00 9.840639e-01 -1.704243e+00 1.852676e+00 5.207442e-01 -9.018463e-01 < Atom coordinates: 6 H 3.459615e+00 9.916327e-01 1.721853e+00 1.830749e+00 5.247494e-01 9.111654e-01 < Atom coordinates: 7 H 3.516403e+00 -1.968206e+00 6.820706e-06 1.860800e+00 -1.041530e+00 3.609362e-06 > Atom coordinates: 0 C -3.826133e-04 3.781603e-02 -2.544398e-05 -2.024702e-04 2.001138e-02 -1.346437e-05 > Atom coordinates: 1 C 2.823267e+00 -2.837073e-02 3.784386e-03 1.494008e+00 -1.501314e-02 2.002611e-03 > Atom coordinates: 2 H -6.629148e-01 1.970192e+00 1.930582e-03 -3.507994e-01 1.042581e+00 1.021620e-03 > Atom coordinates: 3 H -6.970189e-01 -9.849622e-01 -1.740614e+00 -3.688465e-01 -5.212195e-01 -9.210931e-01 > Atom coordinates: 4 H -7.007134e-01 -9.856458e-01 1.706051e+00 -3.708016e-01 -5.215813e-01 9.028034e-01 > Atom coordinates: 5 H 3.501008e+00 9.840164e-01 -1.704240e+00 1.852654e+00 5.207191e-01 -9.018448e-01 > Atom coordinates: 6 H 3.459594e+00 9.915939e-01 1.721826e+00 1.830738e+00 5.247289e-01 9.111512e-01 > Atom coordinates: 7 H 3.516373e+00 -1.968163e+00 -1.696590e-05 1.860784e+00 -1.041507e+00 -8.977967e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965612e-04 7.459748e-01 2.121215e-03 5.273575e-04 < Atom momenta: 0 C -4.951458e-02 1.881589e-03 -3.265392e-04 -4.125737e+00 1.567809e-01 -2.720845e-02 < Atom momenta: 1 C 4.952218e-02 -3.749528e-03 -5.155529e-04 4.126371e+00 -3.124245e-01 -4.295777e-02 < Atom momenta: 2 H -1.622587e-02 2.976113e-02 -9.054843e-05 -1.352000e+00 2.479807e+00 -7.544829e-03 < Atom momenta: 3 H -1.493705e-02 -1.422856e-02 -2.212574e-02 -1.244610e+00 -1.185576e+00 -1.843599e+00 < Atom momenta: 4 H -1.565603e-02 -1.494937e-02 2.260251e-02 -1.304518e+00 -1.245637e+00 1.883325e+00 < Atom momenta: 5 H 1.561317e-02 1.497742e-02 -2.306918e-02 1.300947e+00 1.247974e+00 -1.922209e+00 < Atom momenta: 6 H 1.508537e-02 1.508262e-02 2.345220e-02 1.256969e+00 1.256740e+00 1.954124e+00 < Atom momenta: 7 H 1.611280e-02 -2.877531e-02 7.284897e-05 1.342578e+00 -2.397665e+00 6.070045e-03 > Atom momenta: 0 C -4.907415e-02 2.309180e-03 -1.780086e-03 -4.089039e+00 1.924094e-01 -1.483233e-01 > Atom momenta: 1 C 4.979343e-02 -3.453566e-03 5.845255e-05 4.148972e+00 -2.877638e-01 4.870482e-03 > Atom momenta: 2 H -1.615816e-02 2.977934e-02 1.736271e-04 -1.346358e+00 2.481324e+00 1.446725e-02 > Atom momenta: 3 H -1.498294e-02 -1.435625e-02 -2.206253e-02 -1.248433e+00 -1.196215e+00 -1.838331e+00 > Atom momenta: 4 H -1.589482e-02 -1.533581e-02 2.340981e-02 -1.324415e+00 -1.277836e+00 1.950591e+00 > Atom momenta: 5 H 1.539225e-02 1.472398e-02 -2.305408e-02 1.282539e+00 1.226857e+00 -1.920951e+00 > Atom momenta: 6 H 1.497583e-02 1.487599e-02 2.330968e-02 1.247842e+00 1.239522e+00 1.942248e+00 > Atom momenta: 7 H 1.594855e-02 -2.854287e-02 -5.487491e-05 1.328892e+00 -2.378297e+00 -4.572380e-03 < Energy of MO: 0 occ -1.388260e+00 -3.777679e+01 < Energy of MO: 1 occ -9.514320e-01 -2.588999e+01 < Energy of MO: 2 occ -6.899050e-01 -1.877342e+01 < Energy of MO: 3 occ -6.829603e-01 -1.858444e+01 < Energy of MO: 4 occ -5.645104e-01 -1.536123e+01 < Energy of MO: 5 occ -4.971012e-01 -1.352692e+01 < Energy of MO: 6 occ -4.887407e-01 -1.329942e+01 < Energy of MO: 7 unocc 1.390462e-01 3.783670e+00 < Energy of MO: 8 unocc 1.638356e-01 4.458229e+00 < Energy of MO: 9 unocc 2.504497e-01 6.815137e+00 < Energy of MO: 10 unocc 2.556207e-01 6.955850e+00 < Energy of MO: 11 unocc 2.608605e-01 7.098432e+00 < Energy of MO: 12 unocc 2.628710e-01 7.153141e+00 < Energy of MO: 13 unocc 3.416200e-01 9.296027e+00 > Energy of MO: 0 occ -1.388260e+00 -3.777677e+01 > Energy of MO: 1 occ -9.514254e-01 -2.588981e+01 > Energy of MO: 2 occ -6.899073e-01 -1.877348e+01 > Energy of MO: 3 occ -6.829601e-01 -1.858444e+01 > Energy of MO: 4 occ -5.645077e-01 -1.536116e+01 > Energy of MO: 5 occ -4.970990e-01 -1.352686e+01 > Energy of MO: 6 occ -4.887409e-01 -1.329942e+01 > Energy of MO: 7 unocc 1.390445e-01 3.783623e+00 > Energy of MO: 8 unocc 1.638329e-01 4.458157e+00 > Energy of MO: 9 unocc 2.504293e-01 6.814583e+00 > Energy of MO: 10 unocc 2.556355e-01 6.956252e+00 > Energy of MO: 11 unocc 2.608665e-01 7.098596e+00 > Energy of MO: 12 unocc 2.628651e-01 7.152981e+00 > Energy of MO: 13 unocc 3.416187e-01 9.295993e+00 < Electronic energy(SCF): -5.367537e+00 -1.460593e+02 > Electronic energy(SCF): -5.367552e+00 -1.460597e+02 < Core repulsion energy: 2.665645e+01 7.253647e+02 > Core repulsion energy: 2.665641e+01 7.253636e+02 < Total Dipole moment(SCF): 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 > Total Dipole moment(SCF): 1.292565e-01 -2.684029e-02 -9.057342e-03 1.323242e-01 3.285374e-01 -6.822123e-02 -2.302147e-02 3.363345e-01 < Electronic Dipole moment(SCF): 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 > Electronic Dipole moment(SCF): 1.570776e-01 -1.563139e-02 4.804350e-03 1.579266e-01 3.992516e-01 -3.973104e-02 1.221144e-02 4.014094e-01 < Core Dipole moment: -2.768797e-02 -1.107356e-02 -1.402628e-02 3.295427e-02 -7.037582e-02 -2.814618e-02 -3.565125e-02 8.376142e-02 > Core Dipole moment: -2.782113e-02 -1.120890e-02 -1.386169e-02 3.304241e-02 -7.071426e-02 -2.849019e-02 -3.523291e-02 8.398545e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.104304e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.212127e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.307028e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.200856e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.466790e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.558508e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.578552e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.204697e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.103601e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.212719e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.307336e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.201600e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.464276e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.558683e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.579518e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 2.204907e-02 < Excitation energies: 1 4.267948e-01 1.161377e+01 9.851712e-01 (6 -> 7) < Excitation energies: 2 4.346335e-01 1.182707e+01 9.850069e-01 (5 -> 7) < Excitation energies: 3 4.492764e-01 1.222553e+01 9.815557e-01 (6 -> 8) < Excitation energies: 4 4.559063e-01 1.240594e+01 9.781682e-01 (5 -> 8) < Excitation energies: 5 4.979024e-01 1.354872e+01 9.919694e-01 (4 -> 7) < Excitation energies: 6 5.083385e-01 1.383271e+01 9.553376e-01 (4 -> 8) < Excitation energies: 7 5.158955e-01 1.403834e+01 6.834998e-01 (6 -> 12) < Excitation energies: 8 5.198959e-01 1.414720e+01 -7.048546e-01 (6 -> 11) < Excitation energies: 9 5.341821e-01 1.453595e+01 -6.390271e-01 (6 -> 9) < Excitation energies: 10 5.365096e-01 1.459929e+01 6.655088e-01 (6 -> 12) < Excitation energies: 11 5.389510e-01 1.466572e+01 -6.353944e-01 (6 -> 10) < Excitation energies: 12 5.459384e-01 1.485586e+01 6.364101e-01 (6 -> 11) < Excitation energies: 13 5.722754e-01 1.557253e+01 6.522356e-01 (5 -> 11) < Excitation energies: 14 5.743486e-01 1.562894e+01 8.646953e-01 (4 -> 9) < Excitation energies: 15 5.783564e-01 1.573801e+01 8.787439e-01 (4 -> 10) < Excitation energies: 16 5.843360e-01 1.590072e+01 -6.581709e-01 (4 -> 11) < Excitation energies: 17 5.848342e-01 1.591428e+01 6.733211e-01 (4 -> 12) < Excitation energies: 18 6.006240e-01 1.634394e+01 7.906372e-01 (6 -> 13) < Excitation energies: 19 6.048903e-01 1.646004e+01 6.450263e-01 (5 -> 12) < Excitation energies: 20 6.141303e-01 1.671147e+01 7.692918e-01 (5 -> 13) < Excitation energies: 21 6.185167e-01 1.683083e+01 9.855109e-01 (3 -> 7) < Excitation energies: 22 6.253679e-01 1.701726e+01 9.843477e-01 (2 -> 7) < Excitation energies: 23 6.520357e-01 1.774294e+01 9.472539e-01 (3 -> 8) < Excitation energies: 24 6.580343e-01 1.790617e+01 9.451257e-01 (2 -> 8) < Excitation energies: 25 7.056114e-01 1.920082e+01 6.926559e-01 (4 -> 13) < Excitation energies: 26 7.227109e-01 1.966612e+01 -6.717381e-01 (2 -> 9) < Excitation energies: 27 7.266506e-01 1.977333e+01 -6.964205e-01 (3 -> 11) < Excitation energies: 28 7.356018e-01 2.001690e+01 5.916996e-01 (3 -> 9) < Excitation energies: 29 7.363964e-01 2.003853e+01 7.414991e-01 (3 -> 12) < Excitation energies: 30 7.373811e-01 2.006532e+01 5.997760e-01 (2 -> 12) < Excitation energies: 31 7.388228e-01 2.010455e+01 6.687605e-01 (3 -> 11) < Excitation energies: 32 7.833194e-01 2.131538e+01 6.344181e-01 (2 -> 11) < Excitation energies: 33 7.856034e-01 2.137753e+01 9.813372e-01 (3 -> 13) < Excitation energies: 34 7.942977e-01 2.161411e+01 9.436305e-01 (2 -> 13) < Excitation energies: 35 8.232499e-01 2.240195e+01 5.778244e-01 (4 -> 13) < Excitation energies: 36 9.064175e-01 2.466507e+01 9.118480e-01 (1 -> 7) < Excitation energies: 37 9.597132e-01 2.611533e+01 8.880868e-01 (1 -> 8) < Excitation energies: 38 1.001566e+00 2.725422e+01 9.951632e-01 (1 -> 9) < Excitation energies: 39 1.006726e+00 2.739462e+01 9.949137e-01 (1 -> 10) < Excitation energies: 40 1.012414e+00 2.754940e+01 9.882409e-01 (1 -> 11) < Excitation energies: 41 1.014685e+00 2.761119e+01 9.876014e-01 (1 -> 12) < Excitation energies: 42 1.086518e+00 2.956589e+01 9.741672e-01 (1 -> 13) < Excitation energies: 43 1.349333e+00 3.671751e+01 9.743649e-01 (0 -> 7) < Excitation energies: 44 1.355244e+00 3.687836e+01 9.930804e-01 (0 -> 8) < Excitation energies: 45 1.434022e+00 3.902205e+01 9.074789e-01 (0 -> 9) < Excitation energies: 46 1.441692e+00 3.923076e+01 8.955464e-01 (0 -> 10) < Excitation energies: 47 1.444532e+00 3.930803e+01 8.822367e-01 (0 -> 12) < Excitation energies: 48 1.448864e+00 3.942592e+01 8.966898e-01 (0 -> 11) < Excitation energies: 49 1.549840e+00 4.217363e+01 9.839500e-01 (0 -> 13) > Excitation energies: 1 4.267951e-01 1.161378e+01 9.851712e-01 (6 -> 7) > Excitation energies: 2 4.346292e-01 1.182696e+01 9.850074e-01 (5 -> 7) > Excitation energies: 3 4.492750e-01 1.222549e+01 9.815598e-01 (6 -> 8) > Excitation energies: 4 4.559019e-01 1.240582e+01 9.781696e-01 (5 -> 8) > Excitation energies: 5 4.978966e-01 1.354856e+01 9.919493e-01 (4 -> 7) > Excitation energies: 6 5.083340e-01 1.383258e+01 9.553199e-01 (4 -> 8) > Excitation energies: 7 5.158845e-01 1.403804e+01 6.831916e-01 (6 -> 12) > Excitation energies: 8 5.199035e-01 1.414741e+01 -7.045712e-01 (6 -> 11) > Excitation energies: 9 5.341732e-01 1.453571e+01 -6.402648e-01 (6 -> 9) > Excitation energies: 10 5.365045e-01 1.459915e+01 6.664213e-01 (6 -> 12) > Excitation energies: 11 5.389541e-01 1.466580e+01 -6.363872e-01 (6 -> 10) > Excitation energies: 12 5.459421e-01 1.485596e+01 6.370981e-01 (6 -> 11) > Excitation energies: 13 5.722727e-01 1.557246e+01 6.530081e-01 (5 -> 11) > Excitation energies: 14 5.743324e-01 1.562851e+01 8.645059e-01 (4 -> 9) > Excitation energies: 15 5.783655e-01 1.573825e+01 8.788529e-01 (4 -> 10) > Excitation energies: 16 5.843371e-01 1.590075e+01 -6.518622e-01 (4 -> 11) > Excitation energies: 17 5.848221e-01 1.591395e+01 6.665828e-01 (4 -> 12) > Excitation energies: 18 6.006216e-01 1.634388e+01 7.906460e-01 (6 -> 13) > Excitation energies: 19 6.048904e-01 1.646004e+01 6.457851e-01 (5 -> 12) > Excitation energies: 20 6.141280e-01 1.671141e+01 7.692835e-01 (5 -> 13) > Excitation energies: 21 6.185164e-01 1.683082e+01 9.855034e-01 (3 -> 7) > Excitation energies: 22 6.253688e-01 1.701729e+01 9.843446e-01 (2 -> 7) > Excitation energies: 23 6.520326e-01 1.774285e+01 9.472520e-01 (3 -> 8) > Excitation energies: 24 6.580335e-01 1.790615e+01 9.451336e-01 (2 -> 8) > Excitation energies: 25 7.056079e-01 1.920072e+01 6.926481e-01 (4 -> 13) > Excitation energies: 26 7.227054e-01 1.966597e+01 -6.728158e-01 (2 -> 9) > Excitation energies: 27 7.266541e-01 1.977342e+01 -6.965760e-01 (3 -> 11) > Excitation energies: 28 7.355927e-01 2.001666e+01 5.928776e-01 (3 -> 9) > Excitation energies: 29 7.363925e-01 2.003842e+01 7.417536e-01 (3 -> 12) > Excitation energies: 30 7.373877e-01 2.006550e+01 5.996264e-01 (2 -> 12) > Excitation energies: 31 7.388296e-01 2.010474e+01 6.687438e-01 (3 -> 11) > Excitation energies: 32 7.833201e-01 2.131540e+01 6.356056e-01 (2 -> 11) > Excitation energies: 33 7.855996e-01 2.137742e+01 9.818873e-01 (3 -> 13) > Excitation energies: 34 7.942992e-01 2.161415e+01 9.435973e-01 (2 -> 13) > Excitation energies: 35 8.232469e-01 2.240187e+01 5.777988e-01 (4 -> 13) > Excitation energies: 36 9.064118e-01 2.466492e+01 9.118285e-01 (1 -> 7) > Excitation energies: 37 9.597051e-01 2.611511e+01 8.880673e-01 (1 -> 8) > Excitation energies: 38 1.001539e+00 2.725348e+01 9.951680e-01 (1 -> 9) > Excitation energies: 39 1.006734e+00 2.739483e+01 9.949109e-01 (1 -> 10) > Excitation energies: 40 1.012410e+00 2.754930e+01 9.882484e-01 (1 -> 11) > Excitation energies: 41 1.014675e+00 2.761095e+01 9.876023e-01 (1 -> 12) > Excitation energies: 42 1.086510e+00 2.956566e+01 9.741663e-01 (1 -> 13) > Excitation energies: 43 1.349328e+00 3.671739e+01 9.742803e-01 (0 -> 7) > Excitation energies: 44 1.355242e+00 3.687830e+01 9.929893e-01 (0 -> 8) > Excitation energies: 45 1.434009e+00 3.902169e+01 9.080305e-01 (0 -> 9) > Excitation energies: 46 1.441699e+00 3.923094e+01 8.961366e-01 (0 -> 10) > Excitation energies: 47 1.444532e+00 3.930804e+01 8.850551e-01 (0 -> 12) > Excitation energies: 48 1.448862e+00 3.942585e+01 8.994360e-01 (0 -> 11) > Excitation energies: 49 1.549839e+00 4.217360e+01 9.839494e-01 (0 -> 13) < Total dipole moment: 0 1.297316e-01 -2.682998e-02 -9.123509e-03 1.327907e-01 3.297449e-01 -6.819502e-02 -2.318965e-02 3.375204e-01 < Total dipole moment: 1 2.280081e-01 -1.869562e-02 2.634025e-03 2.287885e-01 5.795390e-01 -4.751955e-02 6.695024e-03 5.815224e-01 < Total dipole moment: 2 1.426229e-01 -2.954478e-02 -8.988266e-03 1.459280e-01 3.625114e-01 -7.509534e-02 -2.284590e-02 3.709121e-01 < Total dipole moment: 3 2.572382e-01 -1.918213e-02 7.866942e-04 2.579536e-01 6.538345e-01 -4.875613e-02 1.999578e-03 6.556529e-01 < Total dipole moment: 4 1.753477e-01 -2.957614e-02 -1.067027e-02 1.781444e-01 4.456895e-01 -7.517507e-02 -2.712112e-02 4.527979e-01 < Total dipole moment: 5 2.007418e-01 -4.243715e-02 -1.899902e-02 2.060562e-01 5.102348e-01 -1.078645e-01 -4.829071e-02 5.237426e-01 < Total dipole moment: 6 2.203872e-01 -4.062734e-02 -1.926972e-02 2.249276e-01 5.601685e-01 -1.032644e-01 -4.897874e-02 5.717090e-01 < Total dipole moment: 7 -1.666443e-01 -2.147947e-02 -1.227850e-04 1.680229e-01 -4.235676e-01 -5.459537e-02 -3.120883e-04 4.270717e-01 < Total dipole moment: 8 5.354425e-01 -1.339252e-02 6.112678e-03 5.356448e-01 1.360959e+00 -3.404040e-02 1.553688e-02 1.361474e+00 < Total dipole moment: 9 -1.087574e-01 -2.222485e-02 -1.666969e-03 1.110176e-01 -2.764339e-01 -5.648994e-02 -4.237012e-03 2.821786e-01 < Total dipole moment: 10 -2.711358e-02 -3.362534e-04 8.667083e-05 2.711580e-02 -6.891586e-02 -8.546712e-04 2.202953e-04 6.892151e-02 < Total dipole moment: 11 4.784165e-01 -5.226167e-03 -7.222058e-05 4.784451e-01 1.216014e+00 -1.328359e-02 -1.835664e-04 1.216086e+00 < Total dipole moment: 12 4.562458e-01 -1.758746e-02 1.840182e-03 4.565884e-01 1.159661e+00 -4.470288e-02 4.677277e-03 1.160532e+00 < Total dipole moment: 13 2.759052e-01 -5.265972e-02 1.933443e-03 2.808922e-01 7.012811e-01 -1.338477e-01 4.914324e-03 7.139570e-01 < Total dipole moment: 14 -1.677906e-01 -1.125563e-01 -2.871856e-02 2.040768e-01 -4.264813e-01 -2.860895e-01 -7.299532e-02 5.187117e-01 < Total dipole moment: 15 6.889809e-01 5.735393e-02 -2.526637e-02 6.918255e-01 1.751215e+00 1.457792e-01 -6.422072e-02 1.758445e+00 < Total dipole moment: 16 2.652493e-01 -3.457113e-02 5.792600e-03 2.675555e-01 6.741967e-01 -8.787106e-02 1.472332e-02 6.800583e-01 < Total dipole moment: 17 1.598556e-01 -2.866139e-03 4.421340e-03 1.599424e-01 4.063125e-01 -7.285000e-03 1.123793e-02 4.065331e-01 < Total dipole moment: 18 3.412726e-01 -1.168250e-02 -3.897385e-03 3.414947e-01 8.674286e-01 -2.969395e-02 -9.906167e-03 8.679932e-01 < Total dipole moment: 19 -4.376802e-03 1.671192e-02 4.963717e-03 1.797451e-02 -1.112472e-02 4.247746e-02 1.261651e-02 4.568666e-02 < Total dipole moment: 20 3.539284e-01 -3.962153e-02 1.899517e-03 3.561444e-01 8.995965e-01 -1.007079e-01 4.828092e-03 9.052289e-01 < Total dipole moment: 21 -1.301533e-02 -5.530989e-02 -4.621829e-03 5.700828e-02 -3.308168e-02 -1.405837e-01 -1.174752e-02 1.449006e-01 < Total dipole moment: 22 4.015807e-02 -8.087311e-03 -2.439646e-02 4.767874e-02 1.020716e-01 -2.055590e-02 -6.200964e-02 1.211873e-01 < Total dipole moment: 23 4.892800e-02 -5.251748e-02 -5.567915e-03 7.199331e-02 1.243626e-01 -1.334862e-01 -1.415223e-02 1.829888e-01 < Total dipole moment: 24 9.476020e-02 -1.120954e-02 -2.383960e-02 9.835383e-02 2.408565e-01 -2.849182e-02 -6.059424e-02 2.499906e-01 < Total dipole moment: 25 1.166618e-01 -3.354720e-02 -1.422806e-02 1.222204e-01 2.965248e-01 -8.526849e-02 -3.616412e-02 3.106534e-01 < Total dipole moment: 26 -2.894704e-01 -3.760061e-02 -1.785949e-02 2.924481e-01 -7.357605e-01 -9.557124e-02 -4.539432e-02 7.433291e-01 < Total dipole moment: 27 2.652590e-01 -4.085033e-02 -5.740630e-03 2.684474e-01 6.742212e-01 -1.038312e-01 -1.459123e-02 6.823254e-01 < Total dipole moment: 28 -1.519060e-01 -5.261690e-02 -1.225228e-02 1.612268e-01 -3.861065e-01 -1.337388e-01 -3.114219e-02 4.097977e-01 < Total dipole moment: 29 -1.947521e-01 -3.636329e-04 -6.986364e-04 1.947537e-01 -4.950106e-01 -9.242629e-04 -1.775757e-03 4.950146e-01 < Total dipole moment: 30 1.608419e-01 2.596262e-02 -5.879672e-03 1.630299e-01 4.088195e-01 6.599042e-02 -1.494464e-02 4.143808e-01 < Total dipole moment: 31 3.954477e-01 -8.883000e-03 -8.583815e-03 3.956406e-01 1.005128e+00 -2.257834e-02 -2.181789e-02 1.005618e+00 < Total dipole moment: 32 2.111825e-01 -3.741315e-02 -7.475113e-03 2.146012e-01 5.367725e-01 -9.509476e-02 -1.899985e-02 5.454619e-01 < Total dipole moment: 33 1.182008e-01 -4.527661e-02 7.891155e-04 1.265781e-01 3.004365e-01 -1.150817e-01 2.005732e-03 3.217296e-01 < Total dipole moment: 34 1.783495e-01 -2.341068e-03 -1.724441e-02 1.791965e-01 4.533193e-01 -5.950402e-03 -4.383092e-02 4.554722e-01 < Total dipole moment: 35 9.899737e-02 -1.501981e-02 -1.175083e-02 1.008174e-01 2.516263e-01 -3.817655e-02 -2.986763e-02 2.562524e-01 < Total dipole moment: 36 1.389052e-01 -3.906629e-02 -1.349901e-02 1.449243e-01 3.530619e-01 -9.929662e-02 -3.431107e-02 3.683609e-01 < Total dipole moment: 37 1.463454e-01 -3.540203e-02 -1.525803e-02 1.513376e-01 3.719729e-01 -8.998301e-02 -3.878205e-02 3.846619e-01 < Total dipole moment: 38 -4.486135e-01 -1.424247e-01 -3.520287e-02 4.719937e-01 -1.140262e+00 -3.620074e-01 -8.947680e-02 1.199689e+00 < Total dipole moment: 39 7.292673e-01 8.007125e-02 -2.990912e-02 7.342593e-01 1.853613e+00 2.035209e-01 -7.602142e-02 1.866301e+00 < Total dipole moment: 40 4.966261e-01 -8.752928e-02 1.735789e-02 5.045792e-01 1.262298e+00 -2.224773e-01 4.411936e-02 1.282513e+00 < Total dipole moment: 41 -1.908571e-01 3.564443e-02 1.244480e-02 1.945555e-01 -4.851106e-01 9.059912e-02 3.163153e-02 4.945109e-01 < Total dipole moment: 42 2.557841e-01 -2.975677e-02 -9.140618e-03 2.576713e-01 6.501385e-01 -7.563419e-02 -2.323314e-02 6.549354e-01 < Total dipole moment: 43 7.598799e-02 -7.376093e-02 -3.092272e-02 1.103225e-01 1.931423e-01 -1.874816e-01 -7.859772e-02 2.804120e-01 < Total dipole moment: 44 1.091796e-01 -7.547333e-02 -3.285999e-02 1.367340e-01 2.775068e-01 -1.918341e-01 -8.352177e-02 3.475432e-01 < Total dipole moment: 45 -3.007815e-01 -1.395260e-01 -5.096467e-02 3.354615e-01 -7.645105e-01 -3.546399e-01 -1.295393e-01 8.526583e-01 < Total dipole moment: 46 4.535102e-01 7.190834e-03 -4.623638e-02 4.559178e-01 1.152708e+00 1.827728e-02 -1.175212e-01 1.158828e+00 < Total dipole moment: 47 -1.060862e-01 -2.238445e-02 -4.428941e-03 1.085125e-01 -2.696443e-01 -5.689562e-02 -1.125725e-02 2.758113e-01 < Total dipole moment: 48 3.176644e-01 -1.003871e-01 -9.661696e-05 3.331490e-01 8.074225e-01 -2.551585e-01 -2.455759e-04 8.467804e-01 < Total dipole moment: 49 2.034334e-01 -6.439936e-02 -2.564991e-02 2.149194e-01 5.170763e-01 -1.636869e-01 -6.519558e-02 5.462707e-01 > Total dipole moment: 0 1.292565e-01 -2.684029e-02 -9.057342e-03 1.323242e-01 3.285374e-01 -6.822123e-02 -2.302147e-02 3.363345e-01 > Total dipole moment: 1 2.273048e-01 -1.859874e-02 2.582008e-03 2.280791e-01 5.777514e-01 -4.727330e-02 6.562811e-03 5.797193e-01 > Total dipole moment: 2 1.417919e-01 -2.956863e-02 -8.928513e-03 1.451171e-01 3.603992e-01 -7.515596e-02 -2.269402e-02 3.688510e-01 > Total dipole moment: 3 2.574301e-01 -1.907570e-02 7.710825e-04 2.581370e-01 6.543222e-01 -4.848562e-02 1.959897e-03 6.561190e-01 > Total dipole moment: 4 1.754050e-01 -2.958456e-02 -1.057539e-02 1.781965e-01 4.458351e-01 -7.519647e-02 -2.687997e-02 4.529305e-01 > Total dipole moment: 5 1.998032e-01 -4.249696e-02 -1.889362e-02 2.051445e-01 5.078492e-01 -1.080165e-01 -4.802280e-02 5.214255e-01 > Total dipole moment: 6 2.203281e-01 -4.067663e-02 -1.914132e-02 2.248677e-01 5.600184e-01 -1.033897e-01 -4.865239e-02 5.715567e-01 > Total dipole moment: 7 -1.664017e-01 -2.214765e-02 -1.588752e-04 1.678692e-01 -4.229510e-01 -5.629372e-02 -4.038206e-04 4.266811e-01 > Total dipole moment: 8 5.341956e-01 -1.255425e-02 6.078301e-03 5.343777e-01 1.357790e+00 -3.190973e-02 1.544950e-02 1.358253e+00 > Total dipole moment: 9 -1.094843e-01 -2.274738e-02 -1.696127e-03 1.118353e-01 -2.782815e-01 -5.781809e-02 -4.311125e-03 2.842571e-01 > Total dipole moment: 10 -2.686478e-02 -6.625844e-04 3.418106e-05 2.687298e-02 -6.828348e-02 -1.684122e-03 8.687960e-05 6.830430e-02 > Total dipole moment: 11 4.786020e-01 -4.633375e-03 -1.114961e-04 4.786244e-01 1.216485e+00 -1.177687e-02 -2.833948e-04 1.216542e+00 > Total dipole moment: 12 4.555848e-01 -1.712833e-02 1.830944e-03 4.559104e-01 1.157981e+00 -4.353588e-02 4.653796e-03 1.158809e+00 > Total dipole moment: 13 2.745257e-01 -5.255205e-02 1.988516e-03 2.795175e-01 6.977748e-01 -1.335740e-01 5.054305e-03 7.104627e-01 > Total dipole moment: 14 -1.685077e-01 -1.126178e-01 -2.835350e-02 2.046498e-01 -4.283040e-01 -2.862461e-01 -7.206741e-02 5.201681e-01 > Total dipole moment: 15 6.886698e-01 5.733946e-02 -2.539821e-02 6.915193e-01 1.750424e+00 1.457424e-01 -6.455583e-02 1.757667e+00 > Total dipole moment: 16 2.581478e-01 -3.321746e-02 5.762525e-03 2.603400e-01 6.561464e-01 -8.443039e-02 1.464688e-02 6.617183e-01 > Total dipole moment: 17 1.665000e-01 -4.147490e-03 4.376275e-03 1.666091e-01 4.232008e-01 -1.054187e-02 1.112338e-02 4.234782e-01 > Total dipole moment: 18 3.411093e-01 -1.158695e-02 -3.934805e-03 3.413288e-01 8.670137e-01 -2.945110e-02 -1.000128e-02 8.675714e-01 > Total dipole moment: 19 -3.416041e-03 1.650058e-02 4.826395e-03 1.752805e-02 -8.682711e-03 4.194029e-02 1.226748e-02 4.455186e-02 > Total dipole moment: 20 3.531800e-01 -3.945643e-02 1.947209e-03 3.553825e-01 8.976943e-01 -1.002883e-01 4.949314e-03 9.032925e-01 > Total dipole moment: 21 -1.427072e-02 -5.542190e-02 -4.575979e-03 5.741237e-02 -3.627257e-02 -1.408684e-01 -1.163098e-02 1.459277e-01 > Total dipole moment: 22 3.908140e-02 -8.076928e-03 -2.422018e-02 4.668200e-02 9.933502e-02 -2.052951e-02 -6.156157e-02 1.186538e-01 > Total dipole moment: 23 4.854913e-02 -5.259880e-02 -5.496407e-03 7.179040e-02 1.233996e-01 -1.336928e-01 -1.397048e-02 1.824730e-01 > Total dipole moment: 24 9.449357e-02 -1.117219e-02 -2.364001e-02 9.804439e-02 2.401788e-01 -2.839689e-02 -6.008693e-02 2.492040e-01 > Total dipole moment: 25 1.161279e-01 -3.364968e-02 -1.416172e-02 1.217314e-01 2.951677e-01 -8.552898e-02 -3.599550e-02 3.094105e-01 > Total dipole moment: 26 -2.908901e-01 -3.811772e-02 -1.775087e-02 2.939134e-01 -7.393690e-01 -9.688560e-02 -4.511823e-02 7.470536e-01 > Total dipole moment: 27 2.636661e-01 -4.021647e-02 -5.574007e-03 2.667738e-01 6.701726e-01 -1.022201e-01 -1.416771e-02 6.780715e-01 > Total dipole moment: 28 -1.544286e-01 -5.310583e-02 -1.208289e-02 1.637511e-01 -3.925185e-01 -1.349816e-01 -3.071166e-02 4.162139e-01 > Total dipole moment: 29 -1.950229e-01 -1.075135e-03 -7.118969e-04 1.950272e-01 -4.956989e-01 -2.732721e-03 -1.809462e-03 4.957098e-01 > Total dipole moment: 30 1.629486e-01 2.619894e-02 -5.950894e-03 1.651486e-01 4.141742e-01 6.659108e-02 -1.512567e-02 4.197659e-01 > Total dipole moment: 31 3.950591e-01 -8.189859e-03 -8.577236e-03 3.952371e-01 1.004140e+00 -2.081655e-02 -2.180116e-02 1.004593e+00 > Total dipole moment: 32 2.098792e-01 -3.723485e-02 -7.346944e-03 2.132831e-01 5.334598e-01 -9.464158e-02 -1.867407e-02 5.421117e-01 > Total dipole moment: 33 1.173502e-01 -4.536606e-02 7.980053e-04 1.258164e-01 2.982744e-01 -1.153091e-01 2.028327e-03 3.197936e-01 > Total dipole moment: 34 1.777171e-01 -2.269848e-03 -1.710754e-02 1.785530e-01 4.517119e-01 -5.769379e-03 -4.348303e-02 4.538366e-01 > Total dipole moment: 35 9.903306e-02 -1.511381e-02 -1.169556e-02 1.008601e-01 2.517170e-01 -3.841548e-02 -2.972715e-02 2.563609e-01 > Total dipole moment: 36 1.381856e-01 -3.912403e-02 -1.333133e-02 1.442348e-01 3.512329e-01 -9.944339e-02 -3.388486e-02 3.666084e-01 > Total dipole moment: 37 1.464744e-01 -3.547721e-02 -1.508099e-02 1.514623e-01 3.723008e-01 -9.017409e-02 -3.833206e-02 3.849787e-01 > Total dipole moment: 38 -4.488471e-01 -1.426161e-01 -3.466510e-02 4.722337e-01 -1.140856e+00 -3.624939e-01 -8.810990e-02 1.200299e+00 > Total dipole moment: 39 7.290384e-01 7.997038e-02 -2.997614e-02 7.340237e-01 1.853031e+00 2.032645e-01 -7.619176e-02 1.865703e+00 > Total dipole moment: 40 4.926980e-01 -8.663235e-02 1.755519e-02 5.005644e-01 1.252314e+00 -2.201975e-01 4.462086e-02 1.272308e+00 > Total dipole moment: 41 -1.872731e-01 3.482576e-02 1.230663e-02 1.908809e-01 -4.760008e-01 8.851826e-02 3.128033e-02 4.851708e-01 > Total dipole moment: 42 2.556128e-01 -2.979947e-02 -9.012741e-03 2.575017e-01 6.497031e-01 -7.574271e-02 -2.290811e-02 6.545043e-01 > Total dipole moment: 43 7.446520e-02 -7.385107e-02 -3.072158e-02 1.092834e-01 1.892717e-01 -1.877107e-01 -7.808648e-02 2.777708e-01 > Total dipole moment: 44 1.085120e-01 -7.554436e-02 -3.261764e-02 1.361827e-01 2.758102e-01 -1.920146e-01 -8.290579e-02 3.461419e-01 > Total dipole moment: 45 -3.031001e-01 -1.399215e-01 -5.050765e-02 3.376369e-01 -7.704037e-01 -3.556450e-01 -1.283777e-01 8.581877e-01 > Total dipole moment: 46 4.536444e-01 7.268530e-03 -4.618167e-02 4.560469e-01 1.153049e+00 1.847476e-02 -1.173821e-01 1.159156e+00 > Total dipole moment: 47 -1.082925e-01 -2.225508e-02 -4.490240e-03 1.106468e-01 -2.752522e-01 -5.656679e-02 -1.141305e-02 2.812363e-01 > Total dipole moment: 48 3.176616e-01 -1.004281e-01 9.569739e-05 3.331587e-01 8.074154e-01 -2.552629e-01 2.432386e-04 8.468051e-01 > Total dipole moment: 49 2.023884e-01 -6.444862e-02 -2.549504e-02 2.139269e-01 5.144202e-01 -1.638121e-01 -6.480194e-02 5.437480e-01 < Electronic dipole moment: 0 1.574196e-01 -1.575642e-02 4.902767e-03 1.582821e-01 4.001207e-01 -4.004884e-02 1.246159e-02 4.023130e-01 < Electronic dipole moment: 1 2.556961e-01 -7.622066e-03 1.666030e-02 2.563516e-01 6.499148e-01 -1.937336e-02 4.234627e-02 6.515810e-01 < Electronic dipole moment: 2 1.703109e-01 -1.847122e-02 5.038010e-03 1.713837e-01 4.328873e-01 -4.694916e-02 1.280535e-02 4.356140e-01 < Electronic dipole moment: 3 2.849262e-01 -8.108576e-03 1.481297e-02 2.854262e-01 7.242103e-01 -2.060995e-02 3.765082e-02 7.254812e-01 < Electronic dipole moment: 4 2.030357e-01 -1.850258e-02 3.356010e-03 2.039046e-01 5.160653e-01 -4.702889e-02 8.530129e-03 5.182739e-01 < Electronic dipole moment: 5 2.284298e-01 -3.136360e-02 -4.972745e-03 2.306264e-01 5.806106e-01 -7.971832e-02 -1.263946e-02 5.861941e-01 < Electronic dipole moment: 6 2.480752e-01 -2.955378e-02 -5.243439e-03 2.498844e-01 6.305443e-01 -7.511823e-02 -1.332750e-02 6.351429e-01 < Electronic dipole moment: 7 -1.389563e-01 -1.040591e-02 1.390349e-02 1.400373e-01 -3.531917e-01 -2.644918e-02 3.533916e-02 3.559394e-01 < Electronic dipole moment: 8 5.631304e-01 -2.318964e-03 2.013895e-02 5.634952e-01 1.431335e+00 -5.894220e-03 5.118813e-02 1.432262e+00 < Electronic dipole moment: 9 -8.106948e-02 -1.115129e-02 1.235931e-02 8.276088e-02 -2.060581e-01 -2.834376e-02 3.141423e-02 2.103572e-01 < Electronic dipole moment: 10 5.743915e-04 1.073730e-02 1.411295e-02 1.774246e-02 1.459958e-03 2.729151e-02 3.587154e-02 4.509685e-02 < Electronic dipole moment: 11 5.061045e-01 5.847392e-03 1.395406e-02 5.063306e-01 1.286390e+00 1.486259e-02 3.546768e-02 1.286964e+00 < Electronic dipole moment: 12 4.839338e-01 -6.513904e-03 1.586646e-02 4.842376e-01 1.230037e+00 -1.655669e-02 4.032852e-02 1.230810e+00 < Electronic dipole moment: 13 3.035931e-01 -4.158616e-02 1.595972e-02 3.068435e-01 7.716569e-01 -1.057015e-01 4.056557e-02 7.799185e-01 < Electronic dipole moment: 14 -1.401026e-01 -1.014827e-01 -1.469229e-02 1.736184e-01 -3.561054e-01 -2.579433e-01 -3.734408e-02 4.412940e-01 < Electronic dipole moment: 15 7.166689e-01 6.842749e-02 -1.124009e-02 7.200159e-01 1.821591e+00 1.739254e-01 -2.856947e-02 1.830098e+00 < Electronic dipole moment: 16 2.929373e-01 -2.349757e-02 1.981888e-02 2.945457e-01 7.445725e-01 -5.972487e-02 5.037457e-02 7.486607e-01 < Electronic dipole moment: 17 1.875436e-01 8.207420e-03 1.844762e-02 1.886273e-01 4.766883e-01 2.086118e-02 4.688917e-02 4.794429e-01 < Electronic dipole moment: 18 3.689606e-01 -6.089373e-04 1.012889e-02 3.691001e-01 9.378044e-01 -1.547765e-03 2.574508e-02 9.381590e-01 < Electronic dipole moment: 19 2.331117e-02 2.778547e-02 1.898999e-02 4.093975e-02 5.925109e-02 7.062364e-02 4.826776e-02 1.040585e-01 < Electronic dipole moment: 20 3.816164e-01 -2.854798e-02 1.592579e-02 3.830140e-01 9.699723e-01 -7.256173e-02 4.047934e-02 9.735246e-01 < Electronic dipole moment: 21 1.467264e-02 -4.423633e-02 9.404448e-03 4.754559e-02 3.729414e-02 -1.124376e-01 2.390373e-02 1.208489e-01 < Electronic dipole moment: 22 6.784604e-02 2.986248e-03 -1.037019e-02 6.869893e-02 1.724475e-01 7.590286e-03 -2.635839e-02 1.746153e-01 < Electronic dipole moment: 23 7.661597e-02 -4.144393e-02 8.458362e-03 8.751657e-02 1.947384e-01 -1.053400e-01 2.149902e-02 2.224450e-01 < Electronic dipole moment: 24 1.224482e-01 -1.359828e-04 -9.813326e-03 1.228409e-01 3.112323e-01 -3.456338e-04 -2.494299e-02 3.122304e-01 < Electronic dipole moment: 25 1.443498e-01 -2.247364e-02 -2.017806e-04 1.460889e-01 3.669007e-01 -5.712231e-02 -5.128753e-04 3.713210e-01 < Electronic dipole moment: 26 -2.617824e-01 -2.652705e-02 -3.833218e-03 2.631510e-01 -6.653847e-01 -6.742506e-02 -9.743069e-03 6.688631e-01 < Electronic dipole moment: 27 2.929469e-01 -2.977677e-02 8.285646e-03 2.945729e-01 7.445970e-01 -7.568502e-02 2.106002e-02 7.487299e-01 < Electronic dipole moment: 28 -1.242180e-01 -4.154334e-02 1.773999e-03 1.309928e-01 -3.157307e-01 -1.055927e-01 4.509057e-03 3.329505e-01 < Electronic dipole moment: 29 -1.670641e-01 1.070993e-02 1.332764e-02 1.679368e-01 -4.246348e-01 2.722192e-02 3.387549e-02 4.268527e-01 < Electronic dipole moment: 30 1.885299e-01 3.703618e-02 8.146604e-03 1.923059e-01 4.791953e-01 9.413660e-02 2.070661e-02 4.887930e-01 < Electronic dipole moment: 31 4.231357e-01 2.190558e-03 5.442462e-03 4.231764e-01 1.075504e+00 5.567845e-03 1.383336e-02 1.075607e+00 < Electronic dipole moment: 32 2.388705e-01 -2.633959e-02 6.551164e-03 2.404076e-01 6.071483e-01 -6.694857e-02 1.665140e-02 6.110552e-01 < Electronic dipole moment: 33 1.458888e-01 -3.420305e-02 1.481539e-02 1.505752e-01 3.708124e-01 -8.693551e-02 3.765698e-02 3.827240e-01 < Electronic dipole moment: 34 2.060375e-01 8.732491e-03 -3.218129e-03 2.062476e-01 5.236951e-01 2.219578e-02 -8.179670e-03 5.242291e-01 < Electronic dipole moment: 35 1.266853e-01 -3.946250e-03 2.275450e-03 1.267672e-01 3.220021e-01 -1.003037e-02 5.783617e-03 3.222102e-01 < Electronic dipole moment: 36 1.665932e-01 -2.799273e-02 5.272645e-04 1.689295e-01 4.234377e-01 -7.115044e-02 1.340173e-03 4.293759e-01 < Electronic dipole moment: 37 1.740333e-01 -2.432848e-02 -1.231753e-03 1.757299e-01 4.423487e-01 -6.183683e-02 -3.130805e-03 4.466609e-01 < Electronic dipole moment: 38 -4.209255e-01 -1.313511e-01 -2.117660e-02 4.414519e-01 -1.069886e+00 -3.338613e-01 -5.382555e-02 1.122059e+00 < Electronic dipole moment: 39 7.569553e-01 9.114481e-02 -1.588285e-02 7.625883e-01 1.923989e+00 2.316670e-01 -4.037018e-02 1.938307e+00 < Electronic dipole moment: 40 5.243141e-01 -7.645572e-02 3.138416e-02 5.307878e-01 1.332674e+00 -1.943311e-01 7.977060e-02 1.349128e+00 < Electronic dipole moment: 41 -1.631692e-01 4.671799e-02 2.647107e-02 1.717774e-01 -4.147348e-01 1.187453e-01 6.728277e-02 4.366146e-01 < Electronic dipole moment: 42 2.834721e-01 -1.868321e-02 4.885658e-03 2.841291e-01 7.205143e-01 -4.748801e-02 1.241811e-02 7.221843e-01 < Electronic dipole moment: 43 1.036760e-01 -6.268737e-02 -1.689644e-02 1.223270e-01 2.635181e-01 -1.593354e-01 -4.294648e-02 3.109244e-01 < Electronic dipole moment: 44 1.368675e-01 -6.439978e-02 -1.883371e-02 1.524295e-01 3.478827e-01 -1.636879e-01 -4.787053e-02 3.874373e-01 < Electronic dipole moment: 45 -2.730935e-01 -1.284525e-01 -3.693840e-02 3.040470e-01 -6.941347e-01 -3.264937e-01 -9.388806e-02 7.728105e-01 < Electronic dipole moment: 46 4.811982e-01 1.826439e-02 -3.221010e-02 4.826207e-01 1.223084e+00 4.642346e-02 -8.186993e-02 1.226700e+00 < Electronic dipole moment: 47 -7.839824e-02 -1.131090e-02 9.597335e-03 7.978928e-02 -1.992685e-01 -2.874943e-02 2.439400e-02 2.028042e-01 < Electronic dipole moment: 48 3.453524e-01 -8.931352e-02 1.392966e-02 3.569863e-01 8.777983e-01 -2.270124e-01 3.540567e-02 9.073688e-01 < Electronic dipole moment: 49 2.311214e-01 -5.332580e-02 -1.162363e-02 2.374781e-01 5.874521e-01 -1.355407e-01 -2.954434e-02 6.036092e-01 > Electronic dipole moment: 0 1.570776e-01 -1.563139e-02 4.804350e-03 1.579266e-01 3.992516e-01 -3.973104e-02 1.221144e-02 4.014094e-01 > Electronic dipole moment: 1 2.551260e-01 -7.389840e-03 1.644370e-02 2.557621e-01 6.484656e-01 -1.878310e-02 4.179572e-02 6.500826e-01 > Electronic dipole moment: 2 1.696131e-01 -1.835972e-02 4.933178e-03 1.706751e-01 4.311135e-01 -4.666577e-02 1.253889e-02 4.338130e-01 > Electronic dipole moment: 3 2.852512e-01 -7.866803e-03 1.463277e-02 2.857346e-01 7.250364e-01 -1.999542e-02 3.719281e-02 7.262651e-01 > Electronic dipole moment: 4 2.032261e-01 -1.837566e-02 3.286301e-03 2.040817e-01 5.165494e-01 -4.670628e-02 8.352947e-03 5.187239e-01 > Electronic dipole moment: 5 2.276243e-01 -3.128806e-02 -5.031928e-03 2.298197e-01 5.785634e-01 -7.952633e-02 -1.278989e-02 5.841435e-01 > Electronic dipole moment: 6 2.481493e-01 -2.946773e-02 -5.279626e-03 2.499485e-01 6.307326e-01 -7.489952e-02 -1.341947e-02 6.353060e-01 > Electronic dipole moment: 7 -1.385806e-01 -1.093875e-02 1.370282e-02 1.396854e-01 -3.522368e-01 -2.780352e-02 3.482909e-02 3.550449e-01 > Electronic dipole moment: 8 5.620167e-01 -1.345351e-03 1.993999e-02 5.623720e-01 1.428504e+00 -3.419542e-03 5.068242e-02 1.429407e+00 > Electronic dipole moment: 9 -8.166321e-02 -1.153848e-02 1.216556e-02 8.336677e-02 -2.075672e-01 -2.932790e-02 3.092179e-02 2.118972e-01 > Electronic dipole moment: 10 9.563423e-04 1.054632e-02 1.389587e-02 1.747097e-02 2.430780e-03 2.680607e-02 3.531979e-02 4.440678e-02 > Electronic dipole moment: 11 5.064231e-01 6.575527e-03 1.375020e-02 5.066524e-01 1.287199e+00 1.671333e-02 3.494952e-02 1.287782e+00 > Electronic dipole moment: 12 4.834059e-01 -5.919427e-03 1.569264e-02 4.836968e-01 1.228696e+00 -1.504569e-02 3.988671e-02 1.229435e+00 > Electronic dipole moment: 13 3.023468e-01 -4.134315e-02 1.585021e-02 3.055717e-01 7.684891e-01 -1.050838e-01 4.028722e-02 7.766860e-01 > Electronic dipole moment: 14 -1.406866e-01 -1.014089e-01 -1.449180e-02 1.740302e-01 -3.575898e-01 -2.577559e-01 -3.683450e-02 4.423407e-01 > Electronic dipole moment: 15 7.164909e-01 6.854836e-02 -1.153652e-02 7.198550e-01 1.821139e+00 1.742326e-01 -2.932292e-02 1.829689e+00 > Electronic dipole moment: 16 2.859689e-01 -2.200856e-02 1.962422e-02 2.874851e-01 7.268606e-01 -5.594019e-02 4.987979e-02 7.307145e-01 > Electronic dipole moment: 17 1.943211e-01 7.061412e-03 1.823797e-02 1.953028e-01 4.939151e-01 1.794832e-02 4.635629e-02 4.964103e-01 > Electronic dipole moment: 18 3.689305e-01 -3.780484e-04 9.926887e-03 3.690642e-01 9.377279e-01 -9.609034e-04 2.523163e-02 9.380678e-01 > Electronic dipole moment: 19 2.440509e-02 2.770948e-02 1.868809e-02 4.138439e-02 6.203155e-02 7.043048e-02 4.750039e-02 1.051887e-01 > Electronic dipole moment: 20 3.810012e-01 -2.824752e-02 1.580890e-02 3.823738e-01 9.684086e-01 -7.179806e-02 4.018223e-02 9.718975e-01 > Electronic dipole moment: 21 1.355040e-02 -4.421300e-02 9.285713e-03 4.716595e-02 3.444169e-02 -1.123783e-01 2.360193e-02 1.198839e-01 > Electronic dipole moment: 22 6.690252e-02 3.131974e-03 -1.035849e-02 6.777208e-02 1.700493e-01 7.960685e-03 -2.632866e-02 1.722595e-01 > Electronic dipole moment: 23 7.637025e-02 -4.138990e-02 8.365285e-03 8.726693e-02 1.941139e-01 -1.052026e-01 2.126244e-02 2.218105e-01 > Electronic dipole moment: 24 1.223147e-01 3.670954e-05 -9.778320e-03 1.227049e-01 3.108930e-01 9.330636e-05 -2.485401e-02 3.118849e-01 > Electronic dipole moment: 25 1.439490e-01 -2.244078e-02 -3.000264e-04 1.456880e-01 3.658819e-01 -5.703879e-02 -7.625913e-04 3.703020e-01 > Electronic dipole moment: 26 -2.630690e-01 -2.690882e-02 -3.889181e-03 2.644702e-01 -6.686548e-01 -6.839541e-02 -9.885314e-03 6.722164e-01 > Electronic dipole moment: 27 2.914873e-01 -2.900756e-02 8.287685e-03 2.930443e-01 7.408868e-01 -7.372989e-02 2.106520e-02 7.448444e-01 > Electronic dipole moment: 28 -1.266075e-01 -4.189693e-02 1.778797e-03 1.333716e-01 -3.218042e-01 -1.064914e-01 4.521251e-03 3.389968e-01 > Electronic dipole moment: 29 -1.672018e-01 1.013377e-02 1.314979e-02 1.680240e-01 -4.249847e-01 2.575747e-02 3.342345e-02 4.270744e-01 > Electronic dipole moment: 30 1.907698e-01 3.740784e-02 7.910797e-03 1.945637e-01 4.848885e-01 9.508128e-02 2.010725e-02 4.945317e-01 > Electronic dipole moment: 31 4.228803e-01 3.019043e-03 5.284455e-03 4.229240e-01 1.074855e+00 7.673643e-03 1.343175e-02 1.074966e+00 > Electronic dipole moment: 32 2.377003e-01 -2.602595e-02 6.514748e-03 2.392096e-01 6.041741e-01 -6.615139e-02 1.655884e-02 6.080103e-01 > Electronic dipole moment: 33 1.451713e-01 -3.415716e-02 1.465970e-02 1.498543e-01 3.689887e-01 -8.681886e-02 3.726124e-02 3.808918e-01 > Electronic dipole moment: 34 2.055382e-01 8.939054e-03 -3.245844e-03 2.057581e-01 5.224261e-01 2.272081e-02 -8.250115e-03 5.229851e-01 > Electronic dipole moment: 35 1.268542e-01 -3.904907e-03 2.166133e-03 1.269328e-01 3.224312e-01 -9.925285e-03 5.505763e-03 3.226310e-01 > Electronic dipole moment: 36 1.660068e-01 -2.791513e-02 5.303626e-04 1.683383e-01 4.219472e-01 -7.095320e-02 1.348048e-03 4.278733e-01 > Electronic dipole moment: 37 1.742955e-01 -2.426831e-02 -1.219298e-03 1.759811e-01 4.430151e-01 -6.168389e-02 -3.099148e-03 4.472996e-01 > Electronic dipole moment: 38 -4.210259e-01 -1.314072e-01 -2.080340e-02 4.415467e-01 -1.070141e+00 -3.340037e-01 -5.287699e-02 1.122300e+00 > Electronic dipole moment: 39 7.568595e-01 9.117928e-02 -1.611445e-02 7.625023e-01 1.923745e+00 2.317547e-01 -4.095885e-02 1.938088e+00 > Electronic dipole moment: 40 5.205191e-01 -7.542345e-02 3.141688e-02 5.268927e-01 1.323028e+00 -1.917073e-01 7.985377e-02 1.339228e+00 > Electronic dipole moment: 41 -1.594520e-01 4.603466e-02 2.616832e-02 1.680146e-01 -4.052866e-01 1.170085e-01 6.651324e-02 4.270506e-01 > Electronic dipole moment: 42 2.834339e-01 -1.859057e-02 4.848951e-03 2.840844e-01 7.204174e-01 -4.725252e-02 1.232481e-02 7.220705e-01 > Electronic dipole moment: 43 1.022863e-01 -6.264217e-02 -1.685989e-02 1.211230e-01 2.599860e-01 -1.592205e-01 -4.285357e-02 3.078641e-01 > Electronic dipole moment: 44 1.363332e-01 -6.433546e-02 -1.875595e-02 1.519130e-01 3.465244e-01 -1.635245e-01 -4.767287e-02 3.861245e-01 > Electronic dipole moment: 45 -2.752790e-01 -1.287126e-01 -3.664596e-02 3.060855e-01 -6.996894e-01 -3.271548e-01 -9.314476e-02 7.779920e-01 > Electronic dipole moment: 46 4.814655e-01 1.847743e-02 -3.231998e-02 4.829027e-01 1.223763e+00 4.696496e-02 -8.214921e-02 1.227416e+00 > Electronic dipole moment: 47 -8.047141e-02 -1.104618e-02 9.371451e-03 8.176484e-02 -2.045380e-01 -2.807660e-02 2.381986e-02 2.078255e-01 > Electronic dipole moment: 48 3.454827e-01 -8.921922e-02 1.395739e-02 3.570899e-01 8.781297e-01 -2.267727e-01 3.547615e-02 9.076321e-01 > Electronic dipole moment: 49 2.302096e-01 -5.323972e-02 -1.163335e-02 2.365719e-01 5.851345e-01 -1.353219e-01 -2.956903e-02 6.013058e-01 < Transition dipole moment: 0 -> 1 1.811567e-02 2.223908e-02 6.033716e-01 6.040530e-01 4.604545e-02 5.652612e-02 1.533618e+00 1.535350e+00 < Transition dipole moment: 0 -> 2 7.607239e-02 6.038154e-01 -1.916294e-02 6.088902e-01 1.933568e-01 1.534746e+00 -4.870736e-02 1.547645e+00 < Transition dipole moment: 0 -> 3 -4.746991e-03 -9.692722e-03 1.859337e-03 1.095171e-02 -1.206565e-02 -2.463645e-02 4.725964e-03 2.783647e-02 < Transition dipole moment: 0 -> 4 -1.400288e-03 3.721136e-02 -9.492634e-03 3.842859e-02 -3.559179e-03 9.458187e-02 -2.412787e-02 9.767575e-02 < Transition dipole moment: 0 -> 5 7.528975e-01 -6.459152e-02 -6.726167e-03 7.556930e-01 1.913675e+00 -1.641753e-01 -1.709622e-02 1.920780e+00 < Transition dipole moment: 0 -> 6 7.839048e-02 6.019610e-03 8.904229e-03 7.912388e-02 1.992488e-01 1.530033e-02 2.263230e-02 2.011129e-01 < Transition dipole moment: 0 -> 7 -1.424728e-03 -1.822414e-02 3.318477e-02 3.788639e-02 -3.621297e-03 -4.632116e-02 8.434729e-02 9.629761e-02 < Transition dipole moment: 0 -> 8 -1.255020e-03 -3.152104e-03 2.089147e-03 3.984390e-03 -3.189942e-03 -8.011851e-03 5.310083e-03 1.012731e-02 < Transition dipole moment: 0 -> 9 5.826239e-02 1.569150e-01 8.788965e-03 1.676129e-01 1.480883e-01 3.988382e-01 2.233932e-02 4.260295e-01 < Transition dipole moment: 0 -> 10 -3.649265e-02 -4.627285e-02 -1.166794e-01 1.307172e-01 -9.275509e-02 -1.176139e-01 -2.965695e-01 3.322499e-01 < Transition dipole moment: 0 -> 11 1.218785e-01 5.954985e-01 -6.048017e-02 6.108442e-01 3.097842e-01 1.513606e+00 -1.537253e-01 1.552611e+00 < Transition dipole moment: 0 -> 12 -1.171452e-02 -7.607288e-02 -7.344751e-01 7.384971e-01 -2.977536e-02 -1.933580e-01 -1.866850e+00 1.877073e+00 < Transition dipole moment: 0 -> 13 -6.730509e-01 -5.323113e-02 -3.027325e-02 6.758310e-01 -1.710725e+00 -1.353001e-01 -7.694695e-02 1.717791e+00 < Transition dipole moment: 0 -> 14 2.788758e-01 1.064358e-02 -4.818375e-02 2.832078e-01 7.088318e-01 2.705328e-02 -1.224709e-01 7.198427e-01 < Transition dipole moment: 0 -> 15 3.417557e-02 1.746027e-02 2.182353e-02 4.414858e-02 8.686566e-02 4.437958e-02 5.546988e-02 1.122145e-01 < Transition dipole moment: 0 -> 16 -6.760662e-02 3.614635e-02 -9.400422e-03 7.723718e-02 -1.718389e-01 9.187487e-02 -2.389349e-02 1.963174e-01 < Transition dipole moment: 0 -> 17 1.941708e-01 -1.257708e-02 3.250073e-03 1.946049e-01 4.935331e-01 -3.196775e-02 8.260863e-03 4.946363e-01 < Transition dipole moment: 0 -> 18 4.961068e-02 -4.410529e-02 -8.896417e-01 8.921148e-01 1.260978e-01 -1.121045e-01 -2.261244e+00 2.267530e+00 < Transition dipole moment: 0 -> 19 1.369307e-01 1.143401e-02 -4.544777e-02 1.447282e-01 3.480431e-01 2.906236e-02 -1.155167e-01 3.678624e-01 < Transition dipole moment: 0 -> 20 1.825709e-01 -9.618440e-01 6.588422e-02 9.812322e-01 4.640490e-01 -2.444764e+00 1.674610e-01 2.494044e+00 < Transition dipole moment: 0 -> 21 -1.225673e-02 8.341237e-03 5.184223e-03 1.570605e-02 -3.115352e-02 2.120131e-02 1.317698e-02 3.992080e-02 < Transition dipole moment: 0 -> 22 -3.579727e-02 1.528628e-03 7.588174e-03 3.662460e-02 -9.098760e-02 3.885385e-03 1.928722e-02 9.309048e-02 < Transition dipole moment: 0 -> 23 5.431576e-03 -5.739525e-02 8.639144e-01 8.658359e-01 1.380569e-02 -1.458842e-01 2.195852e+00 2.200736e+00 < Transition dipole moment: 0 -> 24 4.232354e-02 8.159927e-01 9.110275e-02 8.221527e-01 1.075757e-01 2.074047e+00 2.315601e-01 2.089704e+00 < Transition dipole moment: 0 -> 25 8.039252e-01 2.042512e-01 3.151769e-03 8.294722e-01 2.043374e+00 5.191547e-01 8.011000e-03 2.108309e+00 < Transition dipole moment: 0 -> 26 -1.971983e-02 6.999882e-02 -1.356632e-01 1.539260e-01 -5.012283e-02 1.779193e-01 -3.448216e-01 3.912410e-01 < Transition dipole moment: 0 -> 27 2.269159e-02 -8.647885e-02 1.320995e-01 1.595111e-01 5.767628e-02 -2.198074e-01 3.357635e-01 4.054368e-01 < Transition dipole moment: 0 -> 28 -9.137149e-02 2.938256e-01 3.811951e-01 4.898897e-01 -2.322432e-01 7.468305e-01 9.689015e-01 1.245176e+00 < Transition dipole moment: 0 -> 29 1.494332e-02 -5.356020e-02 7.009222e-01 7.031244e-01 3.798213e-02 -1.361365e-01 1.781567e+00 1.787164e+00 < Transition dipole moment: 0 -> 30 1.713802e-01 -7.857566e-01 8.492151e-02 8.087004e-01 4.356050e-01 -1.997194e+00 2.158490e-01 2.055512e+00 < Transition dipole moment: 0 -> 31 -8.744140e-03 -4.570735e-02 -2.280263e-01 2.327265e-01 -2.222539e-02 -1.161765e-01 -5.795852e-01 5.915318e-01 < Transition dipole moment: 0 -> 32 7.488184e-02 -1.881677e-02 -1.168956e-02 7.808974e-02 1.903307e-01 -4.782748e-02 -2.971190e-02 1.984844e-01 < Transition dipole moment: 0 -> 33 -4.406041e-03 2.996212e-03 2.026076e-03 5.700480e-03 -1.119904e-02 7.615612e-03 5.149772e-03 1.448918e-02 < Transition dipole moment: 0 -> 34 1.038593e-04 2.234302e-03 2.187975e-03 3.128918e-03 2.639840e-04 5.679031e-03 5.561280e-03 7.952919e-03 < Transition dipole moment: 0 -> 35 1.000005e+00 -1.815330e-02 -4.598099e-03 1.000180e+00 2.541759e+00 -4.614109e-02 -1.168720e-02 2.542204e+00 < Transition dipole moment: 0 -> 36 -8.595872e-03 -5.865407e-03 -3.477759e-03 1.097209e-02 -2.184853e-02 -1.490838e-02 -8.839582e-03 2.788828e-02 < Transition dipole moment: 0 -> 37 1.693829e-01 3.075458e-02 7.093665e-03 1.722984e-01 4.305284e-01 7.817037e-02 1.803030e-02 4.379389e-01 < Transition dipole moment: 0 -> 38 -1.348962e-02 2.127656e-02 2.267161e-01 2.281115e-01 -3.428719e-02 5.407964e-02 5.762549e-01 5.798016e-01 < Transition dipole moment: 0 -> 39 6.659232e-03 1.559560e-02 -2.109105e-01 2.115912e-01 1.692608e-02 3.964008e-02 -5.360812e-01 5.378112e-01 < Transition dipole moment: 0 -> 40 1.102480e-02 -5.425127e-02 -2.774942e-02 6.192557e-02 2.802226e-02 -1.378930e-01 -7.053199e-02 1.573991e-01 < Transition dipole moment: 0 -> 41 -3.797894e-02 3.305241e-01 -1.414139e-02 3.329993e-01 -9.653285e-02 8.401086e-01 -3.594384e-02 8.464000e-01 < Transition dipole moment: 0 -> 42 6.197460e-02 5.633170e-03 3.519172e-03 6.232951e-02 1.575237e-01 1.431809e-02 8.944846e-03 1.584258e-01 < Transition dipole moment: 0 -> 43 7.480806e-01 4.911432e-03 3.694477e-03 7.481059e-01 1.901432e+00 1.248362e-02 9.390426e-03 1.901496e+00 < Transition dipole moment: 0 -> 44 5.968931e-02 3.735013e-03 1.107801e-03 5.981631e-02 1.517151e-01 9.493457e-03 2.815749e-03 1.520379e-01 < Transition dipole moment: 0 -> 45 8.856151e-03 -2.238112e-03 -1.562266e-02 1.809719e-02 2.251010e-02 -5.688714e-03 -3.970886e-02 4.599847e-02 < Transition dipole moment: 0 -> 46 7.545008e-03 -1.573242e-03 -6.137654e-02 6.185856e-02 1.917750e-02 -3.998782e-03 -1.560036e-01 1.572288e-01 < Transition dipole moment: 0 -> 47 3.860362e-03 7.398506e-03 2.020809e-02 2.186338e-02 9.812063e-03 1.880513e-02 5.136385e-02 5.557117e-02 < Transition dipole moment: 0 -> 48 1.924047e-02 -6.142614e-02 8.117262e-04 6.437411e-02 4.890440e-02 -1.561297e-01 2.063203e-03 1.636227e-01 < Transition dipole moment: 0 -> 49 9.893189e-02 1.005440e-02 3.090074e-03 9.948949e-02 2.514598e-01 2.555574e-02 7.854187e-03 2.528771e-01 > Transition dipole moment: 0 -> 1 1.796454e-02 2.151607e-02 6.034440e-01 6.040946e-01 4.566132e-02 5.468841e-02 1.533802e+00 1.535456e+00 > Transition dipole moment: 0 -> 2 7.614805e-02 6.037963e-01 -1.848194e-02 6.088597e-01 1.935491e-01 1.534697e+00 -4.697642e-02 1.547567e+00 > Transition dipole moment: 0 -> 3 -4.685722e-03 -9.626716e-03 2.082675e-03 1.090721e-02 -1.190992e-02 -2.446868e-02 5.293633e-03 2.772336e-02 > Transition dipole moment: 0 -> 4 -1.380866e-03 3.750005e-02 -9.395886e-03 3.868389e-02 -3.509811e-03 9.531564e-02 -2.388197e-02 9.832465e-02 > Transition dipole moment: 0 -> 5 7.527799e-01 -6.458572e-02 -6.726921e-03 7.555754e-01 1.913376e+00 -1.641606e-01 -1.709813e-02 1.920481e+00 > Transition dipole moment: 0 -> 6 7.927131e-02 6.029838e-03 8.845865e-03 7.999093e-02 2.014876e-01 1.532632e-02 2.248395e-02 2.033167e-01 > Transition dipole moment: 0 -> 7 -1.398868e-03 -1.802527e-02 3.334609e-02 3.793190e-02 -3.555569e-03 -4.581569e-02 8.475732e-02 9.641329e-02 > Transition dipole moment: 0 -> 8 -1.278023e-03 -3.234046e-03 2.096415e-03 4.060462e-03 -3.248411e-03 -8.220126e-03 5.328556e-03 1.032067e-02 > Transition dipole moment: 0 -> 9 5.870172e-02 1.586645e-01 8.544503e-03 1.693910e-01 1.492049e-01 4.032850e-01 2.171796e-02 4.305491e-01 > Transition dipole moment: 0 -> 10 -3.617678e-02 -4.573913e-02 -1.177782e-01 1.314250e-01 -9.195223e-02 -1.162573e-01 -2.993623e-01 3.340490e-01 > Transition dipole moment: 0 -> 11 1.218434e-01 5.950748e-01 -6.055442e-02 6.104315e-01 3.096952e-01 1.512530e+00 -1.539140e-01 1.551563e+00 > Transition dipole moment: 0 -> 12 -1.121187e-02 -7.603697e-02 -7.343080e-01 7.383194e-01 -2.849774e-02 -1.932667e-01 -1.866425e+00 1.876621e+00 > Transition dipole moment: 0 -> 13 -6.727068e-01 -5.319377e-02 -3.061878e-02 6.755010e-01 -1.709851e+00 -1.352051e-01 -7.782519e-02 1.716953e+00 > Transition dipole moment: 0 -> 14 2.794711e-01 1.087878e-02 -4.846184e-02 2.838503e-01 7.103448e-01 2.765112e-02 -1.231777e-01 7.214756e-01 > Transition dipole moment: 0 -> 15 3.367699e-02 1.742724e-02 2.206929e-02 4.387371e-02 8.559839e-02 4.429562e-02 5.609456e-02 1.115159e-01 > Transition dipole moment: 0 -> 16 -6.547044e-02 3.587999e-02 -9.152809e-03 7.521653e-02 -1.664093e-01 9.119786e-02 -2.326413e-02 1.911814e-01 > Transition dipole moment: 0 -> 17 1.952055e-01 -1.298205e-02 3.481858e-03 1.956677e-01 4.961629e-01 -3.299710e-02 8.850003e-03 4.973377e-01 > Transition dipole moment: 0 -> 18 4.910950e-02 -4.325085e-02 -8.896609e-01 8.920644e-01 1.248239e-01 -1.099327e-01 -2.261293e+00 2.267402e+00 > Transition dipole moment: 0 -> 19 1.370319e-01 1.163232e-02 -4.570038e-02 1.449192e-01 3.483004e-01 2.956641e-02 -1.161588e-01 3.683480e-01 > Transition dipole moment: 0 -> 20 1.827236e-01 -9.618758e-01 6.500636e-02 9.812333e-01 4.644371e-01 -2.444845e+00 1.652297e-01 2.494047e+00 > Transition dipole moment: 0 -> 21 -1.213626e-02 8.263306e-03 5.059334e-03 1.552958e-02 -3.084729e-02 2.100323e-02 1.285955e-02 3.947226e-02 > Transition dipole moment: 0 -> 22 -3.586484e-02 1.346111e-03 7.540915e-03 3.667375e-02 -9.115934e-02 3.421473e-03 1.916710e-02 9.321540e-02 > Transition dipole moment: 0 -> 23 5.291564e-03 -5.885816e-02 8.638334e-01 8.658524e-01 1.344982e-02 -1.496026e-01 2.195646e+00 2.200778e+00 > Transition dipole moment: 0 -> 24 4.237889e-02 8.158626e-01 9.248549e-02 8.221808e-01 1.077164e-01 2.073716e+00 2.350747e-01 2.089776e+00 > Transition dipole moment: 0 -> 25 8.039278e-01 2.043125e-01 2.671725e-03 8.294882e-01 2.043381e+00 5.193106e-01 6.790849e-03 2.108349e+00 > Transition dipole moment: 0 -> 26 -1.986183e-02 7.000163e-02 -1.363084e-01 1.545144e-01 -5.048375e-02 1.779264e-01 -3.464615e-01 3.927366e-01 > Transition dipole moment: 0 -> 27 2.253433e-02 -8.547351e-02 1.323689e-01 1.591699e-01 5.727656e-02 -2.172520e-01 3.364484e-01 4.045696e-01 > Transition dipole moment: 0 -> 28 -9.212691e-02 2.975347e-01 3.781730e-01 4.899276e-01 -2.341633e-01 7.562578e-01 9.612200e-01 1.245272e+00 > Transition dipole moment: 0 -> 29 1.567437e-02 -5.481839e-02 7.015738e-01 7.038867e-01 3.984029e-02 -1.393345e-01 1.783223e+00 1.789102e+00 > Transition dipole moment: 0 -> 30 1.709768e-01 -7.843923e-01 8.453767e-02 8.072490e-01 4.345797e-01 -1.993727e+00 2.148734e-01 2.051823e+00 > Transition dipole moment: 0 -> 31 -8.777916e-03 -4.552969e-02 -2.306968e-01 2.353105e-01 -2.231124e-02 -1.157249e-01 -5.863729e-01 5.980997e-01 > Transition dipole moment: 0 -> 32 7.458014e-02 -1.886054e-02 -1.162459e-02 7.780134e-02 1.895638e-01 -4.793872e-02 -2.954678e-02 1.977513e-01 > Transition dipole moment: 0 -> 33 -4.023858e-03 2.997016e-03 1.880715e-03 5.358230e-03 -1.022763e-02 7.617656e-03 4.780301e-03 1.361926e-02 > Transition dipole moment: 0 -> 34 2.160511e-04 2.220087e-03 2.215222e-03 3.143671e-03 5.491472e-04 5.642898e-03 5.630533e-03 7.990417e-03 > Transition dipole moment: 0 -> 35 1.000014e+00 -1.817012e-02 -4.632067e-03 1.000189e+00 2.541781e+00 -4.618385e-02 -1.177354e-02 2.542228e+00 > Transition dipole moment: 0 -> 36 -8.552765e-03 -5.892902e-03 -3.450622e-03 1.094454e-02 -2.173897e-02 -1.497827e-02 -8.770608e-03 2.781824e-02 > Transition dipole moment: 0 -> 37 1.693518e-01 3.078103e-02 7.009954e-03 1.722691e-01 4.304494e-01 7.823760e-02 1.781753e-02 4.378644e-01 > Transition dipole moment: 0 -> 38 -1.336497e-02 2.095087e-02 2.267483e-01 2.281060e-01 -3.397038e-02 5.325181e-02 5.763368e-01 5.797878e-01 > Transition dipole moment: 0 -> 39 6.634267e-03 1.570230e-02 -2.109122e-01 2.115999e-01 1.686263e-02 3.991128e-02 -5.360854e-01 5.378334e-01 > Transition dipole moment: 0 -> 40 1.082246e-02 -5.271518e-02 -2.768115e-02 6.051663e-02 2.750796e-02 -1.339887e-01 -7.035847e-02 1.538180e-01 > Transition dipole moment: 0 -> 41 -3.808188e-02 3.307998e-01 -1.364159e-02 3.332639e-01 -9.679450e-02 8.408094e-01 -3.467346e-02 8.470725e-01 > Transition dipole moment: 0 -> 42 6.201149e-02 5.633175e-03 3.526257e-03 6.236660e-02 1.576175e-01 1.431811e-02 8.962852e-03 1.585201e-01 > Transition dipole moment: 0 -> 43 7.479592e-01 4.905279e-03 3.669011e-03 7.479843e-01 1.901123e+00 1.246798e-02 9.325698e-03 1.901187e+00 > Transition dipole moment: 0 -> 44 6.107335e-02 3.736938e-03 1.114309e-03 6.119772e-02 1.552330e-01 9.498351e-03 2.832292e-03 1.555491e-01 > Transition dipole moment: 0 -> 45 8.761939e-03 -2.203375e-03 -1.571976e-02 1.813112e-02 2.227063e-02 -5.600422e-03 -3.995566e-02 4.608471e-02 > Transition dipole moment: 0 -> 46 7.475627e-03 -1.509047e-03 -6.137706e-02 6.184906e-02 1.900115e-02 -3.835616e-03 -1.560050e-01 1.572047e-01 > Transition dipole moment: 0 -> 47 3.941284e-03 7.260860e-03 2.015620e-02 2.178362e-02 1.001775e-02 1.845527e-02 5.123197e-02 5.536846e-02 > Transition dipole moment: 0 -> 48 1.931346e-02 -6.144713e-02 6.762861e-04 6.441441e-02 4.908992e-02 -1.561831e-01 1.718948e-03 1.637251e-01 > Transition dipole moment: 0 -> 49 9.893825e-02 1.006250e-02 3.074416e-03 9.949615e-02 2.514760e-01 2.557633e-02 7.814388e-03 2.528940e-01 < Core kinetic: 2.776338e-02 7.554861e-01 < Core repulsion: 2.665645e+01 7.253647e+02 > Core kinetic: 2.778034e-02 7.559475e-01 > Core repulsion: 2.665641e+01 7.253636e+02 < (inc. core rep.): -4.940742e+00 -1.344455e+02 < Total: -4.912979e+00 -1.336900e+02 < Error: 1.413228e-05 3.845621e-04 > (inc. core rep.): -4.940756e+00 -1.344459e+02 > Total: -4.912976e+00 -1.336900e+02 > Error: 9.998251e-02 2.720684e+00 < Atom coordinates: 0 C -8.765739e-04 3.782782e-02 -5.786464e-06 -4.638629e-04 2.001762e-02 -3.062065e-06 < Atom coordinates: 1 C 2.823750e+00 -2.841227e-02 3.770325e-03 1.494264e+00 -1.503512e-02 1.995170e-03 < Atom coordinates: 2 H -6.648289e-01 1.973676e+00 1.870621e-03 -3.518123e-01 1.044424e+00 9.898897e-04 < Atom coordinates: 3 H -6.987609e-01 -9.866057e-01 -1.743218e+00 -3.697683e-01 -5.220892e-01 -9.224713e-01 < Atom coordinates: 4 H -7.025031e-01 -9.873248e-01 1.708548e+00 -3.717486e-01 -5.224698e-01 9.041246e-01 < Atom coordinates: 5 H 3.502879e+00 9.858189e-01 -1.706946e+00 1.853644e+00 5.216729e-01 -9.032767e-01 < Atom coordinates: 6 H 3.461383e+00 9.934000e-01 1.724601e+00 1.831685e+00 5.256847e-01 9.126195e-01 < Atom coordinates: 7 H 3.518292e+00 -1.971578e+00 1.536911e-05 1.861800e+00 -1.043314e+00 8.132981e-06 > Atom coordinates: 0 C -8.661688e-04 3.783792e-02 -4.008797e-05 -4.583568e-04 2.002297e-02 -2.121364e-05 > Atom coordinates: 1 C 2.823756e+00 -2.840529e-02 3.783846e-03 1.494267e+00 -1.503143e-02 2.002325e-03 > Atom coordinates: 2 H -6.648099e-01 1.973681e+00 1.944810e-03 -3.518022e-01 1.044427e+00 1.029149e-03 > Atom coordinates: 3 H -6.987737e-01 -9.866415e-01 -1.743200e+00 -3.697751e-01 -5.221082e-01 -9.224619e-01 > Atom coordinates: 4 H -7.025705e-01 -9.874337e-01 1.708775e+00 -3.717843e-01 -5.225274e-01 9.042449e-01 > Atom coordinates: 5 H 3.502817e+00 9.857476e-01 -1.706941e+00 1.853611e+00 5.216352e-01 -9.032744e-01 > Atom coordinates: 6 H 3.461352e+00 9.933418e-01 1.724561e+00 1.831669e+00 5.256539e-01 9.125983e-01 > Atom coordinates: 7 H 3.518245e+00 -1.971513e+00 -2.045462e-05 1.861775e+00 -1.043279e+00 -1.082412e-05 < Center of Mass: 1.409688e+00 4.008519e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008516e-03 9.965634e-04 7.459748e-01 2.121216e-03 5.273586e-04 < Atom momenta: 0 C -7.428357e-02 2.836985e-03 -4.851667e-04 -6.189581e+00 2.363881e-01 -4.042588e-02 < Atom momenta: 1 C 7.429574e-02 -5.627901e-03 -7.730288e-04 6.190595e+00 -4.689375e-01 -6.441161e-02 < Atom momenta: 2 H -2.430059e-02 4.454962e-02 -1.360417e-04 -2.024815e+00 3.712039e+00 -1.133550e-02 < Atom momenta: 3 H -2.237459e-02 -2.130645e-02 -3.312836e-02 -1.864333e+00 -1.775332e+00 -2.760377e+00 < Atom momenta: 4 H -2.345034e-02 -2.238447e-02 3.383922e-02 -1.953969e+00 -1.865157e+00 2.819609e+00 < Atom momenta: 5 H 2.338588e-02 2.242558e-02 -3.453658e-02 1.948597e+00 1.868582e+00 -2.877715e+00 < Atom momenta: 6 H 2.259559e-02 2.258271e-02 3.511037e-02 1.882748e+00 1.881674e+00 2.925525e+00 < Atom momenta: 7 H 2.413189e-02 -4.307608e-02 1.095895e-04 2.010758e+00 -3.589258e+00 9.131405e-03 > Atom momenta: 0 C -7.384451e-02 3.262719e-03 -1.940193e-03 -6.152997e+00 2.718618e-01 -1.616641e-01 > Atom momenta: 1 C 7.456638e-02 -5.331437e-03 -1.946294e-04 6.213146e+00 -4.442350e-01 -1.621724e-02 > Atom momenta: 2 H -2.423295e-02 4.456829e-02 1.300372e-04 -2.019179e+00 3.713594e+00 1.083518e-02 > Atom momenta: 3 H -2.242119e-02 -2.143526e-02 -3.306467e-02 -1.868216e+00 -1.786065e+00 -2.755070e+00 > Atom momenta: 4 H -2.368708e-02 -2.276839e-02 3.464347e-02 -1.973695e+00 -1.897146e+00 2.886621e+00 > Atom momenta: 5 H 2.316473e-02 2.217175e-02 -3.452274e-02 1.930171e+00 1.847432e+00 -2.876562e+00 > Atom momenta: 6 H 2.248678e-02 2.237687e-02 3.496838e-02 1.873681e+00 1.864523e+00 2.913695e+00 > Atom momenta: 7 H 2.396785e-02 -4.284454e-02 -1.966186e-05 1.997089e+00 -3.569965e+00 -1.638299e-03 < Energy of MO: 0 occ -1.385877e+00 -3.771193e+01 < Energy of MO: 1 occ -9.500903e-01 -2.585348e+01 < Energy of MO: 2 occ -6.893140e-01 -1.875734e+01 < Energy of MO: 3 occ -6.823173e-01 -1.856695e+01 < Energy of MO: 4 occ -5.645657e-01 -1.536274e+01 < Energy of MO: 5 occ -4.969813e-01 -1.352366e+01 < Energy of MO: 6 occ -4.885768e-01 -1.329496e+01 < Energy of MO: 7 unocc 1.382245e-01 3.761309e+00 < Energy of MO: 8 unocc 1.629479e-01 4.434073e+00 < Energy of MO: 9 unocc 2.495726e-01 6.791271e+00 < Energy of MO: 10 unocc 2.547066e-01 6.930975e+00 < Energy of MO: 11 unocc 2.598871e-01 7.071944e+00 < Energy of MO: 12 unocc 2.620296e-01 7.130245e+00 < Energy of MO: 13 unocc 3.411599e-01 9.283509e+00 > Energy of MO: 0 occ -1.385876e+00 -3.771190e+01 > Energy of MO: 1 occ -9.500815e-01 -2.585324e+01 > Energy of MO: 2 occ -6.893171e-01 -1.875742e+01 > Energy of MO: 3 occ -6.823170e-01 -1.856694e+01 > Energy of MO: 4 occ -5.645621e-01 -1.536264e+01 > Energy of MO: 5 occ -4.969785e-01 -1.352358e+01 > Energy of MO: 6 occ -4.885771e-01 -1.329496e+01 > Energy of MO: 7 unocc 1.382222e-01 3.761246e+00 > Energy of MO: 8 unocc 1.629443e-01 4.433977e+00 > Energy of MO: 9 unocc 2.495455e-01 6.790532e+00 > Energy of MO: 10 unocc 2.547263e-01 6.931511e+00 > Energy of MO: 11 unocc 2.598945e-01 7.072147e+00 > Energy of MO: 12 unocc 2.620223e-01 7.130048e+00 > Energy of MO: 13 unocc 3.411583e-01 9.283463e+00 < Electronic energy(SCF): -5.388153e+00 -1.466203e+02 > Electronic energy(SCF): -5.388172e+00 -1.466208e+02 < Core repulsion energy: 2.661253e+01 7.241697e+02 > Core repulsion energy: 2.661248e+01 7.241681e+02 < Total Dipole moment(SCF): 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 > Total Dipole moment(SCF): 1.290641e-01 -2.678556e-02 -8.996848e-03 1.321210e-01 3.280484e-01 -6.808212e-02 -2.286771e-02 3.358182e-01 < Electronic Dipole moment(SCF): 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 > Electronic Dipole moment(SCF): 1.569303e-01 -1.573422e-02 4.719021e-03 1.577877e-01 3.988772e-01 -3.999241e-02 1.199456e-02 4.010564e-01 < Core Dipole moment: -2.768888e-02 -1.087104e-02 -1.393498e-02 3.284870e-02 -7.037814e-02 -2.763143e-02 -3.541918e-02 8.349309e-02 > Core Dipole moment: -2.786619e-02 -1.105134e-02 -1.371587e-02 3.296638e-02 -7.082881e-02 -2.808971e-02 -3.486227e-02 8.379218e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.060503e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.166965e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.292281e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.186639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.451636e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.542846e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.562094e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.191973e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.059576e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.167746e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.292691e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.187635e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.448289e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.543075e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.563384e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 2.192248e-02 < Excitation energies: 1 4.260392e-01 1.159321e+01 9.851030e-01 (6 -> 7) < Excitation energies: 2 4.339337e-01 1.180803e+01 9.849067e-01 (5 -> 7) < Excitation energies: 3 4.484170e-01 1.220214e+01 9.815474e-01 (6 -> 8) < Excitation energies: 4 4.551036e-01 1.238410e+01 9.781327e-01 (5 -> 8) < Excitation energies: 5 4.972442e-01 1.353081e+01 9.919761e-01 (4 -> 7) < Excitation energies: 6 5.076393e-01 1.381368e+01 9.550179e-01 (4 -> 8) < Excitation energies: 7 5.150696e-01 1.401587e+01 6.835488e-01 (6 -> 12) < Excitation energies: 8 5.189561e-01 1.412163e+01 -7.036664e-01 (6 -> 11) < Excitation energies: 9 5.333794e-01 1.451411e+01 -6.351875e-01 (6 -> 9) < Excitation energies: 10 5.357110e-01 1.457756e+01 6.658947e-01 (6 -> 12) < Excitation energies: 11 5.380455e-01 1.464108e+01 -6.315501e-01 (6 -> 10) < Excitation energies: 12 5.450164e-01 1.483077e+01 6.376375e-01 (6 -> 11) < Excitation energies: 13 5.714321e-01 1.554958e+01 6.651196e-01 (5 -> 11) < Excitation energies: 14 5.736649e-01 1.561034e+01 8.712013e-01 (4 -> 9) < Excitation energies: 15 5.776495e-01 1.571877e+01 8.812772e-01 (4 -> 10) < Excitation energies: 16 5.836649e-01 1.588246e+01 -6.676326e-01 (4 -> 11) < Excitation energies: 17 5.841445e-01 1.589551e+01 6.876769e-01 (4 -> 12) < Excitation energies: 18 6.000235e-01 1.632760e+01 7.919938e-01 (6 -> 13) < Excitation energies: 19 6.041774e-01 1.644063e+01 6.485733e-01 (5 -> 12) < Excitation energies: 20 6.135264e-01 1.669504e+01 7.710598e-01 (5 -> 13) < Excitation energies: 21 6.172666e-01 1.679681e+01 9.853694e-01 (3 -> 7) < Excitation energies: 22 6.241820e-01 1.698499e+01 9.840740e-01 (2 -> 7) < Excitation energies: 23 6.507421e-01 1.770773e+01 9.463757e-01 (3 -> 8) < Excitation energies: 24 6.568026e-01 1.787265e+01 9.442543e-01 (2 -> 8) < Excitation energies: 25 7.047397e-01 1.917710e+01 6.903446e-01 (4 -> 13) < Excitation energies: 26 7.214154e-01 1.963087e+01 -6.665994e-01 (2 -> 9) < Excitation energies: 27 7.252271e-01 1.973459e+01 -6.968227e-01 (3 -> 11) < Excitation energies: 28 7.342259e-01 1.997946e+01 5.997846e-01 (3 -> 9) < Excitation energies: 29 7.350573e-01 2.000209e+01 7.487950e-01 (3 -> 12) < Excitation energies: 30 7.360892e-01 2.003017e+01 6.233117e-01 (2 -> 12) < Excitation energies: 31 7.373973e-01 2.006576e+01 6.673651e-01 (3 -> 11) < Excitation energies: 32 7.819830e-01 2.127901e+01 6.429805e-01 (2 -> 11) < Excitation energies: 33 7.845831e-01 2.134976e+01 9.840150e-01 (3 -> 13) < Excitation energies: 34 7.932756e-01 2.158630e+01 9.474433e-01 (2 -> 13) < Excitation energies: 35 8.221722e-01 2.237262e+01 5.790518e-01 (4 -> 13) < Excitation energies: 36 9.047589e-01 2.461994e+01 9.106500e-01 (1 -> 7) < Excitation energies: 37 9.580327e-01 2.606961e+01 8.861797e-01 (1 -> 8) < Excitation energies: 38 9.994774e-01 2.719738e+01 9.951497e-01 (1 -> 9) < Excitation energies: 39 1.004601e+00 2.733681e+01 9.948695e-01 (1 -> 10) < Excitation energies: 40 1.010232e+00 2.749003e+01 9.894654e-01 (1 -> 11) < Excitation energies: 41 1.012634e+00 2.755539e+01 9.888103e-01 (1 -> 12) < Excitation energies: 42 1.084777e+00 2.951853e+01 9.740520e-01 (1 -> 13) < Excitation energies: 43 1.346355e+00 3.663647e+01 9.740831e-01 (0 -> 7) < Excitation energies: 44 1.352156e+00 3.679433e+01 9.929298e-01 (0 -> 8) < Excitation energies: 45 1.430903e+00 3.893718e+01 9.027859e-01 (0 -> 9) < Excitation energies: 46 1.438442e+00 3.914232e+01 8.926153e-01 (0 -> 10) < Excitation energies: 47 1.441397e+00 3.922273e+01 8.922421e-01 (0 -> 12) < Excitation energies: 48 1.445587e+00 3.933674e+01 9.046816e-01 (0 -> 11) < Excitation energies: 49 1.547229e+00 4.210259e+01 9.838509e-01 (0 -> 13) > Excitation energies: 1 4.260396e-01 1.159322e+01 9.851029e-01 (6 -> 7) > Excitation energies: 2 4.339279e-01 1.180787e+01 9.849074e-01 (5 -> 7) > Excitation energies: 3 4.484151e-01 1.220209e+01 9.815528e-01 (6 -> 8) > Excitation energies: 4 4.550978e-01 1.238394e+01 9.781347e-01 (5 -> 8) > Excitation energies: 5 4.972365e-01 1.353060e+01 9.919491e-01 (4 -> 7) > Excitation energies: 6 5.076332e-01 1.381351e+01 9.549941e-01 (4 -> 8) > Excitation energies: 7 5.150546e-01 1.401546e+01 6.829053e-01 (6 -> 12) > Excitation energies: 8 5.189666e-01 1.412191e+01 -7.030663e-01 (6 -> 11) > Excitation energies: 9 5.333675e-01 1.451378e+01 -6.369339e-01 (6 -> 9) > Excitation energies: 10 5.357041e-01 1.457737e+01 6.669721e-01 (6 -> 12) > Excitation energies: 11 5.380497e-01 1.464120e+01 -6.329557e-01 (6 -> 10) > Excitation energies: 12 5.450215e-01 1.483091e+01 6.384235e-01 (6 -> 11) > Excitation energies: 13 5.714287e-01 1.554949e+01 6.661325e-01 (5 -> 11) > Excitation energies: 14 5.736431e-01 1.560975e+01 8.711194e-01 (4 -> 9) > Excitation energies: 15 5.776617e-01 1.571910e+01 8.814197e-01 (4 -> 10) > Excitation energies: 16 5.836670e-01 1.588251e+01 -6.600766e-01 (4 -> 11) > Excitation energies: 17 5.841279e-01 1.589506e+01 6.796338e-01 (4 -> 12) > Excitation energies: 18 6.000203e-01 1.632751e+01 7.920047e-01 (6 -> 13) > Excitation energies: 19 6.041775e-01 1.644064e+01 6.494591e-01 (5 -> 12) > Excitation energies: 20 6.135233e-01 1.669495e+01 7.710479e-01 (5 -> 13) > Excitation energies: 21 6.172662e-01 1.679680e+01 9.853588e-01 (3 -> 7) > Excitation energies: 22 6.241832e-01 1.698503e+01 9.840697e-01 (2 -> 7) > Excitation energies: 23 6.507380e-01 1.770762e+01 9.463732e-01 (3 -> 8) > Excitation energies: 24 6.568014e-01 1.787262e+01 9.442652e-01 (2 -> 8) > Excitation energies: 25 7.047350e-01 1.917697e+01 6.903336e-01 (4 -> 13) > Excitation energies: 26 7.214080e-01 1.963067e+01 -6.681365e-01 (2 -> 9) > Excitation energies: 27 7.252319e-01 1.973472e+01 -6.968970e-01 (3 -> 11) > Excitation energies: 28 7.342139e-01 1.997914e+01 6.011492e-01 (3 -> 9) > Excitation energies: 29 7.350522e-01 2.000195e+01 7.487003e-01 (3 -> 12) > Excitation energies: 30 7.360974e-01 2.003039e+01 6.231339e-01 (2 -> 12) > Excitation energies: 31 7.374067e-01 2.006602e+01 6.670376e-01 (3 -> 11) > Excitation energies: 32 7.819836e-01 2.127903e+01 6.443526e-01 (2 -> 11) > Excitation energies: 33 7.845785e-01 2.134964e+01 9.845744e-01 (3 -> 13) > Excitation energies: 34 7.932776e-01 2.158635e+01 9.474006e-01 (2 -> 13) > Excitation energies: 35 8.221682e-01 2.237251e+01 5.790176e-01 (4 -> 13) > Excitation energies: 36 9.047514e-01 2.461974e+01 9.106239e-01 (1 -> 7) > Excitation energies: 37 9.580220e-01 2.606931e+01 8.861534e-01 (1 -> 8) > Excitation energies: 38 9.994410e-01 2.719639e+01 9.951559e-01 (1 -> 9) > Excitation energies: 39 1.004612e+00 2.733710e+01 9.948656e-01 (1 -> 10) > Excitation energies: 40 1.010227e+00 2.748989e+01 9.894834e-01 (1 -> 11) > Excitation energies: 41 1.012622e+00 2.755507e+01 9.888205e-01 (1 -> 12) > Excitation energies: 42 1.084767e+00 2.951824e+01 9.740507e-01 (1 -> 13) > Excitation energies: 43 1.346349e+00 3.663631e+01 9.739645e-01 (0 -> 7) > Excitation energies: 44 1.352154e+00 3.679426e+01 9.928022e-01 (0 -> 8) > Excitation energies: 45 1.430886e+00 3.893670e+01 9.036057e-01 (0 -> 9) > Excitation energies: 46 1.438451e+00 3.914256e+01 8.934768e-01 (0 -> 10) > Excitation energies: 47 1.441398e+00 3.922275e+01 8.957903e-01 (0 -> 12) > Excitation energies: 48 1.445584e+00 3.933665e+01 9.081366e-01 (0 -> 11) > Excitation energies: 49 1.547228e+00 4.210255e+01 9.838500e-01 (0 -> 13) < Total dipole moment: 0 1.296978e-01 -2.677152e-02 -9.085457e-03 1.327433e-01 3.296589e-01 -6.804643e-02 -2.309293e-02 3.373998e-01 < Total dipole moment: 1 2.276415e-01 -1.860704e-02 2.662238e-03 2.284162e-01 5.786071e-01 -4.729439e-02 6.766735e-03 5.805762e-01 < Total dipole moment: 2 1.422258e-01 -2.959285e-02 -8.926186e-03 1.455458e-01 3.615020e-01 -7.521755e-02 -2.268811e-02 3.699407e-01 < Total dipole moment: 3 2.575255e-01 -1.906447e-02 8.109860e-04 2.582315e-01 6.545647e-01 -4.845706e-02 2.061321e-03 6.563591e-01 < Total dipole moment: 4 1.756468e-01 -2.955574e-02 -1.061358e-02 1.784320e-01 4.464496e-01 -7.512320e-02 -2.697704e-02 4.535290e-01 < Total dipole moment: 5 2.005511e-01 -4.241012e-02 -1.897070e-02 2.058622e-01 5.097502e-01 -1.077958e-01 -4.821871e-02 5.232497e-01 < Total dipole moment: 6 2.212543e-01 -4.047827e-02 -1.924860e-02 2.257487e-01 5.623724e-01 -1.028855e-01 -4.892506e-02 5.737960e-01 < Total dipole moment: 7 -1.554907e-01 -2.327769e-02 -2.056468e-04 1.572236e-01 -3.952181e-01 -5.916599e-02 -5.227020e-04 3.996226e-01 < Total dipole moment: 8 5.232094e-01 -1.102726e-02 6.447004e-03 5.233653e-01 1.329866e+00 -2.802850e-02 1.638665e-02 1.330262e+00 < Total dipole moment: 9 -9.778308e-02 -2.282548e-02 -1.817234e-03 1.004283e-01 -2.485398e-01 -5.801659e-02 -4.618949e-03 2.552632e-01 < Total dipole moment: 10 -1.335637e-02 -8.864541e-04 -1.290505e-04 1.338638e-02 -3.394852e-02 -2.253142e-03 -3.280138e-04 3.402479e-02 < Total dipole moment: 11 4.660265e-01 -4.634536e-03 4.479224e-06 4.660496e-01 1.184522e+00 -1.177982e-02 1.138505e-05 1.184580e+00 < Total dipole moment: 12 4.433282e-01 -1.730955e-02 1.953421e-03 4.436703e-01 1.126828e+00 -4.399651e-02 4.965103e-03 1.127698e+00 < Total dipole moment: 13 2.820044e-01 -5.155032e-02 2.974897e-03 2.866928e-01 7.167838e-01 -1.310279e-01 7.561435e-03 7.287006e-01 < Total dipole moment: 14 -1.812930e-01 -1.142331e-01 -2.935295e-02 2.162821e-01 -4.608010e-01 -2.903517e-01 -7.460777e-02 5.497345e-01 < Total dipole moment: 15 6.923327e-01 5.864479e-02 -2.572168e-02 6.952880e-01 1.759734e+00 1.490602e-01 -6.537801e-02 1.767246e+00 < Total dipole moment: 16 2.749366e-01 -3.587292e-02 6.071217e-03 2.773335e-01 6.988193e-01 -9.117989e-02 1.543150e-02 7.049116e-01 < Total dipole moment: 17 1.534415e-01 -1.386900e-03 4.433420e-03 1.535118e-01 3.900094e-01 -3.525149e-03 1.126863e-02 3.901881e-01 < Total dipole moment: 18 3.349834e-01 -1.262394e-02 -3.841425e-03 3.352432e-01 8.514432e-01 -3.208687e-02 -9.763931e-03 8.521035e-01 < Total dipole moment: 19 5.212624e-03 1.604518e-02 4.738513e-03 1.752349e-02 1.324917e-02 4.078279e-02 1.204410e-02 4.454028e-02 < Total dipole moment: 20 3.502934e-01 -3.887843e-02 2.106355e-03 3.524506e-01 8.903572e-01 -9.881913e-02 5.353821e-03 8.958403e-01 < Total dipole moment: 21 -1.307077e-02 -5.528771e-02 -4.606389e-03 5.699820e-02 -3.322258e-02 -1.405274e-01 -1.170828e-02 1.448750e-01 < Total dipole moment: 22 4.015653e-02 -8.094064e-03 -2.437793e-02 4.766911e-02 1.020677e-01 -2.057306e-02 -6.196253e-02 1.211628e-01 < Total dipole moment: 23 4.939948e-02 -5.247505e-02 -5.527971e-03 7.228069e-02 1.255610e-01 -1.333783e-01 -1.405070e-02 1.837192e-01 < Total dipole moment: 24 9.506163e-02 -1.123285e-02 -2.378576e-02 9.863393e-02 2.416226e-01 -2.855106e-02 -6.045738e-02 2.507025e-01 < Total dipole moment: 25 1.216650e-01 -3.278487e-02 -1.434246e-02 1.268185e-01 3.092418e-01 -8.333083e-02 -3.645490e-02 3.223406e-01 < Total dipole moment: 26 -2.802189e-01 -3.766148e-02 -1.790932e-02 2.833051e-01 -7.122456e-01 -9.572596e-02 -4.552095e-02 7.200899e-01 < Total dipole moment: 27 2.506580e-01 -3.966769e-02 -5.315063e-03 2.538331e-01 6.371093e-01 -1.008252e-01 -1.350955e-02 6.451795e-01 < Total dipole moment: 28 -1.277550e-01 -5.583167e-02 -1.211765e-02 1.399477e-01 -3.247208e-01 -1.419100e-01 -3.079999e-02 3.557115e-01 < Total dipole moment: 29 -1.872638e-01 -2.620662e-03 -9.708475e-04 1.872846e-01 -4.759772e-01 -6.661059e-03 -2.467649e-03 4.760302e-01 < Total dipole moment: 30 1.379203e-01 2.730001e-02 -5.945943e-03 1.407219e-01 3.505585e-01 6.938971e-02 -1.511308e-02 3.576795e-01 < Total dipole moment: 31 3.894441e-01 -6.402744e-03 -8.750467e-03 3.895950e-01 9.898684e-01 -1.627415e-02 -2.224147e-02 9.902520e-01 < Total dipole moment: 32 2.033310e-01 -3.790404e-02 -7.174546e-03 2.069582e-01 5.168160e-01 -9.634247e-02 -1.823588e-02 5.260353e-01 < Total dipole moment: 33 1.176939e-01 -4.541571e-02 8.465365e-04 1.261553e-01 2.991482e-01 -1.154352e-01 2.151682e-03 3.206549e-01 < Total dipole moment: 34 1.777087e-01 -1.992717e-03 -1.734367e-02 1.785641e-01 4.516905e-01 -5.064982e-03 -4.408322e-02 4.538649e-01 < Total dipole moment: 35 1.051949e-01 -1.504995e-02 -1.185563e-02 1.069253e-01 2.673787e-01 -3.825315e-02 -3.013400e-02 2.717770e-01 < Total dipole moment: 36 1.377549e-01 -3.899549e-02 -1.339459e-02 1.437931e-01 3.501380e-01 -9.911668e-02 -3.404566e-02 3.654858e-01 < Total dipole moment: 37 1.472842e-01 -3.518188e-02 -1.520155e-02 1.521890e-01 3.743591e-01 -8.942344e-02 -3.863849e-02 3.868258e-01 < Total dipole moment: 38 -4.506131e-01 -1.434315e-01 -3.522325e-02 4.741998e-01 -1.145345e+00 -3.645667e-01 -8.952859e-02 1.205296e+00 < Total dipole moment: 39 7.309180e-01 8.134714e-02 -3.018727e-02 7.360501e-01 1.857809e+00 2.067638e-01 -7.672840e-02 1.870853e+00 < Total dipole moment: 40 4.798844e-01 -8.369447e-02 1.819444e-02 4.874678e-01 1.219745e+00 -2.127302e-01 4.624565e-02 1.239020e+00 < Total dipole moment: 41 -1.745205e-01 3.212329e-02 1.218347e-02 1.778700e-01 -4.435869e-01 8.164927e-02 3.096730e-02 4.521006e-01 < Total dipole moment: 42 2.555061e-01 -2.966153e-02 -9.083026e-03 2.573823e-01 6.494318e-01 -7.539209e-02 -2.308675e-02 6.542008e-01 < Total dipole moment: 43 7.616837e-02 -7.352073e-02 -3.079123e-02 1.102498e-01 1.936007e-01 -1.868711e-01 -7.826351e-02 2.802271e-01 < Total dipole moment: 44 1.094165e-01 -7.525446e-02 -3.272682e-02 1.367708e-01 2.781090e-01 -1.912778e-01 -8.318330e-02 3.476367e-01 < Total dipole moment: 45 -2.918158e-01 -1.381223e-01 -5.092289e-02 3.268446e-01 -7.417220e-01 -3.510720e-01 -1.294331e-01 8.307563e-01 < Total dipole moment: 46 4.477193e-01 6.260885e-03 -4.663136e-02 4.501847e-01 1.137989e+00 1.591358e-02 -1.185251e-01 1.144256e+00 < Total dipole moment: 47 -1.070662e-01 -2.293265e-02 -4.336573e-03 1.095805e-01 -2.721352e-01 -5.828900e-02 -1.102247e-02 2.785259e-01 < Total dipole moment: 48 3.161628e-01 -9.930811e-02 6.726621e-04 3.313932e-01 8.036058e-01 -2.524161e-01 1.709737e-03 8.423177e-01 < Total dipole moment: 49 2.036607e-01 -6.418696e-02 -2.553597e-02 2.150575e-01 5.176540e-01 -1.631470e-01 -6.490598e-02 5.466218e-01 > Total dipole moment: 0 1.290641e-01 -2.678556e-02 -8.996848e-03 1.321210e-01 3.280484e-01 -6.808212e-02 -2.286771e-02 3.358182e-01 > Total dipole moment: 1 2.266972e-01 -1.847623e-02 2.593276e-03 2.274637e-01 5.762070e-01 -4.696190e-02 6.591451e-03 5.781551e-01 > Total dipole moment: 2 1.411112e-01 -2.962460e-02 -8.846281e-03 1.444584e-01 3.586689e-01 -7.529824e-02 -2.248501e-02 3.671767e-01 > Total dipole moment: 3 2.577912e-01 -1.892324e-02 7.905722e-04 2.584860e-01 6.552400e-01 -4.809809e-02 2.009434e-03 6.570060e-01 > Total dipole moment: 4 1.757308e-01 -2.956905e-02 -1.048697e-02 1.785095e-01 4.466633e-01 -7.515704e-02 -2.665521e-02 4.537259e-01 > Total dipole moment: 5 1.992924e-01 -4.248980e-02 -1.882991e-02 2.046397e-01 5.065509e-01 -1.079983e-01 -4.786086e-02 5.201424e-01 > Total dipole moment: 6 2.211891e-01 -4.054894e-02 -1.907757e-02 2.256830e-01 5.622068e-01 -1.030651e-01 -4.849036e-02 5.736290e-01 > Total dipole moment: 7 -1.550513e-01 -2.421971e-02 -2.451725e-04 1.569317e-01 -3.941013e-01 -6.156037e-02 -6.231664e-04 3.988808e-01 > Total dipole moment: 8 5.214660e-01 -9.864185e-03 6.389157e-03 5.215985e-01 1.325435e+00 -2.507226e-02 1.623962e-02 1.325771e+00 > Total dipole moment: 9 -9.868067e-02 -2.358734e-02 -1.853643e-03 1.014774e-01 -2.508213e-01 -5.995305e-02 -4.711491e-03 2.579300e-01 > Total dipole moment: 10 -1.294285e-02 -1.374346e-03 -1.968108e-04 1.301710e-02 -3.289744e-02 -3.493240e-03 -5.002434e-04 3.308617e-02 > Total dipole moment: 11 4.662614e-01 -3.788617e-03 -4.951485e-05 4.662768e-01 1.185118e+00 -9.629706e-03 -1.258542e-04 1.185158e+00 > Total dipole moment: 12 4.423626e-01 -1.664333e-02 1.940886e-03 4.426799e-01 1.124374e+00 -4.230313e-02 4.933242e-03 1.125180e+00 > Total dipole moment: 13 2.800964e-01 -5.130300e-02 3.054013e-03 2.847724e-01 7.119342e-01 -1.303992e-01 7.762529e-03 7.238194e-01 > Total dipole moment: 14 -1.824680e-01 -1.143569e-01 -2.887047e-02 2.172685e-01 -4.637876e-01 -2.906664e-01 -7.338144e-02 5.522415e-01 > Total dipole moment: 15 6.919276e-01 5.862251e-02 -2.589757e-02 6.948893e-01 1.758705e+00 1.490036e-01 -6.582506e-02 1.766233e+00 > Total dipole moment: 16 2.664418e-01 -3.426698e-02 6.026606e-03 2.687039e-01 6.772277e-01 -8.709800e-02 1.531811e-02 6.829773e-01 > Total dipole moment: 17 1.613936e-01 -2.916366e-03 4.374744e-03 1.614792e-01 4.102217e-01 -7.412663e-03 1.111949e-02 4.104394e-01 > Total dipole moment: 18 3.347942e-01 -1.248420e-02 -3.887503e-03 3.350494e-01 8.509621e-01 -3.173168e-02 -9.881049e-03 8.516108e-01 > Total dipole moment: 19 6.789468e-03 1.569094e-02 4.556376e-03 1.769359e-02 1.725711e-02 3.988240e-02 1.158115e-02 4.497262e-02 > Total dipole moment: 20 3.491065e-01 -3.861989e-02 2.167656e-03 3.512428e-01 8.873403e-01 -9.816199e-02 5.509634e-03 8.927704e-01 > Total dipole moment: 21 -1.475205e-02 -5.543890e-02 -4.542825e-03 5.754765e-02 -3.749597e-02 -1.409117e-01 -1.154671e-02 1.462716e-01 > Total dipole moment: 22 3.871946e-02 -8.081266e-03 -2.414308e-02 4.633996e-02 9.841508e-02 -2.054053e-02 -6.136560e-02 1.177845e-01 > Total dipole moment: 23 4.889717e-02 -5.258415e-02 -5.430433e-03 7.201052e-02 1.242842e-01 -1.336556e-01 -1.380279e-02 1.830325e-01 > Total dipole moment: 24 9.470521e-02 -1.118234e-02 -2.351995e-02 9.822072e-02 2.407167e-01 -2.842269e-02 -5.978175e-02 2.496522e-01 > Total dipole moment: 25 1.209432e-01 -3.294402e-02 -1.425619e-02 1.261579e-01 3.074070e-01 -8.373535e-02 -3.623563e-02 3.206614e-01 > Total dipole moment: 26 -2.820247e-01 -3.841703e-02 -1.776534e-02 2.851832e-01 -7.168355e-01 -9.764637e-02 -4.515499e-02 7.248634e-01 > Total dipole moment: 27 2.485405e-01 -3.877853e-02 -5.098875e-03 2.515992e-01 6.317270e-01 -9.856522e-02 -1.296005e-02 6.395014e-01 > Total dipole moment: 28 -1.316112e-01 -5.638615e-02 -1.188244e-02 1.436736e-01 -3.345224e-01 -1.433193e-01 -3.020215e-02 3.651820e-01 > Total dipole moment: 29 -1.871880e-01 -3.674907e-03 -9.716398e-04 1.872265e-01 -4.757844e-01 -9.340684e-03 -2.469663e-03 4.758825e-01 > Total dipole moment: 30 1.409932e-01 2.754499e-02 -6.044808e-03 1.437858e-01 3.583690e-01 7.001239e-02 -1.536437e-02 3.654670e-01 > Total dipole moment: 31 3.887500e-01 -5.395734e-03 -8.750253e-03 3.888859e-01 9.881042e-01 -1.371459e-02 -2.224093e-02 9.884496e-01 > Total dipole moment: 32 2.013639e-01 -3.761353e-02 -6.996297e-03 2.049662e-01 5.118161e-01 -9.560409e-02 -1.778282e-02 5.209722e-01 > Total dipole moment: 33 1.165893e-01 -4.553071e-02 8.564924e-04 1.251673e-01 2.963406e-01 -1.157276e-01 2.176987e-03 3.181436e-01 > Total dipole moment: 34 1.768349e-01 -1.891558e-03 -1.716186e-02 1.776758e-01 4.494696e-01 -4.807863e-03 -4.362110e-02 4.516070e-01 > Total dipole moment: 35 1.053333e-01 -1.520370e-02 -1.178148e-02 1.070751e-01 2.677307e-01 -3.864397e-02 -2.994554e-02 2.721577e-01 > Total dipole moment: 36 1.367673e-01 -3.906635e-02 -1.316997e-02 1.428458e-01 3.476279e-01 -9.929679e-02 -3.347472e-02 3.630779e-01 > Total dipole moment: 37 1.474753e-01 -3.528932e-02 -1.496556e-02 1.523754e-01 3.748448e-01 -8.969653e-02 -3.803868e-02 3.872997e-01 > Total dipole moment: 38 -4.509315e-01 -1.436857e-01 -3.450169e-02 4.745262e-01 -1.146154e+00 -3.652126e-01 -8.769458e-02 1.206126e+00 > Total dipole moment: 39 7.306088e-01 8.120902e-02 -3.027676e-02 7.357314e-01 1.857023e+00 2.064128e-01 -7.695585e-02 1.870043e+00 > Total dipole moment: 40 4.746002e-01 -8.248750e-02 1.844253e-02 4.820681e-01 1.206314e+00 -2.096623e-01 4.687624e-02 1.225295e+00 > Total dipole moment: 41 -1.696974e-01 3.102204e-02 1.201199e-02 1.729274e-01 -4.313279e-01 7.885018e-02 3.053144e-02 4.395376e-01 > Total dipole moment: 42 2.552721e-01 -2.971818e-02 -8.911768e-03 2.571506e-01 6.488371e-01 -7.553610e-02 -2.265146e-02 6.536118e-01 > Total dipole moment: 43 7.413594e-02 -7.364185e-02 -3.052252e-02 1.088618e-01 1.884348e-01 -1.871790e-01 -7.758051e-02 2.766991e-01 > Total dipole moment: 44 1.085346e-01 -7.534975e-02 -3.240287e-02 1.360415e-01 2.758676e-01 -1.915200e-01 -8.235989e-02 3.457832e-01 > Total dipole moment: 45 -2.950846e-01 -1.386842e-01 -5.031729e-02 3.299092e-01 -7.500304e-01 -3.525002e-01 -1.278938e-01 8.385457e-01 > Total dipole moment: 46 4.480771e-01 6.393868e-03 -4.654927e-02 4.505339e-01 1.138899e+00 1.625160e-02 -1.183165e-01 1.145143e+00 > Total dipole moment: 47 -1.093548e-01 -2.289083e-02 -4.424145e-03 1.118125e-01 -2.779524e-01 -5.818269e-02 -1.124506e-02 2.841992e-01 > Total dipole moment: 48 3.155152e-01 -9.922853e-02 9.301082e-04 3.307522e-01 8.019598e-01 -2.522138e-01 2.364100e-03 8.406884e-01 > Total dipole moment: 49 2.022703e-01 -6.425326e-02 -2.532917e-02 2.137365e-01 5.141199e-01 -1.633155e-01 -6.438034e-02 5.432642e-01 < Electronic dipole moment: 0 1.573867e-01 -1.590048e-02 4.849520e-03 1.582621e-01 4.000371e-01 -4.041500e-02 1.232625e-02 4.022623e-01 < Electronic dipole moment: 1 2.553304e-01 -7.736001e-03 1.659721e-02 2.559862e-01 6.489852e-01 -1.966296e-02 4.218592e-02 6.506521e-01 < Electronic dipole moment: 2 1.699147e-01 -1.872181e-02 5.008791e-03 1.710163e-01 4.318801e-01 -4.758612e-02 1.273108e-02 4.346803e-01 < Electronic dipole moment: 3 2.852144e-01 -8.193431e-03 1.474596e-02 2.857128e-01 7.249428e-01 -2.082563e-02 3.748051e-02 7.262097e-01 < Electronic dipole moment: 4 2.033356e-01 -1.868470e-02 3.321393e-03 2.042193e-01 5.168278e-01 -4.749177e-02 8.442140e-03 5.190739e-01 < Electronic dipole moment: 5 2.282400e-01 -3.153908e-02 -5.035720e-03 2.304638e-01 5.801284e-01 -8.016436e-02 -1.279953e-02 5.857808e-01 < Electronic dipole moment: 6 2.489432e-01 -2.960724e-02 -5.313618e-03 2.507539e-01 6.327505e-01 -7.525410e-02 -1.350587e-02 6.373530e-01 < Electronic dipole moment: 7 -1.278018e-01 -1.240665e-02 1.372933e-02 1.291345e-01 -3.248400e-01 -3.153456e-02 3.489648e-02 3.282273e-01 < Electronic dipole moment: 8 5.508983e-01 -1.562202e-04 2.038198e-02 5.512752e-01 1.400244e+00 -3.970722e-04 5.180584e-02 1.401202e+00 < Electronic dipole moment: 9 -7.009419e-02 -1.195444e-02 1.211774e-02 7.213144e-02 -1.781617e-01 -3.038516e-02 3.080024e-02 1.833399e-01 < Electronic dipole moment: 10 1.433251e-02 9.984585e-03 1.380593e-02 2.226469e-02 3.642962e-02 2.537829e-02 3.509117e-02 5.659121e-02 < Electronic dipole moment: 11 4.937154e-01 6.236504e-03 1.393946e-02 4.939515e-01 1.254900e+00 1.585161e-02 3.543057e-02 1.255500e+00 < Electronic dipole moment: 12 4.710171e-01 -6.438514e-03 1.588840e-02 4.713290e-01 1.197206e+00 -1.636507e-02 4.038429e-02 1.197999e+00 < Electronic dipole moment: 13 3.096933e-01 -4.067928e-02 1.690987e-02 3.128109e-01 7.871620e-01 -1.033964e-01 4.298062e-02 7.950862e-01 < Electronic dipole moment: 14 -1.536041e-01 -1.033621e-01 -1.541797e-02 1.857839e-01 -3.904229e-01 -2.627203e-01 -3.918858e-02 4.722157e-01 < Electronic dipole moment: 15 7.200216e-01 6.951583e-02 -1.178671e-02 7.234656e-01 1.830113e+00 1.766917e-01 -2.995883e-02 1.838866e+00 < Electronic dipole moment: 16 3.026255e-01 -2.500188e-02 2.000619e-02 3.043149e-01 7.691975e-01 -6.354846e-02 5.085068e-02 7.734914e-01 < Electronic dipole moment: 17 1.811304e-01 9.484139e-03 1.836840e-02 1.823062e-01 4.603876e-01 2.410628e-02 4.668782e-02 4.633763e-01 < Electronic dipole moment: 18 3.626723e-01 -1.752903e-03 1.009355e-02 3.628170e-01 9.218213e-01 -4.455437e-03 2.565525e-02 9.221890e-01 < Electronic dipole moment: 19 3.290151e-02 2.691622e-02 1.867349e-02 4.642942e-02 8.362731e-02 6.841422e-02 4.746328e-02 1.180118e-01 < Electronic dipole moment: 20 3.779823e-01 -2.800739e-02 1.604133e-02 3.793578e-01 9.607354e-01 -7.118770e-02 4.077301e-02 9.642316e-01 < Electronic dipole moment: 21 1.461812e-02 -4.441667e-02 9.328588e-03 4.768179e-02 3.715555e-02 -1.128959e-01 2.371091e-02 1.211950e-01 < Electronic dipole moment: 22 6.784542e-02 2.776975e-03 -1.044295e-02 6.870056e-02 1.724459e-01 7.058367e-03 -2.654335e-02 1.746194e-01 < Electronic dipole moment: 23 7.708836e-02 -4.160401e-02 8.407005e-03 8.800106e-02 1.959391e-01 -1.057469e-01 2.136848e-02 2.236764e-01 < Electronic dipole moment: 24 1.227505e-01 -3.618081e-04 -9.850782e-03 1.231457e-01 3.120007e-01 -9.196246e-04 -2.503819e-02 3.130051e-01 < Electronic dipole moment: 25 1.493539e-01 -2.191383e-02 -4.074818e-04 1.509536e-01 3.796199e-01 -5.569940e-02 -1.035716e-03 3.836858e-01 < Electronic dipole moment: 26 -2.525300e-01 -2.679044e-02 -3.974340e-03 2.539782e-01 -6.418675e-01 -6.809453e-02 -1.010177e-02 6.455484e-01 < Electronic dipole moment: 27 2.783469e-01 -2.879665e-02 8.619914e-03 2.799653e-01 7.074875e-01 -7.319379e-02 2.190964e-02 7.116009e-01 < Electronic dipole moment: 28 -1.000661e-01 -4.496063e-02 1.817332e-03 1.097177e-01 -2.543427e-01 -1.142785e-01 4.619197e-03 2.788747e-01 < Electronic dipole moment: 29 -1.595749e-01 8.250377e-03 1.296413e-02 1.603131e-01 -4.055990e-01 2.097037e-02 3.295154e-02 4.074753e-01 < Electronic dipole moment: 30 1.656092e-01 3.817105e-02 7.989034e-03 1.701389e-01 4.209367e-01 9.702114e-02 2.030610e-02 4.324501e-01 < Electronic dipole moment: 31 4.171330e-01 4.468295e-03 5.184510e-03 4.171891e-01 1.060247e+00 1.135728e-02 1.317771e-02 1.060389e+00 < Electronic dipole moment: 32 2.310199e-01 -2.703300e-02 6.760431e-03 2.326944e-01 5.871941e-01 -6.871104e-02 1.718330e-02 5.914502e-01 < Electronic dipole moment: 33 1.453828e-01 -3.454467e-02 1.478151e-02 1.501599e-01 3.695264e-01 -8.780381e-02 3.757087e-02 3.816684e-01 < Electronic dipole moment: 34 2.053976e-01 8.878322e-03 -3.408693e-03 2.056176e-01 5.220687e-01 2.256645e-02 -8.664035e-03 5.226280e-01 < Electronic dipole moment: 35 1.328837e-01 -4.178906e-03 2.079350e-03 1.329657e-01 3.377568e-01 -1.062172e-02 5.285182e-03 3.379651e-01 < Electronic dipole moment: 36 1.654437e-01 -2.812445e-02 5.403875e-04 1.678181e-01 4.205161e-01 -7.148525e-02 1.373528e-03 4.265511e-01 < Electronic dipole moment: 37 1.749731e-01 -2.431084e-02 -1.266570e-03 1.766584e-01 4.447372e-01 -6.179201e-02 -3.219301e-03 4.490210e-01 < Electronic dipole moment: 38 -4.229243e-01 -1.325605e-01 -2.128827e-02 4.437233e-01 -1.074966e+00 -3.369352e-01 -5.410941e-02 1.127832e+00 < Electronic dipole moment: 39 7.586068e-01 9.221818e-02 -1.625229e-02 7.643642e-01 1.928187e+00 2.343953e-01 -4.130921e-02 1.942820e+00 < Electronic dipole moment: 40 5.075733e-01 -7.282343e-02 3.212941e-02 5.137764e-01 1.290123e+00 -1.850987e-01 8.166484e-02 1.305890e+00 < Electronic dipole moment: 41 -1.468316e-01 4.299433e-02 2.611845e-02 1.552102e-01 -3.732088e-01 1.092807e-01 6.638649e-02 3.945051e-01 < Electronic dipole moment: 42 2.831950e-01 -1.879049e-02 4.851951e-03 2.838591e-01 7.198099e-01 -4.776066e-02 1.233243e-02 7.214981e-01 < Electronic dipole moment: 43 1.038573e-01 -6.264969e-02 -1.685625e-02 1.224559e-01 2.639789e-01 -1.592397e-01 -4.284432e-02 3.112519e-01 < Electronic dipole moment: 44 1.371054e-01 -6.438343e-02 -1.879185e-02 1.526310e-01 3.484871e-01 -1.636464e-01 -4.776412e-02 3.879495e-01 < Electronic dipole moment: 45 -2.641269e-01 -1.272513e-01 -3.698791e-02 2.955064e-01 -6.713438e-01 -3.234405e-01 -9.401391e-02 7.511025e-01 < Electronic dipole moment: 46 4.754082e-01 1.713192e-02 -3.269638e-02 4.768391e-01 1.208367e+00 4.354502e-02 -8.310593e-02 1.212004e+00 < Electronic dipole moment: 47 -7.937732e-02 -1.206161e-02 9.598404e-03 8.086019e-02 -2.017571e-01 -3.065757e-02 2.439671e-02 2.055261e-01 < Electronic dipole moment: 48 3.438517e-01 -8.843707e-02 1.460764e-02 3.553428e-01 8.739840e-01 -2.247847e-01 3.712892e-02 9.031914e-01 < Electronic dipole moment: 49 2.313496e-01 -5.331592e-02 -1.160099e-02 2.376969e-01 5.880321e-01 -1.355156e-01 -2.948679e-02 6.041653e-01 > Electronic dipole moment: 0 1.569303e-01 -1.573422e-02 4.719021e-03 1.577877e-01 3.988772e-01 -3.999241e-02 1.199456e-02 4.010564e-01 > Electronic dipole moment: 1 2.545634e-01 -7.424888e-03 1.630914e-02 2.551934e-01 6.470358e-01 -1.887219e-02 4.145372e-02 6.486369e-01 > Electronic dipole moment: 2 1.689773e-01 -1.857326e-02 4.869587e-03 1.700648e-01 4.294977e-01 -4.720853e-02 1.237726e-02 4.322616e-01 > Electronic dipole moment: 3 2.856574e-01 -7.871901e-03 1.450644e-02 2.861338e-01 7.260688e-01 -2.000838e-02 3.687170e-02 7.272797e-01 > Electronic dipole moment: 4 2.035970e-01 -1.851771e-02 3.228903e-03 2.044629e-01 5.174922e-01 -4.706733e-02 8.207053e-03 5.196930e-01 > Electronic dipole moment: 5 2.271586e-01 -3.143846e-02 -5.114039e-03 2.293808e-01 5.773797e-01 -7.990862e-02 -1.299859e-02 5.830281e-01 > Electronic dipole moment: 6 2.490553e-01 -2.949760e-02 -5.361701e-03 2.508534e-01 6.330357e-01 -7.497544e-02 -1.362809e-02 6.376058e-01 > Electronic dipole moment: 7 -1.271851e-01 -1.316837e-02 1.347070e-02 1.285727e-01 -3.232725e-01 -3.347066e-02 3.423910e-02 3.267992e-01 > Electronic dipole moment: 8 5.493322e-01 1.187155e-03 2.010503e-02 5.497013e-01 1.396264e+00 3.017448e-03 5.110189e-02 1.397202e+00 > Electronic dipole moment: 9 -7.081447e-02 -1.253600e-02 1.186223e-02 7.288726e-02 -1.799925e-01 -3.186335e-02 3.015078e-02 1.852610e-01 > Electronic dipole moment: 10 1.492335e-02 9.676994e-03 1.351906e-02 2.234089e-02 3.793137e-02 2.459647e-02 3.436202e-02 5.678489e-02 > Electronic dipole moment: 11 4.941276e-01 7.262723e-03 1.366635e-02 4.943699e-01 1.255947e+00 1.846000e-02 3.473641e-02 1.256563e+00 > Electronic dipole moment: 12 4.702288e-01 -5.591989e-03 1.565675e-02 4.705226e-01 1.195203e+00 -1.421342e-02 3.979551e-02 1.195950e+00 > Electronic dipole moment: 13 3.079626e-01 -4.025166e-02 1.676988e-02 3.110344e-01 7.827630e-01 -1.023095e-01 4.262480e-02 7.905707e-01 > Electronic dipole moment: 14 -1.546019e-01 -1.033056e-01 -1.515461e-02 1.865568e-01 -3.929588e-01 -2.625767e-01 -3.851917e-02 4.741802e-01 > Electronic dipole moment: 15 7.197938e-01 6.967384e-02 -1.218170e-02 7.232606e-01 1.829534e+00 1.770933e-01 -3.096279e-02 1.838346e+00 > Electronic dipole moment: 16 2.943080e-01 -2.321564e-02 1.974247e-02 2.958816e-01 7.480565e-01 -5.900829e-02 5.018038e-02 7.520562e-01 > Electronic dipole moment: 17 1.892598e-01 8.134974e-03 1.809061e-02 1.902964e-01 4.810506e-01 2.067705e-02 4.598176e-02 4.836853e-01 > Electronic dipole moment: 18 3.626604e-01 -1.432862e-03 9.828366e-03 3.627963e-01 9.217909e-01 -3.641972e-03 2.498122e-02 9.221365e-01 > Electronic dipole moment: 19 3.465566e-02 2.674228e-02 1.827224e-02 4.743458e-02 8.808592e-02 6.797211e-02 4.644342e-02 1.205667e-01 > Electronic dipole moment: 20 3.769727e-01 -2.756855e-02 1.588353e-02 3.783130e-01 9.581691e-01 -7.007228e-02 4.037190e-02 9.615758e-01 > Electronic dipole moment: 21 1.311415e-02 -4.438756e-02 9.173043e-03 4.718454e-02 3.333284e-02 -1.128220e-01 2.331556e-02 1.199312e-01 > Electronic dipole moment: 22 6.658566e-02 2.970073e-03 -1.042721e-02 6.746257e-02 1.692439e-01 7.549175e-03 -2.650333e-02 1.714728e-01 > Electronic dipole moment: 23 7.676336e-02 -4.153281e-02 8.285436e-03 8.767118e-02 1.951130e-01 -1.055659e-01 2.105948e-02 2.228380e-01 > Electronic dipole moment: 24 1.225714e-01 -1.310035e-04 -9.804078e-03 1.229629e-01 3.115455e-01 -3.329779e-04 -2.491949e-02 3.125407e-01 > Electronic dipole moment: 25 1.488094e-01 -2.189268e-02 -5.403215e-04 1.504122e-01 3.782358e-01 -5.564564e-02 -1.373361e-03 3.823096e-01 > Electronic dipole moment: 26 -2.541585e-01 -2.736569e-02 -4.049468e-03 2.556596e-01 -6.460067e-01 -6.955666e-02 -1.029272e-02 6.498221e-01 > Electronic dipole moment: 27 2.764067e-01 -2.772719e-02 8.616994e-03 2.779275e-01 7.025558e-01 -7.047551e-02 2.190222e-02 7.064214e-01 > Electronic dipole moment: 28 -1.037450e-01 -4.533481e-02 1.833432e-03 1.132327e-01 -2.636936e-01 -1.152296e-01 4.660121e-03 2.878088e-01 > Electronic dipole moment: 29 -1.593218e-01 7.376432e-03 1.274423e-02 1.600008e-01 -4.049556e-01 1.874902e-02 3.239261e-02 4.066815e-01 > Electronic dipole moment: 30 1.688594e-01 3.859633e-02 7.671060e-03 1.733840e-01 4.291978e-01 9.810210e-02 1.949789e-02 4.406983e-01 > Electronic dipole moment: 31 4.166162e-01 5.655605e-03 4.965616e-03 4.166842e-01 1.058933e+00 1.437512e-02 1.262134e-02 1.059106e+00 > Electronic dipole moment: 32 2.292301e-01 -2.656219e-02 6.719571e-03 2.308617e-01 5.826449e-01 -6.751438e-02 1.707945e-02 5.867921e-01 > Electronic dipole moment: 33 1.444555e-01 -3.447937e-02 1.457236e-02 1.492266e-01 3.671694e-01 -8.763784e-02 3.703926e-02 3.792962e-01 > Electronic dipole moment: 34 2.047011e-01 9.159781e-03 -3.445990e-03 2.049349e-01 5.202984e-01 2.328185e-02 -8.758834e-03 5.208927e-01 > Electronic dipole moment: 35 1.331995e-01 -4.152365e-03 1.934388e-03 1.332783e-01 3.385595e-01 -1.055426e-02 4.916724e-03 3.387596e-01 > Electronic dipole moment: 36 1.646335e-01 -2.801501e-02 5.459027e-04 1.670010e-01 4.184567e-01 -7.120708e-02 1.387547e-03 4.244743e-01 > Electronic dipole moment: 37 1.753415e-01 -2.423798e-02 -1.249696e-03 1.770132e-01 4.456737e-01 -6.160682e-02 -3.176412e-03 4.499228e-01 > Electronic dipole moment: 38 -4.230653e-01 -1.326343e-01 -2.078583e-02 4.438560e-01 -1.075325e+00 -3.371229e-01 -5.283231e-02 1.128170e+00 > Electronic dipole moment: 39 7.584750e-01 9.226036e-02 -1.656089e-02 7.642451e-01 1.927851e+00 2.345025e-01 -4.209358e-02 1.942518e+00 > Electronic dipole moment: 40 5.024664e-01 -7.143616e-02 3.215840e-02 5.085369e-01 1.277142e+00 -1.815726e-01 8.173851e-02 1.292572e+00 > Electronic dipole moment: 41 -1.418312e-01 4.207338e-02 2.572786e-02 1.501605e-01 -3.604991e-01 1.069399e-01 6.539371e-02 3.816701e-01 > Electronic dipole moment: 42 2.831383e-01 -1.866684e-02 4.804101e-03 2.837936e-01 7.196659e-01 -4.744639e-02 1.221081e-02 7.213316e-01 > Electronic dipole moment: 43 1.020021e-01 -6.259051e-02 -1.680665e-02 1.208490e-01 2.592636e-01 -1.590892e-01 -4.271824e-02 3.071675e-01 > Electronic dipole moment: 44 1.364008e-01 -6.429841e-02 -1.868700e-02 1.519496e-01 3.466964e-01 -1.634303e-01 -4.749762e-02 3.862174e-01 > Electronic dipole moment: 45 -2.672184e-01 -1.276329e-01 -3.660142e-02 2.983882e-01 -6.792016e-01 -3.244105e-01 -9.303154e-02 7.584272e-01 > Electronic dipole moment: 46 4.759433e-01 1.744521e-02 -3.283340e-02 4.773933e-01 1.209727e+00 4.434130e-02 -8.345419e-02 1.213413e+00 > Electronic dipole moment: 47 -8.148866e-02 -1.183949e-02 9.291723e-03 8.286682e-02 -2.071235e-01 -3.009298e-02 2.361721e-02 2.106265e-01 > Electronic dipole moment: 48 3.433814e-01 -8.817719e-02 1.464598e-02 3.548246e-01 8.727887e-01 -2.241241e-01 3.722637e-02 9.018744e-01 > Electronic dipole moment: 49 2.301365e-01 -5.320192e-02 -1.161330e-02 2.364912e-01 5.849487e-01 -1.352258e-01 -2.951807e-02 6.011009e-01 < Transition dipole moment: 0 -> 1 1.807988e-02 2.241151e-02 6.054682e-01 6.061526e-01 4.595449e-02 5.696439e-02 1.538947e+00 1.540686e+00 < Transition dipole moment: 0 -> 2 7.586609e-02 6.062701e-01 -1.938691e-02 6.113059e-01 1.928324e-01 1.540985e+00 -4.927662e-02 1.553785e+00 < Transition dipole moment: 0 -> 3 -4.736337e-03 -9.621166e-03 1.960521e-03 1.090153e-02 -1.203857e-02 -2.445457e-02 4.983149e-03 2.770893e-02 < Transition dipole moment: 0 -> 4 -1.435026e-03 3.726443e-02 -9.446885e-03 3.847000e-02 -3.647473e-03 9.471675e-02 -2.401159e-02 9.778100e-02 < Transition dipole moment: 0 -> 5 7.536674e-01 -6.496039e-02 -6.747981e-03 7.564919e-01 1.915632e+00 -1.651129e-01 -1.715166e-02 1.922811e+00 < Transition dipole moment: 0 -> 6 7.828396e-02 6.208027e-03 9.000725e-03 7.904385e-02 1.989780e-01 1.577923e-02 2.287756e-02 2.009095e-01 < Transition dipole moment: 0 -> 7 -1.424945e-03 -1.813400e-02 3.275680e-02 3.746839e-02 -3.621851e-03 -4.609205e-02 8.325949e-02 9.523517e-02 < Transition dipole moment: 0 -> 8 -1.319456e-03 -3.517089e-03 3.145726e-03 4.899640e-03 -3.353724e-03 -8.939551e-03 7.995640e-03 1.245365e-02 < Transition dipole moment: 0 -> 9 5.895027e-02 1.604975e-01 8.592747e-03 1.711970e-01 1.498367e-01 4.079441e-01 2.184059e-02 4.351395e-01 < Transition dipole moment: 0 -> 10 -3.688041e-02 -4.804681e-02 -1.184099e-01 1.330021e-01 -9.374067e-02 -1.221228e-01 -3.009680e-01 3.380577e-01 < Transition dipole moment: 0 -> 11 1.220924e-01 5.979471e-01 -6.123970e-02 6.133495e-01 3.103279e-01 1.519830e+00 -1.556558e-01 1.558979e+00 < Transition dipole moment: 0 -> 12 -1.170657e-02 -7.634917e-02 -7.372970e-01 7.413320e-01 -2.975515e-02 -1.940603e-01 -1.874022e+00 1.884278e+00 < Transition dipole moment: 0 -> 13 -6.832962e-01 -5.308846e-02 -2.937766e-02 6.859848e-01 -1.736766e+00 -1.349374e-01 -7.467059e-02 1.743600e+00 < Transition dipole moment: 0 -> 14 2.623099e-01 9.129273e-03 -5.043271e-02 2.672701e-01 6.667254e-01 2.320430e-02 -1.281872e-01 6.793329e-01 < Transition dipole moment: 0 -> 15 3.255412e-02 1.753065e-02 1.942916e-02 4.176825e-02 8.274433e-02 4.455847e-02 4.938401e-02 1.061643e-01 < Transition dipole moment: 0 -> 16 -7.739303e-02 3.935178e-02 -9.255320e-03 8.731497e-02 -1.967135e-01 1.000223e-01 -2.352468e-02 2.219326e-01 < Transition dipole moment: 0 -> 17 1.912824e-01 -1.392038e-02 2.980077e-03 1.918114e-01 4.861915e-01 -3.538208e-02 7.574601e-03 4.875361e-01 < Transition dipole moment: 0 -> 18 4.905405e-02 -4.426746e-02 -8.930572e-01 8.954982e-01 1.246830e-01 -1.125167e-01 -2.269925e+00 2.276130e+00 < Transition dipole moment: 0 -> 19 1.366016e-01 1.230463e-02 -4.772192e-02 1.452198e-01 3.472067e-01 3.127526e-02 -1.212970e-01 3.691119e-01 < Transition dipole moment: 0 -> 20 1.819239e-01 -9.654306e-01 6.607649e-02 9.846414e-01 4.624046e-01 -2.453880e+00 1.679497e-01 2.502709e+00 < Transition dipole moment: 0 -> 21 -1.230938e-02 8.630957e-03 5.959078e-03 1.617173e-02 -3.128733e-02 2.193771e-02 1.514647e-02 4.110445e-02 < Transition dipole moment: 0 -> 22 -3.617430e-02 2.793507e-03 7.610546e-03 3.707161e-02 -9.194592e-02 7.100387e-03 1.934408e-02 9.422665e-02 < Transition dipole moment: 0 -> 23 5.405574e-03 -5.598929e-02 8.648097e-01 8.666371e-01 1.373960e-02 -1.423106e-01 2.198128e+00 2.202772e+00 < Transition dipole moment: 0 -> 24 4.182830e-02 8.171691e-01 8.969567e-02 8.231405e-01 1.063170e-01 2.077037e+00 2.279837e-01 2.092215e+00 < Transition dipole moment: 0 -> 25 8.017907e-01 2.084995e-01 3.317094e-03 8.284633e-01 2.037949e+00 5.299530e-01 8.431213e-03 2.105744e+00 < Transition dipole moment: 0 -> 26 -2.019067e-02 6.980159e-02 -1.340145e-01 1.524461e-01 -5.131958e-02 1.774180e-01 -3.406310e-01 3.874794e-01 < Transition dipole moment: 0 -> 27 2.279072e-02 -8.483774e-02 1.301667e-01 1.570357e-01 5.792824e-02 -2.156361e-01 3.308507e-01 3.991451e-01 < Transition dipole moment: 0 -> 28 -8.849230e-02 2.746977e-01 3.443906e-01 4.493268e-01 -2.249250e-01 6.982120e-01 8.753538e-01 1.142075e+00 < Transition dipole moment: 0 -> 29 7.036640e-03 -2.500943e-02 7.187704e-01 7.192398e-01 1.788536e-02 -6.356765e-02 1.826933e+00 1.828126e+00 < Transition dipole moment: 0 -> 30 1.762208e-01 -7.959420e-01 8.816199e-02 8.199695e-01 4.479086e-01 -2.023083e+00 2.240855e-01 2.084155e+00 < Transition dipole moment: 0 -> 31 -8.466823e-03 -4.646499e-02 -2.407032e-01 2.452931e-01 -2.152052e-02 -1.181023e-01 -6.118066e-01 6.234730e-01 < Transition dipole moment: 0 -> 32 7.482020e-02 -1.892500e-02 -1.177088e-02 7.806902e-02 1.901740e-01 -4.810255e-02 -2.991860e-02 1.984317e-01 < Transition dipole moment: 0 -> 33 -2.844564e-03 2.629951e-03 1.844809e-03 4.290864e-03 -7.230163e-03 6.684671e-03 4.689038e-03 1.090629e-02 < Transition dipole moment: 0 -> 34 1.423779e-03 2.000630e-03 2.057427e-03 3.203541e-03 3.618886e-03 5.085094e-03 5.229460e-03 8.142590e-03 < Transition dipole moment: 0 -> 35 1.003520e+00 -1.810755e-02 -4.558601e-03 1.003694e+00 2.550694e+00 -4.602482e-02 -1.158681e-02 2.551136e+00 < Transition dipole moment: 0 -> 36 -8.698686e-03 -5.842120e-03 -3.468111e-03 1.103745e-02 -2.210986e-02 -1.484919e-02 -8.815062e-03 2.805441e-02 < Transition dipole moment: 0 -> 37 1.652098e-01 3.106107e-02 7.190632e-03 1.682581e-01 4.199216e-01 7.894937e-02 1.827677e-02 4.276695e-01 < Transition dipole moment: 0 -> 38 -1.326825e-02 2.134745e-02 2.249724e-01 2.263721e-01 -3.372455e-02 5.425983e-02 5.718229e-01 5.753807e-01 < Transition dipole moment: 0 -> 39 6.916174e-03 1.491687e-02 -2.153077e-01 2.159346e-01 1.757916e-02 3.791490e-02 -5.472577e-01 5.488511e-01 < Transition dipole moment: 0 -> 40 1.062296e-02 -5.062789e-02 -2.848802e-02 5.905589e-02 2.700087e-02 -1.286833e-01 -7.240933e-02 1.501051e-01 < Transition dipole moment: 0 -> 41 -3.791201e-02 3.331428e-01 -1.406849e-02 3.355881e-01 -9.636272e-02 8.467648e-01 -3.575855e-02 8.529801e-01 < Transition dipole moment: 0 -> 42 6.195806e-02 5.639131e-03 3.515953e-03 6.231343e-02 1.574817e-01 1.433324e-02 8.936664e-03 1.583850e-01 < Transition dipole moment: 0 -> 43 7.477075e-01 5.013824e-03 3.704901e-03 7.477335e-01 1.900483e+00 1.274387e-02 9.416920e-03 1.900549e+00 < Transition dipole moment: 0 -> 44 6.046441e-02 3.753193e-03 1.108175e-03 6.059091e-02 1.536852e-01 9.539668e-03 2.816700e-03 1.540068e-01 < Transition dipole moment: 0 -> 45 8.832544e-03 -2.337358e-03 -1.627187e-02 1.866148e-02 2.245009e-02 -5.940973e-03 -4.135898e-02 4.743276e-02 < Transition dipole moment: 0 -> 46 7.413020e-03 -1.556670e-03 -6.259016e-02 6.304684e-02 1.884202e-02 -3.956661e-03 -1.590883e-01 1.602491e-01 < Transition dipole moment: 0 -> 47 3.882400e-03 7.831657e-03 1.962836e-02 2.148675e-02 9.868078e-03 1.990609e-02 4.989033e-02 5.461389e-02 < Transition dipole moment: 0 -> 48 1.904274e-02 -6.260543e-02 8.588625e-04 6.544313e-02 4.840182e-02 -1.591272e-01 2.183011e-03 1.663399e-01 < Transition dipole moment: 0 -> 49 9.879218e-02 1.013667e-02 3.099576e-03 9.935922e-02 2.511047e-01 2.576486e-02 7.878339e-03 2.525460e-01 > Transition dipole moment: 0 -> 1 1.787904e-02 2.144830e-02 6.055649e-01 6.062083e-01 4.544399e-02 5.451614e-02 1.539193e+00 1.540828e+00 > Transition dipole moment: 0 -> 2 7.596704e-02 6.062441e-01 -1.848026e-02 6.112646e-01 1.930890e-01 1.540919e+00 -4.697215e-02 1.553680e+00 > Transition dipole moment: 0 -> 3 -4.654498e-03 -9.532165e-03 2.261282e-03 1.084619e-02 -1.183056e-02 -2.422835e-02 5.747606e-03 2.756828e-02 > Transition dipole moment: 0 -> 4 -1.408917e-03 3.765350e-02 -9.317533e-03 3.881479e-02 -3.581111e-03 9.570568e-02 -2.368281e-02 9.865737e-02 > Transition dipole moment: 0 -> 5 7.535102e-01 -6.495319e-02 -6.748124e-03 7.563346e-01 1.915232e+00 -1.650946e-01 -1.715202e-02 1.922411e+00 > Transition dipole moment: 0 -> 6 7.946395e-02 6.222585e-03 8.921759e-03 8.020497e-02 2.019773e-01 1.581624e-02 2.267686e-02 2.038608e-01 > Transition dipole moment: 0 -> 7 -1.389793e-03 -1.786610e-02 3.296859e-02 3.752409e-02 -3.532503e-03 -4.541112e-02 8.379781e-02 9.537673e-02 > Transition dipole moment: 0 -> 8 -1.350002e-03 -3.623042e-03 3.158552e-03 4.992533e-03 -3.431365e-03 -9.208856e-03 8.028239e-03 1.268976e-02 > Transition dipole moment: 0 -> 9 5.954524e-02 1.628750e-01 8.261496e-03 1.736149e-01 1.513489e-01 4.139870e-01 2.099863e-02 4.412853e-01 > Transition dipole moment: 0 -> 10 -3.644598e-02 -4.728590e-02 -1.199010e-01 1.339422e-01 -9.263647e-02 -1.201888e-01 -3.047579e-01 3.404471e-01 > Transition dipole moment: 0 -> 11 1.220436e-01 5.973628e-01 -6.133342e-02 6.127795e-01 3.102039e-01 1.518345e+00 -1.558940e-01 1.557530e+00 > Transition dipole moment: 0 -> 12 -1.103475e-02 -7.630433e-02 -7.370674e-01 7.410887e-01 -2.804755e-02 -1.939463e-01 -1.873439e+00 1.883660e+00 > Transition dipole moment: 0 -> 13 -6.829545e-01 -5.304895e-02 -2.981534e-02 6.856602e-01 -1.735897e+00 -1.348370e-01 -7.578305e-02 1.742775e+00 > Transition dipole moment: 0 -> 14 2.628590e-01 9.426709e-03 -5.082501e-02 2.678935e-01 6.681211e-01 2.396031e-02 -1.291843e-01 6.809174e-01 > Transition dipole moment: 0 -> 15 3.190937e-02 1.748953e-02 1.976030e-02 4.140725e-02 8.110554e-02 4.445396e-02 5.022567e-02 1.052468e-01 > Transition dipole moment: 0 -> 16 -7.483527e-02 3.900081e-02 -8.939860e-03 8.486048e-02 -1.902123e-01 9.913019e-02 -2.272286e-02 2.156939e-01 > Transition dipole moment: 0 -> 17 1.927093e-01 -1.446286e-02 3.281012e-03 1.932791e-01 4.898182e-01 -3.676094e-02 8.339503e-03 4.912665e-01 > Transition dipole moment: 0 -> 18 4.838872e-02 -4.312302e-02 -8.930821e-01 8.954310e-01 1.229919e-01 -1.096078e-01 -2.269989e+00 2.275959e+00 > Transition dipole moment: 0 -> 19 1.367341e-01 1.256973e-02 -4.805747e-02 1.454776e-01 3.475435e-01 3.194907e-02 -1.221499e-01 3.697673e-01 > Transition dipole moment: 0 -> 20 1.821265e-01 -9.654732e-01 6.489976e-02 9.846424e-01 4.629195e-01 -2.453989e+00 1.649588e-01 2.502712e+00 > Transition dipole moment: 0 -> 21 -1.214468e-02 8.501777e-03 5.802729e-03 1.591996e-02 -3.086869e-02 2.160937e-02 1.474907e-02 4.046450e-02 > Transition dipole moment: 0 -> 22 -3.626601e-02 2.562365e-03 7.548711e-03 3.713183e-02 -9.217903e-02 6.512883e-03 1.918691e-02 9.437971e-02 > Transition dipole moment: 0 -> 23 5.221699e-03 -5.792680e-02 8.647065e-01 8.666603e-01 1.327224e-02 -1.472353e-01 2.197865e+00 2.202831e+00 > Transition dipole moment: 0 -> 24 4.190164e-02 8.169997e-01 9.152448e-02 8.231773e-01 1.065034e-01 2.076606e+00 2.326321e-01 2.092309e+00 > Transition dipole moment: 0 -> 25 8.017937e-01 2.085829e-01 2.664169e-03 8.284848e-01 2.037957e+00 5.301651e-01 6.771645e-03 2.105799e+00 > Transition dipole moment: 0 -> 26 -2.038248e-02 6.980484e-02 -1.348822e-01 1.532364e-01 -5.180711e-02 1.774263e-01 -3.428365e-01 3.894880e-01 > Transition dipole moment: 0 -> 27 2.257501e-02 -8.350513e-02 1.305101e-01 1.565747e-01 5.737996e-02 -2.122489e-01 3.317237e-01 3.979732e-01 > Transition dipole moment: 0 -> 28 -8.954637e-02 2.796378e-01 3.411910e-01 4.501413e-01 -2.276042e-01 7.107685e-01 8.672213e-01 1.144145e+00 > Transition dipole moment: 0 -> 29 8.067901e-03 -2.671682e-02 7.189117e-01 7.194532e-01 2.050656e-02 -6.790741e-02 1.827292e+00 1.828668e+00 > Transition dipole moment: 0 -> 30 1.757325e-01 -7.943190e-01 8.777080e-02 8.182471e-01 4.466674e-01 -2.018958e+00 2.230912e-01 2.079777e+00 > Transition dipole moment: 0 -> 31 -8.528408e-03 -4.619950e-02 -2.443534e-01 2.488286e-01 -2.167706e-02 -1.174274e-01 -6.210844e-01 6.324594e-01 > Transition dipole moment: 0 -> 32 7.440471e-02 -1.898175e-02 -1.167956e-02 7.767097e-02 1.891180e-01 -4.824681e-02 -2.968649e-02 1.974200e-01 > Transition dipole moment: 0 -> 33 -2.388131e-03 2.640586e-03 1.659676e-03 3.928153e-03 -6.070025e-03 6.711703e-03 4.218476e-03 9.984372e-03 > Transition dipole moment: 0 -> 34 1.567509e-03 1.981126e-03 2.095032e-03 3.281936e-03 3.984212e-03 5.035521e-03 5.325042e-03 8.341852e-03 > Transition dipole moment: 0 -> 35 1.003532e+00 -1.812987e-02 -4.603328e-03 1.003706e+00 2.550724e+00 -4.608153e-02 -1.170050e-02 2.551167e+00 > Transition dipole moment: 0 -> 36 -8.639604e-03 -5.878833e-03 -3.431869e-03 1.099914e-02 -2.195969e-02 -1.494250e-02 -8.722943e-03 2.795704e-02 > Transition dipole moment: 0 -> 37 1.651681e-01 3.109686e-02 7.077959e-03 1.682190e-01 4.198156e-01 7.904035e-02 1.799038e-02 4.275701e-01 > Transition dipole moment: 0 -> 38 -1.310439e-02 2.091295e-02 2.250415e-01 2.263908e-01 -3.330804e-02 5.315543e-02 5.719987e-01 5.754280e-01 > Transition dipole moment: 0 -> 39 6.879228e-03 1.506954e-02 -2.152844e-01 2.159207e-01 1.748526e-02 3.830295e-02 -5.471984e-01 5.488159e-01 > Transition dipole moment: 0 -> 40 1.036396e-02 -4.866352e-02 -2.838073e-02 5.728015e-02 2.634257e-02 -1.236904e-01 -7.213664e-02 1.455917e-01 > Transition dipole moment: 0 -> 41 -3.804236e-02 3.334714e-01 -1.340557e-02 3.359020e-01 -9.669406e-02 8.476000e-01 -3.407357e-02 8.537778e-01 > Transition dipole moment: 0 -> 42 6.200779e-02 5.639083e-03 3.525550e-03 6.236340e-02 1.576081e-01 1.433312e-02 8.961056e-03 1.585120e-01 > Transition dipole moment: 0 -> 43 7.475400e-01 5.005394e-03 3.670717e-03 7.475658e-01 1.900058e+00 1.272245e-02 9.330035e-03 1.900123e+00 > Transition dipole moment: 0 -> 44 6.234561e-02 3.756248e-03 1.117051e-03 6.246865e-02 1.584668e-01 9.547431e-03 2.839262e-03 1.587795e-01 > Transition dipole moment: 0 -> 45 8.706555e-03 -2.289068e-03 -1.640446e-02 1.871230e-02 2.212986e-02 -5.818232e-03 -4.169598e-02 4.756193e-02 > Transition dipole moment: 0 -> 46 7.320067e-03 -1.467844e-03 -6.258805e-02 6.303175e-02 1.860576e-02 -3.730887e-03 -1.590830e-01 1.602108e-01 > Transition dipole moment: 0 -> 47 3.989132e-03 7.641623e-03 1.955959e-02 2.137487e-02 1.013937e-02 1.942307e-02 4.971553e-02 5.432952e-02 > Transition dipole moment: 0 -> 48 1.914003e-02 -6.263514e-02 6.746008e-04 6.549776e-02 4.864912e-02 -1.592027e-01 1.714665e-03 1.664787e-01 > Transition dipole moment: 0 -> 49 9.880062e-02 1.014751e-02 3.078470e-03 9.936806e-02 2.511262e-01 2.579240e-02 7.824692e-03 2.525685e-01 < Core kinetic: 4.912426e-02 1.336750e+00 < Core repulsion: 2.661253e+01 7.241697e+02 > Core kinetic: 4.914563e-02 1.337331e+00 > Core repulsion: 2.661248e+01 7.241681e+02 < (inc. core rep.): -4.962114e+00 -1.350271e+02 < Total: -4.912990e+00 -1.336903e+02 < Error: 2.472993e-05 6.729411e-04 > (inc. core rep.): -4.962132e+00 -1.350276e+02 > Total: -4.912987e+00 -1.336902e+02 > Error: 9.999311e-02 2.720973e+00 < Atom coordinates: 0 C -1.558525e-03 3.785393e-02 -1.021888e-05 -8.247361e-04 2.003143e-02 -5.407600e-06 < Atom coordinates: 1 C 2.824432e+00 -2.846395e-02 3.763230e-03 1.494625e+00 -1.506247e-02 1.991416e-03 < Atom coordinates: 2 H -6.674859e-01 1.978546e+00 1.855722e-03 -3.532183e-01 1.047001e+00 9.820059e-04 < Atom coordinates: 3 H -7.012075e-01 -9.889352e-01 -1.746840e+00 -3.710630e-01 -5.233219e-01 -9.243879e-01 < Atom coordinates: 4 H -7.050673e-01 -9.897720e-01 1.712247e+00 -3.731056e-01 -5.237648e-01 9.060822e-01 < Atom coordinates: 5 H 3.505436e+00 9.882706e-01 -1.710721e+00 1.854997e+00 5.229703e-01 -9.052747e-01 < Atom coordinates: 6 H 3.463854e+00 9.958689e-01 1.728439e+00 1.832992e+00 5.269911e-01 9.146506e-01 < Atom coordinates: 7 H 3.520930e+00 -1.976287e+00 2.737818e-05 1.863196e+00 -1.045806e+00 1.448791e-05 > Atom coordinates: 0 C -1.544672e-03 3.786737e-02 -5.597596e-05 -8.174053e-04 2.003855e-02 -2.962120e-05 > Atom coordinates: 1 C 2.824440e+00 -2.845463e-02 3.781323e-03 1.494629e+00 -1.505754e-02 2.000990e-03 > Atom coordinates: 2 H -6.674605e-01 1.978553e+00 1.954975e-03 -3.532049e-01 1.047005e+00 1.034528e-03 > Atom coordinates: 3 H -7.012248e-01 -9.889832e-01 -1.746816e+00 -3.710722e-01 -5.233473e-01 -9.243753e-01 > Atom coordinates: 4 H -7.051568e-01 -9.899168e-01 1.712550e+00 -3.731529e-01 -5.238414e-01 9.062424e-01 > Atom coordinates: 5 H 3.505354e+00 9.881755e-01 -1.710716e+00 1.854953e+00 5.229200e-01 -9.052717e-01 > Atom coordinates: 6 H 3.463813e+00 9.957914e-01 1.728386e+00 1.832971e+00 5.269501e-01 9.146224e-01 > Atom coordinates: 7 H 3.520869e+00 -1.976200e+00 -2.065419e-05 1.863163e+00 -1.045760e+00 -1.092973e-05 < Center of Mass: 1.409688e+00 4.008523e-03 9.965621e-04 7.459748e-01 2.121219e-03 5.273579e-04 > Center of Mass: 1.409688e+00 4.008519e-03 9.965661e-04 7.459748e-01 2.121217e-03 5.273600e-04 < Atom momenta: 0 C -9.906610e-02 3.809604e-03 -6.383149e-04 -8.254553e+00 3.174303e-01 -5.318675e-02 < Atom momenta: 1 C 9.908371e-02 -7.510486e-03 -1.030132e-03 8.256020e+00 -6.258013e-01 -8.583441e-02 < Atom momenta: 2 H -3.232982e-02 5.922868e-02 -1.817894e-04 -2.693840e+00 4.935152e+00 -1.514736e-02 < Atom momenta: 3 H -2.977521e-02 -2.834103e-02 -4.405927e-02 -2.480980e+00 -2.361479e+00 -3.671181e+00 < Atom momenta: 4 H -3.120451e-02 -2.977247e-02 4.499916e-02 -2.600075e+00 -2.480752e+00 3.749496e+00 < Atom momenta: 5 H 3.111822e-02 2.982549e-02 -4.592408e-02 2.592885e+00 2.485170e+00 -3.826564e+00 < Atom momenta: 6 H 3.006715e-02 3.003375e-02 4.668773e-02 2.505306e+00 2.502523e+00 3.890194e+00 < Atom momenta: 7 H 3.210655e-02 -5.727355e-02 1.466992e-04 2.675236e+00 -4.772244e+00 1.222352e-02 > Atom momenta: 0 C -9.862894e-02 4.232767e-03 -2.095432e-03 -8.218127e+00 3.526898e-01 -1.745991e-01 > Atom momenta: 1 C 9.935353e-02 -7.213323e-03 -4.456074e-04 8.278503e+00 -6.010407e-01 -3.712965e-02 > Atom momenta: 2 H -3.226229e-02 5.924801e-02 8.693372e-05 -2.688213e+00 4.936762e+00 7.243638e-03 > Atom momenta: 3 H -2.982281e-02 -2.847140e-02 -4.399492e-02 -2.484946e+00 -2.372342e+00 -3.665819e+00 > Atom momenta: 4 H -3.143840e-02 -3.015291e-02 4.579919e-02 -2.619563e+00 -2.512451e+00 3.816157e+00 > Atom momenta: 5 H 3.089676e-02 2.957111e-02 -4.591198e-02 2.574432e+00 2.463974e+00 -3.825556e+00 > Atom momenta: 6 H 2.995934e-02 2.982900e-02 4.654649e-02 2.496323e+00 2.485462e+00 3.878426e+00 > Atom momenta: 7 H 3.194280e-02 -5.704326e-02 1.532476e-05 2.661592e+00 -4.753054e+00 1.276916e-03 < Energy of MO: 0 occ -1.382834e+00 -3.762912e+01 < Energy of MO: 1 occ -9.483738e-01 -2.580677e+01 < Energy of MO: 2 occ -6.885512e-01 -1.873658e+01 < Energy of MO: 3 occ -6.814889e-01 -1.854440e+01 < Energy of MO: 4 occ -5.646326e-01 -1.536456e+01 < Energy of MO: 5 occ -4.968232e-01 -1.351936e+01 < Energy of MO: 6 occ -4.883630e-01 -1.328914e+01 < Energy of MO: 7 unocc 1.371690e-01 3.732589e+00 < Energy of MO: 8 unocc 1.618090e-01 4.403083e+00 < Energy of MO: 9 unocc 2.484445e-01 6.760572e+00 < Energy of MO: 10 unocc 2.535387e-01 6.899194e+00 < Energy of MO: 11 unocc 2.586363e-01 7.037909e+00 < Energy of MO: 12 unocc 2.609540e-01 7.100976e+00 < Energy of MO: 13 unocc 3.405706e-01 9.267471e+00 > Energy of MO: 0 occ -1.382832e+00 -3.762908e+01 > Energy of MO: 1 occ -9.483628e-01 -2.580647e+01 > Energy of MO: 2 occ -6.885550e-01 -1.873669e+01 > Energy of MO: 3 occ -6.814885e-01 -1.854440e+01 > Energy of MO: 4 occ -5.646281e-01 -1.536443e+01 > Energy of MO: 5 occ -4.968197e-01 -1.351926e+01 > Energy of MO: 6 occ -4.883633e-01 -1.328915e+01 > Energy of MO: 7 unocc 1.371662e-01 3.732511e+00 > Energy of MO: 8 unocc 1.618046e-01 4.402963e+00 > Energy of MO: 9 unocc 2.484106e-01 6.759650e+00 > Energy of MO: 10 unocc 2.535633e-01 6.899862e+00 > Energy of MO: 11 unocc 2.586448e-01 7.038139e+00 > Energy of MO: 12 unocc 2.609458e-01 7.100754e+00 > Energy of MO: 13 unocc 3.405685e-01 9.267414e+00 < Electronic energy(SCF): -5.414361e+00 -1.473334e+02 > Electronic energy(SCF): -5.414384e+00 -1.473341e+02 < Core repulsion energy: 2.655647e+01 7.226442e+02 > Core repulsion energy: 2.655640e+01 7.226423e+02 < Total Dipole moment(SCF): 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 > Total Dipole moment(SCF): 1.288631e-01 -2.671144e-02 -8.923889e-03 1.319047e-01 3.275374e-01 -6.789372e-02 -2.268227e-02 3.352683e-01 < Electronic Dipole moment(SCF): 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 > Electronic Dipole moment(SCF): 1.567746e-01 -1.587403e-02 4.621088e-03 1.576439e-01 3.984813e-01 -4.034778e-02 1.174564e-02 4.006909e-01 < Core Dipole moment: -2.769017e-02 -1.061228e-02 -1.381832e-02 3.271562e-02 -7.038140e-02 -2.697373e-02 -3.512268e-02 8.315483e-02 > Core Dipole moment: -2.791144e-02 -1.083741e-02 -1.354498e-02 3.286281e-02 -7.094382e-02 -2.754594e-02 -3.442790e-02 8.352895e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.004918e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.109657e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.273621e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 1.168565e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 1.432381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.522947e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 1.541167e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 2.175894e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.003776e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -5.110621e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.274134e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.169817e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.428205e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.523226e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.542783e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 2.176232e-02 < Excitation energies: 1 4.250647e-01 1.156669e+01 9.850148e-01 (6 -> 7) < Excitation energies: 2 4.330299e-01 1.178344e+01 9.847772e-01 (5 -> 7) < Excitation energies: 3 4.473106e-01 1.217204e+01 9.815356e-01 (6 -> 8) < Excitation energies: 4 4.540691e-01 1.235595e+01 9.780867e-01 (5 -> 8) < Excitation energies: 5 4.963950e-01 1.350770e+01 9.919820e-01 (4 -> 7) < Excitation energies: 6 5.067381e-01 1.378916e+01 9.546059e-01 (4 -> 8) < Excitation energies: 7 5.140049e-01 1.398690e+01 6.826512e-01 (6 -> 12) < Excitation energies: 8 5.177477e-01 1.408875e+01 -7.013659e-01 (6 -> 11) < Excitation energies: 9 5.323458e-01 1.448598e+01 -6.301567e-01 (6 -> 9) < Excitation energies: 10 5.346827e-01 1.454957e+01 6.656639e-01 (6 -> 12) < Excitation energies: 11 5.368802e-01 1.460937e+01 6.264510e-01 (6 -> 10) < Excitation energies: 12 5.438300e-01 1.479849e+01 6.384327e-01 (6 -> 11) < Excitation energies: 13 5.703423e-01 1.551993e+01 6.783310e-01 (5 -> 11) < Excitation energies: 14 5.727865e-01 1.558644e+01 8.771400e-01 (4 -> 9) < Excitation energies: 15 5.767395e-01 1.569401e+01 8.844369e-01 (4 -> 10) < Excitation energies: 16 5.827954e-01 1.585880e+01 -6.842935e-01 (4 -> 11) < Excitation energies: 17 5.832581e-01 1.587139e+01 7.103478e-01 (4 -> 12) < Excitation energies: 18 5.992498e-01 1.630655e+01 7.935927e-01 (6 -> 13) < Excitation energies: 19 6.032571e-01 1.641559e+01 6.519427e-01 (5 -> 12) < Excitation energies: 20 6.127487e-01 1.667387e+01 7.732106e-01 (5 -> 13) < Excitation energies: 21 6.156582e-01 1.675305e+01 9.851752e-01 (3 -> 7) < Excitation energies: 22 6.226554e-01 1.694345e+01 9.836885e-01 (2 -> 7) < Excitation energies: 23 6.490809e-01 1.766253e+01 9.451999e-01 (3 -> 8) < Excitation energies: 24 6.552197e-01 1.782958e+01 9.430867e-01 (2 -> 8) < Excitation energies: 25 7.036136e-01 1.914645e+01 6.873401e-01 (4 -> 13) < Excitation energies: 26 7.197492e-01 1.958553e+01 -6.599491e-01 (2 -> 9) < Excitation energies: 27 7.233971e-01 1.968480e+01 -6.971739e-01 (3 -> 11) < Excitation energies: 28 7.324467e-01 1.993105e+01 6.076907e-01 (3 -> 9) < Excitation energies: 29 7.333408e-01 1.995538e+01 7.537847e-01 (3 -> 12) < Excitation energies: 30 7.344333e-01 1.998511e+01 6.476901e-01 (2 -> 12) < Excitation energies: 31 7.355672e-01 2.001596e+01 6.638419e-01 (3 -> 11) < Excitation energies: 32 7.802559e-01 2.123201e+01 6.518153e-01 (2 -> 11) < Excitation energies: 33 7.832733e-01 2.131412e+01 9.863225e-01 (3 -> 13) < Excitation energies: 34 7.919658e-01 2.155066e+01 9.518264e-01 (2 -> 13) < Excitation energies: 35 8.207833e-01 2.233483e+01 5.805965e-01 (4 -> 13) < Excitation energies: 36 9.026366e-01 2.456219e+01 9.091001e-01 (1 -> 7) < Excitation energies: 37 9.558846e-01 2.601115e+01 8.836987e-01 (1 -> 8) < Excitation energies: 38 9.967996e-01 2.712451e+01 9.951272e-01 (1 -> 9) < Excitation energies: 39 1.001884e+00 2.726286e+01 9.948020e-01 (1 -> 10) < Excitation energies: 40 1.007437e+00 2.741397e+01 9.906498e-01 (1 -> 11) < Excitation energies: 41 1.010008e+00 2.748395e+01 9.899830e-01 (1 -> 12) < Excitation energies: 42 1.082549e+00 2.945790e+01 9.739056e-01 (1 -> 13) < Excitation energies: 43 1.342547e+00 3.653286e+01 9.737131e-01 (0 -> 7) < Excitation energies: 44 1.348208e+00 3.668691e+01 9.927295e-01 (0 -> 8) < Excitation energies: 45 1.426916e+00 3.882868e+01 8.965888e-01 (0 -> 9) < Excitation energies: 46 1.434287e+00 3.902924e+01 8.882785e-01 (0 -> 10) < Excitation energies: 47 1.437392e+00 3.911373e+01 9.024894e-01 (0 -> 12) < Excitation energies: 48 1.441398e+00 3.922274e+01 9.126902e-01 (0 -> 11) < Excitation energies: 49 1.543896e+00 4.201187e+01 9.837226e-01 (0 -> 13) > Excitation energies: 1 4.250652e-01 1.156671e+01 9.850147e-01 (6 -> 7) > Excitation energies: 2 4.330228e-01 1.178324e+01 9.847779e-01 (5 -> 7) > Excitation energies: 3 4.473083e-01 1.217198e+01 9.815424e-01 (6 -> 8) > Excitation energies: 4 4.540618e-01 1.235575e+01 9.780892e-01 (5 -> 8) > Excitation energies: 5 4.963854e-01 1.350744e+01 9.919480e-01 (4 -> 7) > Excitation energies: 6 5.067306e-01 1.378895e+01 9.545759e-01 (4 -> 8) > Excitation energies: 7 5.139856e-01 1.398637e+01 6.815198e-01 (6 -> 12) > Excitation energies: 8 5.177614e-01 1.408912e+01 -7.003072e-01 (6 -> 11) > Excitation energies: 9 5.323305e-01 1.448557e+01 -6.325020e-01 (6 -> 9) > Excitation energies: 10 5.346740e-01 1.454934e+01 6.668285e-01 (6 -> 12) > Excitation energies: 11 5.368858e-01 1.460952e+01 6.283476e-01 (6 -> 10) > Excitation energies: 12 5.438364e-01 1.479866e+01 6.392357e-01 (6 -> 11) > Excitation energies: 13 5.703384e-01 1.551982e+01 6.795356e-01 (5 -> 11) > Excitation energies: 14 5.727586e-01 1.558568e+01 8.772438e-01 (4 -> 9) > Excitation energies: 15 5.767550e-01 1.569443e+01 8.846108e-01 (4 -> 10) > Excitation energies: 16 5.827988e-01 1.585889e+01 -6.767704e-01 (4 -> 11) > Excitation energies: 17 5.832364e-01 1.587080e+01 7.024193e-01 (4 -> 12) > Excitation energies: 18 5.992459e-01 1.630644e+01 7.936050e-01 (6 -> 13) > Excitation energies: 19 6.032572e-01 1.641560e+01 6.528730e-01 (5 -> 12) > Excitation energies: 20 6.127448e-01 1.667377e+01 7.731944e-01 (5 -> 13) > Excitation energies: 21 6.156577e-01 1.675303e+01 9.851610e-01 (3 -> 7) > Excitation energies: 22 6.226568e-01 1.694349e+01 9.836824e-01 (2 -> 7) > Excitation energies: 23 6.490758e-01 1.766239e+01 9.451968e-01 (3 -> 8) > Excitation energies: 24 6.552182e-01 1.782954e+01 9.431007e-01 (2 -> 8) > Excitation energies: 25 7.036077e-01 1.914629e+01 6.873253e-01 (4 -> 13) > Excitation energies: 26 7.197399e-01 1.958528e+01 -6.620399e-01 (2 -> 9) > Excitation energies: 27 7.234032e-01 1.968496e+01 -6.970941e-01 (3 -> 11) > Excitation energies: 28 7.324322e-01 1.993065e+01 6.091833e-01 (3 -> 9) > Excitation energies: 29 7.333343e-01 1.995520e+01 7.531540e-01 (3 -> 12) > Excitation energies: 30 7.344426e-01 1.998536e+01 6.475177e-01 (2 -> 12) > Excitation energies: 31 7.355795e-01 2.001630e+01 6.629704e-01 (3 -> 11) > Excitation energies: 32 7.802562e-01 2.123202e+01 6.532604e-01 (2 -> 11) > Excitation energies: 33 7.832681e-01 2.131398e+01 9.868325e-01 (3 -> 13) > Excitation energies: 34 7.919681e-01 2.155072e+01 9.517756e-01 (2 -> 13) > Excitation energies: 35 8.207783e-01 2.233469e+01 5.805538e-01 (4 -> 13) > Excitation energies: 36 9.026273e-01 2.456194e+01 9.090671e-01 (1 -> 7) > Excitation energies: 37 9.558713e-01 2.601079e+01 8.836656e-01 (1 -> 8) > Excitation energies: 38 9.967542e-01 2.712328e+01 9.951348e-01 (1 -> 9) > Excitation energies: 39 1.001897e+00 2.726323e+01 9.947970e-01 (1 -> 10) > Excitation energies: 40 1.007430e+00 2.741379e+01 9.906759e-01 (1 -> 11) > Excitation energies: 41 1.009994e+00 2.748356e+01 9.900007e-01 (1 -> 12) > Excitation energies: 42 1.082536e+00 2.945753e+01 9.739040e-01 (1 -> 13) > Excitation energies: 43 1.342540e+00 3.653266e+01 9.735551e-01 (0 -> 7) > Excitation energies: 44 1.348205e+00 3.668682e+01 9.925599e-01 (0 -> 8) > Excitation energies: 45 1.426894e+00 3.882808e+01 8.977563e-01 (0 -> 9) > Excitation energies: 46 1.434298e+00 3.902954e+01 8.894837e-01 (0 -> 10) > Excitation energies: 47 1.437393e+00 3.911376e+01 9.066281e-01 (0 -> 12) > Excitation energies: 48 1.441393e+00 3.922262e+01 9.167206e-01 (0 -> 11) > Excitation energies: 49 1.543894e+00 4.201182e+01 9.837216e-01 (0 -> 13) < Total dipole moment: 0 1.296555e-01 -2.669343e-02 -9.035257e-03 1.326828e-01 3.295515e-01 -6.784794e-02 -2.296534e-02 3.372461e-01 < Total dipole moment: 1 2.271584e-01 -1.848968e-02 2.700061e-03 2.279256e-01 5.773791e-01 -4.699609e-02 6.862872e-03 5.793293e-01 < Total dipole moment: 2 1.417090e-01 -2.965175e-02 -8.844336e-03 1.450479e-01 3.601884e-01 -7.536724e-02 -2.248006e-02 3.686750e-01 < Total dipole moment: 3 2.579075e-01 -1.890942e-02 8.428452e-04 2.586011e-01 6.555355e-01 -4.806296e-02 2.142299e-03 6.572986e-01 < Total dipole moment: 4 1.760561e-01 -2.952569e-02 -1.053966e-02 1.788256e-01 4.474900e-01 -7.504682e-02 -2.678916e-02 4.545294e-01 < Total dipole moment: 5 2.003059e-01 -4.237116e-02 -1.893238e-02 2.056118e-01 5.091269e-01 -1.076968e-01 -4.812133e-02 5.226131e-01 < Total dipole moment: 6 2.224858e-01 -4.027813e-02 -1.922197e-02 2.269179e-01 5.655026e-01 -1.023768e-01 -4.885738e-02 5.767679e-01 < Total dipole moment: 7 -1.414402e-01 -2.542136e-02 -2.947613e-04 1.437069e-01 -3.595053e-01 -6.461466e-02 -7.492088e-04 3.652666e-01 < Total dipole moment: 8 5.082863e-01 -8.209752e-03 6.860894e-03 5.083989e-01 1.291935e+00 -2.086711e-02 1.743866e-02 1.292221e+00 < Total dipole moment: 9 -8.336385e-02 -2.344020e-02 -2.005834e-03 8.661984e-02 -2.118898e-01 -5.957906e-02 -5.098324e-03 2.201657e-01 < Total dipole moment: 10 4.367665e-03 -1.374832e-03 -4.081085e-04 4.597087e-03 1.110150e-02 -3.494474e-03 -1.037309e-03 1.168463e-02 < Total dipole moment: 11 4.500944e-01 -4.085653e-03 8.772689e-05 4.501130e-01 1.144026e+00 -1.038470e-02 2.229796e-04 1.144073e+00 < Total dipole moment: 12 4.262833e-01 -1.713231e-02 2.098214e-03 4.266326e-01 1.083504e+00 -4.354599e-02 5.333130e-03 1.084392e+00 < Total dipole moment: 13 2.847585e-01 -5.032732e-02 4.170029e-03 2.892017e-01 7.237841e-01 -1.279193e-01 1.059916e-02 7.350776e-01 < Total dipole moment: 14 -1.939371e-01 -1.159121e-01 -2.996185e-02 2.279143e-01 -4.929392e-01 -2.946191e-01 -7.615543e-02 5.793005e-01 < Total dipole moment: 15 6.958226e-01 6.016145e-02 -2.638377e-02 6.989167e-01 1.768605e+00 1.529152e-01 -6.706088e-02 1.776469e+00 < Total dipole moment: 16 2.904763e-01 -3.809458e-02 6.552217e-03 2.930368e-01 7.383172e-01 -9.682678e-02 1.665408e-02 7.448255e-01 < Total dipole moment: 17 1.424529e-01 1.042087e-03 4.359011e-03 1.425233e-01 3.620791e-01 2.648723e-03 1.107950e-02 3.622583e-01 < Total dipole moment: 18 3.267697e-01 -1.387051e-02 -3.777196e-03 3.270857e-01 8.305658e-01 -3.525533e-02 -9.600677e-03 8.313692e-01 < Total dipole moment: 19 1.833394e-02 1.512856e-02 4.434058e-03 2.417990e-02 4.660024e-02 3.845296e-02 1.127025e-02 6.145918e-02 < Total dipole moment: 20 3.451427e-01 -3.786597e-02 2.388114e-03 3.472219e-01 8.772654e-01 -9.624572e-02 6.069982e-03 8.825501e-01 < Total dipole moment: 21 -1.309988e-02 -5.525095e-02 -4.584883e-03 5.696750e-02 -3.329659e-02 -1.404339e-01 -1.165361e-02 1.447970e-01 < Total dipole moment: 22 4.018151e-02 -8.098549e-03 -2.434795e-02 4.767560e-02 1.021312e-01 -2.058446e-02 -6.188633e-02 1.211793e-01 < Total dipole moment: 23 5.002605e-02 -5.241209e-02 -5.473645e-03 7.266081e-02 1.271536e-01 -1.332183e-01 -1.391262e-02 1.846854e-01 < Total dipole moment: 24 9.546333e-02 -1.125785e-02 -2.370918e-02 9.900561e-02 2.426436e-01 -2.861459e-02 -6.026274e-02 2.516472e-01 < Total dipole moment: 25 1.287092e-01 -3.172162e-02 -1.450416e-02 1.333518e-01 3.271463e-01 -8.062834e-02 -3.686591e-02 3.389465e-01 < Total dipole moment: 26 -2.676215e-01 -3.765281e-02 -1.797900e-02 2.708546e-01 -6.802261e-01 -9.570393e-02 -4.569806e-02 6.884439e-01 < Total dipole moment: 27 2.330904e-01 -3.841759e-02 -4.753148e-03 2.362830e-01 5.924568e-01 -9.764781e-02 -1.208130e-02 6.005715e-01 < Total dipole moment: 28 -1.027481e-01 -5.878513e-02 -1.179761e-02 1.189624e-01 -2.611598e-01 -1.494169e-01 -2.998654e-02 3.023723e-01 < Total dipole moment: 29 -1.813418e-01 -5.926066e-03 -1.364928e-03 1.814437e-01 -4.609249e-01 -1.506256e-02 -3.469301e-03 4.611840e-01 < Total dipole moment: 30 1.164943e-01 2.823457e-02 -6.095560e-03 1.200220e-01 2.960991e-01 7.176513e-02 -1.549337e-02 3.050655e-01 < Total dipole moment: 31 3.816331e-01 -3.117206e-03 -9.005612e-03 3.817521e-01 9.700148e-01 -7.923149e-03 -2.288999e-02 9.703171e-01 < Total dipole moment: 32 1.920828e-01 -3.846657e-02 -6.746100e-03 1.960128e-01 4.882259e-01 -9.777228e-02 -1.714688e-02 4.982148e-01 < Total dipole moment: 33 1.172546e-01 -4.554781e-02 8.983112e-04 1.257937e-01 2.980316e-01 -1.157710e-01 2.283280e-03 3.197358e-01 < Total dipole moment: 34 1.769175e-01 -1.569319e-03 -1.745718e-02 1.777836e-01 4.496794e-01 -3.988812e-03 -4.437173e-02 4.518809e-01 < Total dipole moment: 35 1.134022e-01 -1.511764e-02 -1.199453e-02 1.150325e-01 2.882397e-01 -3.842522e-02 -3.048707e-02 2.923835e-01 < Total dipole moment: 36 1.361537e-01 -3.889753e-02 -1.325458e-02 1.422200e-01 3.460682e-01 -9.886768e-02 -3.368979e-02 3.614872e-01 < Total dipole moment: 37 1.486258e-01 -3.489399e-02 -1.512987e-02 1.534149e-01 3.777692e-01 -8.869169e-02 -3.845629e-02 3.899419e-01 < Total dipole moment: 38 -4.522383e-01 -1.445474e-01 -3.521509e-02 4.760814e-01 -1.149475e+00 -3.674030e-01 -8.950784e-02 1.210078e+00 < Total dipole moment: 39 7.320815e-01 8.281229e-02 -3.063962e-02 7.373873e-01 1.860766e+00 2.104879e-01 -7.787816e-02 1.874252e+00 < Total dipole moment: 40 4.599327e-01 -7.914452e-02 1.932851e-02 4.670926e-01 1.169033e+00 -2.011653e-01 4.912818e-02 1.187231e+00 < Total dipole moment: 41 -1.550706e-01 2.798741e-02 1.185494e-02 1.580213e-01 -3.941502e-01 7.113693e-02 3.013227e-02 4.016501e-01 < Total dipole moment: 42 2.551398e-01 -2.953427e-02 -9.006860e-03 2.570013e-01 6.485007e-01 -7.506864e-02 -2.289316e-02 6.532324e-01 < Total dipole moment: 43 7.640952e-02 -7.320531e-02 -3.061982e-02 1.101590e-01 1.942137e-01 -1.860694e-01 -7.782784e-02 2.799963e-01 < Total dipole moment: 44 1.097159e-01 -7.496803e-02 -3.255293e-02 1.368118e-01 2.788700e-01 -1.905498e-01 -8.274131e-02 3.477410e-01 < Total dipole moment: 45 -2.793556e-01 -1.361027e-01 -5.086419e-02 3.148819e-01 -7.100512e-01 -3.459386e-01 -1.292839e-01 8.003502e-01 < Total dipole moment: 46 4.387081e-01 4.840925e-03 -4.716630e-02 4.412628e-01 1.115085e+00 1.230441e-02 -1.198848e-01 1.121578e+00 < Total dipole moment: 47 -1.052238e-01 -2.404008e-02 -4.255750e-03 1.080189e-01 -2.674524e-01 -6.110379e-02 -1.081704e-02 2.745568e-01 < Total dipole moment: 48 3.117621e-01 -9.749449e-02 1.726886e-03 3.266554e-01 7.924203e-01 -2.478063e-01 4.389307e-03 8.302754e-01 < Total dipole moment: 49 2.039538e-01 -6.390936e-02 -2.538787e-02 2.152349e-01 5.183988e-01 -1.624414e-01 -6.452953e-02 5.470728e-01 > Total dipole moment: 0 1.288631e-01 -2.671144e-02 -8.923889e-03 1.319047e-01 3.275374e-01 -6.789372e-02 -2.268227e-02 3.352683e-01 > Total dipole moment: 1 2.259691e-01 -1.832386e-02 2.614517e-03 2.267259e-01 5.743563e-01 -4.657463e-02 6.645441e-03 5.762799e-01 > Total dipole moment: 2 1.403062e-01 -2.969148e-02 -8.744163e-03 1.436797e-01 3.566228e-01 -7.546823e-02 -2.222545e-02 3.651975e-01 > Total dipole moment: 3 2.582539e-01 -1.873375e-02 8.180426e-04 2.589338e-01 6.564160e-01 -4.761646e-02 2.079257e-03 6.581441e-01 > Total dipole moment: 4 1.761723e-01 -2.954548e-02 -1.038125e-02 1.789340e-01 4.477853e-01 -7.509714e-02 -2.638651e-02 4.548050e-01 > Total dipole moment: 5 1.987212e-01 -4.247071e-02 -1.875604e-02 2.040727e-01 5.050991e-01 -1.079498e-01 -4.767311e-02 5.187012e-01 > Total dipole moment: 6 2.224195e-01 -4.037333e-02 -1.900844e-02 2.268518e-01 5.653340e-01 -1.026188e-01 -4.831463e-02 5.765999e-01 > Total dipole moment: 7 -1.408515e-01 -2.665242e-02 -3.298198e-04 1.433513e-01 -3.580088e-01 -6.774371e-02 -8.383186e-04 3.643627e-01 > Total dipole moment: 8 5.061227e-01 -6.711934e-03 6.769020e-03 5.062125e-01 1.286436e+00 -1.706004e-02 1.720514e-02 1.286664e+00 > Total dipole moment: 9 -8.449839e-02 -2.447559e-02 -2.047032e-03 8.799558e-02 -2.147735e-01 -6.221076e-02 -5.203038e-03 2.236625e-01 > Total dipole moment: 10 4.888558e-03 -2.046318e-03 -4.891986e-04 5.322098e-03 1.242548e-02 -5.201223e-03 -1.243419e-03 1.352743e-02 > Total dipole moment: 11 4.504821e-01 -2.957972e-03 1.771525e-05 4.504918e-01 1.145011e+00 -7.518417e-03 4.502768e-05 1.145036e+00 > Total dipole moment: 12 4.250590e-01 -1.623326e-02 2.082087e-03 4.253739e-01 1.080392e+00 -4.126084e-02 5.292137e-03 1.081193e+00 > Total dipole moment: 13 2.822873e-01 -4.988735e-02 4.273605e-03 2.866934e-01 7.175029e-01 -1.268010e-01 1.086242e-02 7.287022e-01 > Total dipole moment: 14 -1.956673e-01 -1.161270e-01 -2.936426e-02 2.294198e-01 -4.973369e-01 -2.951654e-01 -7.463651e-02 5.831270e-01 > Total dipole moment: 15 6.953465e-01 6.013170e-02 -2.660220e-02 6.984485e-01 1.767395e+00 1.528396e-01 -6.761606e-02 1.775279e+00 > Total dipole moment: 16 2.816292e-01 -3.643452e-02 6.501008e-03 2.840506e-01 7.158303e-01 -9.260733e-02 1.652392e-02 7.219848e-01 > Total dipole moment: 17 1.506857e-01 -5.453503e-04 4.276413e-03 1.507474e-01 3.830049e-01 -1.386143e-03 1.086956e-02 3.831616e-01 > Total dipole moment: 18 3.265880e-01 -1.367733e-02 -3.828582e-03 3.268967e-01 8.301040e-01 -3.476430e-02 -9.731287e-03 8.308886e-01 > Total dipole moment: 19 2.061658e-02 1.460266e-02 4.209553e-03 2.561252e-02 5.240212e-02 3.711628e-02 1.069962e-02 6.510055e-02 > Total dipole moment: 20 3.434485e-01 -3.750056e-02 2.460000e-03 3.454985e-01 8.729592e-01 -9.531695e-02 6.252698e-03 8.781698e-01 > Total dipole moment: 21 -1.521388e-02 -5.544275e-02 -4.501583e-03 5.766823e-02 -3.866983e-02 -1.409215e-01 -1.144189e-02 1.465781e-01 > Total dipole moment: 22 3.838197e-02 -8.083961e-03 -2.405471e-02 4.601255e-02 9.755725e-02 -2.054738e-02 -6.114097e-02 1.169523e-01 > Total dipole moment: 23 4.940342e-02 -5.254958e-02 -5.348269e-03 7.232400e-02 1.255710e-01 -1.335677e-01 -1.359395e-02 1.838293e-01 > Total dipole moment: 24 9.501922e-02 -1.119421e-02 -2.337747e-02 9.849096e-02 2.415148e-01 -2.845285e-02 -5.941961e-02 2.503391e-01 > Total dipole moment: 25 1.277610e-01 -3.195337e-02 -1.439982e-02 1.324811e-01 3.247361e-01 -8.121737e-02 -3.660070e-02 3.367334e-01 > Total dipole moment: 26 -2.698511e-01 -3.868592e-02 -1.779975e-02 2.731905e-01 -6.858932e-01 -9.832983e-02 -4.524247e-02 6.943811e-01 > Total dipole moment: 27 2.305700e-01 -3.725614e-02 -4.492219e-03 2.336038e-01 5.860506e-01 -9.469569e-02 -1.141808e-02 5.937617e-01 > Total dipole moment: 28 -1.081505e-01 -5.934590e-02 -1.149842e-02 1.238978e-01 -2.748911e-01 -1.508423e-01 -2.922608e-02 3.149169e-01 > Total dipole moment: 29 -1.807144e-01 -7.354772e-03 -1.331649e-03 1.808689e-01 -4.593304e-01 -1.869397e-02 -3.384716e-03 4.597231e-01 > Total dipole moment: 30 1.205273e-01 2.843953e-02 -6.220998e-03 1.239933e-01 3.063498e-01 7.228608e-02 -1.581220e-02 3.151595e-01 > Total dipole moment: 31 3.806376e-01 -1.759171e-03 -9.020997e-03 3.807485e-01 9.674844e-01 -4.471368e-03 -2.292909e-02 9.677664e-01 > Total dipole moment: 32 1.893789e-01 -3.803614e-02 -6.515097e-03 1.932707e-01 4.813533e-01 -9.667824e-02 -1.655973e-02 4.912453e-01 > Total dipole moment: 33 1.159039e-01 -4.568800e-02 9.099302e-04 1.245871e-01 2.945985e-01 -1.161273e-01 2.312812e-03 3.166689e-01 > Total dipole moment: 34 1.757964e-01 -1.437398e-03 -1.723118e-02 1.766447e-01 4.468300e-01 -3.653502e-03 -4.379731e-02 4.489862e-01 > Total dipole moment: 35 1.136626e-01 -1.534340e-02 -1.190044e-02 1.153093e-01 2.889016e-01 -3.899905e-02 -3.024790e-02 2.930870e-01 > Total dipole moment: 36 1.348848e-01 -3.897815e-02 -1.297227e-02 1.410017e-01 3.428430e-01 -9.907261e-02 -3.297224e-02 3.583907e-01 > Total dipole moment: 37 1.488838e-01 -3.503775e-02 -1.483493e-02 1.536688e-01 3.784249e-01 -8.905710e-02 -3.770665e-02 3.905872e-01 > Total dipole moment: 38 -4.526673e-01 -1.448669e-01 -3.430740e-02 4.765198e-01 -1.150566e+00 -3.682150e-01 -8.720074e-02 1.211193e+00 > Total dipole moment: 39 7.317088e-01 8.263709e-02 -3.074980e-02 7.370022e-01 1.859819e+00 2.100426e-01 -7.815821e-02 1.873273e+00 > Total dipole moment: 40 4.533556e-01 -7.763953e-02 1.961497e-02 4.603737e-01 1.152315e+00 -1.973400e-01 4.985628e-02 1.170153e+00 > Total dipole moment: 41 -1.490734e-01 2.661715e-02 1.166020e-02 1.518793e-01 -3.789069e-01 6.765405e-02 2.963727e-02 3.860387e-01 > Total dipole moment: 42 2.548395e-01 -2.960487e-02 -8.791611e-03 2.567039e-01 6.477375e-01 -7.524810e-02 -2.234605e-02 6.524765e-01 > Total dipole moment: 43 7.386504e-02 -7.335808e-02 -3.028312e-02 1.084183e-01 1.877462e-01 -1.864577e-01 -7.697202e-02 2.755718e-01 > Total dipole moment: 44 1.086271e-01 -7.508813e-02 -3.214668e-02 1.359099e-01 2.761027e-01 -1.908550e-01 -8.170872e-02 3.454485e-01 > Total dipole moment: 45 -2.837487e-01 -1.368659e-01 -5.011412e-02 3.189938e-01 -7.212175e-01 -3.478785e-01 -1.273774e-01 8.108016e-01 > Total dipole moment: 46 4.394525e-01 5.062371e-03 -4.704795e-02 4.419928e-01 1.116977e+00 1.286727e-02 -1.195840e-01 1.123434e+00 > Total dipole moment: 47 -1.072629e-01 -2.414947e-02 -4.370964e-03 1.100347e-01 -2.726351e-01 -6.138184e-02 -1.110989e-02 2.796803e-01 > Total dipole moment: 48 3.101581e-01 -9.723021e-02 2.046491e-03 3.250476e-01 7.883434e-01 -2.471346e-01 5.201663e-03 8.261888e-01 > Total dipole moment: 49 2.022201e-01 -6.399316e-02 -2.512889e-02 2.135874e-01 5.139924e-01 -1.626544e-01 -6.387127e-02 5.428850e-01 < Electronic dipole moment: 0 1.573457e-01 -1.608115e-02 4.783064e-03 1.582376e-01 3.999329e-01 -4.087421e-02 1.215734e-02 4.022000e-01 < Electronic dipole moment: 1 2.548486e-01 -7.877400e-03 1.651838e-02 2.555048e-01 6.477605e-01 -2.002236e-02 4.198555e-02 6.494285e-01 < Electronic dipole moment: 2 1.693992e-01 -1.903946e-02 4.973986e-03 1.705383e-01 4.305698e-01 -4.839350e-02 1.264261e-02 4.334652e-01 < Electronic dipole moment: 3 2.855976e-01 -8.297140e-03 1.466117e-02 2.860940e-01 7.259169e-01 -2.108923e-02 3.726498e-02 7.271787e-01 < Electronic dipole moment: 4 2.037462e-01 -1.891341e-02 3.278657e-03 2.046485e-01 5.178714e-01 -4.807309e-02 8.333517e-03 5.201646e-01 < Electronic dipole moment: 5 2.279961e-01 -3.175888e-02 -5.114063e-03 2.302542e-01 5.795083e-01 -8.072303e-02 -1.299865e-02 5.852478e-01 < Electronic dipole moment: 6 2.501759e-01 -2.966585e-02 -5.403646e-03 2.519866e-01 6.358840e-01 -7.540307e-02 -1.373470e-02 6.404863e-01 < Electronic dipole moment: 7 -1.137501e-01 -1.480908e-02 1.352356e-02 1.155044e-01 -2.891239e-01 -3.764093e-02 3.437347e-02 2.935831e-01 < Electronic dipole moment: 8 5.359765e-01 2.402529e-03 2.067922e-02 5.363806e-01 1.362317e+00 6.106620e-03 5.256133e-02 1.363344e+00 < Electronic dipole moment: 9 -5.567368e-02 -1.282792e-02 1.181249e-02 5.834080e-02 -1.415084e-01 -3.260533e-02 3.002435e-02 1.482876e-01 < Electronic dipole moment: 10 3.205783e-02 9.237449e-03 1.341021e-02 3.595649e-02 8.148290e-02 2.347926e-02 3.408537e-02 9.139229e-02 < Electronic dipole moment: 11 4.777846e-01 6.526628e-03 1.390605e-02 4.780315e-01 1.214408e+00 1.658904e-02 3.534566e-02 1.215035e+00 < Electronic dipole moment: 12 4.539735e-01 -6.520028e-03 1.591654e-02 4.542992e-01 1.153886e+00 -1.657226e-02 4.045581e-02 1.154714e+00 < Electronic dipole moment: 13 3.124487e-01 -3.971504e-02 1.798835e-02 3.154759e-01 7.941655e-01 -1.009456e-01 4.572184e-02 8.018599e-01 < Electronic dipole moment: 14 -1.662470e-01 -1.052998e-01 -1.614352e-02 1.974505e-01 -4.225578e-01 -2.676454e-01 -4.103275e-02 5.018693e-01 < Electronic dipole moment: 15 7.235127e-01 7.077373e-02 -1.256545e-02 7.270746e-01 1.838986e+00 1.798889e-01 -3.193820e-02 1.848040e+00 < Electronic dipole moment: 16 3.181664e-01 -2.748230e-02 2.037054e-02 3.200002e-01 8.086986e-01 -6.985305e-02 5.177676e-02 8.133595e-01 < Electronic dipole moment: 17 1.701430e-01 1.165437e-02 1.817733e-02 1.715077e-01 4.324605e-01 2.962246e-02 4.620218e-02 4.359292e-01 < Electronic dipole moment: 18 3.544598e-01 -3.258229e-03 1.004113e-02 3.546170e-01 9.009472e-01 -8.281593e-03 2.552200e-02 9.013467e-01 < Electronic dipole moment: 19 4.602411e-02 2.574084e-02 1.825238e-02 5.580285e-02 1.169816e-01 6.542670e-02 4.639293e-02 1.418367e-01 < Electronic dipole moment: 20 3.728329e-01 -2.725369e-02 1.620644e-02 3.741788e-01 9.476468e-01 -6.927199e-02 4.119266e-02 9.510678e-01 < Electronic dipole moment: 21 1.459028e-02 -4.463867e-02 9.233439e-03 4.786171e-02 3.708481e-02 -1.134602e-01 2.346906e-02 1.216524e-01 < Electronic dipole moment: 22 6.787168e-02 2.513732e-03 -1.052963e-02 6.872959e-02 1.725126e-01 6.389271e-03 -2.676365e-02 1.746932e-01 < Electronic dipole moment: 23 7.771622e-02 -4.179981e-02 8.344676e-03 8.863785e-02 1.975350e-01 -1.062445e-01 2.121006e-02 2.252950e-01 < Electronic dipole moment: 24 1.231535e-01 -6.455644e-04 -9.890859e-03 1.235517e-01 3.130250e-01 -1.640861e-03 -2.514006e-02 3.140372e-01 < Electronic dipole moment: 25 1.563994e-01 -2.110934e-02 -6.858410e-04 1.578190e-01 3.975277e-01 -5.365461e-02 -1.743234e-03 4.011360e-01 < Electronic dipole moment: 26 -2.399313e-01 -2.704053e-02 -4.160675e-03 2.414861e-01 -6.098447e-01 -6.873019e-02 -1.057538e-02 6.137966e-01 < Electronic dipole moment: 27 2.607806e-01 -2.780531e-02 9.065173e-03 2.624153e-01 6.628382e-01 -7.067407e-02 2.304138e-02 6.669934e-01 < Electronic dipole moment: 28 -7.505797e-02 -4.817285e-02 2.020713e-03 8.920990e-02 -1.907784e-01 -1.224432e-01 5.136140e-03 2.267490e-01 < Electronic dipole moment: 29 -1.536516e-01 4.686215e-03 1.245339e-02 1.542267e-01 -3.905435e-01 1.191117e-02 3.165338e-02 3.920052e-01 < Electronic dipole moment: 30 1.441845e-01 3.884685e-02 7.722761e-03 1.495255e-01 3.664805e-01 9.873887e-02 1.962931e-02 3.800561e-01 < Electronic dipole moment: 31 4.093233e-01 7.495075e-03 4.812710e-03 4.094202e-01 1.040396e+00 1.905058e-02 1.223269e-02 1.040642e+00 < Electronic dipole moment: 32 2.197730e-01 -2.785429e-02 7.072222e-03 2.216440e-01 5.586073e-01 -7.079855e-02 1.797580e-02 5.633629e-01 < Electronic dipole moment: 33 1.449448e-01 -3.493553e-02 1.471663e-02 1.498201e-01 3.684130e-01 -8.879729e-02 3.740596e-02 3.808048e-01 < Electronic dipole moment: 34 2.046076e-01 9.042962e-03 -3.638855e-03 2.048397e-01 5.200608e-01 2.298492e-02 -9.249050e-03 5.206507e-01 < Electronic dipole moment: 35 1.410924e-01 -4.505362e-03 1.823789e-03 1.411761e-01 3.586211e-01 -1.145149e-02 4.635609e-03 3.588339e-01 < Electronic dipole moment: 36 1.638438e-01 -2.828525e-02 5.637400e-04 1.662684e-01 4.164496e-01 -7.189395e-02 1.432884e-03 4.226122e-01 < Electronic dipole moment: 37 1.763160e-01 -2.428171e-02 -1.311544e-03 1.779850e-01 4.481506e-01 -6.171795e-02 -3.333613e-03 4.523927e-01 < Electronic dipole moment: 38 -4.245481e-01 -1.339351e-01 -2.139677e-02 4.456877e-01 -1.079094e+00 -3.404293e-01 -5.438517e-02 1.132825e+00 < Electronic dipole moment: 39 7.597717e-01 9.342457e-02 -1.682130e-02 7.656789e-01 1.931147e+00 2.374616e-01 -4.275549e-02 1.946162e+00 < Electronic dipole moment: 40 4.876229e-01 -6.853223e-02 3.314683e-02 4.935296e-01 1.239414e+00 -1.741916e-01 8.425086e-02 1.254427e+00 < Electronic dipole moment: 41 -1.273804e-01 3.859970e-02 2.567326e-02 1.355538e-01 -3.237688e-01 9.811066e-02 6.525494e-02 3.445434e-01 < Electronic dipole moment: 42 2.828299e-01 -1.892199e-02 4.811461e-03 2.835030e-01 7.188821e-01 -4.809491e-02 1.222952e-02 7.205929e-01 < Electronic dipole moment: 43 1.040997e-01 -6.259303e-02 -1.680150e-02 1.226251e-01 2.645951e-01 -1.590957e-01 -4.270516e-02 3.116820e-01 < Electronic dipole moment: 44 1.374060e-01 -6.435575e-02 -1.873461e-02 1.528825e-01 3.492514e-01 -1.635760e-01 -4.761863e-02 3.885887e-01 < Electronic dipole moment: 45 -2.516654e-01 -1.254904e-01 -3.704587e-02 2.836472e-01 -6.396698e-01 -3.189648e-01 -9.416122e-02 7.209593e-01 < Electronic dipole moment: 46 4.663982e-01 1.545321e-02 -3.334798e-02 4.678442e-01 1.185466e+00 3.927814e-02 -8.476212e-02 1.189142e+00 < Electronic dipole moment: 47 -7.753367e-02 -1.342780e-02 9.562571e-03 7.926676e-02 -1.970710e-01 -3.413006e-02 2.430564e-02 2.014760e-01 < Electronic dipole moment: 48 3.394522e-01 -8.688221e-02 1.554521e-02 3.507392e-01 8.628017e-01 -2.208326e-01 3.951198e-02 8.914903e-01 < Electronic dipole moment: 49 2.316439e-01 -5.329708e-02 -1.156955e-02 2.379776e-01 5.887802e-01 -1.354677e-01 -2.940686e-02 6.048788e-01 > Electronic dipole moment: 0 1.567746e-01 -1.587403e-02 4.621088e-03 1.576439e-01 3.984813e-01 -4.034778e-02 1.174564e-02 4.006909e-01 > Electronic dipole moment: 1 2.538806e-01 -7.486458e-03 1.615949e-02 2.545044e-01 6.453001e-01 -1.902868e-02 4.107335e-02 6.468859e-01 > Electronic dipole moment: 2 1.682176e-01 -1.885408e-02 4.800814e-03 1.693390e-01 4.275666e-01 -4.792229e-02 1.220245e-02 4.304168e-01 > Electronic dipole moment: 3 2.861653e-01 -7.896349e-03 1.436302e-02 2.866343e-01 7.273599e-01 -2.007052e-02 3.650716e-02 7.285520e-01 > Electronic dipole moment: 4 2.040837e-01 -1.870808e-02 3.163728e-03 2.049638e-01 5.187292e-01 -4.755120e-02 8.041396e-03 5.209661e-01 > Electronic dipole moment: 5 2.266327e-01 -3.163331e-02 -5.211063e-03 2.288890e-01 5.760429e-01 -8.040386e-02 -1.324520e-02 5.817780e-01 > Electronic dipole moment: 6 2.503309e-01 -2.953593e-02 -5.463459e-03 2.521265e-01 6.362778e-01 -7.507285e-02 -1.388673e-02 6.408418e-01 > Electronic dipole moment: 7 -1.129400e-01 -1.581501e-02 1.321516e-02 1.148051e-01 -2.870649e-01 -4.019776e-02 3.358958e-02 2.918054e-01 > Electronic dipole moment: 8 5.340342e-01 4.125472e-03 2.031400e-02 5.344363e-01 1.357380e+00 1.048591e-02 5.163304e-02 1.358402e+00 > Electronic dipole moment: 9 -5.658695e-02 -1.363819e-02 1.149794e-02 5.933199e-02 -1.438297e-01 -3.466482e-02 2.922487e-02 1.508069e-01 > Electronic dipole moment: 10 3.280000e-02 8.791088e-03 1.305578e-02 3.638099e-02 8.336930e-02 2.234472e-02 3.318448e-02 9.247127e-02 > Electronic dipole moment: 11 4.783935e-01 7.879434e-03 1.356269e-02 4.786506e-01 1.215955e+00 2.002753e-02 3.447293e-02 1.216609e+00 > Electronic dipole moment: 12 4.529704e-01 -5.395856e-03 1.562706e-02 4.532720e-01 1.151336e+00 -1.371490e-02 3.972004e-02 1.152103e+00 > Electronic dipole moment: 13 3.101987e-01 -3.904994e-02 1.781858e-02 3.131544e-01 7.884467e-01 -9.925507e-02 4.529033e-02 7.959592e-01 > Electronic dipole moment: 14 -1.677559e-01 -1.052896e-01 -1.581928e-02 1.986912e-01 -4.263930e-01 -2.676194e-01 -4.020860e-02 5.050227e-01 > Electronic dipole moment: 15 7.232579e-01 7.096911e-02 -1.305722e-02 7.268488e-01 1.838339e+00 1.803855e-01 -3.318815e-02 1.847466e+00 > Electronic dipole moment: 16 3.095407e-01 -2.559711e-02 2.004598e-02 3.112434e-01 7.867741e-01 -6.506139e-02 5.095182e-02 7.911021e-01 > Electronic dipole moment: 17 1.785971e-01 1.029206e-02 1.782139e-02 1.797789e-01 4.539487e-01 2.615980e-02 4.529746e-02 4.569526e-01 > Electronic dipole moment: 18 3.544994e-01 -2.839920e-03 9.716395e-03 3.546439e-01 9.010478e-01 -7.218359e-03 2.469662e-02 9.014151e-01 > Electronic dipole moment: 19 4.852802e-02 2.544007e-02 1.775453e-02 5.759678e-02 1.233459e-01 6.466222e-02 4.512752e-02 1.463964e-01 > Electronic dipole moment: 20 3.713599e-01 -2.666316e-02 1.600498e-02 3.726597e-01 9.439030e-01 -6.777100e-02 4.068060e-02 9.472068e-01 > Electronic dipole moment: 21 1.269756e-02 -4.460535e-02 9.043393e-03 4.725091e-02 3.227399e-02 -1.133755e-01 2.298602e-02 1.200998e-01 > Electronic dipole moment: 22 6.629341e-02 2.753445e-03 -1.050973e-02 6.717776e-02 1.685011e-01 6.998561e-03 -2.671307e-02 1.707489e-01 > Electronic dipole moment: 23 7.731486e-02 -4.171218e-02 8.196708e-03 8.823083e-02 1.965148e-01 -1.060218e-01 2.083396e-02 2.242604e-01 > Electronic dipole moment: 24 1.229307e-01 -3.568040e-04 -9.832491e-03 1.233238e-01 3.124586e-01 -9.069055e-04 -2.499171e-02 3.134578e-01 > Electronic dipole moment: 25 1.556724e-01 -2.111596e-02 -8.548442e-04 1.571004e-01 3.956799e-01 -5.367143e-02 -2.172798e-03 3.993093e-01 > Electronic dipole moment: 26 -2.419397e-01 -2.784852e-02 -4.254777e-03 2.435743e-01 -6.149494e-01 -7.078389e-02 -1.081457e-02 6.191043e-01 > Electronic dipole moment: 27 2.584814e-01 -2.641874e-02 9.052758e-03 2.599857e-01 6.569944e-01 -6.714975e-02 2.300982e-02 6.608178e-01 > Electronic dipole moment: 28 -8.023902e-02 -4.850849e-02 2.046555e-03 9.378466e-02 -2.039473e-01 -1.232963e-01 5.201826e-03 2.383769e-01 > Electronic dipole moment: 29 -1.528030e-01 3.482634e-03 1.221333e-02 1.533299e-01 -3.883865e-01 8.851976e-03 3.104319e-02 3.897257e-01 > Electronic dipole moment: 30 1.484387e-01 3.927693e-02 7.323979e-03 1.537217e-01 3.772936e-01 9.983203e-02 1.861570e-02 3.907217e-01 > Electronic dipole moment: 31 4.085490e-01 9.078235e-03 4.523980e-03 4.086749e-01 1.038428e+00 2.307458e-02 1.149881e-02 1.038748e+00 > Electronic dipole moment: 32 2.172904e-01 -2.719873e-02 7.029880e-03 2.190988e-01 5.522971e-01 -6.913230e-02 1.786818e-02 5.568938e-01 > Electronic dipole moment: 33 1.438154e-01 -3.485059e-02 1.445491e-02 1.486821e-01 3.655423e-01 -8.858139e-02 3.674072e-02 3.779123e-01 > Electronic dipole moment: 34 2.037079e-01 9.400008e-03 -3.686207e-03 2.039579e-01 5.177738e-01 2.389244e-02 -9.369406e-03 5.184095e-01 > Electronic dipole moment: 35 1.415740e-01 -4.505997e-03 1.644540e-03 1.416553e-01 3.598454e-01 -1.145310e-02 4.180005e-03 3.600519e-01 > Electronic dipole moment: 36 1.627962e-01 -2.814075e-02 5.727024e-04 1.652115e-01 4.137868e-01 -7.152666e-02 1.455665e-03 4.199259e-01 > Electronic dipole moment: 37 1.767952e-01 -2.420035e-02 -1.289958e-03 1.784485e-01 4.493687e-01 -6.151116e-02 -3.278747e-03 4.535709e-01 > Electronic dipole moment: 38 -4.247559e-01 -1.340295e-01 -2.076243e-02 4.458840e-01 -1.079622e+00 -3.406691e-01 -5.277283e-02 1.133324e+00 > Electronic dipole moment: 39 7.596202e-01 9.347450e-02 -1.720482e-02 7.655432e-01 1.930762e+00 2.375885e-01 -4.373030e-02 1.945817e+00 > Electronic dipole moment: 40 4.812670e-01 -6.680212e-02 3.315994e-02 4.870113e-01 1.223259e+00 -1.697941e-01 8.428419e-02 1.237860e+00 > Electronic dipole moment: 41 -1.211620e-01 3.745455e-02 2.520517e-02 1.292995e-01 -3.079631e-01 9.520000e-02 6.406517e-02 3.286467e-01 > Electronic dipole moment: 42 2.827509e-01 -1.876747e-02 4.753366e-03 2.834130e-01 7.186814e-01 -4.770216e-02 1.208185e-02 7.203640e-01 > Electronic dipole moment: 43 1.017765e-01 -6.252068e-02 -1.673814e-02 1.206128e-01 2.586901e-01 -1.589117e-01 -4.254411e-02 3.065673e-01 > Electronic dipole moment: 44 1.365386e-01 -6.425073e-02 -1.860170e-02 1.520426e-01 3.470465e-01 -1.633091e-01 -4.728082e-02 3.864539e-01 > Electronic dipole moment: 45 -2.558373e-01 -1.260285e-01 -3.656914e-02 2.875295e-01 -6.502737e-01 -3.203326e-01 -9.294951e-02 7.308272e-01 > Electronic dipole moment: 46 4.673639e-01 1.589978e-02 -3.350298e-02 4.688329e-01 1.187921e+00 4.041321e-02 -8.515609e-02 1.191655e+00 > Electronic dipole moment: 47 -7.935144e-02 -1.331206e-02 9.174012e-03 8.098163e-02 -2.016913e-01 -3.383590e-02 2.331802e-02 2.058348e-01 > Electronic dipole moment: 48 3.380695e-01 -8.639280e-02 1.559147e-02 3.492819e-01 8.592872e-01 -2.195886e-01 3.962957e-02 8.877861e-01 > Electronic dipole moment: 49 2.301316e-01 -5.315576e-02 -1.158391e-02 2.364746e-01 5.849362e-01 -1.351085e-01 -2.944337e-02 6.010587e-01 < Transition dipole moment: 0 -> 1 1.803226e-02 2.262939e-02 6.081580e-01 6.088460e-01 4.583345e-02 5.751818e-02 1.545784e+00 1.547533e+00 < Transition dipole moment: 0 -> 2 7.559596e-02 6.094222e-01 -1.967128e-02 6.144079e-01 1.921458e-01 1.548997e+00 -4.999942e-02 1.561669e+00 < Transition dipole moment: 0 -> 3 -4.722128e-03 -9.527857e-03 2.090731e-03 1.083742e-02 -1.200245e-02 -2.421740e-02 5.314109e-03 2.754598e-02 < Transition dipole moment: 0 -> 4 -1.479518e-03 3.732853e-02 -9.387238e-03 3.851919e-02 -3.760561e-03 9.487968e-02 -2.385998e-02 9.790604e-02 < Transition dipole moment: 0 -> 5 7.546534e-01 -6.543328e-02 -6.775105e-03 7.575151e-01 1.918138e+00 -1.663148e-01 -1.722060e-02 1.925412e+00 < Transition dipole moment: 0 -> 6 7.814290e-02 6.453371e-03 9.125646e-03 7.893818e-02 1.986195e-01 1.640284e-02 2.319508e-02 2.006409e-01 < Transition dipole moment: 0 -> 7 -1.422070e-03 -1.800606e-02 3.217596e-02 3.689895e-02 -3.614542e-03 -4.576684e-02 8.178314e-02 9.378780e-02 < Transition dipole moment: 0 -> 8 -1.403545e-03 -3.996919e-03 4.515503e-03 6.191532e-03 -3.567457e-03 -1.015916e-02 1.147727e-02 1.573731e-02 < Transition dipole moment: 0 -> 9 5.987424e-02 1.653163e-01 8.329205e-03 1.760221e-01 1.521852e-01 4.201923e-01 2.117073e-02 4.474037e-01 < Transition dipole moment: 0 -> 10 -3.741769e-02 -5.054747e-02 -1.206581e-01 1.360643e-01 -9.510631e-02 -1.284789e-01 -3.066823e-01 3.458411e-01 < Transition dipole moment: 0 -> 11 -1.223207e-01 -6.009688e-01 6.227321e-02 6.164445e-01 -3.109083e-01 -1.527511e+00 1.582827e-01 1.566846e+00 < Transition dipole moment: 0 -> 12 -1.169148e-02 -7.669977e-02 -7.408825e-01 7.449339e-01 -2.971677e-02 -1.949514e-01 -1.883136e+00 1.893433e+00 < Transition dipole moment: 0 -> 13 -6.945709e-01 -5.279542e-02 -2.835951e-02 6.971516e-01 -1.765423e+00 -1.341926e-01 -7.208271e-02 1.771983e+00 < Transition dipole moment: 0 -> 14 2.442164e-01 7.497112e-03 -5.316584e-02 2.500489e-01 6.207362e-01 1.905576e-02 -1.351341e-01 6.355610e-01 < Transition dipole moment: 0 -> 15 3.046805e-02 1.763270e-02 1.654111e-02 3.889502e-02 7.744209e-02 4.481785e-02 4.204332e-02 9.886130e-02 < Transition dipole moment: 0 -> 16 -9.111245e-02 4.379830e-02 -9.094595e-03 1.015011e-01 -2.315848e-01 1.113242e-01 -2.311616e-02 2.579902e-01 < Transition dipole moment: 0 -> 17 1.861622e-01 -1.482646e-02 2.585085e-03 1.867696e-01 4.731773e-01 -3.768512e-02 6.570631e-03 4.747211e-01 < Transition dipole moment: 0 -> 18 4.831094e-02 -4.447976e-02 -8.975063e-01 8.999055e-01 1.227942e-01 -1.130563e-01 -2.281234e+00 2.287332e+00 < Transition dipole moment: 0 -> 19 1.361947e-01 1.337317e-02 -5.088055e-02 1.460023e-01 3.461725e-01 3.399122e-02 -1.293255e-01 3.711009e-01 < Transition dipole moment: 0 -> 20 1.810734e-01 -9.701088e-01 6.633474e-02 9.890900e-01 4.602428e-01 -2.465771e+00 1.686061e-01 2.514016e+00 < Transition dipole moment: 0 -> 21 -1.239683e-02 9.144656e-03 7.017816e-03 1.692796e-02 -3.150959e-02 2.324340e-02 1.783751e-02 4.302658e-02 < Transition dipole moment: 0 -> 22 -3.671765e-02 4.650334e-03 7.625925e-03 3.778844e-02 -9.332697e-02 1.181997e-02 1.938317e-02 9.604864e-02 < Transition dipole moment: 0 -> 23 5.370870e-03 -5.421064e-02 8.658546e-01 8.675667e-01 1.365139e-02 -1.377897e-01 2.200783e+00 2.205135e+00 < Transition dipole moment: 0 -> 24 4.122287e-02 8.185632e-01 8.793682e-02 8.243045e-01 1.047781e-01 2.080580e+00 2.235131e-01 2.095173e+00 < Transition dipole moment: 0 -> 25 7.990014e-01 2.140416e-01 3.521122e-03 8.271816e-01 2.030859e+00 5.440397e-01 8.949801e-03 2.102486e+00 < Transition dipole moment: 0 -> 26 -2.083088e-02 6.954943e-02 -1.319502e-01 1.506052e-01 -5.294682e-02 1.767770e-01 -3.353841e-01 3.828002e-01 < Transition dipole moment: 0 -> 27 2.292772e-02 -8.272617e-02 1.276856e-01 1.538600e-01 5.827647e-02 -2.102690e-01 3.245444e-01 3.910732e-01 < Transition dipole moment: 0 -> 28 -8.457263e-02 2.503335e-01 3.003075e-01 4.000050e-01 -2.149622e-01 6.362844e-01 7.633058e-01 1.016711e+00 < Transition dipole moment: 0 -> 29 -1.317979e-03 3.006293e-03 7.364294e-01 7.364367e-01 -3.349968e-03 7.641236e-03 1.871817e+00 1.871836e+00 < Transition dipole moment: 0 -> 30 1.819057e-01 -8.066476e-01 9.011030e-02 8.317992e-01 4.623582e-01 -2.050294e+00 2.290376e-01 2.114223e+00 < Transition dipole moment: 0 -> 31 -8.064972e-03 -4.749661e-02 -2.586271e-01 2.630760e-01 -2.049912e-02 -1.207244e-01 -6.573647e-01 6.686725e-01 < Transition dipole moment: 0 -> 32 7.465657e-02 -1.903298e-02 -1.185714e-02 7.795158e-02 1.897581e-01 -4.837702e-02 -3.013785e-02 1.981332e-01 < Transition dipole moment: 0 -> 33 -1.262269e-03 2.262383e-03 1.674610e-03 3.084805e-03 -3.208368e-03 5.750406e-03 4.256435e-03 7.840793e-03 < Transition dipole moment: 0 -> 34 3.037848e-03 1.717629e-03 1.900754e-03 3.973869e-03 7.721442e-03 4.365777e-03 4.831235e-03 1.010057e-02 < Transition dipole moment: 0 -> 35 1.008030e+00 -1.805199e-02 -4.507910e-03 1.008202e+00 2.562158e+00 -4.588360e-02 -1.145797e-02 2.562594e+00 < Transition dipole moment: 0 -> 36 -8.829405e-03 -5.811632e-03 -3.455470e-03 1.112087e-02 -2.244211e-02 -1.477170e-02 -8.782931e-03 2.826644e-02 < Transition dipole moment: 0 -> 37 1.598060e-01 3.145469e-02 7.316809e-03 1.630365e-01 4.061864e-01 7.994986e-02 1.859748e-02 4.143974e-01 < Transition dipole moment: 0 -> 38 -1.297490e-02 2.142586e-02 2.225567e-01 2.239619e-01 -3.297892e-02 5.445913e-02 5.656829e-01 5.692544e-01 < Transition dipole moment: 0 -> 39 7.237522e-03 1.405480e-02 -2.209835e-01 2.215483e-01 1.839595e-02 3.572376e-02 -5.616842e-01 5.631197e-01 < Transition dipole moment: 0 -> 40 1.018213e-02 -4.649957e-02 -2.944581e-02 5.597268e-02 2.588039e-02 -1.181901e-01 -7.484379e-02 1.422684e-01 < Transition dipole moment: 0 -> 41 -3.779970e-02 3.363498e-01 -1.400485e-02 3.387568e-01 -9.607727e-02 8.549161e-01 -3.559680e-02 8.610340e-01 < Transition dipole moment: 0 -> 42 6.193582e-02 5.647310e-03 3.512081e-03 6.229183e-02 1.574252e-01 1.435403e-02 8.926821e-03 1.583301e-01 < Transition dipole moment: 0 -> 43 7.472197e-01 5.145290e-03 3.718225e-03 7.472466e-01 1.899243e+00 1.307803e-02 9.450788e-03 1.899312e+00 < Transition dipole moment: 0 -> 44 6.149430e-02 3.777237e-03 1.108989e-03 6.162018e-02 1.563029e-01 9.600780e-03 2.818769e-03 1.566229e-01 < Transition dipole moment: 0 -> 45 8.802552e-03 -2.466230e-03 -1.713320e-02 1.941942e-02 2.237386e-02 -6.268532e-03 -4.354826e-02 4.935925e-02 < Transition dipole moment: 0 -> 46 7.248238e-03 -1.529543e-03 -6.408599e-02 6.451272e-02 1.842319e-02 -3.887711e-03 -1.628904e-01 1.639750e-01 < Transition dipole moment: 0 -> 47 3.888455e-03 8.433425e-03 1.893689e-02 2.109143e-02 9.883470e-03 2.143563e-02 4.813278e-02 5.360908e-02 < Transition dipole moment: 0 -> 48 1.878908e-02 -6.409536e-02 9.228743e-04 6.679893e-02 4.775710e-02 -1.629142e-01 2.345713e-03 1.697860e-01 < Transition dipole moment: 0 -> 49 9.860533e-02 1.024109e-02 3.111451e-03 9.918453e-02 2.506298e-01 2.603027e-02 7.908521e-03 2.521020e-01 > Transition dipole moment: 0 -> 1 1.778227e-02 2.142663e-02 6.082791e-01 6.089160e-01 4.519802e-02 5.446107e-02 1.546092e+00 1.547711e+00 > Transition dipole moment: 0 -> 2 7.572227e-02 6.093889e-01 -1.854013e-02 6.143553e-01 1.924668e-01 1.548912e+00 -4.712432e-02 1.561536e+00 > Transition dipole moment: 0 -> 3 -4.619590e-03 -9.414963e-03 2.471479e-03 1.077452e-02 -1.174183e-02 -2.393045e-02 6.281875e-03 2.738611e-02 > Transition dipole moment: 0 -> 4 -1.446570e-03 3.782155e-02 -9.225031e-03 3.895720e-02 -3.676815e-03 9.613280e-02 -2.344770e-02 9.901934e-02 > Transition dipole moment: 0 -> 5 7.544562e-01 -6.542513e-02 -6.773889e-03 7.573179e-01 1.917637e+00 -1.662941e-01 -1.721751e-02 1.924911e+00 > Transition dipole moment: 0 -> 6 7.962676e-02 6.473082e-03 9.025088e-03 8.039760e-02 2.023911e-01 1.645294e-02 2.293949e-02 2.043503e-01 > Transition dipole moment: 0 -> 7 -1.377017e-03 -1.766677e-02 3.243521e-02 3.696016e-02 -3.500029e-03 -4.490445e-02 8.244209e-02 9.394338e-02 > Transition dipole moment: 0 -> 8 -1.441477e-03 -4.123634e-03 4.536272e-03 6.297616e-03 -3.663870e-03 -1.048123e-02 1.153005e-02 1.600695e-02 > Transition dipole moment: 0 -> 9 6.063303e-02 1.683622e-01 7.906524e-03 1.791220e-01 1.541138e-01 4.279340e-01 2.009638e-02 4.552828e-01 > Transition dipole moment: 0 -> 10 -3.685108e-02 -4.950558e-02 -1.225658e-01 1.372267e-01 -9.366612e-02 -1.258307e-01 -3.115312e-01 3.487956e-01 > Transition dipole moment: 0 -> 11 -1.222569e-01 -6.002067e-01 6.238003e-02 6.156997e-01 -3.107460e-01 -1.525574e+00 1.585542e-01 1.564953e+00 > Transition dipole moment: 0 -> 12 -1.084913e-02 -7.664857e-02 -7.405844e-01 7.446193e-01 -2.757574e-02 -1.948213e-01 -1.882378e+00 1.892634e+00 > Transition dipole moment: 0 -> 13 -6.942780e-01 -5.275822e-02 -2.887502e-02 6.968782e-01 -1.764679e+00 -1.340980e-01 -7.339299e-02 1.771288e+00 > Transition dipole moment: 0 -> 14 2.445780e-01 7.848855e-03 -5.368254e-02 2.505231e-01 6.216553e-01 1.994980e-02 -1.364474e-01 6.367662e-01 > Transition dipole moment: 0 -> 15 2.969554e-02 1.758534e-02 1.695978e-02 3.845391e-02 7.547854e-02 4.469750e-02 4.310746e-02 9.774012e-02 > Transition dipole moment: 0 -> 16 -8.859528e-02 4.340099e-02 -8.728516e-03 9.904018e-02 -2.251868e-01 1.103143e-01 -2.218568e-02 2.517351e-01 > Transition dipole moment: 0 -> 17 1.879031e-01 -1.545453e-02 2.942965e-03 1.885605e-01 4.776021e-01 -3.928151e-02 7.480272e-03 4.792732e-01 > Transition dipole moment: 0 -> 18 4.748394e-02 -4.304083e-02 -8.975362e-01 8.998214e-01 1.206922e-01 -1.093989e-01 -2.281310e+00 2.287118e+00 > Transition dipole moment: 0 -> 19 1.363563e-01 1.370590e-02 -5.129804e-02 1.463297e-01 3.465833e-01 3.483693e-02 -1.303866e-01 3.719331e-01 > Transition dipole moment: 0 -> 20 1.813252e-01 -9.701627e-01 6.485353e-02 9.890908e-01 4.608828e-01 -2.465908e+00 1.648413e-01 2.514018e+00 > Transition dipole moment: 0 -> 21 -1.218070e-02 8.922539e-03 6.841670e-03 1.657678e-02 -3.096025e-02 2.267884e-02 1.738979e-02 4.213398e-02 > Transition dipole moment: 0 -> 22 -3.683546e-02 4.384199e-03 7.550747e-03 3.785612e-02 -9.362641e-02 1.114352e-02 1.919209e-02 9.622068e-02 > Transition dipole moment: 0 -> 23 5.145317e-03 -5.661217e-02 8.657331e-01 8.675974e-01 1.307809e-02 -1.438938e-01 2.200475e+00 2.205213e+00 > Transition dipole moment: 0 -> 24 4.131387e-02 8.183580e-01 9.019960e-02 8.243498e-01 1.050094e-01 2.080059e+00 2.292646e-01 2.095289e+00 > Transition dipole moment: 0 -> 25 7.990041e-01 2.141486e-01 2.683936e-03 8.272088e-01 2.030866e+00 5.443117e-01 6.821887e-03 2.102555e+00 > Transition dipole moment: 0 -> 26 -2.107483e-02 6.955259e-02 -1.330474e-01 1.516025e-01 -5.356688e-02 1.767851e-01 -3.381728e-01 3.853352e-01 > Transition dipole moment: 0 -> 27 2.264762e-02 -8.107241e-02 1.280888e-01 1.532723e-01 5.756451e-02 -2.060656e-01 3.255693e-01 3.895793e-01 > Transition dipole moment: 0 -> 28 -8.596192e-02 2.564744e-01 2.974695e-01 4.020655e-01 -2.184934e-01 6.518932e-01 7.560922e-01 1.021949e+00 > Transition dipole moment: 0 -> 29 -5.007396e-06 1.061949e-03 7.357135e-01 7.357143e-01 -1.272753e-05 2.699206e-03 1.869998e+00 1.870000e+00 > Transition dipole moment: 0 -> 30 1.813698e-01 -8.049093e-01 8.983440e-02 8.299664e-01 4.609960e-01 -2.045876e+00 2.283363e-01 2.109565e+00 > Transition dipole moment: 0 -> 31 -8.175861e-03 -4.709630e-02 -2.633192e-01 2.676227e-01 -2.078097e-02 -1.197069e-01 -6.692908e-01 6.802292e-01 > Transition dipole moment: 0 -> 32 7.412313e-02 -1.910234e-02 -1.173750e-02 7.743970e-02 1.884022e-01 -4.855331e-02 -2.983377e-02 1.968321e-01 > Transition dipole moment: 0 -> 33 -7.599171e-04 2.288085e-03 1.454447e-03 2.815710e-03 -1.931517e-03 5.815733e-03 3.696836e-03 7.156823e-03 > Transition dipole moment: 0 -> 34 3.208740e-03 1.692410e-03 1.949667e-03 4.118430e-03 8.155806e-03 4.301678e-03 4.955560e-03 1.046801e-02 > Transition dipole moment: 0 -> 35 1.008044e+00 -1.807970e-02 -4.562925e-03 1.008217e+00 2.562193e+00 -4.595402e-02 -1.159780e-02 2.562631e+00 > Transition dipole moment: 0 -> 36 -8.752992e-03 -5.857607e-03 -3.410067e-03 1.107046e-02 -2.224789e-02 -1.488856e-02 -8.667528e-03 2.813830e-02 > Transition dipole moment: 0 -> 37 1.597534e-01 3.150029e-02 7.174230e-03 1.629874e-01 4.060528e-01 8.006577e-02 1.823508e-02 4.142728e-01 > Transition dipole moment: 0 -> 38 -1.277405e-02 2.088285e-02 2.226881e-01 2.240296e-01 -3.246840e-02 5.307892e-02 5.660169e-01 5.694266e-01 > Transition dipole moment: 0 -> 39 7.185559e-03 1.426245e-02 -2.209133e-01 2.214898e-01 1.826387e-02 3.625154e-02 -5.615058e-01 5.629711e-01 > Transition dipole moment: 0 -> 40 9.874542e-03 -4.416923e-02 -2.928746e-02 5.390903e-02 2.509859e-02 -1.122670e-01 -7.444132e-02 1.370231e-01 > Transition dipole moment: 0 -> 41 -3.795313e-02 3.367083e-01 -1.318117e-02 3.390969e-01 -9.646726e-02 8.558274e-01 -3.350320e-02 8.618984e-01 > Transition dipole moment: 0 -> 42 6.199883e-02 5.647164e-03 3.524315e-03 6.235516e-02 1.575853e-01 1.435366e-02 8.957917e-03 1.584910e-01 > Transition dipole moment: 0 -> 43 7.470012e-01 5.134375e-03 3.675119e-03 7.470279e-01 1.898688e+00 1.305028e-02 9.341222e-03 1.898756e+00 > Transition dipole moment: 0 -> 44 6.390529e-02 3.781867e-03 1.120419e-03 6.402690e-02 1.624311e-01 9.612549e-03 2.847820e-03 1.627402e-01 > Transition dipole moment: 0 -> 45 8.644477e-03 -2.402606e-03 -1.730394e-02 1.949169e-02 2.197207e-02 -6.106817e-03 -4.398224e-02 4.954294e-02 > Transition dipole moment: 0 -> 46 7.131649e-03 -1.413541e-03 -6.407879e-02 6.448992e-02 1.812685e-02 -3.592863e-03 -1.628721e-01 1.639171e-01 > Transition dipole moment: 0 -> 47 4.020230e-03 8.184524e-03 1.885224e-02 2.094172e-02 1.021841e-02 2.080299e-02 4.791763e-02 5.322856e-02 > Transition dipole moment: 0 -> 48 1.891072e-02 -6.413563e-02 6.865550e-04 6.686902e-02 4.806627e-02 -1.630166e-01 1.745049e-03 1.699641e-01 > Transition dipole moment: 0 -> 49 9.861581e-02 1.025469e-02 3.084706e-03 9.919552e-02 2.506564e-01 2.606481e-02 7.840541e-03 2.521299e-01 < Core kinetic: 7.629363e-02 2.076072e+00 < Core repulsion: 2.655647e+01 7.226442e+02 > Core kinetic: 7.631917e-02 2.076767e+00 > Core repulsion: 2.655640e+01 7.226423e+02 < (inc. core rep.): -4.989296e+00 -1.357668e+02 < Total: -4.913003e+00 -1.336907e+02 < Error: 3.799684e-05 1.033955e-03 > (inc. core rep.): -4.989319e+00 -1.357674e+02 > Total: -4.913000e+00 -1.336906e+02 > Error: 1.000064e-01 2.721334e+00 < Atom coordinates: 0 C -2.435534e-03 3.788777e-02 -1.583135e-05 -1.288829e-03 2.004934e-02 -8.377588e-06 < Atom coordinates: 1 C 2.825309e+00 -2.853046e-02 3.754114e-03 1.495089e+00 -1.509767e-02 1.986592e-03 < Atom coordinates: 2 H -6.708935e-01 1.984786e+00 1.836519e-03 -3.550216e-01 1.050304e+00 9.718442e-04 < Atom coordinates: 3 H -7.043463e-01 -9.919221e-01 -1.751483e+00 -3.727240e-01 -5.249025e-01 -9.268449e-01 < Atom coordinates: 4 H -7.083566e-01 -9.929097e-01 1.716989e+00 -3.748462e-01 -5.254252e-01 9.085915e-01 < Atom coordinates: 5 H 3.508717e+00 9.914138e-01 -1.715560e+00 1.856733e+00 5.246336e-01 -9.078355e-01 < Atom coordinates: 6 H 3.467023e+00 9.990340e-01 1.733359e+00 1.834670e+00 5.286660e-01 9.172540e-01 < Atom coordinates: 7 H 3.524314e+00 -1.982322e+00 4.288785e-05 1.864987e+00 -1.048999e+00 2.269527e-05 > Atom coordinates: 0 C -2.418249e-03 3.790453e-02 -7.306286e-05 -1.279682e-03 2.005821e-02 -3.866320e-05 > Atom coordinates: 1 C 2.825320e+00 -2.851880e-02 3.776834e-03 1.495095e+00 -1.509150e-02 1.998614e-03 > Atom coordinates: 2 H -6.708618e-01 1.984795e+00 1.961118e-03 -3.550048e-01 1.050308e+00 1.037779e-03 > Atom coordinates: 3 H -7.043681e-01 -9.919824e-01 -1.751453e+00 -3.727355e-01 -5.249345e-01 -9.268292e-01 > Atom coordinates: 4 H -7.084679e-01 -9.930900e-01 1.717367e+00 -3.749050e-01 -5.255206e-01 9.087913e-01 > Atom coordinates: 5 H 3.508613e+00 9.912948e-01 -1.715554e+00 1.856678e+00 5.245706e-01 -9.078320e-01 > Atom coordinates: 6 H 3.466972e+00 9.989373e-01 1.733292e+00 1.834643e+00 5.286149e-01 9.172188e-01 > Atom coordinates: 7 H 3.524237e+00 -1.982213e+00 -1.757990e-05 1.864946e+00 -1.048942e+00 -9.302884e-06 < Center of Mass: 1.409688e+00 4.008527e-03 9.965642e-04 7.459748e-01 2.121221e-03 5.273591e-04 > Center of Mass: 1.409688e+00 4.008523e-03 9.965692e-04 7.459748e-01 2.121219e-03 5.273617e-04 < Atom momenta: 0 C -1.238658e-01 4.804693e-03 -7.843032e-04 -1.032096e+01 4.003448e-01 -6.535104e-02 < Atom momenta: 1 C 1.238901e-01 -9.398486e-03 -1.286721e-03 1.032298e+01 -7.831165e-01 -1.072144e-01 < Atom momenta: 2 H -4.029901e-02 7.376359e-02 -2.278638e-04 -3.357862e+00 6.146254e+00 -1.898646e-02 < Atom momenta: 3 H -3.712704e-02 -3.531845e-02 -5.489559e-02 -3.093562e+00 -2.942863e+00 -4.574103e+00 < Atom momenta: 4 H -3.890563e-02 -3.709832e-02 5.605785e-02 -3.241761e+00 -3.091169e+00 4.670946e+00 < Atom momenta: 5 H 3.879725e-02 3.716176e-02 -5.720623e-02 3.232730e+00 3.096455e+00 -4.766634e+00 < Atom momenta: 6 H 3.748764e-02 3.742011e-02 5.815858e-02 3.123608e+00 3.117982e+00 4.845987e+00 < Atom momenta: 7 H 4.002256e-02 -7.133489e-02 1.842852e-04 3.334827e+00 -5.943886e+00 1.535532e-02 > Atom momenta: 0 C -1.234311e-01 5.224604e-03 -2.244133e-03 -1.028473e+01 4.353333e-01 -1.869894e-01 > Atom momenta: 1 C 1.241588e-01 -9.100436e-03 -6.943680e-04 1.034537e+01 -7.582819e-01 -5.785730e-02 > Atom momenta: 2 H -4.023162e-02 7.378375e-02 4.422318e-05 -3.352247e+00 6.147934e+00 3.684838e-03 > Atom momenta: 3 H -3.717591e-02 -3.545082e-02 -5.483040e-02 -3.097634e+00 -2.953893e+00 -4.568671e+00 > Atom momenta: 4 H -3.913590e-02 -3.747435e-02 5.685255e-02 -3.260948e+00 -3.122501e+00 4.737164e+00 > Atom momenta: 5 H 3.857538e-02 3.690667e-02 -5.719635e-02 3.214243e+00 3.075200e+00 -4.765811e+00 > Atom momenta: 6 H 3.738110e-02 3.721673e-02 5.801827e-02 3.114731e+00 3.101036e+00 4.834296e+00 > Atom momenta: 7 H 3.985918e-02 -7.110615e-02 5.020790e-05 3.321214e+00 -5.924827e+00 4.183507e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_zindos_directCIS_singlet_force.in > temp.dat command: diff c2h6_zindos_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > ------------------------------------------- ---------- Test of MNDO/HF ---------- ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo.in > temp.dat command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo.in > temp.dat command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.150664e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417243e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566371e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683887e+00 < Energy of MO: 7 unocc 2.330810e-01 6.342507e+00 > Energy of MO: 0 occ -1.150020e+00 -3.129389e+01 > Energy of MO: 1 occ -5.243066e-01 -1.426722e+01 > Energy of MO: 2 occ -5.160678e-01 -1.404303e+01 > Energy of MO: 3 occ -5.075130e-01 -1.381024e+01 > Energy of MO: 4 unocc 1.623207e-01 4.417006e+00 > Energy of MO: 5 unocc 1.674254e-01 4.555912e+00 > Energy of MO: 6 unocc 1.721121e-01 4.683445e+00 > Energy of MO: 7 unocc 2.324385e-01 6.325025e+00 < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 > Electronic energy(SCF): -6.795356e+00 -1.849125e+02 < Total Dipole moment(SCF): 3.843907e-03 -9.048225e-03 -8.380000e-02 8.437468e-02 9.770240e-03 -2.299830e-02 -2.129984e-01 2.144591e-01 > Total Dipole moment(SCF): 9.670204e-03 -3.706744e-02 -8.386264e-02 9.219788e-02 2.457921e-02 -9.421605e-02 -2.131576e-01 2.343437e-01 < Electronic Dipole moment(SCF): 3.843813e-03 -9.047821e-03 -1.778139e-01 1.780854e-01 9.770001e-03 -2.299727e-02 -4.519579e-01 4.526480e-01 > Electronic Dipole moment(SCF): 9.670110e-03 -3.706704e-02 -1.778765e-01 1.819547e-01 2.457897e-02 -9.421502e-02 -4.521171e-01 4.624829e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461777e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852917e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419460e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306296e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883103e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 7.459916e-02 > Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.830756e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.398907e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.282554e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.947699e-02 < Heats of formation: -1.457507e-02 -9.145991e+00 > Heats of formation: -1.244946e-02 -7.812153e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo.in > temp.dat command: diff ch4_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo.in > temp.dat command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo.in > temp.dat command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo.in > temp.dat command: diff c2h6_mndo.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- ---------- Test of MNDO/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo_directCIS_singlet.in > temp.dat command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 > Energy of MO: 0 occ -1.151305e+00 -3.132886e+01 > Energy of MO: 1 occ -5.245345e-01 -1.427342e+01 > Energy of MO: 2 occ -5.164791e-01 -1.405422e+01 > Energy of MO: 3 occ -5.077565e-01 -1.381687e+01 > Energy of MO: 4 unocc 1.625634e-01 4.423609e+00 > Energy of MO: 5 unocc 1.678026e-01 4.566178e+00 > Energy of MO: 6 unocc 1.723111e-01 4.688861e+00 > Energy of MO: 7 unocc 2.337223e-01 6.359958e+00 < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 > Electronic energy(SCF): -6.799606e+00 -1.850282e+02 < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 > Total Dipole moment(SCF): 1.172045e-02 -2.508188e-03 -8.360306e-02 8.445787e-02 2.979042e-02 -6.375178e-03 -2.124978e-01 2.146705e-01 < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 > Electronic Dipole moment(SCF): 1.172045e-02 -2.507247e-03 -1.776169e-01 1.780209e-01 2.979042e-02 -6.372789e-03 -4.514573e-01 4.524840e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 7.464473e-02 > Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.788931e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.442701e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.327504e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.905338e-02 < Heats of formation: -1.457510e-02 -9.146013e+00 > Heats of formation: -1.669959e-02 -1.047915e+01 < Excitation energies: 1 3.351835e-01 9.120880e+00 7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) < Excitation energies: 5 3.702035e-01 1.007383e+01 7.283059e-01 (2 -> 4) < Excitation energies: 6 3.767711e-01 1.025255e+01 7.708540e-01 (1 -> 4) < Excitation energies: 7 3.830563e-01 1.042358e+01 -6.414688e-01 (2 -> 6) < Excitation energies: 8 3.838736e-01 1.044582e+01 -5.433396e-01 (1 -> 5) < Excitation energies: 9 3.946168e-01 1.073815e+01 5.999937e-01 (1 -> 6) < Excitation energies: 10 4.421947e-01 1.203283e+01 8.211359e-01 (3 -> 7) < Excitation energies: 11 4.495151e-01 1.223203e+01 8.064613e-01 (2 -> 7) < Excitation energies: 12 4.565517e-01 1.242350e+01 8.730919e-01 (1 -> 7) < Excitation energies: 13 9.959901e-01 2.710249e+01 9.934218e-01 (0 -> 4) < Excitation energies: 14 1.000643e+00 2.722909e+01 9.901657e-01 (0 -> 5) < Excitation energies: 15 1.004702e+00 2.733955e+01 9.926656e-01 (0 -> 6) < Excitation energies: 16 1.069512e+00 2.910314e+01 9.980946e-01 (0 -> 7) > Excitation energies: 1 3.354920e-01 9.129275e+00 7.080375e-01 (3 -> 4) > Excitation energies: 2 3.608244e-01 9.818609e+00 5.505456e-01 (3 -> 5) > Excitation energies: 3 3.631518e-01 9.881942e+00 5.838529e-01 (2 -> 5) > Excitation energies: 4 3.665409e-01 9.974165e+00 4.565959e-01 (2 -> 6) > Excitation energies: 5 3.703945e-01 1.007903e+01 7.274031e-01 (2 -> 4) > Excitation energies: 6 3.772308e-01 1.026505e+01 7.735203e-01 (1 -> 4) > Excitation energies: 7 3.833077e-01 1.043042e+01 -6.564627e-01 (2 -> 6) > Excitation energies: 8 3.841322e-01 1.045285e+01 -5.306737e-01 (1 -> 5) > Excitation energies: 9 3.949212e-01 1.074644e+01 5.980778e-01 (1 -> 6) > Excitation energies: 10 4.428546e-01 1.205078e+01 8.240470e-01 (3 -> 7) > Excitation energies: 11 4.502177e-01 1.225115e+01 8.081809e-01 (2 -> 7) > Excitation energies: 12 4.572465e-01 1.244241e+01 8.717541e-01 (1 -> 7) > Excitation energies: 13 9.968152e-01 2.712494e+01 9.932011e-01 (0 -> 4) > Excitation energies: 14 1.001321e+00 2.724756e+01 9.901513e-01 (0 -> 5) > Excitation energies: 15 1.005518e+00 2.736176e+01 9.929654e-01 (0 -> 6) > Excitation energies: 16 1.070798e+00 2.913813e+01 9.981017e-01 (0 -> 7) < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 < Total dipole moment: 5 2.616860e-01 -7.207160e-02 -2.753323e-01 3.866287e-01 6.651395e-01 -1.831878e-01 -6.998252e-01 9.827124e-01 < Total dipole moment: 6 -3.115842e-01 5.522824e-02 2.281511e-02 3.172623e-01 -7.919681e-01 1.403762e-01 5.799024e-02 8.064005e-01 < Total dipole moment: 7 3.244053e-01 -9.881393e-02 -2.260214e-02 3.398733e-01 8.245563e-01 -2.511600e-01 -5.744892e-02 8.638720e-01 < Total dipole moment: 8 -3.205788e-02 -1.207635e-02 1.388168e-02 3.696277e-02 -8.148301e-02 -3.069504e-02 3.528372e-02 9.395002e-02 < Total dipole moment: 9 -1.397725e-01 1.046771e-02 1.944155e-01 2.396734e-01 -3.552664e-01 2.660626e-02 4.941551e-01 6.091891e-01 < Total dipole moment: 10 -2.577611e-01 9.255896e-02 -4.302549e-01 5.100267e-01 -6.551636e-01 2.352615e-01 -1.093599e+00 1.296359e+00 < Total dipole moment: 11 5.638224e-01 -1.552471e-01 -3.680883e-02 5.859626e-01 1.433094e+00 -3.945988e-01 -9.355872e-02 1.489369e+00 < Total dipole moment: 12 -3.015698e-01 4.068479e-02 3.199774e-01 4.415712e-01 -7.665141e-01 1.034104e-01 8.133015e-01 1.122362e+00 < Total dipole moment: 13 7.654772e-02 -6.277916e-02 -7.026111e-02 1.213977e-01 1.945649e-01 -1.595687e-01 -1.785860e-01 3.085622e-01 < Total dipole moment: 14 -1.166763e-01 1.627834e-02 -1.363228e-01 1.801728e-01 -2.965617e-01 4.137541e-02 -3.464979e-01 4.579537e-01 < Total dipole moment: 15 6.200141e-02 -1.114806e-02 -2.230317e-01 2.317576e-01 1.575919e-01 -2.833554e-02 -5.668902e-01 5.890693e-01 < Total dipole moment: 16 4.517570e-03 -1.326020e-02 -1.009936e-01 1.019606e-01 1.148252e-02 -3.370406e-02 -2.567003e-01 2.591580e-01 > Total dipole moment: 0 1.172045e-02 -2.508188e-03 -8.360306e-02 8.445787e-02 2.979042e-02 -6.375178e-03 -2.124978e-01 2.146705e-01 > Total dipole moment: 1 -2.299952e-02 7.321899e-03 -2.399040e-01 2.411151e-01 -5.845896e-02 1.861041e-02 -6.097752e-01 6.128536e-01 > Total dipole moment: 2 -1.412565e-01 4.905309e-02 -3.921908e-01 4.197299e-01 -3.590384e-01 1.246805e-01 -9.968497e-01 1.066847e+00 > Total dipole moment: 3 8.100741e-02 -1.457328e-02 -2.455046e-01 2.589345e-01 2.059003e-01 -3.704159e-02 -6.240106e-01 6.581461e-01 > Total dipole moment: 4 7.384133e-02 -1.211914e-02 -6.399267e-02 9.846054e-02 1.876860e-01 -3.080379e-02 -1.626532e-01 2.502618e-01 > Total dipole moment: 5 2.645328e-01 -7.033896e-02 -2.766835e-01 3.892029e-01 6.723754e-01 -1.787838e-01 -7.032593e-01 9.892553e-01 > Total dipole moment: 6 -2.968670e-01 6.953181e-02 3.031379e-02 3.064044e-01 -7.545609e-01 1.767323e-01 7.704999e-02 7.788024e-01 > Total dipole moment: 7 3.330232e-01 -8.718377e-02 -9.914091e-03 3.443890e-01 8.464608e-01 -2.215991e-01 -2.519911e-02 8.753497e-01 > Total dipole moment: 8 -3.185692e-02 3.351957e-03 6.076405e-03 3.260401e-02 -8.097223e-02 8.519826e-03 1.544468e-02 8.287115e-02 > Total dipole moment: 9 -1.283755e-01 3.100930e-02 1.955699e-01 2.359861e-01 -3.262980e-01 7.881780e-02 4.970892e-01 5.998169e-01 > Total dipole moment: 10 -2.512901e-01 8.063401e-02 -4.345582e-01 5.084185e-01 -6.387157e-01 2.049512e-01 -1.104537e+00 1.292271e+00 > Total dipole moment: 11 5.758937e-01 -1.515422e-01 -2.998450e-02 5.962531e-01 1.463776e+00 -3.851818e-01 -7.621300e-02 1.515524e+00 > Total dipole moment: 12 -2.838706e-01 6.142383e-02 3.198611e-01 4.320492e-01 -7.215271e-01 1.561238e-01 8.130061e-01 1.098160e+00 > Total dipole moment: 13 8.532318e-02 -4.097961e-02 -6.904993e-02 1.171634e-01 2.168699e-01 -1.041598e-01 -1.755075e-01 2.977998e-01 > Total dipole moment: 14 -1.086724e-01 2.898943e-02 -1.368200e-01 1.771152e-01 -2.762177e-01 7.368379e-02 -3.477619e-01 4.501820e-01 > Total dipole moment: 15 6.972238e-02 -5.998474e-04 -2.245534e-01 2.351293e-01 1.772166e-01 -1.524660e-03 -5.707578e-01 5.976392e-01 > Total dipole moment: 16 1.625343e-02 -4.142288e-03 -1.007268e-01 1.021138e-01 4.131211e-02 -1.052865e-02 -2.560220e-01 2.595473e-01 < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 < Electronic dipole moment: 5 2.616860e-01 -7.207066e-02 -3.693462e-01 4.583561e-01 6.651395e-01 -1.831854e-01 -9.387846e-01 1.165025e+00 < Electronic dipole moment: 6 -3.115842e-01 5.522918e-02 -7.119876e-02 3.243520e-01 -7.919681e-01 1.403786e-01 -1.809692e-01 8.244207e-01 < Electronic dipole moment: 7 3.244053e-01 -9.881299e-02 -1.166160e-01 3.586114e-01 8.245563e-01 -2.511576e-01 -2.964084e-01 9.114994e-01 < Electronic dipole moment: 8 -3.205788e-02 -1.207541e-02 -8.013219e-02 8.714753e-02 -8.148301e-02 -3.069265e-02 -2.036758e-01 2.215070e-01 < Electronic dipole moment: 9 -1.397725e-01 1.046865e-02 1.004016e-01 1.724136e-01 -3.552664e-01 2.660865e-02 2.551956e-01 4.382317e-01 < Electronic dipole moment: 10 -2.577611e-01 9.255990e-02 -5.242688e-01 5.914946e-01 -6.551636e-01 2.352639e-01 -1.332559e+00 1.503430e+00 < Electronic dipole moment: 11 5.638224e-01 -1.552461e-01 -1.308227e-01 5.992592e-01 1.433094e+00 -3.945964e-01 -3.325182e-01 1.523165e+00 < Electronic dipole moment: 12 -3.015698e-01 4.068573e-02 2.259635e-01 3.790240e-01 -7.665141e-01 1.034128e-01 5.743420e-01 9.633830e-01 < Electronic dipole moment: 13 7.654772e-02 -6.277822e-02 -1.642750e-01 1.917992e-01 1.945649e-01 -1.595663e-01 -4.175454e-01 4.875050e-01 < Electronic dipole moment: 14 -1.166763e-01 1.627928e-02 -2.303366e-01 2.587148e-01 -2.965617e-01 4.137780e-02 -5.854574e-01 6.575875e-01 < Electronic dipole moment: 15 6.200141e-02 -1.114712e-02 -3.170456e-01 3.232435e-01 1.575919e-01 -2.833315e-02 -8.058497e-01 8.216031e-01 < Electronic dipole moment: 16 4.517570e-03 -1.325926e-02 -1.950075e-01 1.955100e-01 1.148252e-02 -3.370167e-02 -4.956598e-01 4.969369e-01 > Electronic dipole moment: 0 1.172045e-02 -2.507247e-03 -1.776169e-01 1.780209e-01 2.979042e-02 -6.372789e-03 -4.514573e-01 4.524840e-01 > Electronic dipole moment: 1 -2.299952e-02 7.322839e-03 -3.339178e-01 3.347891e-01 -5.845896e-02 1.861280e-02 -8.487347e-01 8.509491e-01 > Electronic dipole moment: 2 -1.412565e-01 4.905403e-02 -4.862046e-01 5.086793e-01 -3.590384e-01 1.246829e-01 -1.235809e+00 1.292934e+00 > Electronic dipole moment: 3 8.100741e-02 -1.457234e-02 -3.395185e-01 3.493528e-01 2.059003e-01 -3.703920e-02 -8.629701e-01 8.879663e-01 > Electronic dipole moment: 4 7.384133e-02 -1.211820e-02 -1.580065e-01 1.748298e-01 1.876860e-01 -3.080140e-02 -4.016127e-01 4.443731e-01 > Electronic dipole moment: 5 2.645328e-01 -7.033802e-02 -3.706973e-01 4.608053e-01 6.723754e-01 -1.787815e-01 -9.422188e-01 1.171251e+00 > Electronic dipole moment: 6 -2.968670e-01 6.953275e-02 -6.370008e-02 3.114844e-01 -7.545609e-01 1.767347e-01 -1.619095e-01 7.917146e-01 > Electronic dipole moment: 7 3.330232e-01 -8.718283e-02 -1.039280e-01 3.595919e-01 8.464608e-01 -2.215967e-01 -2.641586e-01 9.139917e-01 > Electronic dipole moment: 8 -3.185692e-02 3.352897e-03 -8.793747e-02 9.359008e-02 -8.097223e-02 8.522216e-03 -2.235148e-01 2.378823e-01 > Electronic dipole moment: 9 -1.283755e-01 3.101024e-02 1.015560e-01 1.665999e-01 -3.262980e-01 7.882019e-02 2.581298e-01 4.234548e-01 > Electronic dipole moment: 10 -2.512901e-01 8.063495e-02 -5.285721e-01 5.907937e-01 -6.387157e-01 2.049536e-01 -1.343497e+00 1.501648e+00 > Electronic dipole moment: 11 5.758937e-01 -1.515412e-01 -1.239984e-01 6.082713e-01 1.463776e+00 -3.851795e-01 -3.151725e-01 1.546072e+00 > Electronic dipole moment: 12 -2.838706e-01 6.142477e-02 2.258473e-01 3.679164e-01 -7.215271e-01 1.561262e-01 5.740466e-01 9.351504e-01 > Electronic dipole moment: 13 8.532318e-02 -4.097867e-02 -1.630638e-01 1.885447e-01 2.168699e-01 -1.041574e-01 -4.144669e-01 4.792329e-01 > Electronic dipole moment: 14 -1.086724e-01 2.899037e-02 -2.308339e-01 2.567770e-01 -2.762177e-01 7.368618e-02 -5.867214e-01 6.526621e-01 > Electronic dipole moment: 15 6.972238e-02 -5.989072e-04 -3.185672e-01 3.261083e-01 1.772166e-01 -1.522271e-03 -8.097173e-01 8.288849e-01 > Electronic dipole moment: 16 1.625343e-02 -4.141348e-03 -1.947407e-01 1.954616e-01 4.131211e-02 -1.052626e-02 -4.949815e-01 4.968140e-01 < Transition dipole moment: 0 -> 1 -4.132553e-02 2.831669e-02 -1.750714e-01 1.820979e-01 -1.050390e-01 7.197385e-02 -4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 9.273347e-01 -6.982404e-01 3.615470e-01 1.215815e+00 2.357050e+00 -1.774750e+00 9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 < Transition dipole moment: 0 -> 5 -7.970420e-02 -6.731063e-02 -2.017542e-01 2.271305e-01 -2.025879e-01 -1.710866e-01 -5.128082e-01 5.773081e-01 < Transition dipole moment: 0 -> 6 -7.701879e-02 -3.313881e-01 9.215032e-02 3.524793e-01 -1.957623e-01 -8.423046e-01 2.342228e-01 8.959131e-01 < Transition dipole moment: 0 -> 7 -3.364157e-02 1.053889e-01 5.352713e-03 1.107575e-01 -8.550835e-02 2.678719e-01 1.360524e-02 2.815176e-01 < Transition dipole moment: 0 -> 8 -1.602849e-01 7.043326e-02 1.376249e-01 2.226942e-01 -4.074037e-01 1.790235e-01 3.498078e-01 5.660324e-01 < Transition dipole moment: 0 -> 9 -1.073811e-01 7.117301e-02 -8.165563e-02 1.525252e-01 -2.729355e-01 1.809038e-01 -2.075479e-01 3.876804e-01 < Transition dipole moment: 0 -> 10 8.171440e-02 2.380444e-01 2.280176e-01 3.396092e-01 2.076973e-01 6.050486e-01 5.795631e-01 8.632007e-01 < Transition dipole moment: 0 -> 11 3.924665e-01 -4.583190e-02 7.442746e-02 4.020820e-01 9.975505e-01 -1.164931e-01 1.891758e-01 1.021991e+00 < Transition dipole moment: 0 -> 12 3.382303e-03 -3.061518e-01 3.364103e-01 4.548761e-01 8.596959e-03 -7.781605e-01 8.550698e-01 1.156180e+00 < Transition dipole moment: 0 -> 13 -3.425215e-02 1.238765e-01 1.172577e-01 1.739769e-01 -8.706030e-02 3.148628e-01 2.980393e-01 4.422053e-01 < Transition dipole moment: 0 -> 14 1.547775e-01 3.243474e-02 -3.187191e-03 1.581716e-01 3.934054e-01 8.244090e-02 -8.101034e-03 4.020322e-01 < Transition dipole moment: 0 -> 15 1.226402e-02 -9.617660e-02 1.074112e-01 1.446980e-01 3.117204e-02 -2.444566e-01 2.730120e-01 3.677857e-01 < Transition dipole moment: 0 -> 16 -1.662090e-04 1.212530e-03 2.354060e-02 2.357239e-02 -4.224612e-04 3.081945e-03 5.983424e-02 5.991505e-02 > Transition dipole moment: 0 -> 1 -3.286370e-02 2.565635e-03 -1.763658e-01 1.794199e-01 -8.353121e-02 6.521195e-03 -4.482773e-01 4.560401e-01 > Transition dipole moment: 0 -> 2 -5.529980e-01 -6.749640e-01 -7.772449e-01 1.168543e+00 -1.405581e+00 -1.715588e+00 -1.975560e+00 2.970141e+00 > Transition dipole moment: 0 -> 3 8.552224e-01 -8.289978e-01 1.871087e-01 1.205675e+00 2.173759e+00 -2.107103e+00 4.755830e-01 3.064521e+00 > Transition dipole moment: 0 -> 4 6.647744e-01 4.987901e-01 -8.878055e-01 1.216107e+00 1.689688e+00 1.267798e+00 -2.256577e+00 3.091035e+00 > Transition dipole moment: 0 -> 5 -6.109499e-02 -6.847341e-02 -1.999734e-01 2.200240e-01 -1.552880e-01 -1.740421e-01 -5.082817e-01 5.592453e-01 > Transition dipole moment: 0 -> 6 -7.212651e-02 -3.377562e-01 1.009425e-01 3.598206e-01 -1.833273e-01 -8.584908e-01 2.565704e-01 9.145730e-01 > Transition dipole moment: 0 -> 7 -2.648758e-02 1.101699e-01 -3.743397e-03 1.133712e-01 -6.732474e-02 2.800241e-01 -9.514768e-03 2.881608e-01 > Transition dipole moment: 0 -> 8 -1.665577e-01 7.973025e-02 1.395636e-01 2.314657e-01 -4.233476e-01 2.026541e-01 3.547353e-01 5.883273e-01 > Transition dipole moment: 0 -> 9 -1.041570e-01 7.634534e-02 -7.684692e-02 1.502755e-01 -2.647407e-01 1.940505e-01 -1.953254e-01 3.819624e-01 > Transition dipole moment: 0 -> 10 7.680713e-02 2.436122e-01 2.255180e-01 3.407413e-01 1.952243e-01 6.192005e-01 5.732098e-01 8.660781e-01 > Transition dipole moment: 0 -> 11 3.941838e-01 -4.960470e-02 7.769493e-02 4.048185e-01 1.001915e+00 -1.260826e-01 1.974809e-01 1.028946e+00 > Transition dipole moment: 0 -> 12 4.140078e-03 -3.097692e-01 3.368199e-01 4.576262e-01 1.052303e-02 -7.873549e-01 8.561111e-01 1.163170e+00 > Transition dipole moment: 0 -> 13 -3.372193e-02 1.201652e-01 1.191888e-01 1.725770e-01 -8.571261e-02 3.054296e-01 3.029477e-01 4.386470e-01 > Transition dipole moment: 0 -> 14 1.553814e-01 3.271097e-02 -4.650853e-03 1.588553e-01 3.949402e-01 8.314301e-02 -1.182129e-02 4.037701e-01 > Transition dipole moment: 0 -> 15 1.445436e-02 -9.596015e-02 1.057121e-01 1.435002e-01 3.673934e-02 -2.439064e-01 2.686933e-01 3.647413e-01 > Transition dipole moment: 0 -> 16 1.564134e-04 -1.737493e-03 2.381159e-02 2.387541e-02 3.975632e-04 -4.416268e-03 6.052304e-02 6.068525e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo_directCIS_singlet.in > temp.dat command: diff ch4_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet.in > temp.dat command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet.in > temp.dat command: diff c2h6_mndo_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- ---------- Test of MNDO/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_mndo_davidsonCIS_singlet.in > temp.dat command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.150663e+00 -3.131140e+01 < Energy of MO: 1 occ -5.243128e-01 -1.426739e+01 < Energy of MO: 2 occ -5.164948e-01 -1.405465e+01 < Energy of MO: 3 occ -5.075206e-01 -1.381045e+01 < Energy of MO: 4 unocc 1.623294e-01 4.417242e+00 < Energy of MO: 5 unocc 1.678097e-01 4.566370e+00 < Energy of MO: 6 unocc 1.721283e-01 4.683886e+00 < Energy of MO: 7 unocc 2.330809e-01 6.342505e+00 > Energy of MO: 0 occ -1.151305e+00 -3.132886e+01 > Energy of MO: 1 occ -5.245345e-01 -1.427342e+01 > Energy of MO: 2 occ -5.164791e-01 -1.405422e+01 > Energy of MO: 3 occ -5.077565e-01 -1.381687e+01 > Energy of MO: 4 unocc 1.625634e-01 4.423609e+00 > Energy of MO: 5 unocc 1.678026e-01 4.566178e+00 > Energy of MO: 6 unocc 1.723111e-01 4.688861e+00 > Energy of MO: 7 unocc 2.337223e-01 6.359958e+00 < Electronic energy(SCF): -6.797482e+00 -1.849704e+02 > Electronic energy(SCF): -6.799606e+00 -1.850282e+02 < Total Dipole moment(SCF): 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 > Total Dipole moment(SCF): 1.172045e-02 -2.508188e-03 -8.360306e-02 8.445787e-02 2.979042e-02 -6.375178e-03 -2.124978e-01 2.146705e-01 < Electronic Dipole moment(SCF): 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 > Electronic Dipole moment(SCF): 1.172045e-02 -2.507247e-03 -1.776169e-01 1.780209e-01 2.979042e-02 -6.372789e-03 -4.514573e-01 4.524840e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 7.461774e-02 < Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.852921e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.419457e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.306292e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.883104e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 7.464473e-02 > Mulliken charge(SCF): 0 1 H 1.000000e+00 -1.788931e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.442701e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.327504e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.905338e-02 < Heats of formation: -1.457510e-02 -9.146013e+00 > Heats of formation: -1.669959e-02 -1.047915e+01 < Excitation energies: 1 3.351835e-01 9.120880e+00 -7.120188e-01 (3 -> 4) < Excitation energies: 2 3.604646e-01 9.808820e+00 5.156500e-01 (3 -> 5) < Excitation energies: 3 3.624373e-01 9.862499e+00 -6.139648e-01 (2 -> 5) < Excitation energies: 4 3.665358e-01 9.974026e+00 4.590291e-01 (2 -> 6) > Excitation energies: 1 3.354920e-01 9.129275e+00 -7.080375e-01 (3 -> 4) > Excitation energies: 2 3.608244e-01 9.818609e+00 5.505456e-01 (3 -> 5) > Excitation energies: 3 3.631518e-01 9.881942e+00 -5.838529e-01 (2 -> 5) > Excitation energies: 4 3.665409e-01 9.974165e+00 4.565959e-01 (2 -> 6) < Total dipole moment: 0 3.820607e-03 -9.002684e-03 -8.380005e-02 8.436879e-02 9.711017e-03 -2.288254e-02 -2.129985e-01 2.144441e-01 < Total dipole moment: 1 -4.016423e-02 7.312757e-03 -2.414350e-01 2.448622e-01 -1.020873e-01 1.858718e-02 -6.136667e-01 6.223778e-01 < Total dipole moment: 2 -2.306116e-01 8.182199e-02 -4.189657e-01 4.851894e-01 -5.861564e-01 2.079708e-01 -1.064905e+00 1.233229e+00 < Total dipole moment: 3 1.336935e-01 -3.338199e-02 -2.271000e-01 2.656364e-01 3.398151e-01 -8.484858e-02 -5.772307e-01 6.751806e-01 < Total dipole moment: 4 7.993588e-02 -2.562809e-02 -4.398256e-02 9.476819e-02 2.031768e-01 -6.514013e-02 -1.117925e-01 2.408768e-01 > Total dipole moment: 0 1.172045e-02 -2.508188e-03 -8.360306e-02 8.445787e-02 2.979042e-02 -6.375178e-03 -2.124978e-01 2.146705e-01 > Total dipole moment: 1 -2.299952e-02 7.321899e-03 -2.399040e-01 2.411151e-01 -5.845896e-02 1.861041e-02 -6.097752e-01 6.128536e-01 > Total dipole moment: 2 -1.412565e-01 4.905309e-02 -3.921908e-01 4.197299e-01 -3.590384e-01 1.246805e-01 -9.968497e-01 1.066847e+00 > Total dipole moment: 3 8.100741e-02 -1.457328e-02 -2.455046e-01 2.589345e-01 2.059003e-01 -3.704159e-02 -6.240106e-01 6.581461e-01 > Total dipole moment: 4 7.384133e-02 -1.211914e-02 -6.399267e-02 9.846054e-02 1.876860e-01 -3.080379e-02 -1.626532e-01 2.502618e-01 < Electronic dipole moment: 0 3.820607e-03 -9.001744e-03 -1.778139e-01 1.780826e-01 9.711017e-03 -2.288015e-02 -4.519580e-01 4.526409e-01 < Electronic dipole moment: 1 -4.016423e-02 7.313697e-03 -3.354489e-01 3.379240e-01 -1.020873e-01 1.858957e-02 -8.526262e-01 8.589172e-01 < Electronic dipole moment: 2 -2.306116e-01 8.182293e-02 -5.129795e-01 5.683526e-01 -5.861564e-01 2.079732e-01 -1.303864e+00 1.444609e+00 < Electronic dipole moment: 3 1.336935e-01 -3.338105e-02 -3.211138e-01 3.494315e-01 3.398151e-01 -8.484619e-02 -8.161901e-01 8.881664e-01 < Electronic dipole moment: 4 7.993588e-02 -2.562715e-02 -1.379964e-01 1.615225e-01 2.031768e-01 -6.513774e-02 -3.507520e-01 4.105493e-01 > Electronic dipole moment: 0 1.172045e-02 -2.507247e-03 -1.776169e-01 1.780209e-01 2.979042e-02 -6.372789e-03 -4.514573e-01 4.524840e-01 > Electronic dipole moment: 1 -2.299952e-02 7.322839e-03 -3.339178e-01 3.347891e-01 -5.845896e-02 1.861280e-02 -8.487347e-01 8.509491e-01 > Electronic dipole moment: 2 -1.412565e-01 4.905403e-02 -4.862046e-01 5.086793e-01 -3.590384e-01 1.246829e-01 -1.235809e+00 1.292934e+00 > Electronic dipole moment: 3 8.100741e-02 -1.457234e-02 -3.395185e-01 3.493528e-01 2.059003e-01 -3.703920e-02 -8.629701e-01 8.879663e-01 > Electronic dipole moment: 4 7.384133e-02 -1.211820e-02 -1.580065e-01 1.748298e-01 1.876860e-01 -3.080140e-02 -4.016127e-01 4.443731e-01 < Transition dipole moment: 0 -> 1 4.132553e-02 -2.831669e-02 1.750714e-01 1.820979e-01 1.050390e-01 -7.197385e-02 4.449873e-01 4.628467e-01 < Transition dipole moment: 0 -> 2 -3.812840e-01 -8.383885e-01 -7.083415e-01 1.161904e+00 -9.691275e-01 -2.130972e+00 -1.800425e+00 2.953266e+00 < Transition dipole moment: 0 -> 3 -9.273347e-01 6.982404e-01 -3.615470e-01 1.215815e+00 -2.357050e+00 1.774750e+00 -9.189609e-01 3.090293e+00 < Transition dipole moment: 0 -> 4 6.864589e-01 4.646073e-01 -8.923819e-01 1.217962e+00 1.744805e+00 1.180914e+00 -2.268209e+00 3.095751e+00 > Transition dipole moment: 0 -> 1 3.286370e-02 -2.565635e-03 1.763658e-01 1.794199e-01 8.353121e-02 -6.521195e-03 4.482773e-01 4.560401e-01 > Transition dipole moment: 0 -> 2 -5.529980e-01 -6.749640e-01 -7.772449e-01 1.168543e+00 -1.405581e+00 -1.715588e+00 -1.975560e+00 2.970141e+00 > Transition dipole moment: 0 -> 3 -8.552224e-01 8.289978e-01 -1.871087e-01 1.205675e+00 -2.173759e+00 2.107103e+00 -4.755830e-01 3.064521e+00 > Transition dipole moment: 0 -> 4 6.647744e-01 4.987901e-01 -8.878055e-01 1.216107e+00 1.689688e+00 1.267798e+00 -2.256577e+00 3.091035e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_mndo_davidsonCIS_singlet.in > temp.dat command: diff ch4_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 > Energy of MO: 0 occ -1.956636e+00 -5.324320e+01 > Energy of MO: 1 occ -1.837672e+00 -5.000599e+01 > Energy of MO: 2 occ -1.795882e+00 -4.886883e+01 > Energy of MO: 3 occ -1.723165e+00 -4.689007e+01 > Energy of MO: 4 occ -1.537492e+00 -4.183763e+01 > Energy of MO: 5 occ -1.414386e+00 -3.848771e+01 > Energy of MO: 6 occ -9.814820e-01 -2.670770e+01 > Energy of MO: 7 unocc -1.909908e-01 -5.197167e+00 > Energy of MO: 8 unocc 1.117853e-01 3.041856e+00 > Energy of MO: 9 unocc 1.211059e-01 3.295486e+00 > Energy of MO: 10 unocc 1.224970e-01 3.333339e+00 > Energy of MO: 11 unocc 1.431896e-01 3.896417e+00 > Energy of MO: 12 unocc 2.923909e-01 7.956424e+00 > Energy of MO: 13 unocc 4.762231e-01 1.295879e+01 < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 > Electronic energy(SCF): -1.965296e+01 -5.347885e+02 < Core repulsion energy: 2.207380e+01 6.006635e+02 > Core repulsion energy: 2.183966e+01 5.942921e+02 < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 > Total Dipole moment(SCF): 7.506359e-01 -1.907983e-02 -7.601756e-02 7.547164e-01 1.907926e+00 -4.849610e-02 -1.932174e-01 1.918298e+00 < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 > Electronic Dipole moment(SCF): 7.783228e-01 -7.744245e-03 -6.187316e-02 7.808166e-01 1.978300e+00 -1.968391e-02 -1.572659e-01 1.984638e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.643841e+00 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.649160e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.701083e-01 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.864241e-01 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.816942e-01 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911590e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.883507e-01 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.752645e-01 < Heats of formation: -2.736798e-02 -1.717367e+01 > Heats of formation: -7.128292e+00 -4.473070e+03 < < Davidson iter=7 < < Davidson iter=8 < < Davidson iter=9 < < Davidson iter=10 < < Davidson iter=11 < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 -3.906344e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965738e-01 (6 -> 8) > Excitation energies: 1 5.941424e-01 1.616757e+01 9.974646e-01 (6 -> 7) > Excitation energies: 2 8.446248e-01 2.298359e+01 9.828394e-01 (6 -> 8) > Excitation energies: 3 8.490358e-01 2.310362e+01 9.772373e-01 (6 -> 9) > Excitation energies: 4 8.541976e-01 2.324408e+01 9.389922e-01 (6 -> 10) < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531738e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322222e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444247e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860627e-02 2.103779e-03 4.105501e-02 9.286581e-02 -4.729242e-02 5.347273e-03 1.043514e-01 < Total dipole moment: 4 3.620674e-02 -2.106365e-02 2.930635e-04 4.188903e-02 9.202836e-02 -5.353847e-02 7.448932e-04 1.064713e-01 > Total dipole moment: 0 7.506359e-01 -1.907983e-02 -7.601756e-02 7.547164e-01 1.907926e+00 -4.849610e-02 -1.932174e-01 1.918298e+00 > Total dipole moment: 1 1.636429e+00 1.693443e-02 -1.384428e-01 1.642362e+00 4.159388e+00 4.304304e-02 -3.518867e-01 4.174468e+00 > Total dipole moment: 2 2.072426e+00 3.459070e-01 -3.184247e-01 2.125087e+00 5.267583e+00 8.792081e-01 -8.093549e-01 5.401434e+00 > Total dipole moment: 3 2.465474e+00 -6.339109e-01 -4.369241e-03 2.545667e+00 6.266610e+00 -1.611241e+00 -1.110550e-02 6.470442e+00 > Total dipole moment: 4 5.077609e-01 -1.733432e-01 2.590531e-01 5.957999e-01 1.290600e+00 -4.405944e-01 6.584475e-01 1.514373e+00 < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422312e-02 -7.270683e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848024e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389365e-02 -9.728068e-03 1.443746e-02 6.622291e-02 1.624015e-01 -2.472629e-02 3.669638e-02 1.683219e-01 > Electronic dipole moment: 0 7.783228e-01 -7.744245e-03 -6.187316e-02 7.808166e-01 1.978300e+00 -1.968391e-02 -1.572659e-01 1.984638e+00 > Electronic dipole moment: 1 1.664116e+00 2.827002e-02 -1.242984e-01 1.668991e+00 4.229761e+00 7.185523e-02 -3.159352e-01 4.242152e+00 > Electronic dipole moment: 2 2.100113e+00 3.572426e-01 -3.042803e-01 2.151902e+00 5.337956e+00 9.080203e-01 -7.734034e-01 5.469591e+00 > Electronic dipole moment: 3 2.493161e+00 -6.225753e-01 9.775160e-03 2.569736e+00 6.336983e+00 -1.582429e+00 2.484598e-02 6.531620e+00 > Electronic dipole moment: 4 5.354479e-01 -1.620076e-01 2.731975e-01 6.225655e-01 1.360973e+00 -4.117822e-01 6.943990e-01 1.582404e+00 < Transition dipole moment: 0 -> 1 -2.360388e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875580e-02 -3.176505e-02 -5.235532e-02 7.827660e-02 -1.239249e-01 -8.073871e-02 -1.330740e-01 1.989593e-01 < Transition dipole moment: 0 -> 3 -2.744886e-01 -2.689793e-01 -7.443261e-01 8.376844e-01 -6.976805e-01 -6.836774e-01 -1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996160e-01 5.793969e-01 -5.636634e-01 9.017262e-01 1.015723e+00 1.472680e+00 -1.432690e+00 2.291960e+00 > Transition dipole moment: 0 -> 1 -4.417239e+00 9.568518e-03 6.507183e-02 4.417729e+00 -1.122750e+01 2.432075e-02 1.653961e-01 1.122875e+01 > Transition dipole moment: 0 -> 2 -9.326538e-03 4.554029e-01 -1.594716e+00 1.658493e+00 -2.370570e-02 1.157519e+00 -4.053366e+00 4.215470e+00 > Transition dipole moment: 0 -> 3 3.570599e-02 -1.438162e+00 -6.745019e-01 1.588880e+00 9.075560e-02 -3.655445e+00 -1.714413e+00 4.038530e+00 > Transition dipole moment: 0 -> 4 2.486299e-02 -1.692695e-01 6.590773e-01 6.809209e-01 6.319543e-02 -4.302402e-01 1.675208e+00 1.730729e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > ------------------------------------------------ ---------- Test of MNDO/HF-Force ------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_force.in > temp.dat command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 3.074803e-10 8.367031e-09 > Error: 3.074732e-10 8.366837e-09 < Error: 1.227439e-09 3.340060e-08 > Error: 1.227432e-09 3.340040e-08 < Error: 2.730806e-09 7.430960e-08 > Error: 2.730820e-09 7.430999e-08 < Error: 4.810836e-09 1.309106e-07 > Error: 4.810854e-09 1.309110e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500372e-09 2.040971e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_force.in > temp.dat command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 3.074803e-10 8.367031e-09 > Error: 3.074874e-10 8.367224e-09 < Error: 1.227439e-09 3.340060e-08 > Error: 1.227454e-09 3.340098e-08 < Error: 2.730806e-09 7.430960e-08 > Error: 2.730820e-09 7.430999e-08 < Error: 4.810836e-09 1.309106e-07 > Error: 4.810861e-09 1.309112e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500386e-09 2.040975e-07 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_force.in > temp.dat command: diff c2h6_mndo_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error: 3.074803e-10 8.367031e-09 > Error: 3.074874e-10 8.367224e-09 < Error: 1.227439e-09 3.340060e-08 > Error: 1.227454e-09 3.340098e-08 < Error: 2.730806e-09 7.430960e-08 > Error: 2.730820e-09 7.430999e-08 < Error: 4.810836e-09 1.309106e-07 > Error: 4.810861e-09 1.309112e-07 < Error: 7.500400e-09 2.040979e-07 > Error: 7.500386e-09 2.040975e-07 --------------------------------------------------- ---------- Test of MNDO/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.675361e-07 7.280087e-06 > Error: 2.675362e-07 7.280087e-06 < Error: 2.198940e-07 5.983667e-06 > Error: 2.198940e-07 5.983668e-06 < Error: 2.892434e-07 7.870777e-06 > Error: 2.892435e-07 7.870778e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.315630e+00 -3.580040e+01 < Energy of MO: 1 occ -9.012459e-01 -2.452434e+01 < Energy of MO: 2 occ -5.665117e-01 -1.541569e+01 < Energy of MO: 3 occ -5.600988e-01 -1.524119e+01 < Energy of MO: 4 occ -4.863008e-01 -1.323303e+01 < Energy of MO: 5 occ -4.692403e-01 -1.276878e+01 < Energy of MO: 6 occ -4.631586e-01 -1.260329e+01 < Energy of MO: 7 unocc 1.376577e-01 3.745888e+00 < Energy of MO: 8 unocc 1.425368e-01 3.878655e+00 < Energy of MO: 9 unocc 1.581580e-01 4.303733e+00 < Energy of MO: 10 unocc 1.722615e-01 4.687511e+00 < Energy of MO: 11 unocc 1.780244e-01 4.844330e+00 < Energy of MO: 12 unocc 2.129567e-01 5.794894e+00 < Energy of MO: 13 unocc 2.198782e-01 5.983239e+00 > Energy of MO: 0 occ -1.245804e+00 -3.390034e+01 > Energy of MO: 1 occ -8.570615e-01 -2.332202e+01 > Energy of MO: 2 occ -5.351869e-01 -1.456329e+01 > Energy of MO: 3 occ -5.173345e-01 -1.407750e+01 > Energy of MO: 4 occ -4.966856e-01 -1.351561e+01 > Energy of MO: 5 occ -4.511467e-01 -1.227642e+01 > Energy of MO: 6 occ -3.545651e-01 -9.648285e+00 > Energy of MO: 7 unocc -1.451449e-02 -3.949625e-01 > Energy of MO: 8 unocc 1.097477e-01 2.986411e+00 > Energy of MO: 9 unocc 1.536238e-01 4.180349e+00 > Energy of MO: 10 unocc 1.664686e-01 4.529876e+00 > Energy of MO: 11 unocc 2.069097e-01 5.630345e+00 > Energy of MO: 12 unocc 2.229551e-01 6.066967e+00 > Energy of MO: 13 unocc 2.627421e-01 7.149634e+00 < Electronic energy(SCF): -1.255203e+01 -3.415609e+02 > Electronic energy(SCF): -1.222495e+01 -3.326605e+02 < Total Dipole moment(SCF): -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 > Total Dipole moment(SCF): 1.706033e+00 2.404762e-01 -4.830367e-01 1.789330e+00 4.336304e+00 6.112297e-01 -1.227757e+00 4.548024e+00 < Electronic Dipole moment(SCF): 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 > Electronic Dipole moment(SCF): 1.733720e+00 2.518118e-01 -4.688923e-01 1.813575e+00 4.406678e+00 6.400419e-01 -1.191805e+00 4.609649e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051891e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158409e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.415141e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.292748e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.764821e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526590e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926177e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.465817e-03 > Mulliken charge(SCF): 0 0 C 4.000000e+00 4.251128e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.957493e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 -6.444135e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 -1.863327e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -7.949080e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.784663e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 2.242335e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 3.231231e-02 < Heats of formation: -2.736798e-02 -1.717367e+01 > Heats of formation: 2.997145e-01 1.880737e+02 < Excitation energies: 1 3.011267e-01 8.194141e+00 6.653826e-01 (6 -> 7) < Excitation energies: 2 3.326270e-01 9.051315e+00 5.822900e-01 (5 -> 7) < Excitation energies: 3 3.369532e-01 9.169038e+00 3.906342e-01 (6 -> 10) < Excitation energies: 4 3.393677e-01 9.234738e+00 4.965736e-01 (6 -> 8) < Excitation energies: 5 3.395975e-01 9.240993e+00 3.882422e-01 (6 -> 9) < Excitation energies: 6 3.412425e-01 9.285754e+00 -5.484816e-01 (6 -> 10) < Excitation energies: 7 3.418933e-01 9.303464e+00 5.579557e-01 (5 -> 9) < Excitation energies: 8 3.423549e-01 9.316026e+00 5.991176e-01 (5 -> 7) < Excitation energies: 9 3.479466e-01 9.468185e+00 5.711426e-01 (4 -> 9) < Excitation energies: 10 3.516116e-01 9.567916e+00 -6.599955e-01 (5 -> 11) < Excitation energies: 11 3.553193e-01 9.668806e+00 7.318305e-01 (4 -> 7) < Excitation energies: 12 3.586735e-01 9.760082e+00 -4.618421e-01 (5 -> 9) < Excitation energies: 13 3.591264e-01 9.772405e+00 5.257466e-01 (6 -> 11) < Excitation energies: 14 3.736993e-01 1.016896e+01 8.979543e-01 (4 -> 10) < Excitation energies: 15 3.740045e-01 1.017726e+01 7.641536e-01 (4 -> 11) < Excitation energies: 16 3.934360e-01 1.070602e+01 6.728356e-01 (6 -> 12) < Excitation energies: 17 3.947604e-01 1.074206e+01 6.318132e-01 (5 -> 12) < Excitation energies: 18 4.020398e-01 1.094015e+01 8.509302e-01 (6 -> 13) < Excitation energies: 19 4.068884e-01 1.107209e+01 8.008212e-01 (5 -> 13) < Excitation energies: 20 4.129235e-01 1.123631e+01 -7.989012e-01 (4 -> 13) < Excitation energies: 21 4.332781e-01 1.179019e+01 8.812789e-01 (4 -> 12) < Excitation energies: 22 4.490127e-01 1.221835e+01 6.679468e-01 (3 -> 9) < Excitation energies: 23 4.536810e-01 1.234539e+01 6.165123e-01 (2 -> 9) < Excitation energies: 24 4.593846e-01 1.250059e+01 8.477829e-01 (3 -> 7) < Excitation energies: 25 4.626100e-01 1.258836e+01 7.263365e-01 (3 -> 8) < Excitation energies: 26 4.651862e-01 1.265846e+01 7.653383e-01 (2 -> 7) < Excitation energies: 27 4.721316e-01 1.284746e+01 8.039394e-01 (2 -> 8) < Excitation energies: 28 4.817796e-01 1.311000e+01 9.093485e-01 (3 -> 10) < Excitation energies: 29 4.852509e-01 1.320445e+01 7.022122e-01 (3 -> 11) < Excitation energies: 30 4.908436e-01 1.335664e+01 7.016672e-01 (2 -> 10) < Excitation energies: 31 4.943882e-01 1.345310e+01 9.212115e-01 (2 -> 11) < Excitation energies: 32 5.278149e-01 1.436269e+01 8.144999e-01 (3 -> 13) < Excitation energies: 33 5.344688e-01 1.454375e+01 7.119911e-01 (2 -> 13) < Excitation energies: 34 5.358615e-01 1.458165e+01 8.298374e-01 (3 -> 12) < Excitation energies: 35 5.418551e-01 1.474475e+01 8.993310e-01 (2 -> 12) < Excitation energies: 36 7.737954e-01 2.105621e+01 9.867442e-01 (1 -> 7) < Excitation energies: 37 7.773760e-01 2.115365e+01 9.811282e-01 (1 -> 8) < Excitation energies: 38 7.959520e-01 2.165913e+01 9.737620e-01 (1 -> 9) < Excitation energies: 39 8.069113e-01 2.195735e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111176e-01 2.207181e+01 9.827356e-01 (1 -> 11) < Excitation energies: 41 8.524795e-01 2.319733e+01 9.441049e-01 (1 -> 13) < Excitation energies: 42 8.579763e-01 2.334691e+01 9.494105e-01 (1 -> 12) < Excitation energies: 43 1.156902e+00 3.148117e+01 8.521422e-01 (0 -> 9) < Excitation energies: 44 1.182231e+00 3.217039e+01 9.879524e-01 (0 -> 7) < Excitation energies: 45 1.187374e+00 3.231035e+01 9.450683e-01 (0 -> 8) < Excitation energies: 46 1.209078e+00 3.290095e+01 9.933182e-01 (0 -> 10) < Excitation energies: 47 1.214460e+00 3.304739e+01 9.923907e-01 (0 -> 11) < Excitation energies: 48 1.251950e+00 3.406758e+01 8.966761e-01 (0 -> 13) < Excitation energies: 49 1.264508e+00 3.440929e+01 9.869124e-01 (0 -> 12) > Excitation energies: 1 2.156435e-02 5.868005e-01 9.905705e-01 (6 -> 7) > Excitation energies: 2 1.680794e-01 4.573709e+00 9.742067e-01 (5 -> 7) > Excitation energies: 3 1.982405e-01 5.394441e+00 9.230585e-01 (6 -> 8) > Excitation energies: 4 2.078040e-01 5.654679e+00 9.231690e-01 (4 -> 7) > Excitation energies: 5 2.329037e-01 6.337684e+00 8.663373e-01 (6 -> 9) > Excitation energies: 6 2.354184e-01 6.406113e+00 -8.244321e-01 (3 -> 7) > Excitation energies: 7 2.420864e-01 6.587559e+00 5.447634e-01 (6 -> 10) > Excitation energies: 8 2.573362e-01 7.002530e+00 7.746980e-01 (2 -> 7) > Excitation energies: 9 2.579035e-01 7.017967e+00 7.123762e-01 (5 -> 8) > Excitation energies: 10 2.807407e-01 7.639406e+00 7.640037e-01 (6 -> 12) > Excitation energies: 11 2.904945e-01 7.904821e+00 -6.800299e-01 (6 -> 11) > Excitation energies: 12 3.150619e-01 8.573340e+00 7.444301e-01 (5 -> 9) > Excitation energies: 13 3.264171e-01 8.882332e+00 -5.484714e-01 (6 -> 13) > Excitation energies: 14 3.344696e-01 9.101453e+00 4.961229e-01 (6 -> 13) > Excitation energies: 15 3.406074e-01 9.268473e+00 6.493976e-01 (5 -> 10) > Excitation energies: 16 3.586240e-01 9.758734e+00 -5.737222e-01 (3 -> 8) > Excitation energies: 17 3.615582e-01 9.838578e+00 4.448303e-01 (5 -> 11) > Excitation energies: 18 3.684958e-01 1.002736e+01 5.528004e-01 (4 -> 9) > Excitation energies: 19 3.777484e-01 1.027914e+01 4.520477e-01 (2 -> 10) > Excitation energies: 20 3.830706e-01 1.042397e+01 6.372388e-01 (2 -> 8) > Excitation energies: 21 4.111686e-01 1.118856e+01 5.443202e-01 (3 -> 10) > Excitation energies: 22 4.157135e-01 1.131223e+01 5.006123e-01 (2 -> 8) > Excitation energies: 23 4.322029e-01 1.176093e+01 6.206745e-01 (3 -> 9) > Excitation energies: 24 4.339097e-01 1.180738e+01 4.894452e-01 (5 -> 13) > Excitation energies: 25 4.467179e-01 1.215591e+01 -5.033390e-01 (2 -> 10) > Excitation energies: 26 4.511451e-01 1.227638e+01 5.073661e-01 (3 -> 12) > Excitation energies: 27 4.541655e-01 1.235857e+01 5.033387e-01 (4 -> 11) > Excitation energies: 28 4.649176e-01 1.265115e+01 -5.769791e-01 (3 -> 11) > Excitation energies: 29 4.773996e-01 1.299081e+01 4.605415e-01 (4 -> 11) > Excitation energies: 30 4.859900e-01 1.322457e+01 4.690005e-01 (4 -> 12) > Excitation energies: 31 4.955699e-01 1.348525e+01 -4.797233e-01 (2 -> 11) > Excitation energies: 32 4.989107e-01 1.357616e+01 6.611392e-01 (2 -> 11) > Excitation energies: 33 5.196536e-01 1.414061e+01 5.996133e-01 (2 -> 12) > Excitation energies: 34 5.260377e-01 1.431433e+01 -5.335642e-01 (2 -> 13) > Excitation energies: 35 5.538071e-01 1.506998e+01 7.633062e-01 (2 -> 13) > Excitation energies: 36 6.000947e-01 1.632954e+01 9.642107e-01 (1 -> 7) > Excitation energies: 37 6.984216e-01 1.900517e+01 9.816920e-01 (1 -> 8) > Excitation energies: 38 7.320817e-01 1.992112e+01 9.536608e-01 (1 -> 9) > Excitation energies: 39 7.541099e-01 2.052054e+01 9.413797e-01 (1 -> 10) > Excitation energies: 40 7.926097e-01 2.156818e+01 9.509577e-01 (1 -> 11) > Excitation energies: 41 8.160961e-01 2.220728e+01 9.464510e-01 (1 -> 12) > Excitation energies: 42 8.536292e-01 2.322862e+01 9.713564e-01 (1 -> 13) > Excitation energies: 43 9.813596e-01 2.670437e+01 9.871878e-01 (0 -> 7) > Excitation energies: 44 1.095046e+00 2.979795e+01 9.869053e-01 (0 -> 8) > Excitation energies: 45 1.136727e+00 3.093216e+01 9.502670e-01 (0 -> 9) > Excitation energies: 46 1.143561e+00 3.111812e+01 9.378752e-01 (0 -> 10) > Excitation energies: 47 1.184538e+00 3.223318e+01 9.822267e-01 (0 -> 11) > Excitation energies: 48 1.201888e+00 3.270530e+01 9.818045e-01 (0 -> 12) > Excitation energies: 49 1.248511e+00 3.397398e+01 9.826041e-01 (0 -> 13) < Total dipole moment: 0 -1.995847e-02 -3.192655e-02 -1.222776e-02 3.958742e-02 -5.072938e-02 -8.114922e-02 -3.107987e-02 1.006212e-01 < Total dipole moment: 1 -6.026322e-03 -2.770573e-02 -7.716075e-03 2.938472e-02 -1.531739e-02 -7.042096e-02 -1.961231e-02 7.468853e-02 < Total dipole moment: 2 3.322221e-03 -2.399805e-02 -5.333043e-03 2.480695e-02 8.444245e-03 -6.099696e-02 -1.355525e-02 6.305299e-02 < Total dipole moment: 3 3.653621e-02 -1.860629e-02 2.103777e-03 4.105502e-02 9.286581e-02 -4.729249e-02 5.347268e-03 1.043515e-01 < Total dipole moment: 4 3.620669e-02 -2.106372e-02 2.930467e-04 4.188902e-02 9.202823e-02 -5.353864e-02 7.448506e-04 1.064713e-01 < Total dipole moment: 5 1.512764e-02 -2.217395e-02 -2.333096e-03 2.694388e-02 3.845063e-02 -5.636056e-02 -5.930140e-03 6.848453e-02 < Total dipole moment: 6 2.676559e-02 -1.917314e-02 -1.517795e-03 3.295922e-02 6.803136e-02 -4.873328e-02 -3.857852e-03 8.377399e-02 < Total dipole moment: 7 -8.192142e-03 -2.960778e-02 -7.725987e-03 3.167684e-02 -2.082235e-02 -7.525548e-02 -1.963751e-02 8.051452e-02 < Total dipole moment: 8 -3.691392e-02 -2.817138e-02 -1.265158e-02 4.812823e-02 -9.382585e-02 -7.160453e-02 -3.215711e-02 1.223298e-01 < Total dipole moment: 9 3.409517e-03 -3.392240e-02 -1.432582e-02 3.698085e-02 8.666130e-03 -8.622215e-02 -3.641261e-02 9.399596e-02 < Total dipole moment: 10 -4.597381e-02 -3.424075e-02 -8.768531e-03 5.799058e-02 -1.168538e-01 -8.703133e-02 -2.228739e-02 1.473974e-01 < Total dipole moment: 11 -1.802043e-02 -3.009482e-02 -1.318016e-02 3.747200e-02 -4.580338e-02 -7.649341e-02 -3.350063e-02 9.524434e-02 < Total dipole moment: 12 -4.887768e-03 -2.922452e-02 -7.294540e-03 3.051513e-02 -1.242347e-02 -7.428134e-02 -1.854087e-02 7.756174e-02 < Total dipole moment: 13 1.165314e-02 -2.674171e-02 -3.667489e-03 2.940009e-02 2.961933e-02 -6.797066e-02 -9.321828e-03 7.472758e-02 < Total dipole moment: 14 2.085400e-02 -2.663268e-02 -2.047896e-02 3.954209e-02 5.300558e-02 -6.769354e-02 -5.205234e-02 1.005060e-01 < Total dipole moment: 15 -1.991653e-02 -4.418243e-02 -8.452374e-03 4.919550e-02 -5.062278e-02 -1.123005e-01 -2.148380e-02 1.250425e-01 < Total dipole moment: 16 -1.910499e-02 -1.611953e-02 8.075904e-03 2.626900e-02 -4.856005e-02 -4.097177e-02 2.052691e-02 6.676914e-02 < Total dipole moment: 17 -4.645460e-02 -1.652726e-02 -6.985405e-03 4.979936e-02 -1.180758e-01 -4.200812e-02 -1.775513e-02 1.265774e-01 < Total dipole moment: 18 1.238301e-01 1.016073e-03 1.504038e-02 1.247443e-01 3.147449e-01 2.582601e-03 3.822883e-02 3.170685e-01 < Total dipole moment: 19 3.100935e-02 -1.469296e-02 -3.429399e-03 3.448512e-02 7.881793e-02 -3.734579e-02 -8.716665e-03 8.765246e-02 < Total dipole moment: 20 3.630239e-02 -2.367175e-02 -1.139943e-02 4.481252e-02 9.227148e-02 -6.016760e-02 -2.897446e-02 1.139021e-01 < Total dipole moment: 21 -9.723791e-02 -1.525704e-02 -9.059092e-03 9.884359e-02 -2.471542e-01 -3.877953e-02 -2.302592e-02 2.512354e-01 < Total dipole moment: 22 -7.082318e-02 -4.929485e-02 -6.069525e-03 8.650286e-02 -1.800146e-01 -1.252950e-01 -1.542720e-02 2.198684e-01 < Total dipole moment: 23 -6.235185e-03 -2.331833e-02 -2.129606e-02 3.218919e-02 -1.584826e-02 -5.926930e-02 -5.412919e-02 8.181679e-02 < Total dipole moment: 24 -1.330821e-01 -5.969129e-02 -2.496002e-02 1.479760e-01 -3.382609e-01 -1.517202e-01 -6.344205e-02 3.761175e-01 < Total dipole moment: 25 -7.651195e-02 -5.863066e-02 -1.705466e-02 9.789022e-02 -1.944740e-01 -1.490243e-01 -4.334862e-02 2.488122e-01 < Total dipole moment: 26 -7.299839e-02 -4.005414e-02 -3.275613e-02 8.947661e-02 -1.855434e-01 -1.018075e-01 -8.325779e-02 2.274269e-01 < Total dipole moment: 27 -1.279659e-02 -3.250343e-02 -2.585636e-02 4.346007e-02 -3.252571e-02 -8.261551e-02 -6.572034e-02 1.104645e-01 < Total dipole moment: 28 -5.917547e-02 -5.124542e-02 -1.780036e-02 8.027877e-02 -1.504091e-01 -1.302529e-01 -4.524402e-02 2.040483e-01 < Total dipole moment: 29 -5.032181e-02 -5.031005e-02 -1.868151e-02 7.356891e-02 -1.279053e-01 -1.278754e-01 -4.748368e-02 1.869936e-01 < Total dipole moment: 30 -3.031366e-02 -4.281142e-02 -1.994426e-02 5.612049e-02 -7.704965e-02 -1.088158e-01 -5.069325e-02 1.426441e-01 < Total dipole moment: 31 -2.404674e-02 -4.167180e-02 -2.078058e-02 5.240817e-02 -6.112073e-02 -1.059192e-01 -5.281897e-02 1.332083e-01 < Total dipole moment: 32 -3.993297e-02 -4.285911e-02 -3.203376e-03 5.866692e-02 -1.014995e-01 -1.089370e-01 -8.142171e-03 1.491165e-01 < Total dipole moment: 33 -1.460512e-02 -1.513680e-02 -1.602829e-02 2.644500e-02 -3.712251e-02 -3.847391e-02 -4.073986e-02 6.721651e-02 < Total dipole moment: 34 -1.316545e-01 -3.482224e-02 -7.636538e-03 1.363958e-01 -3.346324e-01 -8.850932e-02 -1.941015e-02 3.466836e-01 < Total dipole moment: 35 -7.925353e-02 -4.845465e-03 -1.982648e-02 8.183942e-02 -2.014424e-01 -1.231594e-02 -5.039390e-02 2.080151e-01 < Total dipole moment: 36 -7.244637e-02 -5.805915e-02 -3.669878e-02 9.983057e-02 -1.841403e-01 -1.475717e-01 -9.327902e-02 2.537440e-01 < Total dipole moment: 37 1.048624e-02 -5.819467e-02 -2.177050e-02 6.301218e-02 2.665336e-02 -1.479161e-01 -5.533509e-02 1.601610e-01 < Total dipole moment: 38 1.996066e-02 -4.728268e-02 -1.511507e-02 5.350276e-02 5.073494e-02 -1.201806e-01 -3.841868e-02 1.359905e-01 < Total dipole moment: 39 5.902616e-02 -3.515478e-02 -2.310073e-02 7.248165e-02 1.500296e-01 -8.935454e-02 -5.871622e-02 1.842300e-01 < Total dipole moment: 40 -5.569865e-03 -6.523708e-02 -1.138547e-02 6.645697e-02 -1.415719e-02 -1.658161e-01 -2.893900e-02 1.689168e-01 < Total dipole moment: 41 7.824153e-02 -3.127040e-02 -1.166124e-02 8.506209e-02 1.988702e-01 -7.948144e-02 -2.963993e-02 2.162063e-01 < Total dipole moment: 42 -7.260845e-02 -2.727878e-02 -1.239708e-02 7.854811e-02 -1.845523e-01 -6.933575e-02 -3.151024e-02 1.996494e-01 < Total dipole moment: 43 -2.653771e-02 -5.921205e-02 -2.229692e-02 6.861101e-02 -6.745214e-02 -1.505021e-01 -5.667314e-02 1.743918e-01 < Total dipole moment: 44 -1.288704e-01 -7.185995e-02 -4.392073e-02 1.539496e-01 -3.275560e-01 -1.826498e-01 -1.116354e-01 3.913009e-01 < Total dipole moment: 45 -4.426402e-02 -7.094501e-02 -2.840219e-02 8.831298e-02 -1.125080e-01 -1.803243e-01 -7.219119e-02 2.244693e-01 < Total dipole moment: 46 4.572724e-03 -4.854419e-02 -3.024851e-02 5.737962e-02 1.162271e-02 -1.233871e-01 -7.688407e-02 1.458445e-01 < Total dipole moment: 47 -6.142957e-02 -7.920072e-02 -1.832626e-02 1.018931e-01 -1.561384e-01 -2.013082e-01 -4.658073e-02 2.589864e-01 < Total dipole moment: 48 2.163605e-02 -4.750911e-02 -1.927178e-02 5.564742e-02 5.499336e-02 -1.207561e-01 -4.898398e-02 1.414417e-01 < Total dipole moment: 49 -1.404085e-01 -4.015166e-02 -1.945947e-02 1.473274e-01 -3.568828e-01 -1.020554e-01 -4.946104e-02 3.744690e-01 > Total dipole moment: 0 1.706033e+00 2.404762e-01 -4.830367e-01 1.789330e+00 4.336304e+00 6.112297e-01 -1.227757e+00 4.548024e+00 > Total dipole moment: 1 2.356893e+00 3.722785e-01 -1.020319e+00 2.595108e+00 5.990625e+00 9.462377e-01 -2.593393e+00 6.596108e+00 > Total dipole moment: 2 3.162588e+00 8.624821e-01 -1.561970e+00 3.631197e+00 8.038499e+00 2.192211e+00 -3.970132e+00 9.229583e+00 > Total dipole moment: 3 1.022128e+00 -2.204216e-02 -4.098541e-01 1.101459e+00 2.597992e+00 -5.602558e-02 -1.041746e+00 2.799631e+00 > Total dipole moment: 4 2.830937e+00 5.318933e-01 -1.282654e+00 3.153144e+00 7.195524e+00 1.351938e+00 -3.260182e+00 8.014493e+00 > Total dipole moment: 5 1.235320e+00 1.197095e-01 -7.231516e-01 1.436418e+00 3.139872e+00 3.042714e-01 -1.838068e+00 3.651010e+00 > Total dipole moment: 6 1.601423e+00 7.126827e-01 -5.193964e-01 1.828181e+00 4.070413e+00 1.811459e+00 -1.320174e+00 4.646774e+00 > Total dipole moment: 7 1.966318e+00 3.025944e-01 -7.055122e-01 2.110857e+00 4.997882e+00 7.691183e-01 -1.793234e+00 5.365263e+00 > Total dipole moment: 8 2.322206e+00 1.612581e-01 -8.514139e-01 2.478619e+00 5.902460e+00 4.098773e-01 -2.164079e+00 6.300021e+00 > Total dipole moment: 9 1.606883e+00 3.247726e-01 -7.314085e-01 1.795134e+00 4.084289e+00 8.254896e-01 -1.859055e+00 4.562777e+00 > Total dipole moment: 10 2.063917e+00 3.188957e-02 -3.959949e-01 2.101805e+00 5.245956e+00 8.105522e-02 -1.006519e+00 5.342256e+00 > Total dipole moment: 11 1.918856e+00 1.514086e-01 -4.216832e-01 1.970470e+00 4.877247e+00 3.848424e-01 -1.071812e+00 5.008436e+00 > Total dipole moment: 12 1.711111e+00 3.412613e-01 -9.705738e-01 1.996590e+00 4.349210e+00 8.673998e-01 -2.466953e+00 5.074827e+00 > Total dipole moment: 13 2.028067e+00 3.311936e-01 -7.483116e-01 2.186942e+00 5.154833e+00 8.418104e-01 -1.902019e+00 5.558653e+00 > Total dipole moment: 14 1.870708e+00 2.614793e-01 -6.689312e-01 2.003844e+00 4.754867e+00 6.646143e-01 -1.700254e+00 5.093263e+00 > Total dipole moment: 15 1.979197e+00 4.678727e-01 -8.301454e-01 2.196649e+00 5.030618e+00 1.189214e+00 -2.110019e+00 5.583326e+00 > Total dipole moment: 16 1.488407e+00 3.364424e-01 -3.852950e-01 1.573849e+00 3.783153e+00 8.551513e-01 -9.793224e-01 4.000325e+00 > Total dipole moment: 17 1.968769e+00 3.261711e-01 -7.669822e-01 2.137920e+00 5.004112e+00 8.290444e-01 -1.949475e+00 5.434051e+00 > Total dipole moment: 18 2.007688e+00 3.313307e-01 -8.160273e-01 2.192372e+00 5.103036e+00 8.421588e-01 -2.074135e+00 5.572454e+00 > Total dipole moment: 19 2.038908e+00 4.767976e-01 -6.858792e-01 2.203387e+00 5.182389e+00 1.211899e+00 -1.743331e+00 5.600452e+00 > Total dipole moment: 20 1.446797e+00 1.430083e-01 -3.535309e-01 1.496215e+00 3.677393e+00 3.634910e-01 -8.985861e-01 3.802999e+00 > Total dipole moment: 21 1.225756e+00 5.668812e-01 -2.211647e-01 1.368483e+00 3.115562e+00 1.440869e+00 -5.621447e-01 3.478338e+00 > Total dipole moment: 22 1.676476e+00 2.484770e-01 -4.842110e-01 1.762604e+00 4.261177e+00 6.315656e-01 -1.230742e+00 4.480093e+00 > Total dipole moment: 23 1.441611e+00 4.645404e-01 -5.966748e-01 1.627901e+00 3.664210e+00 1.180744e+00 -1.516596e+00 4.137712e+00 > Total dipole moment: 24 1.920377e+00 2.946846e-01 -6.598699e-01 2.051856e+00 4.881112e+00 7.490136e-01 -1.677222e+00 5.215300e+00 > Total dipole moment: 25 1.964059e+00 3.266473e-01 -6.575413e-01 2.096804e+00 4.992142e+00 8.302549e-01 -1.671304e+00 5.329546e+00 > Total dipole moment: 26 1.886042e+00 4.156991e-01 -3.076134e-01 1.955655e+00 4.793842e+00 1.056602e+00 -7.818754e-01 4.970781e+00 > Total dipole moment: 27 2.354573e+00 3.713190e-01 -8.147019e-01 2.519054e+00 5.984729e+00 9.437990e-01 -2.070766e+00 6.402797e+00 > Total dipole moment: 28 1.663502e+00 6.099290e-01 -2.007195e-01 1.783127e+00 4.228201e+00 1.550285e+00 -5.101782e-01 4.532257e+00 > Total dipole moment: 29 2.311493e+00 3.503653e-01 -5.509112e-01 2.401928e+00 5.875229e+00 8.905399e-01 -1.400277e+00 6.105093e+00 > Total dipole moment: 30 2.426661e+00 2.312678e-01 -6.061040e-01 2.511878e+00 6.167958e+00 5.878243e-01 -1.540563e+00 6.384558e+00 > Total dipole moment: 31 1.954080e+00 4.621186e-01 -3.102943e-01 2.031813e+00 4.966776e+00 1.174588e+00 -7.886895e-01 5.164354e+00 > Total dipole moment: 32 2.056956e+00 3.606596e-01 -3.377784e-01 2.115476e+00 5.228263e+00 9.167055e-01 -8.585471e-01 5.377005e+00 > Total dipole moment: 33 2.687393e+00 1.475000e-01 -6.011354e-01 2.757753e+00 6.830673e+00 3.749078e-01 -1.527934e+00 7.009510e+00 > Total dipole moment: 34 2.737119e+00 1.692994e-02 -5.966158e-01 2.801439e+00 6.957065e+00 4.303163e-02 -1.516446e+00 7.120548e+00 > Total dipole moment: 35 2.711975e+00 -2.435957e-03 -5.294067e-01 2.763166e+00 6.893155e+00 -6.191586e-03 -1.345618e+00 7.023270e+00 > Total dipole moment: 36 2.870152e+00 5.011073e-01 -9.698416e-01 3.070745e+00 7.295201e+00 1.273688e+00 -2.465092e+00 7.805057e+00 > Total dipole moment: 37 1.387244e+00 4.332006e-02 -2.976658e-01 1.419481e+00 3.526023e+00 1.101086e-01 -7.565911e-01 3.607963e+00 > Total dipole moment: 38 1.565917e+00 1.406390e-01 -6.942147e-01 1.718665e+00 3.980164e+00 3.574688e-01 -1.764518e+00 4.368411e+00 > Total dipole moment: 39 1.956294e+00 3.939776e-01 -4.673952e-01 2.049576e+00 4.972404e+00 1.001391e+00 -1.188000e+00 5.209504e+00 > Total dipole moment: 40 2.422357e+00 4.305029e-01 -3.652879e-01 2.487284e+00 6.157018e+00 1.094229e+00 -9.284695e-01 6.322046e+00 > Total dipole moment: 41 2.756641e+00 9.905832e-03 -3.848047e-01 2.783387e+00 7.006684e+00 2.517812e-02 -9.780761e-01 7.074665e+00 > Total dipole moment: 42 2.901734e+00 2.674824e-01 -5.357593e-01 2.962878e+00 7.375473e+00 6.798725e-01 -1.361765e+00 7.530885e+00 > Total dipole moment: 43 2.068121e+00 2.801879e-01 -6.075549e-01 2.173650e+00 5.256641e+00 7.121668e-01 -1.544251e+00 5.524868e+00 > Total dipole moment: 44 5.446394e-01 -1.800294e-01 9.723522e-02 5.818052e-01 1.384336e+00 -4.575891e-01 2.471473e-01 1.478802e+00 > Total dipole moment: 45 7.269435e-01 -7.655698e-02 -3.001203e-01 7.901772e-01 1.847707e+00 -1.945885e-01 -7.628300e-01 2.008431e+00 > Total dipole moment: 46 1.114053e+00 1.731976e-01 -8.370301e-02 1.130539e+00 2.831641e+00 4.402246e-01 -2.127519e-01 2.873544e+00 > Total dipole moment: 47 1.589596e+00 2.300359e-01 2.606672e-02 1.606366e+00 4.040351e+00 5.846930e-01 6.625501e-02 4.082976e+00 > Total dipole moment: 48 1.935840e+00 -2.320986e-01 6.563099e-03 1.949715e+00 4.920416e+00 -5.899360e-01 1.668174e-02 4.955683e+00 > Total dipole moment: 49 2.053124e+00 5.592960e-02 -1.497936e-01 2.059341e+00 5.218522e+00 1.421589e-01 -3.807375e-01 5.234324e+00 < Electronic dipole moment: 0 7.728444e-03 -2.059097e-02 1.916641e-03 2.207692e-02 1.964375e-02 -5.233704e-02 4.871616e-03 5.611395e-02 < Electronic dipole moment: 1 2.166059e-02 -1.637015e-02 6.428326e-03 2.790137e-02 5.505574e-02 -4.160878e-02 1.633918e-02 7.091822e-02 < Electronic dipole moment: 2 3.100913e-02 -1.266246e-02 8.811358e-03 3.463444e-02 7.881737e-02 -3.218478e-02 2.239624e-02 8.803198e-02 < Electronic dipole moment: 3 6.422313e-02 -7.270710e-03 1.624818e-02 6.664440e-02 1.632389e-01 -1.848030e-02 4.129876e-02 1.693932e-01 < Electronic dipole moment: 4 6.389360e-02 -9.728132e-03 1.443745e-02 6.622287e-02 1.624014e-01 -2.472645e-02 3.669634e-02 1.683218e-01 < Electronic dipole moment: 5 4.281455e-02 -1.083836e-02 1.181130e-02 4.571720e-02 1.088238e-01 -2.754838e-02 3.002135e-02 1.162016e-01 < Electronic dipole moment: 6 5.445250e-02 -7.837560e-03 1.262661e-02 5.644407e-02 1.384045e-01 -1.992109e-02 3.209364e-02 1.434666e-01 < Electronic dipole moment: 7 1.949477e-02 -1.827219e-02 6.418414e-03 2.747936e-02 4.955077e-02 -4.644329e-02 1.631398e-02 6.984558e-02 < Electronic dipole moment: 8 -9.227008e-03 -1.683580e-02 1.492825e-03 1.925644e-02 -2.345272e-02 -4.279234e-02 3.794383e-03 4.894499e-02 < Electronic dipole moment: 9 3.109643e-02 -2.258681e-02 -1.814193e-04 3.843416e-02 7.903926e-02 -5.740997e-02 -4.611221e-04 9.768992e-02 < Electronic dipole moment: 10 -1.828690e-02 -2.290517e-02 5.375870e-03 2.979861e-02 -4.648067e-02 -5.821914e-02 1.366410e-02 7.574054e-02 < Electronic dipole moment: 11 9.666482e-03 -1.875923e-02 9.642425e-04 2.112533e-02 2.456975e-02 -4.768123e-02 2.450860e-03 5.369524e-02 < Electronic dipole moment: 12 2.279914e-02 -1.788894e-02 6.849861e-03 2.977811e-02 5.794966e-02 -4.546915e-02 1.741061e-02 7.568842e-02 < Electronic dipole moment: 13 3.934005e-02 -1.540612e-02 1.047691e-02 4.352877e-02 9.999246e-02 -3.915847e-02 2.662966e-02 1.106391e-01 < Electronic dipole moment: 14 4.854091e-02 -1.529710e-02 -6.334560e-03 5.128692e-02 1.233787e-01 -3.888136e-02 -1.610085e-02 1.303584e-01 < Electronic dipole moment: 15 7.770382e-03 -3.284684e-02 5.692027e-03 3.423000e-02 1.975035e-02 -8.348836e-02 1.446769e-02 8.700401e-02 < Electronic dipole moment: 16 8.581922e-03 -4.783947e-03 2.222031e-02 2.429563e-02 2.181307e-02 -1.215958e-02 5.647839e-02 6.175334e-02 < Electronic dipole moment: 17 -1.876769e-02 -5.191681e-03 7.158996e-03 2.074683e-02 -4.770272e-02 -1.319594e-02 1.819636e-02 5.273319e-02 < Electronic dipole moment: 18 1.515171e-01 1.235166e-02 2.918478e-02 1.547958e-01 3.851180e-01 3.139479e-02 7.418032e-02 3.934517e-01 < Electronic dipole moment: 19 5.869627e-02 -3.357377e-03 1.071500e-02 5.976065e-02 1.491911e-01 -8.533603e-03 2.723482e-02 1.518964e-01 < Electronic dipole moment: 20 6.398930e-02 -1.233617e-02 2.744975e-03 6.522535e-02 1.626446e-01 -3.135541e-02 6.977031e-03 1.657863e-01 < Electronic dipole moment: 21 -6.955100e-02 -3.921452e-03 5.085309e-03 6.984683e-02 -1.767810e-01 -9.967339e-03 1.292557e-02 1.775330e-01 < Electronic dipole moment: 22 -4.313627e-02 -3.795927e-02 8.074876e-03 5.802454e-02 -1.096415e-01 -9.648285e-02 2.052429e-02 1.474837e-01 < Electronic dipole moment: 23 2.145173e-02 -1.198275e-02 -7.151657e-03 2.559119e-02 5.452486e-02 -3.045712e-02 -1.817770e-02 6.504633e-02 < Electronic dipole moment: 24 -1.053952e-01 -4.835571e-02 -1.081562e-02 1.164620e-01 -2.678878e-01 -1.229080e-01 -2.749056e-02 2.960169e-01 < Electronic dipole moment: 25 -4.882504e-02 -4.729508e-02 -2.910255e-03 6.803807e-02 -1.241009e-01 -1.202121e-01 -7.397132e-03 1.729355e-01 < Electronic dipole moment: 26 -4.531148e-02 -2.871856e-02 -1.861173e-02 5.678276e-02 -1.151703e-01 -7.299531e-02 -4.730630e-02 1.443274e-01 < Electronic dipole moment: 27 1.489032e-02 -2.116785e-02 -1.171196e-02 2.840721e-02 3.784742e-02 -5.380332e-02 -2.976885e-02 7.220394e-02 < Electronic dipole moment: 28 -3.148855e-02 -3.990983e-02 -3.655963e-03 5.096754e-02 -8.003593e-02 -1.014407e-01 -9.292533e-03 1.295466e-01 < Electronic dipole moment: 29 -2.263490e-02 -3.897447e-02 -4.537111e-03 4.529827e-02 -5.753219e-02 -9.906324e-02 -1.153219e-02 1.151367e-01 < Electronic dipole moment: 30 -2.626746e-03 -3.147584e-02 -5.799855e-03 3.211334e-02 -6.676523e-03 -8.000362e-02 -1.474176e-02 8.162398e-02 < Electronic dipole moment: 31 3.640173e-03 -3.033621e-02 -6.636175e-03 3.126620e-02 9.252398e-03 -7.710698e-02 -1.686748e-02 7.947078e-02 < Electronic dipole moment: 32 -1.224606e-02 -3.152353e-02 1.094103e-02 3.554441e-02 -3.112638e-02 -8.012484e-02 2.780932e-02 9.034489e-02 < Electronic dipole moment: 33 1.308180e-02 -3.801214e-03 -1.883891e-03 1.375251e-02 3.325062e-02 -9.661723e-03 -4.788374e-03 3.495541e-02 < Electronic dipole moment: 34 -1.039676e-01 -2.348666e-02 6.507863e-03 1.067859e-01 -2.642593e-01 -5.969714e-02 1.654134e-02 2.714228e-01 < Electronic dipole moment: 35 -5.156662e-02 6.490119e-03 -5.682081e-03 5.228311e-02 -1.310693e-01 1.649624e-02 -1.444241e-02 1.328904e-01 < Electronic dipole moment: 36 -4.475946e-02 -4.672356e-02 -2.255438e-02 6.852153e-02 -1.137672e-01 -1.187595e-01 -5.732754e-02 1.741644e-01 < Electronic dipole moment: 37 3.817315e-02 -4.685908e-02 -7.626096e-03 6.091896e-02 9.702649e-02 -1.191039e-01 -1.938361e-02 1.548406e-01 < Electronic dipole moment: 38 4.764757e-02 -3.594710e-02 -9.706673e-04 5.969445e-02 1.211081e-01 -9.136843e-02 -2.467191e-03 1.517282e-01 < Electronic dipole moment: 39 8.671307e-02 -2.381919e-02 -8.956332e-03 9.036995e-02 2.204027e-01 -6.054236e-02 -2.276473e-02 2.296975e-01 < Electronic dipole moment: 40 2.211705e-02 -5.390149e-02 2.758926e-03 5.832792e-02 5.621594e-02 -1.370040e-01 7.012492e-03 1.482548e-01 < Electronic dipole moment: 41 1.059284e-01 -1.993482e-02 2.483158e-03 1.078165e-01 2.692433e-01 -5.066926e-02 6.311560e-03 2.740423e-01 < Electronic dipole moment: 42 -4.492154e-02 -1.594319e-02 1.747321e-03 4.769888e-02 -1.141792e-01 -4.052357e-02 4.441247e-03 1.212385e-01 < Electronic dipole moment: 43 1.149204e-03 -4.787647e-02 -8.152523e-03 4.857922e-02 2.920985e-03 -1.216899e-01 -2.072165e-02 1.234761e-01 < Electronic dipole moment: 44 -1.011835e-01 -6.052437e-02 -2.977633e-02 1.216057e-01 -2.571829e-01 -1.538376e-01 -7.568390e-02 3.090908e-01 < Electronic dipole moment: 45 -1.657711e-02 -5.960942e-02 -1.425779e-02 6.349306e-02 -4.213482e-02 -1.515121e-01 -3.623970e-02 1.613833e-01 < Electronic dipole moment: 46 3.225964e-02 -3.720861e-02 -1.610411e-02 5.181223e-02 8.199584e-02 -9.457487e-02 -4.093258e-02 1.316936e-01 < Electronic dipole moment: 47 -3.374265e-02 -6.786513e-02 -4.181863e-03 7.590607e-02 -8.576529e-02 -1.724960e-01 -1.062924e-02 1.929340e-01 < Electronic dipole moment: 48 4.932296e-02 -3.617353e-02 -5.127374e-03 6.138052e-02 1.253665e-01 -9.194396e-02 -1.303249e-02 1.560138e-01 < Electronic dipole moment: 49 -1.127216e-01 -2.881608e-02 -5.315066e-03 1.164679e-01 -2.865097e-01 -7.324318e-02 -1.350955e-02 2.960319e-01 > Electronic dipole moment: 0 1.733720e+00 2.518118e-01 -4.688923e-01 1.813575e+00 4.406678e+00 6.400419e-01 -1.191805e+00 4.609649e+00 > Electronic dipole moment: 1 2.384580e+00 3.836141e-01 -1.006175e+00 2.616442e+00 6.060998e+00 9.750499e-01 -2.557442e+00 6.650333e+00 > Electronic dipole moment: 2 3.190275e+00 8.738177e-01 -1.547825e+00 3.652010e+00 8.108872e+00 2.221023e+00 -3.934180e+00 9.282485e+00 > Electronic dipole moment: 3 1.049815e+00 -1.070657e-02 -3.957097e-01 1.121968e+00 2.668365e+00 -2.721340e-02 -1.005794e+00 2.851760e+00 > Electronic dipole moment: 4 2.858623e+00 5.432289e-01 -1.268510e+00 3.174263e+00 7.265898e+00 1.380750e+00 -3.224231e+00 8.068172e+00 > Electronic dipole moment: 5 1.263007e+00 1.310451e-01 -7.090072e-01 1.454322e+00 3.210245e+00 3.330836e-01 -1.802117e+00 3.696518e+00 > Electronic dipole moment: 6 1.629110e+00 7.240183e-01 -5.052520e-01 1.852966e+00 4.140786e+00 1.840271e+00 -1.284223e+00 4.709770e+00 > Electronic dipole moment: 7 1.994004e+00 3.139299e-01 -6.913678e-01 2.133681e+00 5.068255e+00 7.979305e-01 -1.757282e+00 5.423278e+00 > Electronic dipole moment: 8 2.349893e+00 1.725937e-01 -8.372695e-01 2.500561e+00 5.972833e+00 4.386894e-01 -2.128127e+00 6.355793e+00 > Electronic dipole moment: 9 1.634569e+00 3.361081e-01 -7.172641e-01 1.816385e+00 4.154662e+00 8.543018e-01 -1.823104e+00 4.616791e+00 > Electronic dipole moment: 10 2.091604e+00 4.322515e-02 -3.818505e-01 2.126614e+00 5.316329e+00 1.098674e-01 -9.705672e-01 5.405314e+00 > Electronic dipole moment: 11 1.946543e+00 1.627442e-01 -4.075388e-01 1.995396e+00 4.947620e+00 4.136546e-01 -1.035860e+00 5.071791e+00 > Electronic dipole moment: 12 1.738798e+00 3.525968e-01 -9.564294e-01 2.015564e+00 4.419583e+00 8.962120e-01 -2.431002e+00 5.123054e+00 > Electronic dipole moment: 13 2.055754e+00 3.425292e-01 -7.341672e-01 2.209627e+00 5.225206e+00 8.706226e-01 -1.866067e+00 5.616313e+00 > Electronic dipole moment: 14 1.898395e+00 2.728149e-01 -6.547868e-01 2.026593e+00 4.825240e+00 6.934265e-01 -1.664302e+00 5.151085e+00 > Electronic dipole moment: 15 2.006884e+00 4.792082e-01 -8.160010e-01 2.218802e+00 5.100992e+00 1.218026e+00 -2.074068e+00 5.639633e+00 > Electronic dipole moment: 16 1.516093e+00 3.477779e-01 -3.711506e-01 1.599138e+00 3.853526e+00 8.839635e-01 -9.433709e-01 4.064604e+00 > Electronic dipole moment: 17 1.996456e+00 3.375067e-01 -7.528378e-01 2.160211e+00 5.074486e+00 8.578566e-01 -1.913523e+00 5.490710e+00 > Electronic dipole moment: 18 2.035375e+00 3.426663e-01 -8.018829e-01 2.214315e+00 5.173409e+00 8.709710e-01 -2.038183e+00 5.628227e+00 > Electronic dipole moment: 19 2.066595e+00 4.881332e-01 -6.717348e-01 2.227177e+00 5.252762e+00 1.240711e+00 -1.707380e+00 5.660921e+00 > Electronic dipole moment: 20 1.474484e+00 1.543439e-01 -3.393865e-01 1.520891e+00 3.747766e+00 3.923032e-01 -8.626346e-01 3.865720e+00 > Electronic dipole moment: 21 1.253443e+00 5.782168e-01 -2.070203e-01 1.395819e+00 3.185935e+00 1.469681e+00 -5.261932e-01 3.547819e+00 > Electronic dipole moment: 22 1.704163e+00 2.598126e-01 -4.700666e-01 1.786795e+00 4.331550e+00 6.603778e-01 -1.194790e+00 4.541580e+00 > Electronic dipole moment: 23 1.469298e+00 4.758760e-01 -5.825304e-01 1.650647e+00 3.734583e+00 1.209556e+00 -1.480645e+00 4.195527e+00 > Electronic dipole moment: 24 1.948064e+00 3.060201e-01 -6.457255e-01 2.074985e+00 4.951485e+00 7.778258e-01 -1.641271e+00 5.274087e+00 > Electronic dipole moment: 25 1.991746e+00 3.379829e-01 -6.433969e-01 2.120199e+00 5.062515e+00 8.590671e-01 -1.635352e+00 5.389010e+00 > Electronic dipole moment: 26 1.913729e+00 4.270347e-01 -2.934690e-01 1.982635e+00 4.864215e+00 1.085414e+00 -7.459239e-01 5.039357e+00 > Electronic dipole moment: 27 2.382260e+00 3.826546e-01 -8.005575e-01 2.542141e+00 6.055103e+00 9.726112e-01 -2.034815e+00 6.461479e+00 > Electronic dipole moment: 28 1.691189e+00 6.212646e-01 -1.865751e-01 1.811326e+00 4.298574e+00 1.579097e+00 -4.742267e-01 4.603931e+00 > Electronic dipole moment: 29 2.339180e+00 3.617009e-01 -5.367668e-01 2.427078e+00 5.945602e+00 9.193521e-01 -1.364325e+00 6.169018e+00 > Electronic dipole moment: 30 2.454348e+00 2.426034e-01 -5.919596e-01 2.536355e+00 6.238331e+00 6.166365e-01 -1.504612e+00 6.446772e+00 > Electronic dipole moment: 31 1.981767e+00 4.734541e-01 -2.961499e-01 2.058947e+00 5.037149e+00 1.203401e+00 -7.527380e-01 5.233322e+00 > Electronic dipole moment: 32 2.084643e+00 3.719952e-01 -3.236340e-01 2.142162e+00 5.298636e+00 9.455176e-01 -8.225957e-01 5.444833e+00 > Electronic dipole moment: 33 2.715080e+00 1.588356e-01 -5.869910e-01 2.782345e+00 6.901046e+00 4.037199e-01 -1.491983e+00 7.072018e+00 > Electronic dipole moment: 34 2.764806e+00 2.826553e-02 -5.824714e-01 2.825637e+00 7.027438e+00 7.184382e-02 -1.480495e+00 7.182055e+00 > Electronic dipole moment: 35 2.739662e+00 8.899627e-03 -5.152623e-01 2.787710e+00 6.963529e+00 2.262060e-02 -1.309666e+00 7.085652e+00 > Electronic dipole moment: 36 2.897839e+00 5.124429e-01 -9.556972e-01 3.094096e+00 7.365574e+00 1.302500e+00 -2.429141e+00 7.864408e+00 > Electronic dipole moment: 37 1.414931e+00 5.465565e-02 -2.835214e-01 1.444092e+00 3.596396e+00 1.389208e-01 -7.206396e-01 3.670516e+00 > Electronic dipole moment: 38 1.593604e+00 1.519746e-01 -6.800703e-01 1.739300e+00 4.050537e+00 3.862809e-01 -1.728567e+00 4.420860e+00 > Electronic dipole moment: 39 1.983981e+00 4.053132e-01 -4.532508e-01 2.075065e+00 5.042777e+00 1.030204e+00 -1.152049e+00 5.274290e+00 > Electronic dipole moment: 40 2.450044e+00 4.418385e-01 -3.511435e-01 2.514207e+00 6.227391e+00 1.123042e+00 -8.925180e-01 6.390478e+00 > Electronic dipole moment: 41 2.784328e+00 2.124142e-02 -3.706603e-01 2.808972e+00 7.077057e+00 5.399030e-02 -9.421246e-01 7.139695e+00 > Electronic dipole moment: 42 2.929421e+00 2.788180e-01 -5.216149e-01 2.988533e+00 7.445846e+00 7.086847e-01 -1.325813e+00 7.596094e+00 > Electronic dipole moment: 43 2.095808e+00 2.915235e-01 -5.934105e-01 2.197620e+00 5.327014e+00 7.409790e-01 -1.508299e+00 5.585794e+00 > Electronic dipole moment: 44 5.723263e-01 -1.686938e-01 1.113796e-01 6.069765e-01 1.454709e+00 -4.287769e-01 2.830988e-01 1.542781e+00 > Electronic dipole moment: 45 7.546304e-01 -6.522139e-02 -2.859759e-01 8.096315e-01 1.918080e+00 -1.657763e-01 -7.268785e-01 2.057878e+00 > Electronic dipole moment: 46 1.141740e+00 1.845332e-01 -6.955860e-02 1.158646e+00 2.902014e+00 4.690368e-01 -1.768004e-01 2.944986e+00 > Electronic dipole moment: 47 1.617283e+00 2.413715e-01 4.021112e-02 1.635690e+00 4.110724e+00 6.135052e-01 1.022065e-01 4.157510e+00 > Electronic dipole moment: 48 1.963527e+00 -2.207631e-01 2.070750e-02 1.976007e+00 4.990789e+00 -5.611238e-01 5.263323e-02 5.022510e+00 > Electronic dipole moment: 49 2.080811e+00 6.726518e-02 -1.356492e-01 2.086313e+00 5.288896e+00 1.709711e-01 -3.447860e-01 5.302879e+00 < Transition dipole moment: 0 -> 1 -2.360387e-01 -2.256699e-01 -4.342440e-02 3.294342e-01 -5.999508e-01 -5.735959e-01 -1.103738e-01 8.373384e-01 < Transition dipole moment: 0 -> 2 -4.875575e-02 -3.176503e-02 -5.235533e-02 7.827656e-02 -1.239248e-01 -8.073866e-02 -1.330740e-01 1.989592e-01 < Transition dipole moment: 0 -> 3 2.744887e-01 2.689792e-01 7.443261e-01 8.376844e-01 6.976807e-01 6.836770e-01 1.891889e+00 2.129182e+00 < Transition dipole moment: 0 -> 4 3.996167e-01 5.793968e-01 -5.636635e-01 9.017266e-01 1.015725e+00 1.472680e+00 -1.432690e+00 2.291961e+00 < Transition dipole moment: 0 -> 5 4.877005e-01 4.122252e-01 1.006981e-01 6.464684e-01 1.239611e+00 1.047772e+00 2.559490e-01 1.643159e+00 < Transition dipole moment: 0 -> 6 3.355234e-01 3.723608e-01 -2.518488e-01 5.609423e-01 8.528156e-01 9.464469e-01 -6.401358e-01 1.425773e+00 < Transition dipole moment: 0 -> 7 6.632080e-02 -3.983251e-01 -6.828335e-01 7.932988e-01 1.685707e-01 -1.012442e+00 -1.735590e+00 2.016365e+00 < Transition dipole moment: 0 -> 8 -1.583529e-01 1.902825e-02 -1.090962e+00 1.102559e+00 -4.024930e-01 4.836501e-02 -2.772951e+00 2.802427e+00 < Transition dipole moment: 0 -> 9 1.401469e+00 -5.990980e-01 -9.663070e-02 1.527211e+00 3.562181e+00 -1.522755e+00 -2.456108e-01 3.881783e+00 < Transition dipole moment: 0 -> 10 5.665600e-02 -5.238240e-03 -9.074267e-02 1.071054e-01 1.440052e-01 -1.331428e-02 -2.306449e-01 2.722349e-01 < Transition dipole moment: 0 -> 11 -1.214588e-01 1.677669e-01 -5.925346e-01 6.276904e-01 -3.087174e-01 4.264210e-01 -1.506073e+00 1.595430e+00 < Transition dipole moment: 0 -> 12 1.794251e-01 1.052361e+00 -5.155568e-03 1.067559e+00 4.560532e-01 2.674835e+00 -1.310415e-02 2.713466e+00 < Transition dipole moment: 0 -> 13 -1.125155e-01 -7.193078e-01 3.494532e-02 7.288927e-01 -2.859860e-01 -1.828298e+00 8.882217e-02 1.852661e+00 < Transition dipole moment: 0 -> 14 5.853659e-03 -2.196325e-02 7.292479e-04 2.274162e-02 1.487852e-02 -5.582502e-02 1.853564e-03 5.780346e-02 < Transition dipole moment: 0 -> 15 -4.714417e-03 -2.031786e-02 1.904090e-02 2.824177e-02 -1.198286e-02 -5.164287e-02 4.839716e-02 7.178342e-02 < Transition dipole moment: 0 -> 16 -3.144012e-03 2.595708e-02 3.117561e-03 2.633200e-02 -7.991283e-03 6.597634e-02 7.924051e-03 6.692928e-02 < Transition dipole moment: 0 -> 17 5.716681e-03 -3.902989e-02 1.927063e-02 4.390183e-02 1.453036e-02 -9.920411e-02 4.898107e-02 1.115873e-01 < Transition dipole moment: 0 -> 18 1.217759e-02 4.431777e-02 5.355387e-01 5.375073e-01 3.095236e-02 1.126446e-01 1.361204e+00 1.366208e+00 < Transition dipole moment: 0 -> 19 1.834014e-01 3.809597e-01 -6.849096e-02 4.283193e-01 4.661599e-01 9.683032e-01 -1.740867e-01 1.088679e+00 < Transition dipole moment: 0 -> 20 -4.301625e-01 3.593323e-01 3.918252e-02 5.618672e-01 -1.093364e+00 9.133318e-01 9.959205e-02 1.428124e+00 < Transition dipole moment: 0 -> 21 1.154782e-02 -1.003148e-02 -3.862933e-03 1.577673e-02 2.935165e-02 -2.549748e-02 -9.818599e-03 4.010044e-02 < Transition dipole moment: 0 -> 22 -7.588915e-03 4.051621e-03 5.564166e-03 1.024535e-02 -1.928910e-02 1.029820e-02 1.414270e-02 2.604109e-02 < Transition dipole moment: 0 -> 23 -1.116728e-02 8.656840e-03 9.517955e-05 1.413004e-02 -2.838440e-02 2.200350e-02 2.419223e-04 3.591499e-02 < Transition dipole moment: 0 -> 24 -5.015880e-03 -3.864287e-04 8.021159e-03 9.468229e-03 -1.274910e-02 -9.822039e-04 2.038776e-02 2.406584e-02 < Transition dipole moment: 0 -> 25 -2.631043e-03 1.489079e-02 -1.733266e-02 2.300172e-02 -6.687445e-03 3.784863e-02 -4.405523e-02 5.846455e-02 < Transition dipole moment: 0 -> 26 -1.126921e-03 -1.840420e-03 1.095856e-02 1.116903e-02 -2.864348e-03 -4.677881e-03 2.785389e-02 2.838884e-02 < Transition dipole moment: 0 -> 27 5.968013e-03 8.010661e-03 -4.444642e-03 1.093356e-02 1.516918e-02 2.036107e-02 -1.129716e-02 2.779034e-02 < Transition dipole moment: 0 -> 28 2.808319e-01 -2.425276e-01 -3.630171e-02 3.728324e-01 7.138037e-01 -6.164438e-01 -9.226977e-02 9.476457e-01 < Transition dipole moment: 0 -> 29 1.950166e-02 -1.269593e-02 3.578731e-02 4.268762e-02 4.956829e-02 -3.226983e-02 9.096228e-02 1.085011e-01 < Transition dipole moment: 0 -> 30 -1.409800e-03 1.685658e-02 -4.273780e-01 4.277126e-01 -3.583354e-03 4.284517e-02 -1.086287e+00 1.087137e+00 < Transition dipole moment: 0 -> 31 -1.729818e-01 -2.439997e-01 -2.899172e-02 3.004980e-01 -4.396759e-01 -6.201854e-01 -7.368961e-02 7.637899e-01 < Transition dipole moment: 0 -> 32 -5.047656e-03 3.107946e-02 8.308221e-02 8.884855e-02 -1.282986e-02 7.899612e-02 2.111739e-01 2.258305e-01 < Transition dipole moment: 0 -> 33 -1.296065e-02 -4.580800e-02 2.501642e-01 2.546536e-01 -3.294268e-02 -1.164323e-01 6.358541e-01 6.472651e-01 < Transition dipole moment: 0 -> 34 1.006160e-02 2.497045e-02 4.982753e-01 4.990021e-01 2.557404e-02 6.346858e-02 1.266490e+00 1.268337e+00 < Transition dipole moment: 0 -> 35 3.174155e-02 5.963399e-01 -8.384091e-03 5.972430e-01 8.067899e-02 1.515745e+00 -2.131024e-02 1.518040e+00 < Transition dipole moment: 0 -> 36 3.822274e-03 -1.521681e-03 -3.664966e-03 5.509743e-03 9.715254e-03 -3.867728e-03 -9.315417e-03 1.400437e-02 < Transition dipole moment: 0 -> 37 6.757494e-03 1.209955e-03 -1.531207e-03 7.033656e-03 1.717584e-02 3.075401e-03 -3.891941e-03 1.787777e-02 < Transition dipole moment: 0 -> 38 -1.340737e-03 5.242873e-03 3.600175e-03 6.499735e-03 -3.407814e-03 1.332606e-02 9.150735e-03 1.652068e-02 < Transition dipole moment: 0 -> 39 -5.562954e-03 5.139471e-03 1.094995e-01 1.097611e-01 -1.413962e-02 1.306323e-02 2.783199e-01 2.789849e-01 < Transition dipole moment: 0 -> 40 1.723193e-02 -9.195695e-02 2.772733e-03 9.359865e-02 4.379920e-02 -2.337313e-01 7.047587e-03 2.379041e-01 < Transition dipole moment: 0 -> 41 -1.134068e-01 2.071375e-03 -4.754686e-04 1.134267e-01 -2.882515e-01 5.264911e-03 -1.208521e-03 2.883021e-01 < Transition dipole moment: 0 -> 42 6.425130e-01 -1.431233e-02 -2.199972e-03 6.426762e-01 1.633106e+00 -3.637832e-02 -5.591773e-03 1.633520e+00 < Transition dipole moment: 0 -> 43 4.552986e-01 7.378789e-03 4.591023e-03 4.553815e-01 1.157254e+00 1.875502e-02 1.166922e-02 1.157465e+00 < Transition dipole moment: 0 -> 44 -1.891843e-02 2.693964e-03 1.152171e-01 1.167910e-01 -4.808586e-02 6.847374e-03 2.928526e-01 2.968532e-01 < Transition dipole moment: 0 -> 45 -6.041973e-02 1.177252e-01 -5.404825e-03 1.324348e-01 -1.535717e-01 2.992278e-01 -1.373770e-02 3.366159e-01 < Transition dipole moment: 0 -> 46 4.070836e-03 3.936023e-04 -9.592921e-04 4.200817e-03 1.034703e-02 1.000437e-03 -2.438278e-03 1.067742e-02 < Transition dipole moment: 0 -> 47 -1.192601e-02 -2.635007e-04 1.776155e-04 1.193024e-02 -3.031289e-02 -6.697522e-04 4.514536e-04 3.032365e-02 < Transition dipole moment: 0 -> 48 7.676737e-01 -3.526627e-03 2.422755e-03 7.676856e-01 1.951232e+00 -8.963793e-03 6.158030e-03 1.951263e+00 < Transition dipole moment: 0 -> 49 7.232074e-03 6.059602e-03 2.367865e-03 9.727716e-03 1.838210e-02 1.540197e-02 6.018514e-03 2.472539e-02 > Transition dipole moment: 0 -> 1 1.275463e+00 -1.494554e-01 2.462985e-01 1.307596e+00 3.241905e+00 -3.798778e-01 6.260285e-01 3.323578e+00 > Transition dipole moment: 0 -> 2 -2.526134e-01 -3.280256e-02 1.798811e-01 3.118441e-01 -6.420794e-01 -8.337582e-02 4.572122e-01 7.926288e-01 > Transition dipole moment: 0 -> 3 7.743528e-02 -7.387110e-03 1.136376e-01 1.377109e-01 1.968209e-01 -1.877616e-02 2.888379e-01 3.500262e-01 > Transition dipole moment: 0 -> 4 1.379378e-01 3.317860e-01 -1.603573e-01 3.934758e-01 3.506029e-01 8.433160e-01 -4.075876e-01 1.000116e+00 > Transition dipole moment: 0 -> 5 1.109643e-01 6.511834e-03 -4.139636e-01 4.286273e-01 2.820432e-01 1.655143e-02 -1.052191e+00 1.089462e+00 > Transition dipole moment: 0 -> 6 -1.144971e+00 -3.476262e-01 3.186606e-01 1.238284e+00 -2.910228e+00 -8.835778e-01 8.099547e-01 3.147406e+00 > Transition dipole moment: 0 -> 7 4.931426e-01 -5.702535e-02 -1.443919e-01 5.170015e-01 1.253444e+00 -1.449440e-01 -3.670076e-01 1.314087e+00 > Transition dipole moment: 0 -> 8 -7.346498e-02 -3.227735e-01 4.786619e-01 5.819768e-01 -1.867294e-01 -8.204085e-01 1.216637e+00 1.479238e+00 > Transition dipole moment: 0 -> 9 6.568625e-01 2.849699e-01 -7.196923e-01 1.015201e+00 1.669578e+00 7.243213e-01 -1.829276e+00 2.580384e+00 > Transition dipole moment: 0 -> 10 -8.875722e-03 -1.107570e-01 -6.367971e-02 1.280664e-01 -2.255984e-02 -2.815164e-01 -1.618577e-01 3.255124e-01 > Transition dipole moment: 0 -> 11 9.243464e-02 -4.151128e-01 3.486658e-01 5.499369e-01 2.349455e-01 -1.055112e+00 8.862201e-01 1.397800e+00 > Transition dipole moment: 0 -> 12 -2.297697e-01 -3.700023e-01 -3.944898e-01 5.876377e-01 -5.840165e-01 -9.404522e-01 -1.002693e+00 1.493626e+00 > Transition dipole moment: 0 -> 13 1.539353e-01 1.127564e-01 -8.954064e-01 9.155123e-01 3.912647e-01 2.865983e-01 -2.275897e+00 2.327001e+00 > Transition dipole moment: 0 -> 14 -3.386836e-01 2.923160e-01 -1.116408e-01 4.611062e-01 -8.608480e-01 7.429934e-01 -2.837627e-01 1.172015e+00 > Transition dipole moment: 0 -> 15 -2.881258e-02 1.462117e-01 -4.213179e-01 4.468968e-01 -7.323428e-02 3.716330e-01 -1.070883e+00 1.135899e+00 > Transition dipole moment: 0 -> 16 -3.477747e-01 6.351555e-01 2.415656e-01 7.633634e-01 -8.839553e-01 1.614404e+00 6.139985e-01 1.940277e+00 > Transition dipole moment: 0 -> 17 -3.090514e-01 -6.220381e-02 4.185654e-02 3.180158e-01 -7.855305e-01 -1.581063e-01 1.063887e-01 8.083157e-01 > Transition dipole moment: 0 -> 18 -1.132427e-01 -1.130646e+00 -6.177923e-01 1.293388e+00 -2.878342e-01 -2.873816e+00 -1.570272e+00 3.287464e+00 > Transition dipole moment: 0 -> 19 4.906029e-02 5.068585e-01 -1.451191e-01 5.295016e-01 1.246988e-01 1.288306e+00 -3.688561e-01 1.345859e+00 > Transition dipole moment: 0 -> 20 9.848241e-02 -4.886278e-04 3.514295e-01 3.649681e-01 2.503174e-01 -1.241968e-03 8.932448e-01 9.276565e-01 > Transition dipole moment: 0 -> 21 -6.401014e-03 5.540823e-01 -1.135207e-01 5.656281e-01 -1.626976e-02 1.408337e+00 -2.885409e-01 1.437684e+00 > Transition dipole moment: 0 -> 22 2.758887e-01 2.720242e-02 1.617823e-01 3.209798e-01 7.012392e-01 6.914168e-02 4.112097e-01 8.158495e-01 > Transition dipole moment: 0 -> 23 1.383311e-01 1.135337e-01 3.665069e-01 4.078636e-01 3.516026e-01 2.885740e-01 9.315679e-01 1.036686e+00 > Transition dipole moment: 0 -> 24 1.043245e-01 1.696325e-01 2.479567e-01 3.180272e-01 2.651664e-01 4.311629e-01 6.302432e-01 8.083447e-01 > Transition dipole moment: 0 -> 25 -3.540423e-02 -6.190922e-02 1.173411e-01 1.373140e-01 -8.998860e-02 -1.573576e-01 2.982514e-01 3.490175e-01 > Transition dipole moment: 0 -> 26 -2.281760e-01 3.608135e-01 -2.809624e-01 5.110680e-01 -5.799657e-01 9.170965e-01 -7.141352e-01 1.299006e+00 > Transition dipole moment: 0 -> 27 1.015428e-01 -5.132437e-02 6.948889e-02 1.333185e-01 2.580960e-01 -1.304536e-01 1.766232e-01 3.388620e-01 > Transition dipole moment: 0 -> 28 -3.958465e-01 1.024123e-01 -2.332172e-01 4.707154e-01 -1.006142e+00 2.603061e-01 -5.927791e-01 1.196439e+00 > Transition dipole moment: 0 -> 29 -1.523849e-01 -9.098090e-02 -4.448173e-02 1.829681e-01 -3.873239e-01 -2.312504e-01 -1.130613e-01 4.650585e-01 > Transition dipole moment: 0 -> 30 -1.272418e-01 -5.142816e-04 1.731887e-01 2.149071e-01 -3.234164e-01 -1.307174e-03 4.402019e-01 5.462395e-01 > Transition dipole moment: 0 -> 31 -3.366723e-01 1.896398e-01 9.491464e-02 3.978948e-01 -8.557357e-01 4.820163e-01 2.412490e-01 1.011348e+00 > Transition dipole moment: 0 -> 32 1.214574e-02 -1.239149e-01 -2.570434e-01 2.856112e-01 3.087140e-02 -3.149604e-01 -6.533394e-01 7.259514e-01 > Transition dipole moment: 0 -> 33 2.350036e-01 2.649550e-02 2.897346e-01 3.739985e-01 5.973197e-01 6.734487e-02 7.364322e-01 9.506095e-01 > Transition dipole moment: 0 -> 34 -1.437059e-01 2.664568e-01 -5.586695e-02 3.078502e-01 -3.652641e-01 6.772658e-01 -1.419997e-01 7.824773e-01 > Transition dipole moment: 0 -> 35 1.590002e-01 1.245570e-01 1.396560e-01 2.455592e-01 4.041382e-01 3.165924e-01 3.549703e-01 6.241493e-01 > Transition dipole moment: 0 -> 36 2.428304e+00 2.216397e-01 -1.849273e-01 2.445401e+00 6.172136e+00 5.633520e-01 -4.700383e-01 6.215590e+00 > Transition dipole moment: 0 -> 37 -1.314368e-01 4.765371e-02 1.511407e-01 2.058883e-01 -3.340790e-01 1.211237e-01 3.841614e-01 5.233161e-01 > Transition dipole moment: 0 -> 38 -1.996762e-01 4.596303e-05 4.801196e-03 1.997339e-01 -5.075263e-01 1.168264e-04 1.220342e-02 5.076730e-01 > Transition dipole moment: 0 -> 39 4.176859e-01 -1.114648e-01 1.150146e-01 4.473413e-01 1.061652e+00 -2.833153e-01 2.923379e-01 1.137028e+00 > Transition dipole moment: 0 -> 40 -3.165028e-01 -6.431755e-03 2.669466e-02 3.176916e-01 -8.044699e-01 -1.634789e-02 6.785106e-02 8.074917e-01 > Transition dipole moment: 0 -> 41 6.481769e-01 -3.761580e-02 1.072741e-02 6.493561e-01 1.647502e+00 -9.560985e-02 2.726635e-02 1.650499e+00 > Transition dipole moment: 0 -> 42 -3.498626e-01 -8.653690e-02 1.086172e-01 3.764176e-01 -8.892622e-01 -2.199549e-01 2.760775e-01 9.567582e-01 > Transition dipole moment: 0 -> 43 8.399713e-01 1.781857e-01 -4.559690e-01 9.722189e-01 2.134995e+00 4.529029e-01 -1.158958e+00 2.471135e+00 > Transition dipole moment: 0 -> 44 -9.927190e-02 1.235247e-01 -9.727367e-02 1.859447e-01 -2.523241e-01 3.139686e-01 -2.472451e-01 4.726244e-01 > Transition dipole moment: 0 -> 45 -2.315259e-01 4.932143e-02 1.347050e-01 2.723643e-01 -5.884802e-01 1.253626e-01 3.423861e-01 6.922810e-01 > Transition dipole moment: 0 -> 46 -4.443911e-02 4.867341e-02 -6.755621e-03 6.625386e-02 -1.129530e-01 1.237155e-01 -1.717108e-02 1.684005e-01 > Transition dipole moment: 0 -> 47 -1.171873e-01 2.611459e-01 2.087836e-02 2.869947e-01 -2.978604e-01 6.637668e-01 5.306750e-02 7.294679e-01 > Transition dipole moment: 0 -> 48 2.528046e-01 2.742177e-01 -2.046424e-01 4.254222e-01 6.425654e-01 6.969921e-01 -5.201492e-01 1.081316e+00 > Transition dipole moment: 0 -> 49 1.940082e-01 -1.426216e-01 3.408114e-01 4.172919e-01 4.931199e-01 -3.625081e-01 8.662563e-01 1.060650e+00 < (inc. core rep.): -1.225091e+01 -3.333668e+02 < Total: -1.225091e+01 -3.333668e+02 > (inc. core rep.): -1.220339e+01 -3.320737e+02 > Total: -1.220339e+01 -3.320737e+02 < Energy of MO: 0 occ -1.315622e+00 -3.580020e+01 < Energy of MO: 1 occ -9.012383e-01 -2.452414e+01 < Energy of MO: 2 occ -5.665074e-01 -1.541557e+01 < Energy of MO: 3 occ -5.600958e-01 -1.524110e+01 < Energy of MO: 4 occ -4.863018e-01 -1.323305e+01 < Energy of MO: 5 occ -4.692370e-01 -1.276869e+01 < Energy of MO: 6 occ -4.631557e-01 -1.260321e+01 < Energy of MO: 7 unocc 1.376545e-01 3.745799e+00 < Energy of MO: 8 unocc 1.425327e-01 3.878544e+00 < Energy of MO: 9 unocc 1.581578e-01 4.303728e+00 < Energy of MO: 10 unocc 1.722592e-01 4.687449e+00 < Energy of MO: 11 unocc 1.780212e-01 4.844243e+00 < Energy of MO: 12 unocc 2.129520e-01 5.794766e+00 < Energy of MO: 13 unocc 2.198746e-01 5.983140e+00 > Energy of MO: 0 occ -1.315622e+00 -3.580018e+01 > Energy of MO: 1 occ -9.012447e-01 -2.452431e+01 > Energy of MO: 2 occ -5.665105e-01 -1.541566e+01 > Energy of MO: 3 occ -5.600966e-01 -1.524113e+01 > Energy of MO: 4 occ -4.862965e-01 -1.323291e+01 > Energy of MO: 5 occ -4.692402e-01 -1.276878e+01 > Energy of MO: 6 occ -4.631594e-01 -1.260331e+01 > Energy of MO: 7 unocc 1.376590e-01 3.745921e+00 > Energy of MO: 8 unocc 1.425373e-01 3.878668e+00 > Energy of MO: 9 unocc 1.581558e-01 4.303672e+00 > Energy of MO: 10 unocc 1.722609e-01 4.687494e+00 > Energy of MO: 11 unocc 1.780239e-01 4.844317e+00 > Energy of MO: 12 unocc 2.129548e-01 5.794842e+00 > Energy of MO: 13 unocc 2.198755e-01 5.983165e+00 < Electronic energy(SCF): -1.255204e+01 -3.415610e+02 > Electronic energy(SCF): -1.255203e+01 -3.415610e+02 < Core repulsion energy: 2.207368e+01 6.006601e+02 > Core repulsion energy: 2.207373e+01 6.006614e+02 < Total Dipole moment(SCF): -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 > Total Dipole moment(SCF): -1.992825e-02 -3.190507e-02 -1.225121e-02 3.956211e-02 -5.065256e-02 -8.109460e-02 -3.113948e-02 1.005569e-01 < Electronic Dipole moment(SCF): 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 > Electronic Dipole moment(SCF): 7.682709e-03 -2.058227e-02 1.883750e-03 2.205000e-02 1.952750e-02 -5.231493e-02 4.788015e-03 5.604552e-02 < Core Dipole moment: -2.768348e-02 -1.132868e-02 -1.414236e-02 3.308656e-02 -7.036440e-02 -2.879464e-02 -3.594630e-02 8.409766e-02 > Core Dipole moment: -2.761096e-02 -1.132279e-02 -1.413496e-02 3.302072e-02 -7.018006e-02 -2.877968e-02 -3.592749e-02 8.393030e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051354e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158692e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.428334e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.290961e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763111e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527249e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926880e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464900e-03 > Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051219e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158684e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.447388e-04 > Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287825e-03 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763792e-03 > Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.529885e-03 > Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926477e-03 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464208e-03 < Heats of formation: -2.736965e-02 -1.717471e+01 > Heats of formation: -2.736889e-02 -1.717423e+01 < Excitation energies: 1 3.011230e-01 8.194039e+00 6.653853e-01 (6 -> 7) < Excitation energies: 2 3.326245e-01 9.051245e+00 5.823244e-01 (5 -> 7) < Excitation energies: 3 3.369505e-01 9.168962e+00 3.905371e-01 (6 -> 10) < Excitation energies: 4 3.393641e-01 9.234642e+00 4.969418e-01 (6 -> 8) < Excitation energies: 5 3.395945e-01 9.240911e+00 3.877586e-01 (6 -> 9) < Excitation energies: 6 3.412394e-01 9.285671e+00 -5.486303e-01 (6 -> 10) < Excitation energies: 7 3.418903e-01 9.303382e+00 5.576156e-01 (5 -> 9) < Excitation energies: 8 3.423506e-01 9.315908e+00 5.986861e-01 (5 -> 7) < Excitation energies: 9 3.479467e-01 9.468188e+00 5.712863e-01 (4 -> 9) < Excitation energies: 10 3.516067e-01 9.567783e+00 -6.600878e-01 (5 -> 11) < Excitation energies: 11 3.553170e-01 9.668746e+00 7.318258e-01 (4 -> 7) < Excitation energies: 12 3.586699e-01 9.759982e+00 -4.613163e-01 (5 -> 9) < Excitation energies: 13 3.591220e-01 9.772285e+00 5.250614e-01 (6 -> 11) < Excitation energies: 14 3.736983e-01 1.016893e+01 8.978336e-01 (4 -> 10) < Excitation energies: 15 3.740035e-01 1.017724e+01 7.640992e-01 (4 -> 11) < Excitation energies: 16 3.934305e-01 1.070587e+01 6.728679e-01 (6 -> 12) < Excitation energies: 17 3.947555e-01 1.074193e+01 6.318565e-01 (5 -> 12) < Excitation energies: 18 4.020346e-01 1.094000e+01 8.509369e-01 (6 -> 13) < Excitation energies: 19 4.068842e-01 1.107197e+01 8.008482e-01 (5 -> 13) < Excitation energies: 20 4.129202e-01 1.123622e+01 -7.989061e-01 (4 -> 13) < Excitation energies: 21 4.332757e-01 1.179013e+01 8.813295e-01 (4 -> 12) < Excitation energies: 22 4.490104e-01 1.221829e+01 6.679630e-01 (3 -> 9) < Excitation energies: 23 4.536778e-01 1.234530e+01 6.165102e-01 (2 -> 9) < Excitation energies: 24 4.593793e-01 1.250045e+01 8.477583e-01 (3 -> 7) < Excitation energies: 25 4.626035e-01 1.258818e+01 7.263632e-01 (3 -> 8) < Excitation energies: 26 4.651796e-01 1.265828e+01 7.653443e-01 (2 -> 7) < Excitation energies: 27 4.721242e-01 1.284726e+01 8.039561e-01 (2 -> 8) < Excitation energies: 28 4.817749e-01 1.310987e+01 9.093457e-01 (3 -> 10) < Excitation energies: 29 4.852450e-01 1.320429e+01 7.022028e-01 (3 -> 11) < Excitation energies: 30 4.908378e-01 1.335648e+01 7.016568e-01 (2 -> 10) < Excitation energies: 31 4.943816e-01 1.345292e+01 9.212080e-01 (2 -> 11) < Excitation energies: 32 5.278079e-01 1.436250e+01 8.144825e-01 (3 -> 13) < Excitation energies: 33 5.344609e-01 1.454354e+01 7.121282e-01 (2 -> 13) < Excitation energies: 34 5.358543e-01 1.458145e+01 8.299916e-01 (3 -> 12) < Excitation energies: 35 5.418471e-01 1.474453e+01 8.993504e-01 (2 -> 12) < Excitation energies: 36 7.737856e-01 2.105595e+01 9.867446e-01 (1 -> 7) < Excitation energies: 37 7.773655e-01 2.115336e+01 9.811342e-01 (1 -> 8) < Excitation energies: 38 7.959458e-01 2.165896e+01 9.737636e-01 (1 -> 9) < Excitation energies: 39 8.069024e-01 2.195711e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.111082e-01 2.207156e+01 9.827367e-01 (1 -> 11) < Excitation energies: 41 8.524692e-01 2.319705e+01 9.441343e-01 (1 -> 13) < Excitation energies: 42 8.579657e-01 2.334662e+01 9.494434e-01 (1 -> 12) < Excitation energies: 43 1.156896e+00 3.148098e+01 8.521524e-01 (0 -> 9) < Excitation energies: 44 1.182221e+00 3.217012e+01 9.879547e-01 (0 -> 7) < Excitation energies: 45 1.187363e+00 3.231005e+01 9.450980e-01 (0 -> 8) < Excitation energies: 46 1.209069e+00 3.290070e+01 9.933185e-01 (0 -> 10) < Excitation energies: 47 1.214450e+00 3.304712e+01 9.923916e-01 (0 -> 11) < Excitation energies: 48 1.251939e+00 3.406726e+01 8.966647e-01 (0 -> 13) < Excitation energies: 49 1.264497e+00 3.440898e+01 9.869205e-01 (0 -> 12) > Excitation energies: 1 3.011274e-01 8.194160e+00 6.653721e-01 (6 -> 7) > Excitation energies: 2 3.326263e-01 9.051296e+00 5.822770e-01 (5 -> 7) > Excitation energies: 3 3.369567e-01 9.169133e+00 3.902509e-01 (6 -> 10) > Excitation energies: 4 3.393681e-01 9.234750e+00 4.957768e-01 (6 -> 8) > Excitation energies: 5 3.395976e-01 9.240995e+00 3.886170e-01 (6 -> 9) > Excitation energies: 6 3.412379e-01 9.285629e+00 -5.484378e-01 (6 -> 10) > Excitation energies: 7 3.418917e-01 9.303421e+00 5.588396e-01 (5 -> 9) > Excitation energies: 8 3.423535e-01 9.315988e+00 5.997989e-01 (5 -> 7) > Excitation energies: 9 3.479432e-01 9.468092e+00 5.710694e-01 (4 -> 9) > Excitation energies: 10 3.516114e-01 9.567909e+00 -6.599673e-01 (5 -> 11) > Excitation energies: 11 3.553165e-01 9.668732e+00 7.318805e-01 (4 -> 7) > Excitation energies: 12 3.586723e-01 9.760048e+00 -4.622685e-01 (5 -> 9) > Excitation energies: 13 3.591258e-01 9.772388e+00 5.262533e-01 (6 -> 11) > Excitation energies: 14 3.736947e-01 1.016883e+01 8.974860e-01 (4 -> 10) > Excitation energies: 15 3.740014e-01 1.017718e+01 7.637532e-01 (4 -> 11) > Excitation energies: 16 3.934343e-01 1.070598e+01 6.728406e-01 (6 -> 12) > Excitation energies: 17 3.947594e-01 1.074204e+01 6.318361e-01 (5 -> 12) > Excitation energies: 18 4.020384e-01 1.094011e+01 8.509465e-01 (6 -> 13) > Excitation energies: 19 4.068855e-01 1.107201e+01 8.007839e-01 (5 -> 13) > Excitation energies: 20 4.129195e-01 1.123620e+01 -7.989024e-01 (4 -> 13) > Excitation energies: 21 4.332728e-01 1.179005e+01 8.813009e-01 (4 -> 12) > Excitation energies: 22 4.490091e-01 1.221826e+01 6.679520e-01 (3 -> 9) > Excitation energies: 23 4.536789e-01 1.234533e+01 6.165446e-01 (2 -> 9) > Excitation energies: 24 4.593839e-01 1.250057e+01 8.478140e-01 (3 -> 7) > Excitation energies: 25 4.626098e-01 1.258835e+01 7.263593e-01 (3 -> 8) > Excitation energies: 26 4.651860e-01 1.265846e+01 7.654292e-01 (2 -> 7) > Excitation energies: 27 4.721316e-01 1.284746e+01 8.039412e-01 (2 -> 8) > Excitation energies: 28 4.817783e-01 1.310996e+01 9.093554e-01 (3 -> 10) > Excitation energies: 29 4.852497e-01 1.320442e+01 7.022605e-01 (3 -> 11) > Excitation energies: 30 4.908423e-01 1.335661e+01 7.017144e-01 (2 -> 10) > Excitation energies: 31 4.943875e-01 1.345308e+01 9.212163e-01 (2 -> 11) > Excitation energies: 32 5.278122e-01 1.436262e+01 8.144921e-01 (3 -> 13) > Excitation energies: 33 5.344660e-01 1.454368e+01 7.118048e-01 (2 -> 13) > Excitation energies: 34 5.358587e-01 1.458157e+01 8.295718e-01 (3 -> 12) > Excitation energies: 35 5.418527e-01 1.474468e+01 8.993781e-01 (2 -> 12) > Excitation energies: 36 7.737954e-01 2.105621e+01 9.867471e-01 (1 -> 7) > Excitation energies: 37 7.773760e-01 2.115365e+01 9.811273e-01 (1 -> 8) > Excitation energies: 38 7.959493e-01 2.165906e+01 9.737612e-01 (1 -> 9) > Excitation energies: 39 8.069096e-01 2.195730e+01 9.853449e-01 (1 -> 10) > Excitation energies: 40 8.111164e-01 2.207178e+01 9.827377e-01 (1 -> 11) > Excitation energies: 41 8.524776e-01 2.319728e+01 9.442778e-01 (1 -> 13) > Excitation energies: 42 8.579727e-01 2.334681e+01 9.495834e-01 (1 -> 12) > Excitation energies: 43 1.156894e+00 3.148093e+01 8.521423e-01 (0 -> 9) > Excitation energies: 44 1.182224e+00 3.217021e+01 9.879766e-01 (0 -> 7) > Excitation energies: 45 1.187368e+00 3.231017e+01 9.450585e-01 (0 -> 8) > Excitation energies: 46 1.209071e+00 3.290075e+01 9.933191e-01 (0 -> 10) > Excitation energies: 47 1.214452e+00 3.304719e+01 9.923913e-01 (0 -> 11) > Excitation energies: 48 1.251942e+00 3.406734e+01 8.967070e-01 (0 -> 13) > Excitation energies: 49 1.264499e+00 3.440904e+01 9.869418e-01 (0 -> 12) < Total dipole moment: 0 -1.994820e-02 -3.191752e-02 -1.222404e-02 3.957380e-02 -5.070327e-02 -8.112626e-02 -3.107043e-02 1.005866e-01 < Total dipole moment: 1 -6.014792e-03 -2.769792e-02 -7.712493e-03 2.937405e-02 -1.528808e-02 -7.040110e-02 -1.960321e-02 7.466141e-02 < Total dipole moment: 2 3.332035e-03 -2.399243e-02 -5.329376e-03 2.480204e-02 8.469191e-03 -6.098268e-02 -1.354592e-02 6.304051e-02 < Total dipole moment: 3 3.653300e-02 -1.860208e-02 2.103840e-03 4.105026e-02 9.285764e-02 -4.728179e-02 5.347429e-03 1.043394e-01 < Total dipole moment: 4 3.631263e-02 -2.104578e-02 3.073966e-04 4.197174e-02 9.229752e-02 -5.349305e-02 7.813243e-04 1.066815e-01 < Total dipole moment: 5 1.502458e-02 -2.217796e-02 -2.344970e-03 2.689049e-02 3.818868e-02 -5.637076e-02 -5.960321e-03 6.834883e-02 < Total dipole moment: 6 2.676133e-02 -1.916543e-02 -1.517707e-03 3.295126e-02 6.802052e-02 -4.871368e-02 -3.857628e-03 8.375377e-02 < Total dipole moment: 7 -8.182651e-03 -2.959203e-02 -7.721039e-03 3.165847e-02 -2.079823e-02 -7.521546e-02 -1.962493e-02 8.046782e-02 < Total dipole moment: 8 -3.689449e-02 -2.817239e-02 -1.264534e-02 4.811228e-02 -9.377646e-02 -7.160709e-02 -3.214124e-02 1.222892e-01 < Total dipole moment: 9 3.421552e-03 -3.391421e-02 -1.432279e-02 3.697327e-02 8.696720e-03 -8.620133e-02 -3.640490e-02 9.397670e-02 < Total dipole moment: 10 -4.595684e-02 -3.423237e-02 -8.763381e-03 5.797140e-02 -1.168107e-01 -8.701003e-02 -2.227430e-02 1.473486e-01 < Total dipole moment: 11 -1.800192e-02 -3.008789e-02 -1.317583e-02 3.745601e-02 -4.575634e-02 -7.647579e-02 -3.348962e-02 9.520370e-02 < Total dipole moment: 12 -4.797883e-03 -2.920572e-02 -7.270611e-03 3.047713e-02 -1.219501e-02 -7.423354e-02 -1.848005e-02 7.746515e-02 < Total dipole moment: 13 1.157064e-02 -2.674560e-02 -3.686947e-03 2.937347e-02 2.940964e-02 -6.798055e-02 -9.371286e-03 7.465992e-02 < Total dipole moment: 14 2.084869e-02 -2.663528e-02 -2.047100e-02 3.953692e-02 5.299209e-02 -6.770015e-02 -5.203211e-02 1.004928e-01 < Total dipole moment: 15 -1.989228e-02 -4.416879e-02 -8.454662e-03 4.917383e-02 -5.056114e-02 -1.122659e-01 -2.148961e-02 1.249874e-01 < Total dipole moment: 16 -1.907414e-02 -1.611451e-02 8.076504e-03 2.624367e-02 -4.848165e-02 -4.095901e-02 2.052843e-02 6.670477e-02 < Total dipole moment: 17 -4.643322e-02 -1.652376e-02 -6.982384e-03 4.977783e-02 -1.180215e-01 -4.199921e-02 -1.774745e-02 1.265226e-01 < Total dipole moment: 18 1.237880e-01 1.018548e-03 1.503762e-02 1.247022e-01 3.146378e-01 2.588892e-03 3.822182e-02 3.169615e-01 < Total dipole moment: 19 3.098241e-02 -1.468698e-02 -3.425060e-03 3.445792e-02 7.874945e-02 -3.733058e-02 -8.705636e-03 8.758332e-02 < Total dipole moment: 20 3.628406e-02 -2.366777e-02 -1.139624e-02 4.479476e-02 9.222490e-02 -6.015749e-02 -2.896636e-02 1.138569e-01 < Total dipole moment: 21 -9.717951e-02 -1.526115e-02 -9.057933e-03 9.878667e-02 -2.470057e-01 -3.878999e-02 -2.302297e-02 2.510907e-01 < Total dipole moment: 22 -7.080836e-02 -4.928399e-02 -6.067381e-03 8.648439e-02 -1.799769e-01 -1.252674e-01 -1.542175e-02 2.198214e-01 < Total dipole moment: 23 -6.238136e-03 -2.331068e-02 -2.129151e-02 3.218121e-02 -1.585576e-02 -5.924985e-02 -5.411762e-02 8.179650e-02 < Total dipole moment: 24 -1.330368e-01 -5.967516e-02 -2.495197e-02 1.479274e-01 -3.381459e-01 -1.516792e-01 -6.342161e-02 3.759940e-01 < Total dipole moment: 25 -7.648402e-02 -5.861640e-02 -1.704952e-02 9.785895e-02 -1.944030e-01 -1.489881e-01 -4.333556e-02 2.487327e-01 < Total dipole moment: 26 -7.297337e-02 -4.004182e-02 -3.274831e-02 8.944781e-02 -1.854798e-01 -1.017762e-01 -8.323791e-02 2.273537e-01 < Total dipole moment: 27 -1.278438e-02 -3.249133e-02 -2.585171e-02 4.344465e-02 -3.249466e-02 -8.258475e-02 -6.570850e-02 1.104253e-01 < Total dipole moment: 28 -5.916050e-02 -5.123438e-02 -1.779553e-02 8.025963e-02 -1.503710e-01 -1.302248e-01 -4.523174e-02 2.039997e-01 < Total dipole moment: 29 -5.030642e-02 -5.029541e-02 -1.867762e-02 7.354738e-02 -1.278662e-01 -1.278382e-01 -4.747379e-02 1.869388e-01 < Total dipole moment: 30 -3.030968e-02 -4.280080e-02 -1.993952e-02 5.610855e-02 -7.703953e-02 -1.087888e-01 -5.068122e-02 1.426137e-01 < Total dipole moment: 31 -2.404108e-02 -4.165747e-02 -2.077648e-02 5.239256e-02 -6.110634e-02 -1.058828e-01 -5.280856e-02 1.331686e-01 < Total dipole moment: 32 -3.994069e-02 -4.284826e-02 -3.200753e-03 5.866410e-02 -1.015191e-01 -1.089094e-01 -8.135505e-03 1.491093e-01 < Total dipole moment: 33 -1.454517e-02 -1.512136e-02 -1.602856e-02 2.640327e-02 -3.697015e-02 -3.843467e-02 -4.074056e-02 6.711042e-02 < Total dipole moment: 34 -1.316594e-01 -3.482668e-02 -7.629556e-03 1.364013e-01 -3.346450e-01 -8.852060e-02 -1.939240e-02 3.466976e-01 < Total dipole moment: 35 -7.921726e-02 -4.844531e-03 -1.982286e-02 8.180336e-02 -2.013502e-01 -1.231357e-02 -5.038468e-02 2.079234e-01 < Total dipole moment: 36 -7.241707e-02 -5.803955e-02 -3.668687e-02 9.979352e-02 -1.840659e-01 -1.475219e-01 -9.324875e-02 2.536499e-01 < Total dipole moment: 37 1.050028e-02 -5.817448e-02 -2.176470e-02 6.299387e-02 2.668904e-02 -1.478648e-01 -5.532035e-02 1.601145e-01 < Total dipole moment: 38 1.996086e-02 -4.726286e-02 -1.510924e-02 5.348367e-02 5.073546e-02 -1.201302e-01 -3.840387e-02 1.359420e-01 < Total dipole moment: 39 5.901531e-02 -3.514158e-02 -2.309451e-02 7.246443e-02 1.500020e-01 -8.932101e-02 -5.870040e-02 1.841863e-01 < Total dipole moment: 40 -5.564352e-03 -6.521459e-02 -1.138066e-02 6.643361e-02 -1.414318e-02 -1.657590e-01 -2.892677e-02 1.688574e-01 < Total dipole moment: 41 7.821218e-02 -3.125513e-02 -1.165580e-02 8.502874e-02 1.987956e-01 -7.944264e-02 -2.962609e-02 2.161215e-01 < Total dipole moment: 42 -7.256942e-02 -2.727071e-02 -1.239272e-02 7.850855e-02 -1.844531e-01 -6.931523e-02 -3.149916e-02 1.995489e-01 < Total dipole moment: 43 -2.652771e-02 -5.919170e-02 -2.229024e-02 6.858740e-02 -6.742672e-02 -1.504503e-01 -5.665615e-02 1.743318e-01 < Total dipole moment: 44 -1.288285e-01 -7.184005e-02 -4.390838e-02 1.539016e-01 -3.274494e-01 -1.825992e-01 -1.116040e-01 3.911790e-01 < Total dipole moment: 45 -4.423849e-02 -7.092502e-02 -2.839624e-02 8.828221e-02 -1.124430e-01 -1.802735e-01 -7.217605e-02 2.243910e-01 < Total dipole moment: 46 4.574442e-03 -4.853078e-02 -3.024182e-02 5.736488e-02 1.162708e-02 -1.233530e-01 -7.686707e-02 1.458070e-01 < Total dipole moment: 47 -6.141145e-02 -7.917780e-02 -1.832100e-02 1.018634e-01 -1.560924e-01 -2.012499e-01 -4.656735e-02 2.589109e-01 < Total dipole moment: 48 2.160974e-02 -4.749280e-02 -1.926589e-02 5.562124e-02 5.492649e-02 -1.207147e-01 -4.896902e-02 1.413751e-01 < Total dipole moment: 49 -1.403409e-01 -4.014432e-02 -1.945470e-02 1.472604e-01 -3.567111e-01 -1.020367e-01 -4.944893e-02 3.742986e-01 > Total dipole moment: 0 -1.992825e-02 -3.190507e-02 -1.225121e-02 3.956211e-02 -5.065256e-02 -8.109460e-02 -3.113948e-02 1.005569e-01 > Total dipole moment: 1 -6.018395e-03 -2.768819e-02 -7.743715e-03 2.937384e-02 -1.529724e-02 -7.037638e-02 -1.968256e-02 7.466086e-02 > Total dipole moment: 2 3.301556e-03 -2.398173e-02 -5.361011e-03 2.479444e-02 8.391719e-03 -6.095550e-02 -1.362633e-02 6.302120e-02 > Total dipole moment: 3 3.648730e-02 -1.860678e-02 2.065583e-03 4.100978e-02 9.274149e-02 -4.729374e-02 5.250189e-03 1.042365e-01 > Total dipole moment: 4 3.603185e-02 -2.106816e-02 2.336014e-04 4.173987e-02 9.158386e-02 -5.354993e-02 5.937556e-04 1.060922e-01 > Total dipole moment: 5 1.524764e-02 -2.214543e-02 -2.330258e-03 2.698779e-02 3.875564e-02 -5.628808e-02 -5.922926e-03 6.859613e-02 > Total dipole moment: 6 2.671532e-02 -1.916377e-02 -1.549879e-03 3.291444e-02 6.790358e-02 -4.870945e-02 -3.939401e-03 8.366018e-02 > Total dipole moment: 7 -8.233435e-03 -2.960391e-02 -7.757243e-03 3.169158e-02 -2.092731e-02 -7.524566e-02 -1.971695e-02 8.055197e-02 > Total dipole moment: 8 -3.687243e-02 -2.812400e-02 -1.265719e-02 4.807015e-02 -9.372038e-02 -7.148409e-02 -3.217137e-02 1.221822e-01 > Total dipole moment: 9 3.384080e-03 -3.389410e-02 -1.434770e-02 3.696104e-02 8.601475e-03 -8.615024e-02 -3.646822e-02 9.394562e-02 > Total dipole moment: 10 -4.594581e-02 -3.422193e-02 -8.782246e-03 5.795935e-02 -1.167826e-01 -8.698350e-02 -2.232225e-02 1.473180e-01 > Total dipole moment: 11 -1.798046e-02 -3.006969e-02 -1.320522e-02 3.744143e-02 -4.570178e-02 -7.642954e-02 -3.356434e-02 9.516665e-02 > Total dipole moment: 12 -4.967304e-03 -2.921286e-02 -7.331090e-03 3.052556e-02 -1.262563e-02 -7.425169e-02 -1.863378e-02 7.758826e-02 > Total dipole moment: 13 1.166838e-02 -2.671708e-02 -3.676739e-03 2.938489e-02 2.965807e-02 -6.790806e-02 -9.345339e-03 7.468896e-02 > Total dipole moment: 14 2.077466e-02 -2.663631e-02 -2.049909e-02 3.951319e-02 5.280392e-02 -6.770275e-02 -5.210351e-02 1.004325e-01 > Total dipole moment: 15 -1.990246e-02 -4.413360e-02 -8.489222e-03 4.915230e-02 -5.058701e-02 -1.121764e-01 -2.157746e-02 1.249327e-01 > Total dipole moment: 16 -1.901334e-02 -1.612047e-02 8.041128e-03 2.619230e-02 -4.832710e-02 -4.097415e-02 2.043851e-02 6.657419e-02 > Total dipole moment: 17 -4.635770e-02 -1.652402e-02 -7.003211e-03 4.971041e-02 -1.178295e-01 -4.199987e-02 -1.780039e-02 1.263513e-01 > Total dipole moment: 18 1.235952e-01 1.014489e-03 1.500971e-02 1.245075e-01 3.141479e-01 2.578575e-03 3.815088e-02 3.164664e-01 > Total dipole moment: 19 3.084082e-02 -1.466880e-02 -3.421403e-03 3.432253e-02 7.838955e-02 -3.728439e-02 -8.696340e-03 8.723918e-02 > Total dipole moment: 20 3.617941e-02 -2.364279e-02 -1.140966e-02 4.470024e-02 9.195891e-02 -6.009400e-02 -2.900048e-02 1.136167e-01 > Total dipole moment: 21 -9.701852e-02 -1.525634e-02 -9.081192e-03 9.862970e-02 -2.465965e-01 -3.877775e-02 -2.308209e-02 2.506917e-01 > Total dipole moment: 22 -7.071921e-02 -4.924875e-02 -6.085108e-03 8.639256e-02 -1.797503e-01 -1.251779e-01 -1.546680e-02 2.195880e-01 > Total dipole moment: 23 -6.181008e-03 -2.331000e-02 -2.132163e-02 3.218964e-02 -1.571056e-02 -5.924813e-02 -5.419419e-02 8.181793e-02 > Total dipole moment: 24 -1.328871e-01 -5.963749e-02 -2.497117e-02 1.477808e-01 -3.377654e-01 -1.515834e-01 -6.347039e-02 3.756215e-01 > Total dipole moment: 25 -7.636573e-02 -5.859068e-02 -1.708696e-02 9.775764e-02 -1.941024e-01 -1.489227e-01 -4.343074e-02 2.484752e-01 > Total dipole moment: 26 -7.285197e-02 -4.002854e-02 -3.278283e-02 8.935551e-02 -1.851713e-01 -1.017424e-01 -8.332565e-02 2.271191e-01 > Total dipole moment: 27 -1.270389e-02 -3.250011e-02 -2.589890e-02 4.345572e-02 -3.229008e-02 -8.260707e-02 -6.582846e-02 1.104534e-01 > Total dipole moment: 28 -5.908945e-02 -5.120302e-02 -1.782822e-02 8.019450e-02 -1.501904e-01 -1.301451e-01 -4.531483e-02 2.038341e-01 > Total dipole moment: 29 -5.025181e-02 -5.028494e-02 -1.871021e-02 7.351117e-02 -1.277274e-01 -1.278116e-01 -4.755662e-02 1.868468e-01 > Total dipole moment: 30 -3.024213e-02 -4.278357e-02 -1.997901e-02 5.607300e-02 -7.686785e-02 -1.087450e-01 -5.078158e-02 1.425234e-01 > Total dipole moment: 31 -2.399606e-02 -4.166115e-02 -2.081446e-02 5.238992e-02 -6.099192e-02 -1.058921e-01 -5.290510e-02 1.331619e-01 > Total dipole moment: 32 -3.992928e-02 -4.281313e-02 -3.213420e-03 5.863137e-02 -1.014901e-01 -1.088201e-01 -8.167702e-03 1.490261e-01 > Total dipole moment: 33 -1.464855e-02 -1.514964e-02 -1.603746e-02 2.648192e-02 -3.723292e-02 -3.850656e-02 -4.076316e-02 6.731033e-02 > Total dipole moment: 34 -1.312726e-01 -3.478416e-02 -7.662424e-03 1.360189e-01 -3.336616e-01 -8.841253e-02 -1.947594e-02 3.457256e-01 > Total dipole moment: 35 -7.901587e-02 -4.867011e-03 -1.985335e-02 8.161710e-02 -2.008384e-01 -1.237071e-02 -5.046219e-02 2.074500e-01 > Total dipole moment: 36 -7.237266e-02 -5.799992e-02 -3.671054e-02 9.974697e-02 -1.839530e-01 -1.474211e-01 -9.330891e-02 2.535316e-01 > Total dipole moment: 37 1.048982e-02 -5.815171e-02 -2.182009e-02 6.299027e-02 2.666248e-02 -1.478069e-01 -5.546115e-02 1.601053e-01 > Total dipole moment: 38 1.990004e-02 -4.723752e-02 -1.514154e-02 5.344774e-02 5.058087e-02 -1.200658e-01 -3.848596e-02 1.358506e-01 > Total dipole moment: 39 5.890961e-02 -3.512608e-02 -2.313987e-02 7.238534e-02 1.497333e-01 -8.928162e-02 -5.881568e-02 1.839852e-01 > Total dipole moment: 40 -5.638458e-03 -6.518611e-02 -1.141414e-02 6.641764e-02 -1.433153e-02 -1.656866e-01 -2.901184e-02 1.688168e-01 > Total dipole moment: 41 7.806640e-02 -3.123051e-02 -1.167235e-02 8.488788e-02 1.984250e-01 -7.938007e-02 -2.966815e-02 2.157635e-01 > Total dipole moment: 42 -7.248690e-02 -2.726185e-02 -1.242344e-02 7.843406e-02 -1.842434e-01 -6.929273e-02 -3.157724e-02 1.993595e-01 > Total dipole moment: 43 -2.649050e-02 -5.917088e-02 -2.233436e-02 6.856941e-02 -6.733215e-02 -1.503974e-01 -5.676828e-02 1.742861e-01 > Total dipole moment: 44 -1.286698e-01 -7.180404e-02 -4.394544e-02 1.537626e-01 -3.270462e-01 -1.825077e-01 -1.116982e-01 3.908257e-01 > Total dipole moment: 45 -4.413511e-02 -7.090489e-02 -2.846205e-02 8.823548e-02 -1.121803e-01 -1.802223e-01 -7.234333e-02 2.242723e-01 > Total dipole moment: 46 4.584275e-03 -4.851907e-02 -3.030014e-02 5.738653e-02 1.165207e-02 -1.233232e-01 -7.701530e-02 1.458620e-01 > Total dipole moment: 47 -6.137001e-02 -7.915264e-02 -1.836702e-02 1.018271e-01 -1.559870e-01 -2.011860e-01 -4.668433e-02 2.588188e-01 > Total dipole moment: 48 2.154432e-02 -4.746916e-02 -1.929687e-02 5.558640e-02 5.476022e-02 -1.206546e-01 -4.904777e-02 1.412866e-01 > Total dipole moment: 49 -1.400746e-01 -4.014160e-02 -1.949877e-02 1.470117e-01 -3.560342e-01 -1.020298e-01 -4.956094e-02 3.736666e-01 < Electronic dipole moment: 0 7.735282e-03 -2.058884e-02 1.918315e-03 2.207748e-02 1.966113e-02 -5.233163e-02 4.875870e-03 5.611536e-02 < Electronic dipole moment: 1 2.166869e-02 -1.636924e-02 6.429865e-03 2.790748e-02 5.507633e-02 -4.160647e-02 1.634309e-02 7.093375e-02 < Electronic dipole moment: 2 3.101552e-02 -1.266375e-02 8.812982e-03 3.464104e-02 7.883360e-02 -3.218804e-02 2.240037e-02 8.804875e-02 < Electronic dipole moment: 3 6.421648e-02 -7.273406e-03 1.624620e-02 6.663781e-02 1.632220e-01 -1.848716e-02 4.129373e-02 1.693764e-01 < Electronic dipole moment: 4 6.399611e-02 -9.717101e-03 1.444975e-02 6.632285e-02 1.626619e-01 -2.469841e-02 3.672762e-02 1.685759e-01 < Electronic dipole moment: 5 4.270806e-02 -1.084928e-02 1.179739e-02 4.561648e-02 1.085531e-01 -2.757612e-02 2.998598e-02 1.159456e-01 < Electronic dipole moment: 6 5.444481e-02 -7.836752e-03 1.262465e-02 5.643610e-02 1.383849e-01 -1.991904e-02 3.208867e-02 1.434463e-01 < Electronic dipole moment: 7 1.950083e-02 -1.826335e-02 6.421319e-03 2.747846e-02 4.956618e-02 -4.642082e-02 1.632137e-02 6.984329e-02 < Electronic dipole moment: 8 -9.211009e-03 -1.684371e-02 1.497023e-03 1.925602e-02 -2.341205e-02 -4.281246e-02 3.805053e-03 4.894394e-02 < Electronic dipole moment: 9 3.110503e-02 -2.258553e-02 -1.804295e-04 3.844037e-02 7.906112e-02 -5.740670e-02 -4.586062e-04 9.770568e-02 < Electronic dipole moment: 10 -1.827336e-02 -2.290369e-02 5.378977e-03 2.978973e-02 -4.644625e-02 -5.821540e-02 1.367200e-02 7.571797e-02 < Electronic dipole moment: 11 9.681557e-03 -1.875921e-02 9.665320e-04 2.113231e-02 2.460807e-02 -4.768116e-02 2.456680e-03 5.371299e-02 < Electronic dipole moment: 12 2.288560e-02 -1.787704e-02 6.871747e-03 2.984225e-02 5.816940e-02 -4.543891e-02 1.746624e-02 7.585145e-02 < Electronic dipole moment: 13 3.925412e-02 -1.541692e-02 1.045541e-02 4.344978e-02 9.977405e-02 -3.918592e-02 2.657501e-02 1.104383e-01 < Electronic dipole moment: 14 4.853217e-02 -1.530661e-02 -6.328644e-03 5.128075e-02 1.233565e-01 -3.890552e-02 -1.608581e-02 1.303427e-01 < Electronic dipole moment: 15 7.791202e-03 -3.284011e-02 5.687697e-03 3.422756e-02 1.980326e-02 -8.347125e-02 1.445669e-02 8.699779e-02 < Electronic dipole moment: 16 8.609337e-03 -4.785832e-03 2.221886e-02 2.430438e-02 2.188276e-02 -1.216437e-02 5.647473e-02 6.177558e-02 < Electronic dipole moment: 17 -1.874974e-02 -5.195078e-03 7.159975e-03 2.073178e-02 -4.765710e-02 -1.320457e-02 1.819884e-02 5.269495e-02 < Electronic dipole moment: 18 1.514715e-01 1.234723e-02 2.917998e-02 1.547499e-01 3.850022e-01 3.138353e-02 7.416812e-02 3.933352e-01 < Electronic dipole moment: 19 5.866589e-02 -3.358299e-03 1.071730e-02 5.973128e-02 1.491139e-01 -8.535947e-03 2.724066e-02 1.518218e-01 < Electronic dipole moment: 20 6.396754e-02 -1.233909e-02 2.746120e-03 6.520461e-02 1.625893e-01 -3.136285e-02 6.979941e-03 1.657336e-01 < Electronic dipole moment: 21 -6.949603e-02 -3.932473e-03 5.084425e-03 6.979265e-02 -1.766413e-01 -9.995350e-03 1.292332e-02 1.773952e-01 < Electronic dipole moment: 22 -4.312488e-02 -3.795531e-02 8.074977e-03 5.801350e-02 -1.096125e-01 -9.647280e-02 2.052455e-02 1.474556e-01 < Electronic dipole moment: 23 2.144535e-02 -1.198200e-02 -7.149149e-03 2.558479e-02 5.450864e-02 -3.045522e-02 -1.817133e-02 6.503007e-02 < Electronic dipole moment: 24 -1.053533e-01 -4.834648e-02 -1.080962e-02 1.164197e-01 -2.677815e-01 -1.228845e-01 -2.747531e-02 2.959095e-01 < Electronic dipole moment: 25 -4.880054e-02 -4.728772e-02 -2.907161e-03 6.801524e-02 -1.240386e-01 -1.201934e-01 -7.389268e-03 1.728775e-01 < Electronic dipole moment: 26 -4.528988e-02 -2.871314e-02 -1.860595e-02 5.676090e-02 -1.151154e-01 -7.298153e-02 -4.729161e-02 1.442718e-01 < Electronic dipole moment: 27 1.489910e-02 -2.116265e-02 -1.170935e-02 2.840687e-02 3.786975e-02 -5.379011e-02 -2.976220e-02 7.220306e-02 < Electronic dipole moment: 28 -3.147702e-02 -3.990570e-02 -3.653175e-03 5.095698e-02 -8.000662e-02 -1.014302e-01 -9.285447e-03 1.295197e-01 < Electronic dipole moment: 29 -2.262294e-02 -3.896673e-02 -4.535264e-03 4.528545e-02 -5.750178e-02 -9.904357e-02 -1.152749e-02 1.151042e-01 < Electronic dipole moment: 30 -2.626197e-03 -3.147212e-02 -5.797162e-03 3.210916e-02 -6.675128e-03 -7.999416e-02 -1.473492e-02 8.161337e-02 < Electronic dipole moment: 31 3.642402e-03 -3.032879e-02 -6.634124e-03 3.125883e-02 9.258064e-03 -7.708812e-02 -1.686226e-02 7.945204e-02 < Electronic dipole moment: 32 -1.225721e-02 -3.151958e-02 1.094161e-02 3.554492e-02 -3.115473e-02 -8.011479e-02 2.781079e-02 9.034621e-02 < Electronic dipole moment: 33 1.313831e-02 -3.792681e-03 -1.886206e-03 1.380425e-02 3.339426e-02 -9.640035e-03 -4.794259e-03 3.508691e-02 < Electronic dipole moment: 34 -1.039760e-01 -2.349800e-02 6.512803e-03 1.067969e-01 -2.642806e-01 -5.972596e-02 1.655390e-02 2.714506e-01 < Electronic dipole moment: 35 -5.153378e-02 6.484148e-03 -5.680497e-03 5.224981e-02 -1.309858e-01 1.648106e-02 -1.443839e-02 1.328058e-01 < Electronic dipole moment: 36 -4.473359e-02 -4.671087e-02 -2.254451e-02 6.849273e-02 -1.137015e-01 -1.187272e-01 -5.730245e-02 1.740912e-01 < Electronic dipole moment: 37 3.818376e-02 -4.684580e-02 -7.622339e-03 6.091493e-02 9.705345e-02 -1.190702e-01 -1.937406e-02 1.548303e-01 < Electronic dipole moment: 38 4.764434e-02 -3.593418e-02 -9.668829e-04 5.968403e-02 1.210999e-01 -9.133560e-02 -2.457572e-03 1.517017e-01 < Electronic dipole moment: 39 8.669880e-02 -2.381290e-02 -8.952149e-03 9.035417e-02 2.203664e-01 -6.052637e-02 -2.275410e-02 2.296574e-01 < Electronic dipole moment: 40 2.211913e-02 -5.388591e-02 2.761695e-03 5.831444e-02 5.622123e-02 -1.369644e-01 7.019530e-03 1.482206e-01 < Electronic dipole moment: 41 1.058957e-01 -1.992645e-02 2.486559e-03 1.077828e-01 2.691600e-01 -5.064800e-02 6.320204e-03 2.739567e-01 < Electronic dipole moment: 42 -4.488594e-02 -1.594203e-02 1.749637e-03 4.766505e-02 -1.140887e-01 -4.052060e-02 4.447134e-03 1.211525e-01 < Electronic dipole moment: 43 1.155773e-03 -4.786302e-02 -8.147880e-03 4.856534e-02 2.937681e-03 -1.216557e-01 -2.070985e-02 1.234408e-01 < Electronic dipole moment: 44 -1.011450e-01 -6.051137e-02 -2.976602e-02 1.215646e-01 -2.570850e-01 -1.538046e-01 -7.565769e-02 3.089865e-01 < Electronic dipole moment: 45 -1.655501e-02 -5.959634e-02 -1.425388e-02 6.347413e-02 -4.207864e-02 -1.514788e-01 -3.622975e-02 1.613352e-01 < Electronic dipole moment: 46 3.225792e-02 -3.720210e-02 -1.609947e-02 5.180504e-02 8.199148e-02 -9.455832e-02 -4.092077e-02 1.316753e-01 < Electronic dipole moment: 47 -3.372797e-02 -6.784912e-02 -4.178644e-03 7.588504e-02 -8.572796e-02 -1.724553e-01 -1.062106e-02 1.928806e-01 < Electronic dipole moment: 48 4.929322e-02 -3.616413e-02 -5.123533e-03 6.135076e-02 1.252909e-01 -9.192006e-02 -1.302273e-02 1.559381e-01 < Electronic dipole moment: 49 -1.126574e-01 -2.881564e-02 -5.312345e-03 1.164056e-01 -2.863466e-01 -7.324206e-02 -1.350264e-02 2.958735e-01 > Electronic dipole moment: 0 7.682709e-03 -2.058227e-02 1.883750e-03 2.205000e-02 1.952750e-02 -5.231493e-02 4.788015e-03 5.604552e-02 > Electronic dipole moment: 1 2.159256e-02 -1.636540e-02 6.391246e-03 2.783726e-02 5.488283e-02 -4.159671e-02 1.624493e-02 7.075527e-02 > Electronic dipole moment: 2 3.091251e-02 -1.265894e-02 8.773950e-03 3.453714e-02 7.857178e-02 -3.217583e-02 2.230116e-02 8.778468e-02 > Electronic dipole moment: 3 6.409826e-02 -7.283991e-03 1.620054e-02 6.651391e-02 1.629216e-01 -1.851406e-02 4.117768e-02 1.690615e-01 > Electronic dipole moment: 4 6.364281e-02 -9.745365e-03 1.436856e-02 6.596844e-02 1.617639e-01 -2.477025e-02 3.652125e-02 1.676751e-01 > Electronic dipole moment: 5 4.285860e-02 -1.082264e-02 1.180470e-02 4.575303e-02 1.089357e-01 -2.750841e-02 3.000457e-02 1.162926e-01 > Electronic dipole moment: 6 5.432628e-02 -7.840975e-03 1.258508e-02 5.631349e-02 1.380836e-01 -1.992977e-02 3.198809e-02 1.431346e-01 > Electronic dipole moment: 7 1.937752e-02 -1.828112e-02 6.377718e-03 2.739275e-02 4.925276e-02 -4.646598e-02 1.621055e-02 6.962545e-02 > Electronic dipole moment: 8 -9.261470e-03 -1.680121e-02 1.477773e-03 1.924160e-02 -2.354031e-02 -4.270441e-02 3.756125e-03 4.890728e-02 > Electronic dipole moment: 9 3.099504e-02 -2.257131e-02 -2.127365e-04 3.834321e-02 7.878154e-02 -5.737056e-02 -5.407224e-04 9.745873e-02 > Electronic dipole moment: 10 -1.833485e-02 -2.289914e-02 5.352715e-03 2.981927e-02 -4.660256e-02 -5.820382e-02 1.360525e-02 7.579305e-02 > Electronic dipole moment: 11 9.630495e-03 -1.874689e-02 9.297375e-04 2.109637e-02 2.447828e-02 -4.764986e-02 2.363157e-03 5.362164e-02 > Electronic dipole moment: 12 2.264365e-02 -1.789006e-02 6.803871e-03 2.964932e-02 5.755444e-02 -4.547202e-02 1.729372e-02 7.536107e-02 > Electronic dipole moment: 13 3.927934e-02 -1.539429e-02 1.045822e-02 4.346521e-02 9.983814e-02 -3.912838e-02 2.658215e-02 1.104776e-01 > Electronic dipole moment: 14 4.838561e-02 -1.531351e-02 -6.364134e-03 5.114854e-02 1.229840e-01 -3.892307e-02 -1.617602e-02 1.300067e-01 > Electronic dipole moment: 15 7.708498e-03 -3.281080e-02 5.645738e-03 3.417373e-02 1.959305e-02 -8.339676e-02 1.435004e-02 8.686099e-02 > Electronic dipole moment: 16 8.597614e-03 -4.797675e-03 2.217609e-02 2.426346e-02 2.185296e-02 -1.219448e-02 5.636601e-02 6.167158e-02 > Electronic dipole moment: 17 -1.874674e-02 -5.201225e-03 7.131749e-03 2.072088e-02 -4.764948e-02 -1.322020e-02 1.812710e-02 5.266724e-02 > Electronic dipole moment: 18 1.512062e-01 1.233728e-02 2.914467e-02 1.544828e-01 3.843279e-01 3.135825e-02 7.407838e-02 3.926562e-01 > Electronic dipole moment: 19 5.845177e-02 -3.346010e-03 1.071356e-02 5.951963e-02 1.485696e-01 -8.504710e-03 2.723115e-02 1.512838e-01 > Electronic dipole moment: 20 6.379037e-02 -1.232000e-02 2.725298e-03 6.502631e-02 1.621390e-01 -3.131432e-02 6.927017e-03 1.652804e-01 > Electronic dipole moment: 21 -6.940757e-02 -3.933543e-03 5.053769e-03 6.970239e-02 -1.764165e-01 -9.998071e-03 1.284540e-02 1.771658e-01 > Electronic dipole moment: 22 -4.310825e-02 -3.792596e-02 8.049853e-03 5.797844e-02 -1.095703e-01 -9.639820e-02 2.046069e-02 1.473665e-01 > Electronic dipole moment: 23 2.142995e-02 -1.198721e-02 -7.186672e-03 2.558484e-02 5.446951e-02 -3.046845e-02 -1.826670e-02 6.503019e-02 > Electronic dipole moment: 24 -1.052762e-01 -4.831470e-02 -1.083621e-02 1.163392e-01 -2.675854e-01 -1.228037e-01 -2.754290e-02 2.957047e-01 > Electronic dipole moment: 25 -4.875477e-02 -4.726789e-02 -2.952003e-03 6.797055e-02 -1.239223e-01 -1.201430e-01 -7.503244e-03 1.727639e-01 > Electronic dipole moment: 26 -4.524102e-02 -2.870574e-02 -1.864787e-02 5.673193e-02 -1.149912e-01 -7.296274e-02 -4.739816e-02 1.441982e-01 > Electronic dipole moment: 27 1.490706e-02 -2.117732e-02 -1.176394e-02 2.844450e-02 3.788998e-02 -5.382739e-02 -2.990096e-02 7.229873e-02 > Electronic dipole moment: 28 -3.147849e-02 -3.988023e-02 -3.693263e-03 5.094083e-02 -8.001036e-02 -1.013655e-01 -9.387339e-03 1.294787e-01 > Electronic dipole moment: 29 -2.264086e-02 -3.896215e-02 -4.575248e-03 4.529448e-02 -5.754733e-02 -9.903192e-02 -1.162912e-02 1.151271e-01 > Electronic dipole moment: 30 -2.631178e-03 -3.146078e-02 -5.844046e-03 3.210695e-02 -6.687789e-03 -7.996534e-02 -1.485409e-02 8.160775e-02 > Electronic dipole moment: 31 3.614894e-03 -3.033836e-02 -6.679502e-03 3.127457e-02 9.188145e-03 -7.711242e-02 -1.697760e-02 7.949206e-02 > Electronic dipole moment: 32 -1.231833e-02 -3.149034e-02 1.092154e-02 3.553396e-02 -3.131007e-02 -8.004047e-02 2.775979e-02 9.031835e-02 > Electronic dipole moment: 33 1.296240e-02 -3.826850e-03 -1.902496e-03 1.364874e-02 3.294715e-02 -9.726885e-03 -4.835665e-03 3.469165e-02 > Electronic dipole moment: 34 -1.036616e-01 -2.346137e-02 6.472537e-03 1.064803e-01 -2.634816e-01 -5.963286e-02 1.645155e-02 2.706460e-01 > Electronic dipole moment: 35 -5.140492e-02 6.455783e-03 -5.718387e-03 5.212334e-02 -1.306583e-01 1.640897e-02 -1.453469e-02 1.324843e-01 > Electronic dipole moment: 36 -4.476171e-02 -4.667713e-02 -2.257558e-02 6.849833e-02 -1.137729e-01 -1.186415e-01 -5.738142e-02 1.741054e-01 > Electronic dipole moment: 37 3.810078e-02 -4.682892e-02 -7.685131e-03 6.085785e-02 9.684254e-02 -1.190273e-01 -1.953366e-02 1.546853e-01 > Electronic dipole moment: 38 4.751100e-02 -3.591473e-02 -1.006578e-03 5.956656e-02 1.207609e-01 -9.128615e-02 -2.558466e-03 1.514031e-01 > Electronic dipole moment: 39 8.652057e-02 -2.380329e-02 -9.004905e-03 9.018588e-02 2.199134e-01 -6.050194e-02 -2.288819e-02 2.292297e-01 > Electronic dipole moment: 40 2.197250e-02 -5.386331e-02 2.720825e-03 5.823616e-02 5.584853e-02 -1.369069e-01 6.915649e-03 1.480216e-01 > Electronic dipole moment: 41 1.056774e-01 -1.990772e-02 2.462615e-03 1.075643e-01 2.686051e-01 -5.060039e-02 6.259344e-03 2.734013e-01 > Electronic dipole moment: 42 -4.487595e-02 -1.593906e-02 1.711519e-03 4.765326e-02 -1.140633e-01 -4.051306e-02 4.350249e-03 1.211225e-01 > Electronic dipole moment: 43 1.120455e-03 -4.784809e-02 -8.199396e-03 4.855847e-02 2.847912e-03 -1.216177e-01 -2.084079e-02 1.234233e-01 > Electronic dipole moment: 44 -1.010589e-01 -6.048125e-02 -2.981048e-02 1.214889e-01 -2.568661e-01 -1.537280e-01 -7.577069e-02 3.087940e-01 > Electronic dipole moment: 45 -1.652416e-02 -5.958210e-02 -1.432709e-02 6.346920e-02 -4.200023e-02 -1.514426e-01 -3.641583e-02 1.613227e-01 > Electronic dipole moment: 46 3.219523e-02 -3.719627e-02 -1.616518e-02 5.178232e-02 8.183213e-02 -9.454351e-02 -4.108780e-02 1.316176e-01 > Electronic dipole moment: 47 -3.375905e-02 -6.782984e-02 -4.232064e-03 7.588459e-02 -8.580697e-02 -1.724063e-01 -1.075684e-02 1.928794e-01 > Electronic dipole moment: 48 4.915528e-02 -3.614636e-02 -5.161913e-03 6.123272e-02 1.249403e-01 -9.187491e-02 -1.312028e-02 1.556381e-01 > Electronic dipole moment: 49 -1.124637e-01 -2.881881e-02 -5.363808e-03 1.162212e-01 -2.858542e-01 -7.325012e-02 -1.363344e-02 2.954049e-01 < Transition dipole moment: 0 -> 1 -2.361568e-01 -2.256353e-01 -4.341546e-02 3.294939e-01 -6.002509e-01 -5.735078e-01 -1.103511e-01 8.374901e-01 < Transition dipole moment: 0 -> 2 -4.870391e-02 -3.175743e-02 -5.222301e-02 7.815272e-02 -1.237930e-01 -8.071935e-02 -1.327377e-01 1.986444e-01 < Transition dipole moment: 0 -> 3 2.742267e-01 2.689650e-01 7.445057e-01 8.377537e-01 6.970148e-01 6.836409e-01 1.892345e+00 2.129358e+00 < Transition dipole moment: 0 -> 4 3.983862e-01 5.788940e-01 -5.638186e-01 9.009557e-01 1.012597e+00 1.471402e+00 -1.433084e+00 2.290002e+00 < Transition dipole moment: 0 -> 5 4.880535e-01 4.136672e-01 9.974888e-02 6.475080e-01 1.240509e+00 1.051437e+00 2.535364e-01 1.645801e+00 < Transition dipole moment: 0 -> 6 3.351669e-01 3.726697e-01 -2.519569e-01 5.609829e-01 8.519094e-01 9.472322e-01 -6.404107e-01 1.425877e+00 < Transition dipole moment: 0 -> 7 6.661055e-02 -3.979825e-01 -6.847303e-01 7.947847e-01 1.693072e-01 -1.011571e+00 -1.740411e+00 2.020141e+00 < Transition dipole moment: 0 -> 8 -1.586989e-01 1.936156e-02 -1.089600e+00 1.101266e+00 -4.033725e-01 4.921219e-02 -2.769487e+00 2.799141e+00 < Transition dipole moment: 0 -> 9 1.401750e+00 -5.988613e-01 -9.659369e-02 1.527373e+00 3.562894e+00 -1.522154e+00 -2.455167e-01 3.882196e+00 < Transition dipole moment: 0 -> 10 5.670921e-02 -5.330797e-03 -9.072495e-02 1.071231e-01 1.441405e-01 -1.354954e-02 -2.305999e-01 2.722799e-01 < Transition dipole moment: 0 -> 11 -1.214694e-01 1.678481e-01 -5.926969e-01 6.278674e-01 -3.087444e-01 4.266273e-01 -1.506486e+00 1.595880e+00 < Transition dipole moment: 0 -> 12 1.793256e-01 1.051014e+00 -5.036665e-03 1.066214e+00 4.558003e-01 2.671411e+00 -1.280193e-02 2.710047e+00 < Transition dipole moment: 0 -> 13 -1.128984e-01 -7.211766e-01 3.494593e-02 7.307962e-01 -2.869593e-01 -1.833049e+00 8.882370e-02 1.857499e+00 < Transition dipole moment: 0 -> 14 5.851982e-03 -2.197137e-02 7.297919e-04 2.274905e-02 1.487426e-02 -5.584566e-02 1.854946e-03 5.782233e-02 < Transition dipole moment: 0 -> 15 -4.711566e-03 -2.030907e-02 1.904439e-02 2.823731e-02 -1.197561e-02 -5.162051e-02 4.840603e-02 7.177211e-02 < Transition dipole moment: 0 -> 16 -3.142041e-03 2.594864e-02 3.125131e-03 2.632434e-02 -7.986273e-03 6.595488e-02 7.943293e-03 6.690981e-02 < Transition dipole moment: 0 -> 17 5.716305e-03 -3.901552e-02 1.926801e-02 4.388785e-02 1.452940e-02 -9.916758e-02 4.897440e-02 1.115518e-01 < Transition dipole moment: 0 -> 18 1.215719e-02 4.431029e-02 5.355191e-01 5.374867e-01 3.090050e-02 1.126256e-01 1.361154e+00 1.366155e+00 < Transition dipole moment: 0 -> 19 1.833088e-01 3.810154e-01 -6.845788e-02 4.283239e-01 4.659245e-01 9.684449e-01 -1.740026e-01 1.088691e+00 < Transition dipole moment: 0 -> 20 -4.302202e-01 3.592183e-01 3.918533e-02 5.618387e-01 -1.093511e+00 9.130421e-01 9.959919e-02 1.428052e+00 < Transition dipole moment: 0 -> 21 1.154064e-02 -1.002583e-02 -3.862171e-03 1.576769e-02 2.933340e-02 -2.548311e-02 -9.816662e-03 4.007747e-02 < Transition dipole moment: 0 -> 22 -7.587968e-03 4.050700e-03 5.559483e-03 1.024174e-02 -1.928670e-02 1.029585e-02 1.413080e-02 2.603192e-02 < Transition dipole moment: 0 -> 23 -1.116626e-02 8.654064e-03 9.431215e-05 1.412753e-02 -2.838180e-02 2.199644e-02 2.397176e-04 3.590859e-02 < Transition dipole moment: 0 -> 24 -5.012080e-03 -3.896106e-04 8.018880e-03 9.464416e-03 -1.273944e-02 -9.902914e-04 2.038196e-02 2.405615e-02 < Transition dipole moment: 0 -> 25 -2.629974e-03 1.488967e-02 -1.733126e-02 2.299981e-02 -6.684728e-03 3.784577e-02 -4.405167e-02 5.845971e-02 < Transition dipole moment: 0 -> 26 -1.127107e-03 -1.841998e-03 1.095307e-02 1.116391e-02 -2.864820e-03 -4.681892e-03 2.783992e-02 2.837585e-02 < Transition dipole moment: 0 -> 27 5.970938e-03 8.006633e-03 -4.443487e-03 1.093174e-02 1.517661e-02 2.035084e-02 -1.129422e-02 2.778571e-02 < Transition dipole moment: 0 -> 28 2.808381e-01 -2.425252e-01 -3.629483e-02 3.728349e-01 7.138195e-01 -6.164378e-01 -9.225228e-02 9.476520e-01 < Transition dipole moment: 0 -> 29 1.950589e-02 -1.269676e-02 3.577164e-02 4.267666e-02 4.957903e-02 -3.227194e-02 9.092245e-02 1.084733e-01 < Transition dipole moment: 0 -> 30 -1.408817e-03 1.685259e-02 -4.273813e-01 4.277157e-01 -3.580857e-03 4.283503e-02 -1.086295e+00 1.087145e+00 < Transition dipole moment: 0 -> 31 -1.729781e-01 -2.440272e-01 -2.898620e-02 3.005177e-01 -4.396667e-01 -6.202553e-01 -7.367559e-02 7.638400e-01 < Transition dipole moment: 0 -> 32 -5.047409e-03 3.107786e-02 8.308093e-02 8.884678e-02 -1.282924e-02 7.899205e-02 2.111707e-01 2.258260e-01 < Transition dipole moment: 0 -> 33 -1.296173e-02 -4.579176e-02 2.499740e-01 2.544639e-01 -3.294543e-02 -1.163911e-01 6.353706e-01 6.467829e-01 < Transition dipole moment: 0 -> 34 1.005426e-02 2.492853e-02 4.983789e-01 4.991033e-01 2.555537e-02 6.336202e-02 1.266753e+00 1.268594e+00 < Transition dipole moment: 0 -> 35 3.173833e-02 5.963432e-01 -8.373767e-03 5.972459e-01 8.067082e-02 1.515754e+00 -2.128400e-02 1.518048e+00 < Transition dipole moment: 0 -> 36 3.821340e-03 -1.521373e-03 -3.661211e-03 5.506513e-03 9.712880e-03 -3.866945e-03 -9.305873e-03 1.399616e-02 < Transition dipole moment: 0 -> 37 6.756038e-03 1.212306e-03 -1.531221e-03 7.032665e-03 1.717214e-02 3.081375e-03 -3.891976e-03 1.787525e-02 < Transition dipole moment: 0 -> 38 -1.338763e-03 5.242811e-03 3.600111e-03 6.499242e-03 -3.402797e-03 1.332590e-02 9.150571e-03 1.651943e-02 < Transition dipole moment: 0 -> 39 -5.561633e-03 5.138394e-03 1.094921e-01 1.097536e-01 -1.413626e-02 1.306050e-02 2.783012e-01 2.789659e-01 < Transition dipole moment: 0 -> 40 1.722420e-02 -9.195133e-02 2.771813e-03 9.359169e-02 4.377955e-02 -2.337170e-01 7.045249e-03 2.378864e-01 < Transition dipole moment: 0 -> 41 -1.133641e-01 2.069722e-03 -4.758766e-04 1.133840e-01 -2.881428e-01 5.260709e-03 -1.209558e-03 2.881933e-01 < Transition dipole moment: 0 -> 42 6.425184e-01 -1.431009e-02 -2.199583e-03 6.426815e-01 1.633119e+00 -3.637264e-02 -5.590783e-03 1.633534e+00 < Transition dipole moment: 0 -> 43 4.552892e-01 7.379742e-03 4.591295e-03 4.553721e-01 1.157230e+00 1.875744e-02 1.166991e-02 1.157441e+00 < Transition dipole moment: 0 -> 44 -1.891696e-02 2.692445e-03 1.152168e-01 1.167904e-01 -4.808214e-02 6.843513e-03 2.928518e-01 2.968517e-01 < Transition dipole moment: 0 -> 45 -6.041192e-02 1.177248e-01 -5.403558e-03 1.324308e-01 -1.535518e-01 2.992266e-01 -1.373448e-02 3.366056e-01 < Transition dipole moment: 0 -> 46 4.068963e-03 3.933754e-04 -9.589465e-04 4.198902e-03 1.034227e-02 9.998607e-04 -2.437399e-03 1.067255e-02 < Transition dipole moment: 0 -> 47 -1.191915e-02 -2.647171e-04 1.777002e-04 1.192341e-02 -3.029546e-02 -6.728439e-04 4.516689e-04 3.030630e-02 < Transition dipole moment: 0 -> 48 7.676732e-01 -3.526824e-03 2.422887e-03 7.676851e-01 1.951231e+00 -8.964294e-03 6.158367e-03 1.951261e+00 < Transition dipole moment: 0 -> 49 7.216681e-03 6.058670e-03 2.367342e-03 9.715569e-03 1.834298e-02 1.539961e-02 6.017185e-03 2.469452e-02 > Transition dipole moment: 0 -> 1 -2.359832e-01 -2.256721e-01 -4.327022e-02 3.293756e-01 -5.998097e-01 -5.736014e-01 -1.099820e-01 8.371895e-01 > Transition dipole moment: 0 -> 2 -4.870746e-02 -3.171035e-02 -5.243879e-02 7.828020e-02 -1.238020e-01 -8.059970e-02 -1.332861e-01 1.989685e-01 > Transition dipole moment: 0 -> 3 2.746535e-01 2.689902e-01 7.441771e-01 8.376095e-01 6.980996e-01 6.837051e-01 1.891510e+00 2.128992e+00 > Transition dipole moment: 0 -> 4 4.011944e-01 5.802192e-01 -5.633065e-01 9.027323e-01 1.019735e+00 1.474770e+00 -1.431783e+00 2.294517e+00 > Transition dipole moment: 0 -> 5 4.867168e-01 4.105377e-01 1.025320e-01 6.449397e-01 1.237111e+00 1.043483e+00 2.606104e-01 1.639274e+00 > Transition dipole moment: 0 -> 6 3.359683e-01 3.718956e-01 -2.539470e-01 5.618453e-01 8.539464e-01 9.452645e-01 -6.454691e-01 1.428069e+00 > Transition dipole moment: 0 -> 7 6.619881e-02 -3.989555e-01 -6.786062e-01 7.899710e-01 1.682606e-01 -1.014044e+00 -1.724845e+00 2.007906e+00 > Transition dipole moment: 0 -> 8 -1.580963e-01 1.766811e-02 -1.093314e+00 1.104827e+00 -4.018407e-01 4.490788e-02 -2.778928e+00 2.808191e+00 > Transition dipole moment: 0 -> 9 1.401313e+00 -5.993357e-01 -9.639222e-02 1.527145e+00 3.561783e+00 -1.523360e+00 -2.450046e-01 3.881617e+00 > Transition dipole moment: 0 -> 10 5.681970e-02 -5.414652e-03 -9.080287e-02 1.072518e-01 1.444213e-01 -1.376267e-02 -2.307979e-01 2.726071e-01 > Transition dipole moment: 0 -> 11 -1.211804e-01 1.679279e-01 -5.924458e-01 6.275958e-01 -3.080098e-01 4.268303e-01 -1.505847e+00 1.595190e+00 > Transition dipole moment: 0 -> 12 1.795216e-01 1.053351e+00 -4.986819e-03 1.068551e+00 4.562984e-01 2.677353e+00 -1.267523e-02 2.715987e+00 > Transition dipole moment: 0 -> 13 -1.122572e-01 -7.178761e-01 3.476230e-02 7.274312e-01 -2.853295e-01 -1.824659e+00 8.835698e-02 1.848946e+00 > Transition dipole moment: 0 -> 14 5.842420e-03 -2.200206e-02 7.498902e-04 2.277689e-02 1.484995e-02 -5.592366e-02 1.906031e-03 5.789309e-02 > Transition dipole moment: 0 -> 15 -4.723993e-03 -2.027494e-02 1.904883e-02 2.821785e-02 -1.200720e-02 -5.153377e-02 4.841731e-02 7.172264e-02 > Transition dipole moment: 0 -> 16 -3.140670e-03 2.598229e-02 3.184737e-03 2.636448e-02 -7.982788e-03 6.604040e-02 8.094795e-03 6.701183e-02 > Transition dipole moment: 0 -> 17 5.702369e-03 -3.897241e-02 1.931353e-02 4.386773e-02 1.449398e-02 -9.905800e-02 4.909010e-02 1.115007e-01 > Transition dipole moment: 0 -> 18 1.218038e-02 4.423510e-02 5.355550e-01 5.375168e-01 3.095945e-02 1.124344e-01 1.361245e+00 1.366232e+00 > Transition dipole moment: 0 -> 19 1.835192e-01 3.808993e-01 -6.837738e-02 4.282978e-01 4.664593e-01 9.681497e-01 -1.737980e-01 1.088625e+00 > Transition dipole moment: 0 -> 20 -4.300918e-01 3.594482e-01 3.916241e-02 5.618858e-01 -1.093185e+00 9.136264e-01 9.954095e-02 1.428172e+00 > Transition dipole moment: 0 -> 21 1.152732e-02 -1.002420e-02 -3.864011e-03 1.575736e-02 2.929954e-02 -2.547898e-02 -9.821337e-03 4.005122e-02 > Transition dipole moment: 0 -> 22 -7.591156e-03 4.048473e-03 5.551505e-03 1.023890e-02 -1.929480e-02 1.029019e-02 1.411052e-02 2.602468e-02 > Transition dipole moment: 0 -> 23 -1.116628e-02 8.640204e-03 8.999706e-05 1.411903e-02 -2.838187e-02 2.196121e-02 2.287497e-04 3.588701e-02 > Transition dipole moment: 0 -> 24 -5.007921e-03 -3.949333e-04 8.019052e-03 9.462581e-03 -1.272887e-02 -1.003821e-03 2.038240e-02 2.405149e-02 > Transition dipole moment: 0 -> 25 -2.634364e-03 1.489310e-02 -1.733083e-02 2.300222e-02 -6.695886e-03 3.785450e-02 -4.405058e-02 5.846582e-02 > Transition dipole moment: 0 -> 26 -1.130838e-03 -1.842462e-03 1.095502e-02 1.116629e-02 -2.874303e-03 -4.683071e-03 2.784489e-02 2.838187e-02 > Transition dipole moment: 0 -> 27 5.963399e-03 8.005870e-03 -4.442616e-03 1.092671e-02 1.515745e-02 2.034890e-02 -1.129201e-02 2.777292e-02 > Transition dipole moment: 0 -> 28 2.808299e-01 -2.425358e-01 -3.612490e-02 3.728191e-01 7.137984e-01 -6.164647e-01 -9.182035e-02 9.476117e-01 > Transition dipole moment: 0 -> 29 1.950097e-02 -1.267783e-02 3.581881e-02 4.270834e-02 4.956652e-02 -3.222384e-02 9.104234e-02 1.085538e-01 > Transition dipole moment: 0 -> 30 -1.407008e-03 1.667742e-02 -4.273990e-01 4.277266e-01 -3.576259e-03 4.238979e-02 -1.086340e+00 1.087173e+00 > Transition dipole moment: 0 -> 31 -1.729859e-01 -2.439993e-01 -2.876775e-02 3.004786e-01 -4.396863e-01 -6.201846e-01 -7.312035e-02 7.637405e-01 > Transition dipole moment: 0 -> 32 -5.054436e-03 3.108858e-02 8.302342e-02 8.879716e-02 -1.284710e-02 7.901931e-02 2.110245e-01 2.256999e-01 > Transition dipole moment: 0 -> 33 -1.295920e-02 -4.583911e-02 2.504875e-01 2.549768e-01 -3.293900e-02 -1.165114e-01 6.366758e-01 6.480864e-01 > Transition dipole moment: 0 -> 34 1.005046e-02 2.484369e-02 4.981233e-01 4.988437e-01 2.554573e-02 6.314639e-02 1.266103e+00 1.267934e+00 > Transition dipole moment: 0 -> 35 3.174548e-02 5.963450e-01 -8.208926e-03 5.972458e-01 8.068899e-02 1.515758e+00 -2.086501e-02 1.518048e+00 > Transition dipole moment: 0 -> 36 3.824757e-03 -1.521332e-03 -3.657325e-03 5.506291e-03 9.721564e-03 -3.866841e-03 -9.295994e-03 1.399560e-02 > Transition dipole moment: 0 -> 37 6.753926e-03 1.213266e-03 -1.532327e-03 7.031042e-03 1.716677e-02 3.083814e-03 -3.894787e-03 1.787113e-02 > Transition dipole moment: 0 -> 38 -1.335040e-03 5.242589e-03 3.603922e-03 6.500410e-03 -3.393335e-03 1.332534e-02 9.160257e-03 1.652240e-02 > Transition dipole moment: 0 -> 39 -5.542065e-03 5.108584e-03 1.095005e-01 1.097596e-01 -1.408653e-02 1.298473e-02 2.783226e-01 2.789812e-01 > Transition dipole moment: 0 -> 40 1.723345e-02 -9.195844e-02 2.747707e-03 9.359966e-02 4.380306e-02 -2.337351e-01 6.983975e-03 2.379067e-01 > Transition dipole moment: 0 -> 41 -1.131280e-01 2.063999e-03 -4.774192e-04 1.131478e-01 -2.875428e-01 5.246164e-03 -1.213479e-03 2.875932e-01 > Transition dipole moment: 0 -> 42 6.425623e-01 -1.431211e-02 -2.192847e-03 6.427254e-01 1.633231e+00 -3.637776e-02 -5.573662e-03 1.633645e+00 > Transition dipole moment: 0 -> 43 4.553038e-01 7.374951e-03 4.589216e-03 4.553867e-01 1.157267e+00 1.874526e-02 1.166463e-02 1.157478e+00 > Transition dipole moment: 0 -> 44 -1.886473e-02 2.660795e-03 1.152173e-01 1.167818e-01 -4.794936e-02 6.763069e-03 2.928532e-01 2.968297e-01 > Transition dipole moment: 0 -> 45 -6.041964e-02 1.177225e-01 -5.373743e-03 1.324311e-01 -1.535714e-01 2.992207e-01 -1.365870e-02 3.366063e-01 > Transition dipole moment: 0 -> 46 4.072197e-03 3.924598e-04 -9.577575e-04 4.201679e-03 1.035049e-02 9.975334e-04 -2.434377e-03 1.067961e-02 > Transition dipole moment: 0 -> 47 -1.191125e-02 -2.664091e-04 1.803686e-04 1.191559e-02 -3.027538e-02 -6.771446e-04 4.584513e-04 3.028642e-02 > Transition dipole moment: 0 -> 48 7.676748e-01 -3.527963e-03 2.424411e-03 7.676867e-01 1.951235e+00 -8.967190e-03 6.162239e-03 1.951265e+00 > Transition dipole moment: 0 -> 49 7.203816e-03 6.057813e-03 2.373041e-03 9.706873e-03 1.831028e-02 1.539743e-02 6.031671e-03 2.467242e-02 < Core kinetic: 5.127599e-06 1.395302e-04 < Core repulsion: 2.207368e+01 6.006601e+02 > Core kinetic: 3.859448e-06 1.050218e-04 > Core repulsion: 2.207373e+01 6.006614e+02 < (inc. core rep.): -1.225091e+01 -3.333670e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.668210e-07 7.260626e-06 > (inc. core rep.): -1.225091e+01 -3.333668e+02 > Total: -1.225090e+01 -3.333667e+02 > Error: 4.751645e-02 1.292999e+00 < Atom coordinates: 0 C 5.629593e-06 3.779274e-02 -1.975674e-07 2.979052e-06 1.999906e-02 -1.045481e-07 < Atom coordinates: 1 C 2.822867e+00 -2.834498e-02 3.779392e-03 1.493797e+00 -1.499952e-02 1.999968e-03 < Atom coordinates: 2 H -6.614279e-01 1.967426e+00 1.889075e-03 -3.500125e-01 1.041117e+00 9.996553e-04 < Atom coordinates: 3 H -6.956230e-01 -9.836076e-01 -1.738555e+00 -3.681079e-01 -5.205027e-01 -9.200039e-01 < Atom coordinates: 4 H -6.992168e-01 -9.841777e-01 1.703788e+00 -3.700096e-01 -5.208044e-01 9.016059e-01 < Atom coordinates: 5 H 3.499604e+00 9.826663e-01 -1.702093e+00 1.851911e+00 5.200046e-01 -9.007087e-01 < Atom coordinates: 6 H 3.458219e+00 9.902259e-01 1.719668e+00 1.830011e+00 5.240050e-01 9.100089e-01 < Atom coordinates: 7 H 3.514912e+00 -1.965531e+00 -4.086332e-07 1.860011e+00 -1.040114e+00 -2.162394e-07 > Atom coordinates: 0 C -1.765186e-05 3.779839e-02 -8.872335e-06 -9.340964e-06 2.000205e-02 -4.695038e-06 > Atom coordinates: 1 C 2.822881e+00 -2.835137e-02 3.787133e-03 1.493804e+00 -1.500290e-02 2.004064e-03 > Atom coordinates: 2 H -6.613807e-01 1.967418e+00 1.895349e-03 -3.499876e-01 1.041113e+00 1.002975e-03 > Atom coordinates: 3 H -6.956022e-01 -9.835982e-01 -1.738529e+00 -3.680968e-01 -5.204978e-01 -9.199898e-01 > Atom coordinates: 4 H -6.991707e-01 -9.841760e-01 1.703788e+00 -3.699852e-01 -5.208035e-01 9.016057e-01 > Atom coordinates: 5 H 3.499629e+00 9.826726e-01 -1.702103e+00 1.851924e+00 5.200079e-01 -9.007142e-01 > Atom coordinates: 6 H 3.458204e+00 9.902120e-01 1.719652e+00 1.830003e+00 5.239976e-01 9.100005e-01 > Atom coordinates: 7 H 3.514897e+00 -1.965517e+00 4.351565e-06 1.860004e+00 -1.040107e+00 2.302749e-06 < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 < Atom momenta: 0 C 1.430852e-03 -4.523127e-04 -5.021283e-05 1.192239e-01 -3.768836e-02 -4.183918e-03 < Atom momenta: 1 C -1.540970e-03 2.307761e-04 -1.533135e-05 -1.283993e-01 1.922912e-02 -1.277464e-03 < Atom momenta: 2 H -5.052899e-04 6.851940e-04 -1.388889e-05 -4.210262e-02 5.709289e-02 -1.157274e-03 < Atom momenta: 3 H -3.162954e-04 -1.098603e-04 -1.574826e-04 -2.635490e-02 -9.153967e-03 -1.312203e-02 < Atom momenta: 4 H -3.861904e-04 -1.777858e-04 2.370900e-04 -3.217881e-02 -1.481377e-02 1.975521e-02 < Atom momenta: 5 H 4.335058e-04 1.845648e-04 -3.509385e-04 3.612130e-02 1.537862e-02 -2.924149e-02 < Atom momenta: 6 H 4.342666e-04 2.005610e-04 3.594771e-04 3.618470e-02 1.671148e-02 2.995296e-02 < Atom momenta: 7 H 4.501208e-04 -5.611370e-04 -8.712922e-06 3.750573e-02 -4.675600e-02 -7.259928e-04 > Atom momenta: 0 C -1.527782e-03 2.650559e-04 -1.152715e-03 -1.273004e-01 2.208543e-02 -9.604845e-02 > Atom momenta: 1 C 2.523428e-04 -5.810327e-04 9.683650e-04 2.102614e-02 -4.841379e-02 8.068775e-02 > Atom momenta: 2 H -3.041919e-06 5.993928e-04 5.301545e-05 -2.534639e-04 4.994362e-02 4.417442e-03 > Atom momenta: 3 H -9.217149e-05 -9.685003e-06 1.268806e-04 -7.680068e-03 -8.069902e-04 1.057216e-02 > Atom momenta: 4 H 1.053075e-04 -1.595436e-04 2.333675e-04 8.774606e-03 -1.329376e-02 1.944504e-02 > Atom momenta: 5 H 6.955837e-04 2.522481e-04 -4.605496e-04 5.795860e-02 2.101824e-02 -3.837469e-02 > Atom momenta: 6 H 2.721344e-04 5.263132e-05 1.896168e-04 2.267524e-02 4.385435e-03 1.579957e-02 > Atom momenta: 7 H 2.976269e-04 -4.190667e-04 4.201909e-05 2.479937e-02 -3.491819e-02 3.501185e-03 < Energy of MO: 0 occ -1.315601e+00 -3.579961e+01 < Energy of MO: 1 occ -9.012159e-01 -2.452353e+01 < Energy of MO: 2 occ -5.664954e-01 -1.541525e+01 < Energy of MO: 3 occ -5.600875e-01 -1.524088e+01 < Energy of MO: 4 occ -4.863056e-01 -1.323316e+01 < Energy of MO: 5 occ -4.692277e-01 -1.276844e+01 < Energy of MO: 6 occ -4.631476e-01 -1.260299e+01 < Energy of MO: 7 unocc 1.376445e-01 3.745528e+00 < Energy of MO: 8 unocc 1.425204e-01 3.878209e+00 < Energy of MO: 9 unocc 1.581575e-01 4.303719e+00 < Energy of MO: 10 unocc 1.722530e-01 4.687280e+00 < Energy of MO: 11 unocc 1.780121e-01 4.843996e+00 < Energy of MO: 12 unocc 2.129381e-01 5.794387e+00 < Energy of MO: 13 unocc 2.198636e-01 5.982841e+00 > Energy of MO: 0 occ -1.315600e+00 -3.579958e+01 > Energy of MO: 1 occ -9.012289e-01 -2.452388e+01 > Energy of MO: 2 occ -5.665017e-01 -1.541542e+01 > Energy of MO: 3 occ -5.600892e-01 -1.524093e+01 > Energy of MO: 4 occ -4.862952e-01 -1.323287e+01 > Energy of MO: 5 occ -4.692345e-01 -1.276862e+01 > Energy of MO: 6 occ -4.631553e-01 -1.260320e+01 > Energy of MO: 7 unocc 1.376537e-01 3.745776e+00 > Energy of MO: 8 unocc 1.425297e-01 3.878462e+00 > Energy of MO: 9 unocc 1.581533e-01 4.303604e+00 > Energy of MO: 10 unocc 1.722562e-01 4.687366e+00 > Energy of MO: 11 unocc 1.780174e-01 4.844140e+00 > Energy of MO: 12 unocc 2.129436e-01 5.794538e+00 > Energy of MO: 13 unocc 2.198657e-01 5.982898e+00 < Core repulsion energy: 2.207330e+01 6.006498e+02 > Core repulsion energy: 2.207340e+01 6.006525e+02 < Total Dipole moment(SCF): -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 > Total Dipole moment(SCF): -1.987965e-02 -3.186564e-02 -1.226733e-02 3.951084e-02 -5.052904e-02 -8.099439e-02 -3.118046e-02 1.004266e-01 < Electronic Dipole moment(SCF): 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 > Electronic Dipole moment(SCF): 7.648291e-03 -2.056944e-02 1.854090e-03 2.202353e-02 1.944002e-02 -5.228230e-02 4.712628e-03 5.597823e-02 < Core Dipole moment: -2.767319e-02 -1.130797e-02 -1.413623e-02 3.306824e-02 -7.033824e-02 -2.874200e-02 -3.593072e-02 8.405110e-02 > Core Dipole moment: -2.752794e-02 -1.129620e-02 -1.412142e-02 3.293640e-02 -6.996906e-02 -2.871208e-02 -3.589309e-02 8.371599e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051168e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158717e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.427759e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.289792e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.762053e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.527185e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926840e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464245e-03 > Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051217e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158075e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.459525e-04 > Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.284369e-03 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.763242e-03 > Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.530394e-03 > Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925750e-03 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.464881e-03 < Heats of formation: -2.737462e-02 -1.717783e+01 > Heats of formation: -2.737311e-02 -1.717688e+01 < Excitation energies: 1 3.011126e-01 8.193756e+00 6.653932e-01 (6 -> 7) < Excitation energies: 2 3.326177e-01 9.051061e+00 5.824287e-01 (5 -> 7) < Excitation energies: 3 3.369430e-01 9.168760e+00 3.902237e-01 (6 -> 10) < Excitation energies: 4 3.393543e-01 9.234374e+00 4.979676e-01 (6 -> 8) < Excitation energies: 5 3.395863e-01 9.240689e+00 3.863823e-01 (6 -> 9) < Excitation energies: 6 3.412314e-01 9.285452e+00 -5.490965e-01 (6 -> 10) < Excitation energies: 7 3.418822e-01 9.303161e+00 5.565694e-01 (5 -> 9) < Excitation energies: 8 3.423385e-01 9.315579e+00 5.973545e-01 (5 -> 7) < Excitation energies: 9 3.479479e-01 9.468219e+00 5.717250e-01 (4 -> 9) < Excitation energies: 10 3.515931e-01 9.567413e+00 -6.603674e-01 (5 -> 11) < Excitation energies: 11 3.553114e-01 9.668592e+00 7.318094e-01 (4 -> 7) < Excitation energies: 12 3.586600e-01 9.759712e+00 -4.597386e-01 (5 -> 9) < Excitation energies: 13 3.591100e-01 9.771958e+00 5.229999e-01 (6 -> 11) < Excitation energies: 14 3.736965e-01 1.016888e+01 8.974710e-01 (4 -> 10) < Excitation energies: 15 3.740021e-01 1.017720e+01 7.639366e-01 (4 -> 11) < Excitation energies: 16 3.934149e-01 1.070545e+01 6.729643e-01 (6 -> 12) < Excitation energies: 17 3.947416e-01 1.074155e+01 6.319839e-01 (5 -> 12) < Excitation energies: 18 4.020194e-01 1.093959e+01 8.509539e-01 (6 -> 13) < Excitation energies: 19 4.068722e-01 1.107164e+01 8.009286e-01 (5 -> 13) < Excitation energies: 20 4.129111e-01 1.123597e+01 -7.989155e-01 (4 -> 13) < Excitation energies: 21 4.332695e-01 1.178996e+01 8.814751e-01 (4 -> 12) < Excitation energies: 22 4.490047e-01 1.221814e+01 6.680112e-01 (3 -> 9) < Excitation energies: 23 4.536690e-01 1.234506e+01 6.165042e-01 (2 -> 9) < Excitation energies: 24 4.593644e-01 1.250004e+01 8.476836e-01 (3 -> 7) < Excitation energies: 25 4.625846e-01 1.258767e+01 7.264395e-01 (3 -> 8) < Excitation energies: 26 4.651605e-01 1.265776e+01 7.653568e-01 (2 -> 7) < Excitation energies: 27 4.721029e-01 1.284668e+01 8.040075e-01 (2 -> 8) < Excitation energies: 28 4.817619e-01 1.310951e+01 9.093378e-01 (3 -> 10) < Excitation energies: 29 4.852285e-01 1.320384e+01 7.021798e-01 (3 -> 11) < Excitation energies: 30 4.908213e-01 1.335603e+01 7.016304e-01 (2 -> 10) < Excitation energies: 31 4.943627e-01 1.345240e+01 9.211979e-01 (2 -> 11) < Excitation energies: 32 5.277875e-01 1.436194e+01 8.144307e-01 (3 -> 13) < Excitation energies: 33 5.344378e-01 1.454291e+01 7.125412e-01 (2 -> 13) < Excitation energies: 34 5.358335e-01 1.458089e+01 8.304775e-01 (3 -> 12) < Excitation energies: 35 5.418239e-01 1.474390e+01 8.993906e-01 (2 -> 12) < Excitation energies: 36 7.737565e-01 2.105515e+01 9.867457e-01 (1 -> 7) < Excitation energies: 37 7.773345e-01 2.115252e+01 9.811523e-01 (1 -> 8) < Excitation energies: 38 7.959279e-01 2.165847e+01 9.737683e-01 (1 -> 9) < Excitation energies: 39 8.068770e-01 2.195642e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110810e-01 2.207081e+01 9.827398e-01 (1 -> 11) < Excitation energies: 41 8.524387e-01 2.319622e+01 9.441974e-01 (1 -> 13) < Excitation energies: 42 8.579346e-01 2.334578e+01 9.495175e-01 (1 -> 12) < Excitation energies: 43 1.156877e+00 3.148046e+01 8.521838e-01 (0 -> 9) < Excitation energies: 44 1.182191e+00 3.216931e+01 9.879620e-01 (0 -> 7) < Excitation energies: 45 1.187331e+00 3.230917e+01 9.451890e-01 (0 -> 8) < Excitation energies: 46 1.209042e+00 3.289997e+01 9.933196e-01 (0 -> 10) < Excitation energies: 47 1.214420e+00 3.304632e+01 9.923941e-01 (0 -> 11) < Excitation energies: 48 1.251905e+00 3.406634e+01 8.966210e-01 (0 -> 13) < Excitation energies: 49 1.264464e+00 3.440809e+01 9.869362e-01 (0 -> 12) > Excitation energies: 1 3.011217e-01 8.194005e+00 6.653677e-01 (6 -> 7) > Excitation energies: 2 3.326216e-01 9.051167e+00 5.823324e-01 (5 -> 7) > Excitation energies: 3 3.369558e-01 9.169106e+00 3.896585e-01 (6 -> 10) > Excitation energies: 4 3.393624e-01 9.234595e+00 4.956706e-01 (6 -> 8) > Excitation energies: 5 3.395927e-01 9.240862e+00 3.881138e-01 (6 -> 9) > Excitation energies: 6 3.412285e-01 9.285374e+00 -5.487091e-01 (6 -> 10) > Excitation energies: 7 3.418853e-01 9.303247e+00 5.590599e-01 (5 -> 9) > Excitation energies: 8 3.423447e-01 9.315747e+00 5.996091e-01 (5 -> 7) > Excitation energies: 9 3.479411e-01 9.468034e+00 5.712857e-01 (4 -> 9) > Excitation energies: 10 3.516025e-01 9.567669e+00 -6.601248e-01 (5 -> 11) > Excitation energies: 11 3.553106e-01 9.668571e+00 7.319226e-01 (4 -> 7) > Excitation energies: 12 3.586650e-01 9.759849e+00 -4.616580e-01 (5 -> 9) > Excitation energies: 13 3.591176e-01 9.772166e+00 5.254079e-01 (6 -> 11) > Excitation energies: 14 3.736896e-01 1.016869e+01 8.967600e-01 (4 -> 10) > Excitation energies: 15 3.739980e-01 1.017708e+01 7.632299e-01 (4 -> 11) > Excitation energies: 16 3.934227e-01 1.070566e+01 6.729171e-01 (6 -> 12) > Excitation energies: 17 3.947496e-01 1.074177e+01 6.319502e-01 (5 -> 12) > Excitation energies: 18 4.020275e-01 1.093981e+01 8.509698e-01 (6 -> 13) > Excitation energies: 19 4.068753e-01 1.107173e+01 8.007959e-01 (5 -> 13) > Excitation energies: 20 4.129101e-01 1.123595e+01 -7.989005e-01 (4 -> 13) > Excitation energies: 21 4.332639e-01 1.178981e+01 8.814092e-01 (4 -> 12) > Excitation energies: 22 4.490021e-01 1.221807e+01 6.679886e-01 (3 -> 9) > Excitation energies: 23 4.536714e-01 1.234513e+01 6.165713e-01 (2 -> 9) > Excitation energies: 24 4.593738e-01 1.250030e+01 8.477953e-01 (3 -> 7) > Excitation energies: 25 4.625974e-01 1.258802e+01 7.264326e-01 (3 -> 8) > Excitation energies: 26 4.651736e-01 1.265812e+01 7.655234e-01 (2 -> 7) > Excitation energies: 27 4.721179e-01 1.284708e+01 8.039782e-01 (2 -> 8) > Excitation energies: 28 4.817686e-01 1.310970e+01 9.093570e-01 (3 -> 10) > Excitation energies: 29 4.852379e-01 1.320410e+01 7.023061e-01 (3 -> 11) > Excitation energies: 30 4.908306e-01 1.335629e+01 7.017565e-01 (2 -> 10) > Excitation energies: 31 4.943746e-01 1.345273e+01 9.212137e-01 (2 -> 11) > Excitation energies: 32 5.277966e-01 1.436219e+01 8.144532e-01 (3 -> 13) > Excitation energies: 33 5.344482e-01 1.454319e+01 7.118539e-01 (2 -> 13) > Excitation energies: 34 5.358424e-01 1.458113e+01 8.296110e-01 (3 -> 12) > Excitation energies: 35 5.418355e-01 1.474421e+01 8.994257e-01 (2 -> 12) > Excitation energies: 36 7.737764e-01 2.105570e+01 9.867508e-01 (1 -> 7) > Excitation energies: 37 7.773556e-01 2.115309e+01 9.811385e-01 (1 -> 8) > Excitation energies: 38 7.959347e-01 2.165866e+01 9.737636e-01 (1 -> 9) > Excitation energies: 39 8.068912e-01 2.195680e+01 9.853463e-01 (1 -> 10) > Excitation energies: 40 8.110973e-01 2.207126e+01 9.827418e-01 (1 -> 11) > Excitation energies: 41 8.524556e-01 2.319668e+01 9.444558e-01 (1 -> 13) > Excitation energies: 42 8.579489e-01 2.334616e+01 9.497687e-01 (1 -> 12) > Excitation energies: 43 1.156872e+00 3.148035e+01 8.521637e-01 (0 -> 9) > Excitation energies: 44 1.182198e+00 3.216950e+01 9.880047e-01 (0 -> 7) > Excitation energies: 45 1.187340e+00 3.230942e+01 9.451100e-01 (0 -> 8) > Excitation energies: 46 1.209045e+00 3.290007e+01 9.933209e-01 (0 -> 10) > Excitation energies: 47 1.214425e+00 3.304646e+01 9.923937e-01 (0 -> 11) > Excitation energies: 48 1.251911e+00 3.406649e+01 8.966985e-01 (0 -> 13) > Excitation energies: 49 1.264468e+00 3.440820e+01 9.869709e-01 (0 -> 12) < Total dipole moment: 0 -1.991668e-02 -3.188973e-02 -1.221253e-02 3.953195e-02 -5.062317e-02 -8.105562e-02 -3.104116e-02 1.004802e-01 < Total dipole moment: 1 -5.983910e-03 -2.767271e-02 -7.700991e-03 2.934095e-02 -1.520958e-02 -7.033702e-02 -1.957397e-02 7.457726e-02 < Total dipole moment: 2 3.357669e-03 -2.397382e-02 -5.317510e-03 2.478496e-02 8.534346e-03 -6.093540e-02 -1.351577e-02 6.299709e-02 < Total dipole moment: 3 3.651920e-02 -1.858779e-02 2.104878e-03 4.103155e-02 9.282256e-02 -4.724547e-02 5.350067e-03 1.042918e-01 < Total dipole moment: 4 3.660954e-02 -2.099234e-02 3.484460e-04 4.220258e-02 9.305218e-02 -5.335721e-02 8.856615e-04 1.072683e-01 < Total dipole moment: 5 1.472782e-02 -2.218708e-02 -2.378215e-03 2.673633e-02 3.743439e-02 -5.639395e-02 -6.044820e-03 6.795698e-02 < Total dipole moment: 6 2.674913e-02 -1.913992e-02 -1.516555e-03 3.292647e-02 6.798952e-02 -4.864884e-02 -3.854699e-03 8.369076e-02 < Total dipole moment: 7 -8.160054e-03 -2.954345e-02 -7.705752e-03 3.160349e-02 -2.074079e-02 -7.509198e-02 -1.958607e-02 8.032808e-02 < Total dipole moment: 8 -3.683802e-02 -2.817394e-02 -1.262563e-02 4.806472e-02 -9.363293e-02 -7.161102e-02 -3.209116e-02 1.221684e-01 < Total dipole moment: 9 3.463129e-03 -3.388996e-02 -1.431358e-02 3.695134e-02 8.802399e-03 -8.613971e-02 -3.638150e-02 9.392095e-02 < Total dipole moment: 10 -4.591243e-02 -3.420779e-02 -8.747666e-03 5.791930e-02 -1.166978e-01 -8.694756e-02 -2.223435e-02 1.472162e-01 < Total dipole moment: 11 -1.795235e-02 -3.006471e-02 -1.316185e-02 3.740866e-02 -4.563034e-02 -7.641688e-02 -3.345410e-02 9.508336e-02 < Total dipole moment: 12 -4.533625e-03 -2.914874e-02 -7.198681e-03 3.036485e-02 -1.152333e-02 -7.408873e-02 -1.829723e-02 7.717976e-02 < Total dipole moment: 13 1.132172e-02 -2.675641e-02 -3.744828e-03 2.929352e-02 2.877694e-02 -6.800803e-02 -9.518406e-03 7.445673e-02 < Total dipole moment: 14 2.083142e-02 -2.664116e-02 -2.044658e-02 3.951914e-02 5.294820e-02 -6.771509e-02 -5.197003e-02 1.004476e-01 < Total dipole moment: 15 -1.981953e-02 -4.412809e-02 -8.461442e-03 4.910904e-02 -5.037623e-02 -1.121624e-01 -2.150684e-02 1.248228e-01 < Total dipole moment: 16 -1.900445e-02 -1.609626e-02 8.079059e-03 2.618262e-02 -4.830449e-02 -4.091261e-02 2.053492e-02 6.654960e-02 < Total dipole moment: 17 -4.638979e-02 -1.651238e-02 -6.972742e-03 4.973218e-02 -1.179111e-01 -4.197028e-02 -1.772295e-02 1.264066e-01 < Total dipole moment: 18 1.236908e-01 1.025532e-03 1.502979e-02 1.246048e-01 3.143908e-01 2.606643e-03 3.820192e-02 3.167140e-01 < Total dipole moment: 19 3.092808e-02 -1.467020e-02 -3.411883e-03 3.440061e-02 7.861135e-02 -3.728794e-02 -8.672143e-03 8.743764e-02 < Total dipole moment: 20 3.625495e-02 -2.365736e-02 -1.138672e-02 4.476327e-02 9.215092e-02 -6.013103e-02 -2.894216e-02 1.137769e-01 < Total dipole moment: 21 -9.704354e-02 -1.527065e-02 -9.053720e-03 9.865399e-02 -2.466601e-01 -3.881412e-02 -2.301227e-02 2.507535e-01 < Total dipole moment: 22 -7.075671e-02 -4.924897e-02 -6.060658e-03 8.642167e-02 -1.798457e-01 -1.251784e-01 -1.540466e-02 2.196620e-01 < Total dipole moment: 23 -6.238512e-03 -2.328939e-02 -2.127763e-02 3.215668e-02 -1.585672e-02 -5.919573e-02 -5.408234e-02 8.173414e-02 < Total dipole moment: 24 -1.328973e-01 -5.962256e-02 -2.492699e-02 1.477765e-01 -3.377914e-01 -1.515455e-01 -6.335809e-02 3.756106e-01 < Total dipole moment: 25 -7.639716e-02 -5.857163e-02 -1.703395e-02 9.776154e-02 -1.941823e-01 -1.488743e-01 -4.329600e-02 2.484851e-01 < Total dipole moment: 26 -7.289459e-02 -4.000452e-02 -3.272390e-02 8.935792e-02 -1.852796e-01 -1.016814e-01 -8.317588e-02 2.271252e-01 < Total dipole moment: 27 -1.274505e-02 -3.245746e-02 -2.583759e-02 4.339935e-02 -3.239470e-02 -8.249864e-02 -6.567261e-02 1.103102e-01 < Total dipole moment: 28 -5.910850e-02 -5.119704e-02 -1.778040e-02 8.019410e-02 -1.502388e-01 -1.301299e-01 -4.519329e-02 2.038331e-01 < Total dipole moment: 29 -5.025308e-02 -5.025138e-02 -1.866547e-02 7.347770e-02 -1.277306e-01 -1.277263e-01 -4.744289e-02 1.867617e-01 < Total dipole moment: 30 -3.028694e-02 -4.276803e-02 -1.992520e-02 5.606618e-02 -7.698174e-02 -1.087055e-01 -5.064481e-02 1.425060e-01 < Total dipole moment: 31 -2.401385e-02 -4.161769e-02 -2.076422e-02 5.234357e-02 -6.103712e-02 -1.057816e-01 -5.277738e-02 1.330441e-01 < Total dipole moment: 32 -3.993484e-02 -4.281451e-02 -3.192689e-03 5.863503e-02 -1.015043e-01 -1.088237e-01 -8.115007e-03 1.490354e-01 < Total dipole moment: 33 -1.434793e-02 -1.507504e-02 -1.602975e-02 2.626924e-02 -3.646880e-02 -3.831695e-02 -4.074357e-02 6.676975e-02 < Total dipole moment: 34 -1.317038e-01 -3.483786e-02 -7.607341e-03 1.364458e-01 -3.347578e-01 -8.854901e-02 -1.933594e-02 3.468106e-01 < Total dipole moment: 35 -7.912866e-02 -4.841927e-03 -1.981134e-02 8.171462e-02 -2.011250e-01 -1.230695e-02 -5.035542e-02 2.076979e-01 < Total dipole moment: 36 -7.233142e-02 -5.797844e-02 -3.665036e-02 9.968241e-02 -1.838482e-01 -1.473665e-01 -9.315594e-02 2.533675e-01 < Total dipole moment: 37 1.053788e-02 -5.811420e-02 -2.174717e-02 6.293844e-02 2.678463e-02 -1.477116e-01 -5.527580e-02 1.599736e-01 < Total dipole moment: 38 1.995566e-02 -4.720295e-02 -1.509170e-02 5.342384e-02 5.072223e-02 -1.199780e-01 -3.835929e-02 1.357899e-01 < Total dipole moment: 39 5.898375e-02 -3.509986e-02 -2.307531e-02 7.241238e-02 1.499218e-01 -8.921497e-02 -5.865160e-02 1.840539e-01 < Total dipole moment: 40 -5.544813e-03 -6.514841e-02 -1.136628e-02 6.636454e-02 -1.409351e-02 -1.655908e-01 -2.889020e-02 1.686819e-01 < Total dipole moment: 41 7.815422e-02 -3.121128e-02 -1.163960e-02 8.495709e-02 1.986482e-01 -7.933119e-02 -2.958493e-02 2.159394e-01 < Total dipole moment: 42 -7.248243e-02 -2.724414e-02 -1.237893e-02 7.841673e-02 -1.842320e-01 -6.924771e-02 -3.146410e-02 1.993155e-01 < Total dipole moment: 43 -2.648987e-02 -5.913068e-02 -2.227006e-02 6.851355e-02 -6.733056e-02 -1.502952e-01 -5.660486e-02 1.741441e-01 < Total dipole moment: 44 -1.286992e-01 -7.177809e-02 -4.387048e-02 1.537537e-01 -3.271207e-01 -1.824417e-01 -1.115077e-01 3.908029e-01 < Total dipole moment: 45 -4.416074e-02 -7.086537e-02 -2.837820e-02 8.818953e-02 -1.122454e-01 -1.801218e-01 -7.213020e-02 2.241555e-01 < Total dipole moment: 46 4.586388e-03 -4.848843e-02 -3.022117e-02 5.731912e-02 1.165744e-02 -1.232453e-01 -7.681456e-02 1.456907e-01 < Total dipole moment: 47 -6.134815e-02 -7.911039e-02 -1.830521e-02 1.017700e-01 -1.559315e-01 -2.010786e-01 -4.652722e-02 2.586736e-01 < Total dipole moment: 48 2.156991e-02 -4.744591e-02 -1.924831e-02 5.555964e-02 5.482526e-02 -1.205955e-01 -4.892433e-02 1.412185e-01 < Total dipole moment: 49 -1.401742e-01 -4.011946e-02 -1.943959e-02 1.470928e-01 -3.562874e-01 -1.019735e-01 -4.941053e-02 3.738726e-01 > Total dipole moment: 0 -1.987965e-02 -3.186564e-02 -1.226733e-02 3.951084e-02 -5.052904e-02 -8.099439e-02 -3.118046e-02 1.004266e-01 > Total dipole moment: 1 -6.008466e-03 -2.765468e-02 -7.763320e-03 2.934539e-02 -1.527200e-02 -7.029119e-02 -1.973239e-02 7.458856e-02 > Total dipole moment: 2 3.277260e-03 -2.395389e-02 -5.380398e-03 2.476849e-02 8.329966e-03 -6.088473e-02 -1.367561e-02 6.295523e-02 > Total dipole moment: 3 3.641591e-02 -1.859811e-02 2.028528e-03 4.094048e-02 9.256002e-02 -4.727169e-02 5.156005e-03 1.040603e-01 > Total dipole moment: 4 3.603791e-02 -2.103804e-02 2.017912e-04 4.172974e-02 9.159924e-02 -5.347339e-02 5.129023e-04 1.060664e-01 > Total dipole moment: 5 1.515668e-02 -2.212330e-02 -2.349115e-03 2.691995e-02 3.852445e-02 -5.623184e-02 -5.970856e-03 6.842371e-02 > Total dipole moment: 6 2.665006e-02 -1.913670e-02 -1.581154e-03 3.284720e-02 6.773770e-02 -4.864065e-02 -4.018894e-03 8.348928e-02 > Total dipole moment: 7 -8.278638e-03 -2.956736e-02 -7.776963e-03 3.167405e-02 -2.104220e-02 -7.515275e-02 -1.976707e-02 8.050743e-02 > Total dipole moment: 8 -3.681229e-02 -2.807699e-02 -1.264915e-02 4.799440e-02 -9.356753e-02 -7.136459e-02 -3.215093e-02 1.219896e-01 > Total dipole moment: 9 3.382952e-03 -3.385013e-02 -1.436335e-02 3.692671e-02 8.598608e-03 -8.603847e-02 -3.650801e-02 9.385835e-02 > Total dipole moment: 10 -4.590035e-02 -3.418833e-02 -8.785700e-03 5.790399e-02 -1.166671e-01 -8.689808e-02 -2.233103e-02 1.471773e-01 > Total dipole moment: 11 -1.792944e-02 -3.002991e-02 -1.322099e-02 3.739057e-02 -4.557209e-02 -7.632844e-02 -3.360442e-02 9.503737e-02 > Total dipole moment: 12 -4.887810e-03 -2.916332e-02 -7.319676e-03 3.046256e-02 -1.242358e-02 -7.412578e-02 -1.860476e-02 7.742812e-02 > Total dipole moment: 13 1.151092e-02 -2.669937e-02 -3.723728e-03 2.931252e-02 2.925784e-02 -6.786305e-02 -9.464773e-03 7.450501e-02 > Total dipole moment: 14 2.068169e-02 -2.664159e-02 -2.050202e-02 3.946947e-02 5.256762e-02 -6.771619e-02 -5.211093e-02 1.003214e-01 > Total dipole moment: 15 -1.984004e-02 -4.405752e-02 -8.531445e-03 4.906606e-02 -5.042836e-02 -1.119831e-01 -2.168478e-02 1.247135e-01 > Total dipole moment: 16 -1.890613e-02 -1.610756e-02 8.008776e-03 2.609666e-02 -4.805459e-02 -4.094134e-02 2.035628e-02 6.633111e-02 > Total dipole moment: 17 -4.626227e-02 -1.651352e-02 -7.014666e-03 4.961955e-02 -1.175870e-01 -4.197319e-02 -1.782951e-02 1.261203e-01 > Total dipole moment: 18 1.233195e-01 1.012961e-03 1.497296e-02 1.242293e-01 3.134470e-01 2.574691e-03 3.805748e-02 3.157594e-01 > Total dipole moment: 19 3.065498e-02 -1.463546e-02 -3.405405e-03 3.413973e-02 7.791721e-02 -3.719963e-02 -8.655678e-03 8.677457e-02 > Total dipole moment: 20 3.606022e-02 -2.360867e-02 -1.141434e-02 4.458695e-02 9.165596e-02 -6.000727e-02 -2.901237e-02 1.133287e-01 > Total dipole moment: 21 -9.675861e-02 -1.525885e-02 -9.099993e-03 9.837617e-02 -2.459359e-01 -3.878414e-02 -2.312988e-02 2.500473e-01 > Total dipole moment: 22 -7.057351e-02 -4.917659e-02 -6.097030e-03 8.623300e-02 -1.793800e-01 -1.249944e-01 -1.549711e-02 2.191825e-01 > Total dipole moment: 23 -6.115715e-03 -2.329232e-02 -2.133853e-02 3.217557e-02 -1.554460e-02 -5.920320e-02 -5.423715e-02 8.178216e-02 > Total dipole moment: 24 -1.326007e-01 -5.954633e-02 -2.496678e-02 1.474858e-01 -3.370375e-01 -1.513517e-01 -6.345923e-02 3.748716e-01 > Total dipole moment: 25 -7.616163e-02 -5.852011e-02 -1.710962e-02 9.755991e-02 -1.935836e-01 -1.487433e-01 -4.348831e-02 2.479726e-01 > Total dipole moment: 26 -7.265107e-02 -3.998124e-02 -3.279382e-02 8.917462e-02 -1.846606e-01 -1.016222e-01 -8.335359e-02 2.266593e-01 > Total dipole moment: 27 -1.258177e-02 -3.247970e-02 -2.593226e-02 4.342481e-02 -3.197969e-02 -8.255518e-02 -6.591325e-02 1.103749e-01 > Total dipole moment: 28 -5.895394e-02 -5.113011e-02 -1.784668e-02 8.005223e-02 -1.498460e-01 -1.299598e-01 -4.536174e-02 2.034725e-01 > Total dipole moment: 29 -5.013057e-02 -5.023235e-02 -1.873141e-02 7.339774e-02 -1.274192e-01 -1.276779e-01 -4.761050e-02 1.865585e-01 > Total dipole moment: 30 -3.013188e-02 -4.273372e-02 -2.000577e-02 5.598510e-02 -7.658761e-02 -1.086183e-01 -5.084960e-02 1.423000e-01 > Total dipole moment: 31 -2.390508e-02 -4.163118e-02 -2.084152e-02 5.233524e-02 -6.076068e-02 -1.058159e-01 -5.297388e-02 1.330229e-01 > Total dipole moment: 32 -3.988709e-02 -4.274396e-02 -3.220015e-03 5.855250e-02 -1.013829e-01 -1.086443e-01 -8.184465e-03 1.488256e-01 > Total dipole moment: 33 -1.455454e-02 -1.513710e-02 -1.604816e-02 2.642934e-02 -3.699395e-02 -3.847467e-02 -4.079037e-02 6.717669e-02 > Total dipole moment: 34 -1.309354e-01 -3.474895e-02 -7.674932e-03 1.356852e-01 -3.328048e-01 -8.832304e-02 -1.950773e-02 3.448776e-01 > Total dipole moment: 35 -7.873569e-02 -4.890410e-03 -1.987297e-02 8.135207e-02 -2.001262e-01 -1.243018e-02 -5.051206e-02 2.067764e-01 > Total dipole moment: 36 -7.225714e-02 -5.790131e-02 -3.669906e-02 9.960159e-02 -1.836594e-01 -1.471705e-01 -9.327971e-02 2.531620e-01 > Total dipole moment: 37 1.050274e-02 -5.806951e-02 -2.185810e-02 6.292974e-02 2.669531e-02 -1.475980e-01 -5.555775e-02 1.599515e-01 > Total dipole moment: 38 1.982251e-02 -4.715282e-02 -1.515615e-02 5.334819e-02 5.038380e-02 -1.198505e-01 -3.852311e-02 1.355976e-01 > Total dipole moment: 39 5.877585e-02 -3.506730e-02 -2.316647e-02 7.225650e-02 1.493933e-01 -8.913221e-02 -5.888332e-02 1.836577e-01 > Total dipole moment: 40 -5.689073e-03 -6.509416e-02 -1.143471e-02 6.633527e-02 -1.446018e-02 -1.654529e-01 -2.906413e-02 1.686075e-01 > Total dipole moment: 41 7.788111e-02 -3.116525e-02 -1.167491e-02 8.469383e-02 1.979541e-01 -7.921417e-02 -2.967468e-02 2.152703e-01 > Total dipole moment: 42 -7.234214e-02 -2.722601e-02 -1.244105e-02 7.829062e-02 -1.838754e-01 -6.920162e-02 -3.162200e-02 1.989949e-01 > Total dipole moment: 43 -2.641307e-02 -5.909009e-02 -2.235851e-02 6.847768e-02 -6.713535e-02 -1.501921e-01 -5.682968e-02 1.740529e-01 > Total dipole moment: 44 -1.283888e-01 -7.170814e-02 -4.394582e-02 1.534828e-01 -3.263318e-01 -1.822639e-01 -1.116992e-01 3.901144e-01 > Total dipole moment: 45 -4.396060e-02 -7.082587e-02 -2.850986e-02 8.810023e-02 -1.117367e-01 -1.800214e-01 -7.246486e-02 2.239285e-01 > Total dipole moment: 46 4.617356e-03 -4.846331e-02 -3.033816e-02 5.736215e-02 1.173615e-02 -1.231815e-01 -7.711192e-02 1.458001e-01 > Total dipole moment: 47 -6.125345e-02 -7.906278e-02 -1.839868e-02 1.016928e-01 -1.556908e-01 -2.009576e-01 -4.676478e-02 2.584773e-01 > Total dipole moment: 48 2.147030e-02 -4.740173e-02 -1.931210e-02 5.550545e-02 5.457206e-02 -1.204832e-01 -4.908647e-02 1.410808e-01 > Total dipole moment: 49 -1.396714e-01 -4.011300e-02 -1.952825e-02 1.466237e-01 -3.550095e-01 -1.019571e-01 -4.963586e-02 3.726804e-01 < Electronic dipole moment: 0 7.756505e-03 -2.058176e-02 1.923702e-03 2.207879e-02 1.971507e-02 -5.231362e-02 4.889564e-03 5.611869e-02 < Electronic dipole moment: 1 2.168928e-02 -1.636474e-02 6.435241e-03 2.792206e-02 5.512866e-02 -4.159502e-02 1.635675e-02 7.097082e-02 < Electronic dipole moment: 2 3.103086e-02 -1.266585e-02 8.818722e-03 3.465700e-02 7.887259e-02 -3.219339e-02 2.241496e-02 8.808933e-02 < Electronic dipole moment: 3 6.419239e-02 -7.279822e-03 1.624111e-02 6.661405e-02 1.631608e-01 -1.850347e-02 4.128079e-02 1.693161e-01 < Electronic dipole moment: 4 6.428272e-02 -9.684366e-03 1.448468e-02 6.660226e-02 1.633904e-01 -2.461521e-02 3.681639e-02 1.692861e-01 < Electronic dipole moment: 5 4.240101e-02 -1.087911e-02 1.175802e-02 4.532606e-02 1.077726e-01 -2.765195e-02 2.988590e-02 1.152074e-01 < Electronic dipole moment: 6 5.442232e-02 -7.831951e-03 1.261968e-02 5.641263e-02 1.383278e-01 -1.990684e-02 3.207603e-02 1.433866e-01 < Electronic dipole moment: 7 1.951313e-02 -1.823548e-02 6.430480e-03 2.747083e-02 4.959745e-02 -4.634998e-02 1.634465e-02 6.982389e-02 < Electronic dipole moment: 8 -9.164835e-03 -1.686597e-02 1.510601e-03 1.925453e-02 -2.329469e-02 -4.286902e-02 3.839565e-03 4.894014e-02 < Electronic dipole moment: 9 3.113632e-02 -2.258199e-02 -1.773484e-04 3.846359e-02 7.914064e-02 -5.739770e-02 -4.507747e-04 9.776472e-02 < Electronic dipole moment: 10 -1.823924e-02 -2.289982e-02 5.388565e-03 2.976757e-02 -4.635953e-02 -5.820555e-02 1.369637e-02 7.566164e-02 < Electronic dipole moment: 11 9.720834e-03 -1.875674e-02 9.743791e-04 2.114850e-02 2.470790e-02 -4.767488e-02 2.476625e-03 5.375415e-02 < Electronic dipole moment: 12 2.313956e-02 -1.784077e-02 6.937550e-03 3.003102e-02 5.881491e-02 -4.534672e-02 1.763350e-02 7.633125e-02 < Electronic dipole moment: 13 3.899490e-02 -1.544844e-02 1.039140e-02 4.321155e-02 9.911518e-02 -3.926603e-02 2.641232e-02 1.098328e-01 < Electronic dipole moment: 14 4.850461e-02 -1.533319e-02 -6.310346e-03 5.126036e-02 1.232864e-01 -3.897309e-02 -1.603930e-02 1.302909e-01 < Electronic dipole moment: 15 7.853657e-03 -3.282011e-02 5.674790e-03 3.422051e-02 1.996201e-02 -8.342043e-02 1.442388e-02 8.697987e-02 < Electronic dipole moment: 16 8.668741e-03 -4.788286e-03 2.221529e-02 2.432270e-02 2.203375e-02 -1.217061e-02 5.646565e-02 6.182216e-02 < Electronic dipole moment: 17 -1.871660e-02 -5.204405e-03 7.163490e-03 2.070537e-02 -4.757286e-02 -1.322828e-02 1.820778e-02 5.262782e-02 < Electronic dipole moment: 18 1.513640e-01 1.233350e-02 2.916602e-02 1.546410e-01 3.847290e-01 3.134865e-02 7.413264e-02 3.930583e-01 < Electronic dipole moment: 19 5.860127e-02 -3.362231e-03 1.072435e-02 5.966929e-02 1.489496e-01 -8.545942e-03 2.725858e-02 1.516642e-01 < Electronic dipole moment: 20 6.392814e-02 -1.234939e-02 2.749510e-03 6.516805e-02 1.624892e-01 -3.138903e-02 6.988559e-03 1.656407e-01 < Electronic dipole moment: 21 -6.937035e-02 -3.962674e-03 5.082511e-03 6.966908e-02 -1.763219e-01 -1.007211e-02 1.291846e-02 1.770812e-01 < Electronic dipole moment: 22 -4.308353e-02 -3.794100e-02 8.075574e-03 5.797348e-02 -1.095074e-01 -9.643643e-02 2.052606e-02 1.473539e-01 < Electronic dipole moment: 23 2.143468e-02 -1.198142e-02 -7.141394e-03 2.557341e-02 5.448152e-02 -3.045373e-02 -1.815162e-02 6.500113e-02 < Electronic dipole moment: 24 -1.052242e-01 -4.831459e-02 -1.079076e-02 1.162878e-01 -2.674532e-01 -1.228035e-01 -2.742737e-02 2.955743e-01 < Electronic dipole moment: 25 -4.872398e-02 -4.726366e-02 -2.897721e-03 6.794318e-02 -1.238440e-01 -1.201323e-01 -7.365273e-03 1.726944e-01 < Electronic dipole moment: 26 -4.522141e-02 -2.869655e-02 -1.858767e-02 5.669188e-02 -1.149414e-01 -7.293938e-02 -4.724516e-02 1.440964e-01 < Electronic dipole moment: 27 1.492813e-02 -2.114948e-02 -1.170135e-02 2.840901e-02 3.794354e-02 -5.375664e-02 -2.974188e-02 7.220851e-02 < Electronic dipole moment: 28 -3.143531e-02 -3.988907e-02 -3.644171e-03 5.091754e-02 -7.990061e-02 -1.013879e-01 -9.262562e-03 1.294195e-01 < Electronic dipole moment: 29 -2.257989e-02 -3.894341e-02 -4.529236e-03 4.524328e-02 -5.739238e-02 -9.898429e-02 -1.151217e-02 1.149970e-01 < Electronic dipole moment: 30 -2.613753e-03 -3.146006e-02 -5.788967e-03 3.209484e-02 -6.643499e-03 -7.996350e-02 -1.471409e-02 8.157697e-02 < Electronic dipole moment: 31 3.659342e-03 -3.030972e-02 -6.627984e-03 3.124100e-02 9.301121e-03 -7.703964e-02 -1.684666e-02 7.940672e-02 < Electronic dipole moment: 32 -1.226165e-02 -3.150654e-02 1.094354e-02 3.553549e-02 -3.116601e-02 -8.008166e-02 2.781572e-02 9.032224e-02 < Electronic dipole moment: 33 1.332526e-02 -3.767073e-03 -1.893517e-03 1.397637e-02 3.386944e-02 -9.574946e-03 -4.812841e-03 3.552439e-02 < Electronic dipole moment: 34 -1.040307e-01 -2.352988e-02 6.528891e-03 1.068581e-01 -2.644196e-01 -5.980701e-02 1.659479e-02 2.716063e-01 < Electronic dipole moment: 35 -5.145548e-02 6.466044e-03 -5.675111e-03 5.216975e-02 -1.307868e-01 1.643505e-02 -1.442470e-02 1.326023e-01 < Electronic dipole moment: 36 -4.465823e-02 -4.667047e-02 -2.251413e-02 6.840597e-02 -1.135099e-01 -1.186245e-01 -5.722521e-02 1.738707e-01 < Electronic dipole moment: 37 3.821107e-02 -4.680623e-02 -7.610935e-03 6.090021e-02 9.712287e-02 -1.189696e-01 -1.934507e-02 1.547929e-01 < Electronic dipole moment: 38 4.762884e-02 -3.589498e-02 -9.554719e-04 5.964788e-02 1.210605e-01 -9.123595e-02 -2.428568e-03 1.516098e-01 < Electronic dipole moment: 39 8.665694e-02 -2.379189e-02 -8.939077e-03 9.030717e-02 2.202600e-01 -6.047296e-02 -2.272087e-02 2.295380e-01 < Electronic dipole moment: 40 2.212838e-02 -5.384044e-02 2.769954e-03 5.827633e-02 5.624473e-02 -1.368488e-01 7.040521e-03 1.481237e-01 < Electronic dipole moment: 41 1.058274e-01 -1.990331e-02 2.496628e-03 1.077117e-01 2.689865e-01 -5.058918e-02 6.345798e-03 2.737759e-01 < Electronic dipole moment: 42 -4.480924e-02 -1.593617e-02 1.757307e-03 4.759115e-02 -1.138938e-01 -4.050570e-02 4.466629e-03 1.209647e-01 < Electronic dipole moment: 43 1.183313e-03 -4.782271e-02 -8.133830e-03 4.852393e-02 3.007682e-03 -1.215532e-01 -2.067414e-02 1.233355e-01 < Electronic dipole moment: 44 -1.010260e-01 -6.047012e-02 -2.973425e-02 1.214373e-01 -2.567825e-01 -1.536997e-01 -7.557693e-02 3.086628e-01 < Electronic dipole moment: 45 -1.648756e-02 -5.955740e-02 -1.424196e-02 6.341732e-02 -4.190720e-02 -1.513798e-01 -3.619947e-02 1.611908e-01 < Electronic dipole moment: 46 3.225958e-02 -3.718045e-02 -1.608494e-02 5.178602e-02 8.199568e-02 -9.450331e-02 -4.088384e-02 1.316270e-01 < Electronic dipole moment: 47 -3.367496e-02 -6.780242e-02 -4.168981e-03 7.581920e-02 -8.559324e-02 -1.723366e-01 -1.059649e-02 1.927132e-01 < Electronic dipole moment: 48 4.924310e-02 -3.613794e-02 -5.112078e-03 6.129410e-02 1.251635e-01 -9.185350e-02 -1.299361e-02 1.557941e-01 < Electronic dipole moment: 49 -1.125010e-01 -2.881149e-02 -5.303361e-03 1.162528e-01 -2.859492e-01 -7.323151e-02 -1.347980e-02 2.954852e-01 > Electronic dipole moment: 0 7.648291e-03 -2.056944e-02 1.854090e-03 2.202353e-02 1.944002e-02 -5.228230e-02 4.712628e-03 5.597823e-02 > Electronic dipole moment: 1 2.151948e-02 -1.635848e-02 6.358104e-03 2.776892e-02 5.469706e-02 -4.157911e-02 1.616069e-02 7.058157e-02 > Electronic dipole moment: 2 3.080520e-02 -1.265769e-02 8.741026e-03 3.443230e-02 7.829903e-02 -3.217264e-02 2.221748e-02 8.751819e-02 > Electronic dipole moment: 3 6.394385e-02 -7.301908e-03 1.614995e-02 6.635476e-02 1.625291e-01 -1.855960e-02 4.104909e-02 1.686570e-01 > Electronic dipole moment: 4 6.356585e-02 -9.741844e-03 1.432321e-02 6.588380e-02 1.615683e-01 -2.476130e-02 3.640599e-02 1.674600e-01 > Electronic dipole moment: 5 4.268462e-02 -1.082710e-02 1.177231e-02 4.558279e-02 1.084935e-01 -2.751976e-02 2.992223e-02 1.158599e-01 > Electronic dipole moment: 6 5.417800e-02 -7.840498e-03 1.254027e-02 5.616037e-02 1.377068e-01 -1.992856e-02 3.187419e-02 1.427455e-01 > Electronic dipole moment: 7 1.924930e-02 -1.827116e-02 6.344461e-03 2.728778e-02 4.892686e-02 -4.644066e-02 1.612601e-02 6.935864e-02 > Electronic dipole moment: 8 -9.284348e-03 -1.678079e-02 1.472278e-03 1.923438e-02 -2.359846e-02 -4.265251e-02 3.742158e-03 4.888893e-02 > Electronic dipole moment: 9 3.091089e-02 -2.255393e-02 -2.419277e-04 3.826515e-02 7.856767e-02 -5.732639e-02 -6.149191e-04 9.726033e-02 > Electronic dipole moment: 10 -1.837241e-02 -2.289213e-02 5.335724e-03 2.983396e-02 -4.669802e-02 -5.818600e-02 1.356206e-02 7.583037e-02 > Electronic dipole moment: 11 9.598507e-03 -1.873371e-02 9.004319e-04 2.106879e-02 2.439698e-02 -4.761635e-02 2.288670e-03 5.355154e-02 > Electronic dipole moment: 12 2.264013e-02 -1.786712e-02 6.801748e-03 2.963230e-02 5.754549e-02 -4.541369e-02 1.728832e-02 7.531781e-02 > Electronic dipole moment: 13 3.903886e-02 -1.540317e-02 1.039770e-02 4.323659e-02 9.922691e-02 -3.915097e-02 2.642831e-02 1.098965e-01 > Electronic dipole moment: 14 4.820963e-02 -1.534539e-02 -6.380591e-03 5.099374e-02 1.225367e-01 -3.900411e-02 -1.621785e-02 1.296132e-01 > Electronic dipole moment: 15 7.687905e-03 -3.276132e-02 5.589978e-03 3.411240e-02 1.954071e-02 -8.327100e-02 1.420831e-02 8.670510e-02 > Electronic dipole moment: 16 8.621815e-03 -4.811359e-03 2.213020e-02 2.423284e-02 2.191447e-02 -1.222926e-02 5.624937e-02 6.159375e-02 > Electronic dipole moment: 17 -1.873433e-02 -5.217319e-03 7.106758e-03 2.070511e-02 -4.761792e-02 -1.326110e-02 1.806358e-02 5.262715e-02 > Electronic dipole moment: 18 1.508474e-01 1.230916e-02 2.909438e-02 1.541199e-01 3.834160e-01 3.128677e-02 7.395056e-02 3.917338e-01 > Electronic dipole moment: 19 5.818293e-02 -3.339259e-03 1.071602e-02 5.925569e-02 1.478863e-01 -8.487550e-03 2.723741e-02 1.506130e-01 > Electronic dipole moment: 20 6.358817e-02 -1.231247e-02 2.707081e-03 6.482577e-02 1.616250e-01 -3.129518e-02 6.880715e-03 1.647707e-01 > Electronic dipole moment: 21 -6.923067e-02 -3.962650e-03 5.021431e-03 6.952556e-02 -1.759668e-01 -1.007205e-02 1.276321e-02 1.767164e-01 > Electronic dipole moment: 22 -4.304557e-02 -3.788039e-02 8.024393e-03 5.789849e-02 -1.094109e-01 -9.628236e-02 2.039598e-02 1.471633e-01 > Electronic dipole moment: 23 2.141223e-02 -1.199612e-02 -7.217110e-03 2.558275e-02 5.442446e-02 -3.049111e-02 -1.834407e-02 6.502488e-02 > Electronic dipole moment: 24 -1.050728e-01 -4.825013e-02 -1.084535e-02 1.161292e-01 -2.670685e-01 -1.226396e-01 -2.756614e-02 2.951710e-01 > Electronic dipole moment: 25 -4.863369e-02 -4.722391e-02 -2.988192e-03 6.785471e-02 -1.236145e-01 -1.200312e-01 -7.595227e-03 1.724695e-01 > Electronic dipole moment: 26 -4.512313e-02 -2.868504e-02 -1.867240e-02 5.663556e-02 -1.146916e-01 -7.291011e-02 -4.746051e-02 1.439533e-01 > Electronic dipole moment: 27 1.494617e-02 -2.118350e-02 -1.181084e-02 2.848902e-02 3.798938e-02 -5.384309e-02 -3.002017e-02 7.241189e-02 > Electronic dipole moment: 28 -3.142600e-02 -3.983391e-02 -3.725254e-03 5.087447e-02 -7.987694e-02 -1.012477e-01 -9.468653e-03 1.293100e-01 > Electronic dipole moment: 29 -2.260262e-02 -3.893615e-02 -4.609984e-03 4.525654e-02 -5.745015e-02 -9.896585e-02 -1.171741e-02 1.150307e-01 > Electronic dipole moment: 30 -2.603934e-03 -3.143752e-02 -5.884345e-03 3.208931e-02 -6.618542e-03 -7.990623e-02 -1.495652e-02 8.156291e-02 > Electronic dipole moment: 31 3.622858e-03 -3.033498e-02 -6.720100e-03 3.128092e-02 9.208388e-03 -7.710384e-02 -1.708079e-02 7.950818e-02 > Electronic dipole moment: 32 -1.235915e-02 -3.144776e-02 1.090141e-02 3.550424e-02 -3.141382e-02 -7.993226e-02 2.770862e-02 9.024279e-02 > Electronic dipole moment: 33 1.297340e-02 -3.840898e-03 -1.926739e-03 1.366653e-02 3.297511e-02 -9.762591e-03 -4.897283e-03 3.473686e-02 > Electronic dipole moment: 34 -1.034075e-01 -2.345275e-02 6.446492e-03 1.062295e-01 -2.628357e-01 -5.961096e-02 1.638535e-02 2.700084e-01 > Electronic dipole moment: 35 -5.120775e-02 6.405791e-03 -5.751545e-03 5.192637e-02 -1.301571e-01 1.628190e-02 -1.461897e-02 1.319837e-01 > Electronic dipole moment: 36 -4.472920e-02 -4.660511e-02 -2.257763e-02 6.842870e-02 -1.136903e-01 -1.184584e-01 -5.738663e-02 1.739284e-01 > Electronic dipole moment: 37 3.803069e-02 -4.677331e-02 -7.736674e-03 6.077772e-02 9.666438e-02 -1.188859e-01 -1.966467e-02 1.544816e-01 > Electronic dipole moment: 38 4.735045e-02 -3.585662e-02 -1.034731e-03 5.940398e-02 1.203529e-01 -9.113846e-02 -2.630025e-03 1.509899e-01 > Electronic dipole moment: 39 8.630379e-02 -2.377110e-02 -9.045051e-03 8.997345e-02 2.193624e-01 -6.042013e-02 -2.299023e-02 2.286898e-01 > Electronic dipole moment: 40 2.183887e-02 -5.379796e-02 2.686718e-03 5.812379e-02 5.550888e-02 -1.367408e-01 6.828956e-03 1.477360e-01 > Electronic dipole moment: 41 1.054091e-01 -1.986904e-02 2.446510e-03 1.072932e-01 2.679232e-01 -5.050208e-02 6.218408e-03 2.727122e-01 > Electronic dipole moment: 42 -4.481420e-02 -1.592981e-02 1.680375e-03 4.759091e-02 -1.139064e-01 -4.048954e-02 4.271087e-03 1.209641e-01 > Electronic dipole moment: 43 1.114870e-03 -4.779389e-02 -8.237086e-03 4.851132e-02 2.833716e-03 -1.214800e-01 -2.093659e-02 1.233035e-01 > Electronic dipole moment: 44 -1.008608e-01 -6.041194e-02 -2.982440e-02 1.212930e-01 -2.563627e-01 -1.535519e-01 -7.580608e-02 3.082962e-01 > Electronic dipole moment: 45 -1.643266e-02 -5.952967e-02 -1.438844e-02 6.341010e-02 -4.176767e-02 -1.513094e-01 -3.657177e-02 1.611724e-01 > Electronic dipole moment: 46 3.214530e-02 -3.716711e-02 -1.621674e-02 5.174647e-02 8.170522e-02 -9.446940e-02 -4.121884e-02 1.315264e-01 > Electronic dipole moment: 47 -3.372551e-02 -6.776658e-02 -4.277253e-03 7.581566e-02 -8.572171e-02 -1.722455e-01 -1.087170e-02 1.927042e-01 > Electronic dipole moment: 48 4.899824e-02 -3.610553e-02 -5.190676e-03 6.108502e-02 1.245411e-01 -9.177113e-02 -1.319339e-02 1.552627e-01 > Electronic dipole moment: 49 -1.121435e-01 -2.881680e-02 -5.406824e-03 1.159129e-01 -2.850404e-01 -7.324502e-02 -1.374278e-02 2.946213e-01 < Transition dipole moment: 0 -> 1 -2.365142e-01 -2.255295e-01 -4.338831e-02 3.296742e-01 -6.011592e-01 -5.732389e-01 -1.102821e-01 8.379483e-01 < Transition dipole moment: 0 -> 2 -4.854760e-02 -3.173501e-02 -5.181656e-02 7.777491e-02 -1.233957e-01 -8.066236e-02 -1.317046e-01 1.976841e-01 < Transition dipole moment: 0 -> 3 2.734489e-01 2.689363e-01 7.450899e-01 8.380096e-01 6.950380e-01 6.835681e-01 1.893830e+00 2.130008e+00 < Transition dipole moment: 0 -> 4 3.948339e-01 5.775132e-01 -5.642285e-01 8.987598e-01 1.003568e+00 1.467892e+00 -1.434126e+00 2.284420e+00 < Transition dipole moment: 0 -> 5 4.889851e-01 4.178396e-01 9.697336e-02 6.504615e-01 1.242876e+00 1.062042e+00 2.464817e-01 1.653309e+00 < Transition dipole moment: 0 -> 6 3.340559e-01 3.735557e-01 -2.522489e-01 5.610407e-01 8.490855e-01 9.494841e-01 -6.411528e-01 1.426024e+00 < Transition dipole moment: 0 -> 7 6.749275e-02 -3.969261e-01 -6.904546e-01 7.992704e-01 1.715495e-01 -1.008886e+00 -1.754961e+00 2.031543e+00 < Transition dipole moment: 0 -> 8 -1.597689e-01 2.036015e-02 -1.085439e+00 1.097323e+00 -4.060921e-01 5.175035e-02 -2.758911e+00 2.789118e+00 < Transition dipole moment: 0 -> 9 1.402589e+00 -5.981383e-01 -9.648707e-02 1.527853e+00 3.565026e+00 -1.520316e+00 -2.452457e-01 3.883415e+00 < Transition dipole moment: 0 -> 10 5.684813e-02 -5.602372e-03 -9.067243e-02 1.071662e-01 1.444936e-01 -1.423981e-02 -2.304664e-01 2.723893e-01 < Transition dipole moment: 0 -> 11 -1.214954e-01 1.680821e-01 -5.932127e-01 6.284218e-01 -3.088105e-01 4.272221e-01 -1.507797e+00 1.597289e+00 < Transition dipole moment: 0 -> 12 1.790148e-01 1.046971e+00 -4.681290e-03 1.062176e+00 4.550104e-01 2.661136e+00 -1.189866e-02 2.699782e+00 < Transition dipole moment: 0 -> 13 -1.140389e-01 -7.267573e-01 3.494434e-02 7.364795e-01 -2.898580e-01 -1.847233e+00 8.881968e-02 1.871945e+00 < Transition dipole moment: 0 -> 14 5.847274e-03 -2.199368e-02 7.289465e-04 2.276936e-02 1.486229e-02 -5.590236e-02 1.852798e-03 5.787395e-02 < Transition dipole moment: 0 -> 15 -4.703766e-03 -2.027703e-02 1.905581e-02 2.822069e-02 -1.195578e-02 -5.153907e-02 4.843506e-02 7.172985e-02 < Transition dipole moment: 0 -> 16 -3.136346e-03 2.592363e-02 3.133911e-03 2.630005e-02 -7.971799e-03 6.589131e-02 7.965608e-03 6.684807e-02 < Transition dipole moment: 0 -> 17 5.714776e-03 -3.897821e-02 1.925711e-02 4.384969e-02 1.452551e-02 -9.907274e-02 4.894671e-02 1.114548e-01 < Transition dipole moment: 0 -> 18 1.209606e-02 4.428754e-02 5.354545e-01 5.374191e-01 3.074513e-02 1.125677e-01 1.360990e+00 1.365983e+00 < Transition dipole moment: 0 -> 19 1.830283e-01 3.811787e-01 -6.835621e-02 4.283330e-01 4.652116e-01 9.688599e-01 -1.737442e-01 1.088714e+00 < Transition dipole moment: 0 -> 20 -4.303971e-01 3.588651e-01 3.919400e-02 5.617491e-01 -1.093960e+00 9.121444e-01 9.962122e-02 1.427824e+00 < Transition dipole moment: 0 -> 21 1.152535e-02 -1.001048e-02 -3.860169e-03 1.574625e-02 2.929453e-02 -2.544412e-02 -9.811573e-03 4.002299e-02 < Transition dipole moment: 0 -> 22 -7.585470e-03 4.048028e-03 5.545132e-03 1.023105e-02 -1.928035e-02 1.028906e-02 1.409432e-02 2.600474e-02 < Transition dipole moment: 0 -> 23 -1.116285e-02 8.645036e-03 9.173401e-05 1.411929e-02 -2.837315e-02 2.197349e-02 2.331646e-04 3.588766e-02 < Transition dipole moment: 0 -> 24 -5.009801e-03 -3.970406e-04 8.012282e-03 9.457928e-03 -1.273365e-02 -1.009177e-03 2.036519e-02 2.403966e-02 < Transition dipole moment: 0 -> 25 -2.626744e-03 1.488610e-02 -1.732595e-02 2.299314e-02 -6.676518e-03 3.783670e-02 -4.403819e-02 5.844274e-02 < Transition dipole moment: 0 -> 26 -1.127249e-03 -1.846622e-03 1.093940e-02 1.115128e-02 -2.865182e-03 -4.693646e-03 2.780518e-02 2.834374e-02 < Transition dipole moment: 0 -> 27 5.970581e-03 7.993532e-03 -4.440248e-03 1.092063e-02 1.517571e-02 2.031754e-02 -1.128599e-02 2.775748e-02 < Transition dipole moment: 0 -> 28 2.808636e-01 -2.425193e-01 -3.627442e-02 3.728482e-01 7.138841e-01 -6.164228e-01 -9.220039e-02 9.476859e-01 < Transition dipole moment: 0 -> 29 1.951803e-02 -1.269985e-02 3.572818e-02 4.264672e-02 4.960990e-02 -3.227981e-02 9.081200e-02 1.083972e-01 < Transition dipole moment: 0 -> 30 -1.406186e-03 1.684071e-02 -4.273910e-01 4.277249e-01 -3.574168e-03 4.280482e-02 -1.086320e+00 1.087169e+00 < Transition dipole moment: 0 -> 31 -1.729710e-01 -2.441105e-01 -2.896929e-02 3.005796e-01 -4.396485e-01 -6.204671e-01 -7.363262e-02 7.639974e-01 < Transition dipole moment: 0 -> 32 -5.046722e-03 3.107298e-02 8.304069e-02 8.880741e-02 -1.282749e-02 7.897965e-02 2.110684e-01 2.257260e-01 < Transition dipole moment: 0 -> 33 -1.296784e-02 -4.577847e-02 2.493785e-01 2.538769e-01 -3.296096e-02 -1.163573e-01 6.338572e-01 6.452909e-01 < Transition dipole moment: 0 -> 34 1.003259e-02 2.482521e-02 4.987063e-01 4.994246e-01 2.550030e-02 6.309941e-02 1.267585e+00 1.269411e+00 < Transition dipole moment: 0 -> 35 3.172793e-02 5.963482e-01 -8.347469e-03 5.972499e-01 8.064437e-02 1.515766e+00 -2.121716e-02 1.518058e+00 < Transition dipole moment: 0 -> 36 3.818440e-03 -1.520771e-03 -3.655893e-03 5.500799e-03 9.705509e-03 -3.865415e-03 -9.292356e-03 1.398164e-02 < Transition dipole moment: 0 -> 37 6.750743e-03 1.213542e-03 -1.531028e-03 7.027749e-03 1.715868e-02 3.084517e-03 -3.891487e-03 1.786276e-02 < Transition dipole moment: 0 -> 38 -1.337268e-03 5.243780e-03 3.600077e-03 6.499697e-03 -3.398998e-03 1.332836e-02 9.150486e-03 1.652059e-02 < Transition dipole moment: 0 -> 39 -5.557505e-03 5.135041e-03 1.094717e-01 1.097329e-01 -1.412577e-02 1.305197e-02 2.782494e-01 2.789133e-01 < Transition dipole moment: 0 -> 40 1.719999e-02 -9.193607e-02 2.769257e-03 9.357217e-02 4.371803e-02 -2.336782e-01 7.038751e-03 2.378368e-01 < Transition dipole moment: 0 -> 41 -1.132600e-01 2.064838e-03 -4.769893e-04 1.132798e-01 -2.878782e-01 5.248295e-03 -1.212386e-03 2.879286e-01 < Transition dipole moment: 0 -> 42 6.425199e-01 -1.430232e-02 -2.198441e-03 6.426828e-01 1.633123e+00 -3.635289e-02 -5.587880e-03 1.633537e+00 < Transition dipole moment: 0 -> 43 4.552570e-01 7.383560e-03 4.592370e-03 4.553400e-01 1.157148e+00 1.876714e-02 1.167264e-02 1.157359e+00 < Transition dipole moment: 0 -> 44 -1.891244e-02 2.687974e-03 1.152148e-01 1.167877e-01 -4.807065e-02 6.832149e-03 2.928470e-01 2.968448e-01 < Transition dipole moment: 0 -> 45 -6.038713e-02 1.177222e-01 -5.399871e-03 1.324171e-01 -1.534888e-01 2.992201e-01 -1.372511e-02 3.365707e-01 < Transition dipole moment: 0 -> 46 4.063389e-03 3.923527e-04 -9.607428e-04 4.193816e-03 1.032811e-02 9.972613e-04 -2.441965e-03 1.065962e-02 < Transition dipole moment: 0 -> 47 -1.189803e-02 -2.660615e-04 1.779447e-04 1.190234e-02 -3.024179e-02 -6.762610e-04 4.522905e-04 3.025274e-02 < Transition dipole moment: 0 -> 48 7.676692e-01 -3.526626e-03 2.423337e-03 7.676811e-01 1.951221e+00 -8.963790e-03 6.159509e-03 1.951251e+00 < Transition dipole moment: 0 -> 49 7.197465e-03 6.055348e-03 2.365784e-03 9.698849e-03 1.829414e-02 1.539116e-02 6.013224e-03 2.465202e-02 > Transition dipole moment: 0 -> 1 -2.361665e-01 -2.256058e-01 -4.310048e-02 3.294393e-01 -6.002755e-01 -5.734329e-01 -1.095505e-01 8.373514e-01 > Transition dipole moment: 0 -> 2 -4.855428e-02 -3.164241e-02 -5.224942e-02 7.803052e-02 -1.234127e-01 -8.042701e-02 -1.328048e-01 1.983338e-01 > Transition dipole moment: 0 -> 3 2.742833e-01 2.689638e-01 7.444240e-01 8.376992e-01 6.971588e-01 6.836380e-01 1.892137e+00 2.129219e+00 > Transition dipole moment: 0 -> 4 4.004112e-01 5.801607e-01 -5.632241e-01 9.022953e-01 1.017744e+00 1.474622e+00 -1.431573e+00 2.293406e+00 > Transition dipole moment: 0 -> 5 4.863718e-01 4.115999e-01 1.025056e-01 6.453522e-01 1.236234e+00 1.046183e+00 2.605434e-01 1.640322e+00 > Transition dipole moment: 0 -> 6 3.356925e-01 3.720522e-01 -2.561854e-01 5.627995e-01 8.532453e-01 9.456626e-01 -6.511583e-01 1.430494e+00 > Transition dipole moment: 0 -> 7 6.669673e-02 -3.988853e-01 -6.781819e-01 7.896130e-01 1.695262e-01 -1.013865e+00 -1.723767e+00 2.006996e+00 > Transition dipole moment: 0 -> 8 -1.585593e-01 1.696573e-02 -1.092951e+00 1.104523e+00 -4.030175e-01 4.312260e-02 -2.778004e+00 2.807417e+00 > Transition dipole moment: 0 -> 9 1.401710e+00 -5.990915e-01 -9.609873e-02 1.527395e+00 3.562792e+00 -1.522739e+00 -2.442587e-01 3.882253e+00 > Transition dipole moment: 0 -> 10 5.705105e-02 -5.768675e-03 -9.082543e-02 1.074121e-01 1.450093e-01 -1.466251e-02 -2.308553e-01 2.730144e-01 > Transition dipole moment: 0 -> 11 -1.209415e-01 1.682336e-01 -5.926885e-01 6.278607e-01 -3.074026e-01 4.276073e-01 -1.506464e+00 1.595863e+00 > Transition dipole moment: 0 -> 12 1.794217e-01 1.051688e+00 -4.597207e-03 1.066893e+00 4.560446e-01 2.673124e+00 -1.168494e-02 2.711771e+00 > Transition dipole moment: 0 -> 13 -1.127536e-01 -7.201442e-01 3.457554e-02 7.297373e-01 -2.865912e-01 -1.830424e+00 8.788227e-02 1.854808e+00 > Transition dipole moment: 0 -> 14 5.828749e-03 -2.205164e-02 7.654648e-04 2.282181e-02 1.481521e-02 -5.604968e-02 1.945618e-03 5.800726e-02 > Transition dipole moment: 0 -> 15 -4.730138e-03 -2.020087e-02 1.906514e-02 2.817675e-02 -1.202281e-02 -5.134550e-02 4.845877e-02 7.161816e-02 > Transition dipole moment: 0 -> 16 -3.131800e-03 2.599014e-02 3.240293e-03 2.637793e-02 -7.960242e-03 6.606037e-02 8.236005e-03 6.704603e-02 > Transition dipole moment: 0 -> 17 5.685973e-03 -3.890029e-02 1.934447e-02 4.381519e-02 1.445230e-02 -9.887468e-02 4.916876e-02 1.113671e-01 > Transition dipole moment: 0 -> 18 1.213901e-02 4.414423e-02 5.355237e-01 5.374771e-01 3.085429e-02 1.122035e-01 1.361166e+00 1.366131e+00 > Transition dipole moment: 0 -> 19 1.834550e-01 3.809397e-01 -6.820814e-02 4.282792e-01 4.662961e-01 9.682522e-01 -1.733678e-01 1.088577e+00 > Transition dipole moment: 0 -> 20 -4.301365e-01 3.593327e-01 3.914566e-02 5.618449e-01 -1.093298e+00 9.133327e-01 9.949836e-02 1.428068e+00 > Transition dipole moment: 0 -> 21 1.150445e-02 -1.000926e-02 -3.864006e-03 1.573112e-02 2.924140e-02 -2.544100e-02 -9.821326e-03 3.998453e-02 > Transition dipole moment: 0 -> 22 -7.594370e-03 4.043989e-03 5.530292e-03 1.022802e-02 -1.930297e-02 1.027880e-02 1.405660e-02 2.599704e-02 > Transition dipole moment: 0 -> 23 -1.116213e-02 8.615600e-03 8.341010e-05 1.410066e-02 -2.837131e-02 2.189868e-02 2.120074e-04 3.584031e-02 > Transition dipole moment: 0 -> 24 -5.004799e-03 -4.025102e-04 8.012664e-03 9.455835e-03 -1.272093e-02 -1.023079e-03 2.036616e-02 2.403434e-02 > Transition dipole moment: 0 -> 25 -2.634642e-03 1.489354e-02 -1.732262e-02 2.299635e-02 -6.696592e-03 3.785560e-02 -4.402972e-02 5.845090e-02 > Transition dipole moment: 0 -> 26 -1.133582e-03 -1.848517e-03 1.095163e-02 1.116423e-02 -2.881278e-03 -4.698462e-03 2.783626e-02 2.837666e-02 > Transition dipole moment: 0 -> 27 5.949779e-03 7.989412e-03 -4.439163e-03 1.090581e-02 1.512283e-02 2.030706e-02 -1.128323e-02 2.771982e-02 > Transition dipole moment: 0 -> 28 2.808405e-01 -2.425399e-01 -3.593586e-02 3.728114e-01 7.138254e-01 -6.164751e-01 -9.133987e-02 9.475923e-01 > Transition dipole moment: 0 -> 29 1.950274e-02 -1.266194e-02 3.583045e-02 4.271420e-02 4.957103e-02 -3.218345e-02 9.107195e-02 1.085687e-01 > Transition dipole moment: 0 -> 30 -1.399647e-03 1.649295e-02 -4.274261e-01 4.277465e-01 -3.557550e-03 4.192091e-02 -1.086409e+00 1.087223e+00 > Transition dipole moment: 0 -> 31 -1.729818e-01 -2.440558e-01 -2.853876e-02 3.005002e-01 -4.396759e-01 -6.203280e-01 -7.253830e-02 7.637955e-01 > Transition dipole moment: 0 -> 32 -5.059923e-03 3.109541e-02 8.288538e-02 8.867082e-02 -1.286104e-02 7.903667e-02 2.106737e-01 2.253788e-01 > Transition dipole moment: 0 -> 33 -1.296661e-02 -4.591526e-02 2.504465e-01 2.549505e-01 -3.295783e-02 -1.167050e-01 6.365716e-01 6.480198e-01 > Transition dipole moment: 0 -> 34 1.002520e-02 2.469700e-02 4.981810e-01 4.988935e-01 2.548152e-02 6.277352e-02 1.266250e+00 1.268061e+00 > Transition dipole moment: 0 -> 35 3.173976e-02 5.963467e-01 -8.030463e-03 5.972448e-01 8.067444e-02 1.515763e+00 -2.041141e-02 1.518045e+00 > Transition dipole moment: 0 -> 36 3.824464e-03 -1.520260e-03 -3.650272e-03 5.501109e-03 9.720821e-03 -3.864116e-03 -9.278068e-03 1.398243e-02 > Transition dipole moment: 0 -> 37 6.748658e-03 1.214536e-03 -1.532638e-03 7.026269e-03 1.715338e-02 3.087044e-03 -3.895578e-03 1.785900e-02 > Transition dipole moment: 0 -> 38 -1.331603e-03 5.244075e-03 3.606368e-03 6.502260e-03 -3.384599e-03 1.332911e-02 9.166475e-03 1.652710e-02 > Transition dipole moment: 0 -> 39 -5.520577e-03 5.076394e-03 1.094855e-01 1.097421e-01 -1.403191e-02 1.290291e-02 2.782844e-01 2.789366e-01 > Transition dipole moment: 0 -> 40 1.721812e-02 -9.194728e-02 2.719106e-03 9.358504e-02 4.376411e-02 -2.337067e-01 6.911280e-03 2.378695e-01 > Transition dipole moment: 0 -> 41 -1.128308e-01 2.054563e-03 -4.791555e-04 1.128505e-01 -2.867873e-01 5.222178e-03 -1.217892e-03 2.868375e-01 > Transition dipole moment: 0 -> 42 6.426020e-01 -1.430855e-02 -2.187343e-03 6.427650e-01 1.633332e+00 -3.636871e-02 -5.559673e-03 1.633746e+00 > Transition dipole moment: 0 -> 43 4.552860e-01 7.375617e-03 4.585237e-03 4.553688e-01 1.157222e+00 1.874695e-02 1.165451e-02 1.157432e+00 > Transition dipole moment: 0 -> 44 -1.881103e-02 2.625495e-03 1.152165e-01 1.167715e-01 -4.781289e-02 6.673345e-03 2.928512e-01 2.968036e-01 > Transition dipole moment: 0 -> 45 -6.040330e-02 1.177183e-01 -5.339991e-03 1.324186e-01 -1.535299e-01 2.992102e-01 -1.357291e-02 3.365745e-01 > Transition dipole moment: 0 -> 46 4.069297e-03 3.909941e-04 -9.599222e-04 4.199227e-03 1.034312e-02 9.938080e-04 -2.439879e-03 1.067337e-02 > Transition dipole moment: 0 -> 47 -1.188349e-02 -2.687670e-04 1.828160e-04 1.188793e-02 -3.020482e-02 -6.831378e-04 4.646720e-04 3.021612e-02 > Transition dipole moment: 0 -> 48 7.676707e-01 -3.530124e-03 2.424141e-03 7.676827e-01 1.951225e+00 -8.972681e-03 6.161553e-03 1.951255e+00 > Transition dipole moment: 0 -> 49 7.200409e-03 6.053327e-03 2.377339e-03 9.702597e-03 1.830162e-02 1.538603e-02 6.042594e-03 2.466155e-02 < Core kinetic: 2.049507e-05 5.577038e-04 < Core repulsion: 2.207330e+01 6.006498e+02 > Core kinetic: 3.278993e-03 8.922666e-02 > Core repulsion: 2.207340e+01 6.006525e+02 < (inc. core rep.): -1.225093e+01 -3.333674e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.675361e-07 7.280087e-06 > (inc. core rep.): -1.225092e+01 -3.333671e+02 > Total: -1.224764e+01 -3.332779e+02 > Error: 4.425123e-02 1.204147e+00 < Atom coordinates: 0 C 2.251670e-05 3.778741e-02 -7.901774e-07 1.191532e-05 1.999623e-02 -4.181438e-07 < Atom coordinates: 1 C 2.822849e+00 -2.834226e-02 3.779211e-03 1.493787e+00 -1.499808e-02 1.999872e-03 < Atom coordinates: 2 H -6.614989e-01 1.967522e+00 1.887121e-03 -3.500502e-01 1.041168e+00 9.986213e-04 < Atom coordinates: 3 H -6.956675e-01 -9.836231e-01 -1.738578e+00 -3.681314e-01 -5.205109e-01 -9.200156e-01 < Atom coordinates: 4 H -6.992711e-01 -9.842027e-01 1.703822e+00 -3.700383e-01 -5.208176e-01 9.016235e-01 < Atom coordinates: 5 H 3.499665e+00 9.826922e-01 -1.702142e+00 1.851943e+00 5.200183e-01 -9.007348e-01 < Atom coordinates: 6 H 3.458280e+00 9.902541e-01 1.719718e+00 1.830043e+00 5.240199e-01 9.100357e-01 < Atom coordinates: 7 H 3.514975e+00 -1.965609e+00 -1.634423e-06 1.860045e+00 -1.040156e+00 -8.648994e-07 > Atom coordinates: 0 C -2.404204e-05 3.779869e-02 -1.813977e-05 -1.272250e-05 2.000221e-02 -9.599153e-06 > Atom coordinates: 1 C 2.822877e+00 -2.835504e-02 3.794691e-03 1.493802e+00 -1.500484e-02 2.008064e-03 > Atom coordinates: 2 H -6.614047e-01 1.967506e+00 1.899671e-03 -3.500003e-01 1.041159e+00 1.005263e-03 > Atom coordinates: 3 H -6.956255e-01 -9.836043e-01 -1.738524e+00 -3.681091e-01 -5.205010e-01 -9.199874e-01 > Atom coordinates: 4 H -6.991789e-01 -9.841993e-01 1.703821e+00 -3.699895e-01 -5.208158e-01 9.016232e-01 > Atom coordinates: 5 H 3.499714e+00 9.827049e-01 -1.702163e+00 1.851969e+00 5.200250e-01 -9.007457e-01 > Atom coordinates: 6 H 3.458250e+00 9.902264e-01 1.719686e+00 1.830027e+00 5.240052e-01 9.100188e-01 > Atom coordinates: 7 H 3.514946e+00 -1.965583e+00 7.882196e-06 1.860030e+00 -1.040142e+00 4.171078e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273561e-04 < Atom momenta: 0 C 2.861307e-03 -9.042667e-04 -1.004032e-04 2.384146e-01 -7.534683e-02 -8.365965e-03 < Atom momenta: 1 C -3.081507e-03 4.614219e-04 -3.063848e-05 -2.567625e-01 3.844737e-02 -2.552911e-03 < Atom momenta: 2 H -1.010277e-03 1.369624e-03 -2.776624e-05 -8.418000e-02 1.141221e-01 -2.313585e-03 < Atom momenta: 3 H -6.324882e-04 -2.195617e-04 -3.147249e-04 -5.270125e-02 -1.829469e-02 -2.622404e-02 < Atom momenta: 4 H -7.722371e-04 -3.553655e-04 4.738899e-04 -6.434565e-02 -2.961036e-02 3.948625e-02 < Atom momenta: 5 H 8.668413e-04 3.689041e-04 -7.014862e-04 7.222841e-02 3.073845e-02 -5.845042e-02 < Atom momenta: 6 H 8.683735e-04 4.008875e-04 7.185527e-04 7.235608e-02 3.340343e-02 5.987246e-02 < Atom momenta: 7 H 8.999876e-04 -1.121644e-03 -1.742348e-05 7.499029e-02 -9.345948e-02 -1.451788e-03 > Atom momenta: 0 C -9.653951e-05 -1.871038e-04 -1.202905e-03 -8.044028e-03 -1.559018e-02 -1.002304e-01 > Atom momenta: 1 C -1.290258e-03 -3.501714e-04 -3.978858e-02 -1.075090e-01 -2.917758e-02 -3.315331e+00 > Atom momenta: 2 H 1.260040e-04 1.284294e-03 3.917218e-05 1.049912e-02 1.070121e-01 3.263971e-03 > Atom momenta: 3 H -1.041068e-03 -1.195472e-04 -3.064417e-05 -8.674566e-02 -9.961116e-03 -2.553386e-03 > Atom momenta: 4 H -2.809006e-04 -3.372232e-04 4.703926e-04 -2.340568e-02 -2.809868e-02 3.919485e-02 > Atom momenta: 5 H 1.128819e-03 4.364897e-04 3.993038e-02 9.405737e-02 3.636993e-02 3.327146e+00 > Atom momenta: 6 H 7.063395e-04 2.531526e-04 5.489316e-04 5.885481e-02 2.109361e-02 4.573900e-02 > Atom momenta: 7 H 7.476035e-04 -9.798903e-04 3.324940e-05 6.229308e-02 -8.164807e-02 2.770462e-03 < Energy of MO: 0 occ -1.315565e+00 -3.579863e+01 < Energy of MO: 1 occ -9.011789e-01 -2.452252e+01 < Energy of MO: 2 occ -5.664754e-01 -1.541470e+01 < Energy of MO: 3 occ -5.600738e-01 -1.524051e+01 < Energy of MO: 4 occ -4.863121e-01 -1.323333e+01 < Energy of MO: 5 occ -4.692123e-01 -1.276802e+01 < Energy of MO: 6 occ -4.631343e-01 -1.260263e+01 < Energy of MO: 7 unocc 1.376280e-01 3.745078e+00 < Energy of MO: 8 unocc 1.424998e-01 3.877649e+00 < Energy of MO: 9 unocc 1.581569e-01 4.303702e+00 < Energy of MO: 10 unocc 1.722425e-01 4.686995e+00 < Energy of MO: 11 unocc 1.779969e-01 4.843581e+00 < Energy of MO: 12 unocc 2.129148e-01 5.793753e+00 < Energy of MO: 13 unocc 2.198452e-01 5.982341e+00 > Energy of MO: 0 occ -1.315890e+00 -3.580748e+01 > Energy of MO: 1 occ -9.015385e-01 -2.453231e+01 > Energy of MO: 2 occ -5.666190e-01 -1.541861e+01 > Energy of MO: 3 occ -5.601410e-01 -1.524233e+01 > Energy of MO: 4 occ -4.863243e-01 -1.323366e+01 > Energy of MO: 5 occ -4.694251e-01 -1.277381e+01 > Energy of MO: 6 occ -4.631753e-01 -1.260374e+01 > Energy of MO: 7 unocc 1.377126e-01 3.747382e+00 > Energy of MO: 8 unocc 1.426854e-01 3.882699e+00 > Energy of MO: 9 unocc 1.581909e-01 4.304627e+00 > Energy of MO: 10 unocc 1.723278e-01 4.689316e+00 > Energy of MO: 11 unocc 1.781290e-01 4.847175e+00 > Energy of MO: 12 unocc 2.130943e-01 5.798637e+00 > Energy of MO: 13 unocc 2.200317e-01 5.987415e+00 < Electronic energy(SCF): -1.255205e+01 -3.415614e+02 > Electronic energy(SCF): -1.255204e+01 -3.415611e+02 < Core repulsion energy: 2.207267e+01 6.006326e+02 > Core repulsion energy: 2.207777e+01 6.007714e+02 < Total Dipole moment(SCF): -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 > Total Dipole moment(SCF): -2.793547e-02 -3.485633e-02 -1.032896e-02 4.584803e-02 -7.100490e-02 -8.859598e-02 -2.625360e-02 1.165341e-01 < Electronic Dipole moment(SCF): 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 > Electronic Dipole moment(SCF): -4.973672e-04 -2.360051e-02 -1.303171e-03 2.364169e-02 -1.264182e-03 -5.998652e-02 -3.312331e-03 6.009120e-02 < Core Dipole moment: -2.765604e-02 -1.127348e-02 -1.412603e-02 3.303774e-02 -7.029464e-02 -2.865434e-02 -3.590478e-02 8.397358e-02 > Core Dipole moment: -2.743811e-02 -1.125583e-02 -9.025789e-03 3.100013e-02 -6.974072e-02 -2.860947e-02 -2.294127e-02 7.879449e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051092e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158563e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.420683e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.288534e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760960e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526577e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926263e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.463714e-03 > Mulliken charge(SCF): 0 0 C 4.000000e+00 1.053870e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 1.169476e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316636e-04 > Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.313234e-03 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.730035e-03 > Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.386219e-03 > Mulliken charge(SCF): 0 6 H 1.000000e+00 -6.204925e-03 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.469291e-03 < Heats of formation: -2.738286e-02 -1.718300e+01 > Heats of formation: -2.737504e-02 -1.717810e+01 < Excitation energies: 1 3.010953e-01 8.193286e+00 6.654064e-01 (6 -> 7) < Excitation energies: 2 3.326064e-01 9.050753e+00 5.826017e-01 (5 -> 7) < Excitation energies: 3 3.369307e-01 9.168424e+00 3.897018e-01 (6 -> 10) < Excitation energies: 4 3.393379e-01 9.233928e+00 4.995664e-01 (6 -> 8) < Excitation energies: 5 3.395728e-01 9.240319e+00 3.841511e-01 (6 -> 9) < Excitation energies: 6 3.412180e-01 9.285088e+00 -5.498628e-01 (6 -> 10) < Excitation energies: 7 3.418686e-01 9.302794e+00 5.546913e-01 (5 -> 9) < Excitation energies: 8 3.423184e-01 9.315033e+00 5.950453e-01 (5 -> 7) < Excitation energies: 9 3.479499e-01 9.468273e+00 5.724486e-01 (4 -> 9) < Excitation energies: 10 3.515705e-01 9.566797e+00 -6.608310e-01 (5 -> 11) < Excitation energies: 11 3.553019e-01 9.668335e+00 7.317828e-01 (4 -> 7) < Excitation energies: 12 3.586434e-01 9.759261e+00 -4.570502e-01 (5 -> 9) < Excitation energies: 13 3.590900e-01 9.771414e+00 5.195020e-01 (6 -> 11) < Excitation energies: 14 3.736935e-01 1.016880e+01 8.968568e-01 (4 -> 10) < Excitation energies: 15 3.739996e-01 1.017713e+01 7.636552e-01 (4 -> 11) < Excitation energies: 16 3.933890e-01 1.070474e+01 6.731245e-01 (6 -> 12) < Excitation energies: 17 3.947185e-01 1.074092e+01 6.321956e-01 (5 -> 12) < Excitation energies: 18 4.019942e-01 1.093891e+01 8.509814e-01 (6 -> 13) < Excitation energies: 19 4.068522e-01 1.107110e+01 8.010609e-01 (5 -> 13) < Excitation energies: 20 4.128960e-01 1.123556e+01 -7.989290e-01 (4 -> 13) < Excitation energies: 21 4.332592e-01 1.178968e+01 8.817148e-01 (4 -> 12) < Excitation energies: 22 4.489951e-01 1.221788e+01 6.680907e-01 (3 -> 9) < Excitation energies: 23 4.536545e-01 1.234467e+01 6.164932e-01 (2 -> 9) < Excitation energies: 24 4.593397e-01 1.249937e+01 8.475590e-01 (3 -> 7) < Excitation energies: 25 4.625532e-01 1.258681e+01 7.265669e-01 (3 -> 8) < Excitation energies: 26 4.651287e-01 1.265690e+01 7.653782e-01 (2 -> 7) < Excitation energies: 27 4.720673e-01 1.284571e+01 8.040925e-01 (2 -> 8) < Excitation energies: 28 4.817402e-01 1.310892e+01 9.093247e-01 (3 -> 10) < Excitation energies: 29 4.852009e-01 1.320309e+01 7.021433e-01 (3 -> 11) < Excitation energies: 30 4.907938e-01 1.335529e+01 7.015883e-01 (2 -> 10) < Excitation energies: 31 4.943314e-01 1.345155e+01 9.211809e-01 (2 -> 11) < Excitation energies: 32 5.277537e-01 1.436102e+01 8.143451e-01 (3 -> 13) < Excitation energies: 33 5.343994e-01 1.454187e+01 7.132165e-01 (2 -> 13) < Excitation energies: 34 5.357990e-01 1.457995e+01 8.312759e-01 (3 -> 12) < Excitation energies: 35 5.417852e-01 1.474284e+01 8.994540e-01 (2 -> 12) < Excitation energies: 36 7.737082e-01 2.105384e+01 9.867475e-01 (1 -> 7) < Excitation energies: 37 7.772828e-01 2.115111e+01 9.811822e-01 (1 -> 8) < Excitation energies: 38 7.958980e-01 2.165766e+01 9.737759e-01 (1 -> 9) < Excitation energies: 39 8.068346e-01 2.195526e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.110357e-01 2.206958e+01 9.827450e-01 (1 -> 11) < Excitation energies: 41 8.523878e-01 2.319484e+01 9.442970e-01 (1 -> 13) < Excitation energies: 42 8.578829e-01 2.334437e+01 9.496353e-01 (1 -> 12) < Excitation energies: 43 1.156845e+00 3.147960e+01 8.522354e-01 (0 -> 9) < Excitation energies: 44 1.182142e+00 3.216797e+01 9.879741e-01 (0 -> 7) < Excitation energies: 45 1.187277e+00 3.230771e+01 9.453400e-01 (0 -> 8) < Excitation energies: 46 1.208997e+00 3.289875e+01 9.933214e-01 (0 -> 10) < Excitation energies: 47 1.214371e+00 3.304499e+01 9.923984e-01 (0 -> 11) < Excitation energies: 48 1.251848e+00 3.406479e+01 8.965468e-01 (0 -> 13) < Excitation energies: 49 1.264409e+00 3.440659e+01 9.869609e-01 (0 -> 12) > Excitation energies: 1 3.012174e-01 8.196608e+00 6.661344e-01 (6 -> 7) > Excitation energies: 2 3.327773e-01 9.055404e+00 5.757761e-01 (5 -> 7) > Excitation energies: 3 3.369254e-01 9.168279e+00 4.191256e-01 (6 -> 10) > Excitation energies: 4 3.393773e-01 9.234999e+00 5.562208e-01 (6 -> 8) > Excitation energies: 5 3.396184e-01 9.241560e+00 -3.873986e-01 (6 -> 7) > Excitation energies: 6 3.415781e-01 9.294887e+00 -5.601230e-01 (6 -> 10) > Excitation energies: 7 3.420392e-01 9.307436e+00 5.487721e-01 (5 -> 9) > Excitation energies: 8 3.425735e-01 9.321973e+00 5.784010e-01 (5 -> 7) > Excitation energies: 9 3.479656e-01 9.468701e+00 5.716569e-01 (4 -> 9) > Excitation energies: 10 3.516404e-01 9.568699e+00 -6.593527e-01 (5 -> 11) > Excitation energies: 11 3.553986e-01 9.670966e+00 7.286514e-01 (4 -> 7) > Excitation energies: 12 3.588476e-01 9.764817e+00 -4.779288e-01 (5 -> 9) > Excitation energies: 13 3.592319e-01 9.775275e+00 5.454519e-01 (6 -> 11) > Excitation energies: 14 3.738053e-01 1.017184e+01 9.538555e-01 (4 -> 10) > Excitation energies: 15 3.741268e-01 1.018059e+01 8.132638e-01 (4 -> 11) > Excitation energies: 16 3.935046e-01 1.070789e+01 6.728884e-01 (6 -> 12) > Excitation energies: 17 3.949678e-01 1.074771e+01 6.340071e-01 (5 -> 12) > Excitation energies: 18 4.021236e-01 1.094243e+01 8.485442e-01 (6 -> 13) > Excitation energies: 19 4.071083e-01 1.107807e+01 7.994841e-01 (5 -> 13) > Excitation energies: 20 4.131169e-01 1.124157e+01 -7.943921e-01 (4 -> 13) > Excitation energies: 21 4.335046e-01 1.179636e+01 8.785075e-01 (4 -> 12) > Excitation energies: 22 4.490680e-01 1.221986e+01 6.694181e-01 (3 -> 9) > Excitation energies: 23 4.538138e-01 1.234900e+01 6.172359e-01 (2 -> 9) > Excitation energies: 24 4.594928e-01 1.250353e+01 8.469197e-01 (3 -> 7) > Excitation energies: 25 4.627479e-01 1.259211e+01 7.346715e-01 (3 -> 8) > Excitation energies: 26 4.653795e-01 1.266372e+01 7.663314e-01 (2 -> 7) > Excitation energies: 27 4.723148e-01 1.285244e+01 8.066793e-01 (2 -> 8) > Excitation energies: 28 4.818651e-01 1.311232e+01 9.095851e-01 (3 -> 10) > Excitation energies: 29 4.853655e-01 1.320757e+01 7.050916e-01 (3 -> 11) > Excitation energies: 30 4.909879e-01 1.336057e+01 -7.045395e-01 (2 -> 10) > Excitation energies: 31 4.945663e-01 1.345794e+01 9.211928e-01 (2 -> 11) > Excitation energies: 32 5.280489e-01 1.436906e+01 8.152061e-01 (3 -> 13) > Excitation energies: 33 5.348142e-01 1.455315e+01 7.245364e-01 (2 -> 13) > Excitation energies: 34 5.359286e-01 1.458348e+01 8.498959e-01 (3 -> 12) > Excitation energies: 35 5.421383e-01 1.475245e+01 8.930107e-01 (2 -> 12) > Excitation energies: 36 7.741057e-01 2.106466e+01 9.865164e-01 (1 -> 7) > Excitation energies: 37 7.777448e-01 2.116368e+01 9.813830e-01 (1 -> 8) > Excitation energies: 38 7.962495e-01 2.166722e+01 9.740827e-01 (1 -> 9) > Excitation energies: 39 8.072291e-01 2.196600e+01 9.852207e-01 (1 -> 10) > Excitation energies: 40 8.114728e-01 2.208148e+01 9.826946e-01 (1 -> 11) > Excitation energies: 41 8.528102e-01 2.320633e+01 9.295363e-01 (1 -> 13) > Excitation energies: 42 8.584553e-01 2.335994e+01 9.348750e-01 (1 -> 12) > Excitation energies: 43 1.157185e+00 3.148886e+01 8.538676e-01 (0 -> 9) > Excitation energies: 44 1.182552e+00 3.217914e+01 9.862115e-01 (0 -> 7) > Excitation energies: 45 1.187710e+00 3.231950e+01 9.468969e-01 (0 -> 8) > Excitation energies: 46 1.209381e+00 3.290920e+01 9.931740e-01 (0 -> 10) > Excitation energies: 47 1.214807e+00 3.305684e+01 9.923155e-01 (0 -> 11) > Excitation energies: 48 1.252359e+00 3.407869e+01 8.938417e-01 (0 -> 13) > Excitation energies: 49 1.264927e+00 3.442068e+01 9.834011e-01 (0 -> 12) < Total dipole moment: 0 -1.986408e-02 -3.184317e-02 -1.219326e-02 3.946194e-02 -5.048946e-02 -8.093729e-02 -3.099217e-02 1.003023e-01 < Total dipole moment: 1 -5.932906e-03 -2.763008e-02 -7.681604e-03 2.928528e-02 -1.507995e-02 -7.022867e-02 -1.952469e-02 7.443578e-02 < Total dipole moment: 2 3.400266e-03 -2.394214e-02 -5.297439e-03 2.475582e-02 8.642616e-03 -6.085486e-02 -1.346475e-02 6.292303e-02 < Total dipole moment: 3 3.649541e-02 -1.856333e-02 2.106781e-03 4.099940e-02 9.276209e-02 -4.718330e-02 5.354903e-03 1.042101e-01 < Total dipole moment: 4 3.708114e-02 -2.090488e-02 4.139034e-04 4.256990e-02 9.425089e-02 -5.313492e-02 1.052038e-03 1.082019e-01 < Total dipole moment: 5 1.425568e-02 -2.219969e-02 -2.430333e-03 2.649448e-02 3.623433e-02 -5.642601e-02 -6.177292e-03 6.734226e-02 < Total dipole moment: 6 2.672856e-02 -1.909700e-02 -1.514378e-03 3.288471e-02 6.793723e-02 -4.853973e-02 -3.849165e-03 8.358462e-02 < Total dipole moment: 7 -8.124499e-03 -2.946034e-02 -7.680429e-03 3.151044e-02 -2.065042e-02 -7.488072e-02 -1.952171e-02 8.009157e-02 < Total dipole moment: 8 -3.674189e-02 -2.817737e-02 -1.259221e-02 4.798431e-02 -9.338859e-02 -7.161974e-02 -3.200622e-02 1.219640e-01 < Total dipole moment: 9 3.532871e-03 -3.384934e-02 -1.429813e-02 3.691471e-02 8.979664e-03 -8.603645e-02 -3.634224e-02 9.382784e-02 < Total dipole moment: 10 -4.583959e-02 -3.416666e-02 -8.721505e-03 5.783332e-02 -1.165126e-01 -8.684301e-02 -2.216786e-02 1.469977e-01 < Total dipole moment: 11 -1.787136e-02 -3.002550e-02 -1.313843e-02 3.733007e-02 -4.542447e-02 -7.631722e-02 -3.339456e-02 9.488360e-02 < Total dipole moment: 12 -4.089533e-03 -2.905265e-02 -7.077632e-03 3.018069e-02 -1.039456e-02 -7.384449e-02 -1.798955e-02 7.671167e-02 < Total dipole moment: 13 1.090239e-02 -2.677476e-02 -3.842200e-03 2.916354e-02 2.771111e-02 -6.805466e-02 -9.765900e-03 7.412635e-02 < Total dipole moment: 14 2.080127e-02 -2.665063e-02 -2.040543e-02 3.948836e-02 5.287156e-02 -6.773916e-02 -5.186544e-02 1.003694e-01 < Total dipole moment: 15 -1.969776e-02 -4.405953e-02 -8.472896e-03 4.900034e-02 -5.006671e-02 -1.119882e-01 -2.153596e-02 1.245465e-01 < Total dipole moment: 16 -1.889232e-02 -1.606511e-02 8.083541e-03 2.608355e-02 -4.801951e-02 -4.083345e-02 2.054632e-02 6.629777e-02 < Total dipole moment: 17 -4.632107e-02 -1.649304e-02 -6.956600e-03 4.965940e-02 -1.177364e-01 -4.192113e-02 -1.768192e-02 1.262216e-01 < Total dipole moment: 18 1.235347e-01 1.037244e-03 1.501696e-02 1.244484e-01 3.139939e-01 2.636411e-03 3.816930e-02 3.163163e-01 < Total dipole moment: 19 3.084242e-02 -1.464242e-02 -3.389964e-03 3.430958e-02 7.839364e-02 -3.721732e-02 -8.616431e-03 8.720627e-02 < Total dipole moment: 20 3.621084e-02 -2.364011e-02 -1.137087e-02 4.471439e-02 9.203878e-02 -6.008719e-02 -2.890189e-02 1.136527e-01 < Total dipole moment: 21 -9.682435e-02 -1.528566e-02 -9.046514e-03 9.844006e-02 -2.461030e-01 -3.885227e-02 -2.299395e-02 2.502097e-01 < Total dipole moment: 22 -7.066975e-02 -4.919017e-02 -6.049365e-03 8.631617e-02 -1.796246e-01 -1.250290e-01 -1.537595e-02 2.193939e-01 < Total dipole moment: 23 -6.237570e-03 -2.325411e-02 -2.125447e-02 3.211563e-02 -1.585432e-02 -5.910607e-02 -5.402348e-02 8.162980e-02 < Total dipole moment: 24 -1.326650e-01 -5.953418e-02 -2.488519e-02 1.475249e-01 -3.372009e-01 -1.513208e-01 -6.325186e-02 3.749709e-01 < Total dipole moment: 25 -7.625230e-02 -5.849665e-02 -1.700791e-02 9.759887e-02 -1.938140e-01 -1.486837e-01 -4.322981e-02 2.480716e-01 < Total dipole moment: 26 -7.276275e-02 -3.994210e-02 -3.268316e-02 8.920750e-02 -1.849445e-01 -1.015227e-01 -8.307233e-02 2.267429e-01 < Total dipole moment: 27 -1.267889e-02 -3.240123e-02 -2.581407e-02 4.332390e-02 -3.222654e-02 -8.235572e-02 -6.561283e-02 1.101184e-01 < Total dipole moment: 28 -5.902101e-02 -5.113402e-02 -1.775502e-02 8.008376e-02 -1.500165e-01 -1.299697e-01 -4.512877e-02 2.035527e-01 < Total dipole moment: 29 -5.016344e-02 -5.017797e-02 -1.864507e-02 7.336102e-02 -1.275028e-01 -1.275397e-01 -4.739105e-02 1.864651e-01 < Total dipole moment: 30 -3.024701e-02 -4.271301e-02 -1.990133e-02 5.599416e-02 -7.688024e-02 -1.085657e-01 -5.058416e-02 1.423230e-01 < Total dipole moment: 31 -2.396661e-02 -4.155174e-02 -2.074381e-02 5.226137e-02 -6.091705e-02 -1.056140e-01 -5.272551e-02 1.328352e-01 < Total dipole moment: 32 -3.992019e-02 -4.275822e-02 -3.179248e-03 5.858322e-02 -1.014670e-01 -1.086806e-01 -8.080843e-03 1.489037e-01 < Total dipole moment: 33 -1.402242e-02 -1.499882e-02 -1.603143e-02 2.604994e-02 -3.564145e-02 -3.812321e-02 -4.074783e-02 6.621236e-02 < Total dipole moment: 34 -1.317774e-01 -3.485518e-02 -7.570546e-03 1.365191e-01 -3.349447e-01 -8.859304e-02 -1.924241e-02 3.469970e-01 < Total dipole moment: 35 -7.898448e-02 -4.837545e-03 -1.979209e-02 8.157007e-02 -2.007586e-01 -1.229582e-02 -5.030650e-02 2.073305e-01 < Total dipole moment: 36 -7.218931e-02 -5.787618e-02 -3.658937e-02 9.949739e-02 -1.834870e-01 -1.471066e-01 -9.300092e-02 2.528972e-01 < Total dipole moment: 37 1.059971e-02 -5.801367e-02 -2.171795e-02 6.284591e-02 2.694178e-02 -1.474561e-01 -5.520154e-02 1.597384e-01 < Total dipole moment: 38 1.994601e-02 -4.710307e-02 -1.506244e-02 5.332373e-02 5.069771e-02 -1.197241e-01 -3.828492e-02 1.355354e-01 < Total dipole moment: 39 5.893141e-02 -3.502992e-02 -2.304315e-02 7.232560e-02 1.497887e-01 -8.903719e-02 -5.856986e-02 1.838334e-01 < Total dipole moment: 40 -5.511865e-03 -6.503818e-02 -1.134233e-02 6.624948e-02 -1.400977e-02 -1.653106e-01 -2.882933e-02 1.683894e-01 < Total dipole moment: 41 7.806251e-02 -3.113874e-02 -1.161271e-02 8.484239e-02 1.984152e-01 -7.914679e-02 -2.951656e-02 2.156479e-01 < Total dipole moment: 42 -7.234252e-02 -2.719948e-02 -1.235583e-02 7.826824e-02 -1.838764e-01 -6.913419e-02 -3.140539e-02 1.989381e-01 < Total dipole moment: 43 -2.642548e-02 -5.902905e-02 -2.223642e-02 6.839001e-02 -6.716688e-02 -1.500369e-01 -5.651936e-02 1.738301e-01 < Total dipole moment: 44 -1.284833e-01 -7.167438e-02 -4.380716e-02 1.535065e-01 -3.265720e-01 -1.821781e-01 -1.113467e-01 3.901746e-01 < Total dipole moment: 45 -4.403099e-02 -7.076583e-02 -2.834811e-02 8.803491e-02 -1.119156e-01 -1.798688e-01 -7.205371e-02 2.237625e-01 < Total dipole moment: 46 4.607581e-03 -4.841739e-02 -3.018656e-02 5.724249e-02 1.171130e-02 -1.230648e-01 -7.672660e-02 1.454959e-01 < Total dipole moment: 47 -6.124123e-02 -7.899810e-02 -1.827891e-02 1.016135e-01 -1.556597e-01 -2.007932e-01 -4.646035e-02 2.582758e-01 < Total dipole moment: 48 2.151067e-02 -4.736826e-02 -1.921907e-02 5.546020e-02 5.467468e-02 -1.203981e-01 -4.885002e-02 1.409658e-01 < Total dipole moment: 49 -1.399032e-01 -4.007748e-02 -1.941428e-02 1.468197e-01 -3.555985e-01 -1.018668e-01 -4.934619e-02 3.731785e-01 > Total dipole moment: 0 -2.793547e-02 -3.485633e-02 -1.032896e-02 4.584803e-02 -7.100490e-02 -8.859598e-02 -2.625360e-02 1.165341e-01 > Total dipole moment: 1 -1.419542e-02 -3.105945e-02 -6.856224e-03 3.483113e-02 -3.608117e-02 -7.894527e-02 -1.742679e-02 8.853191e-02 > Total dipole moment: 2 -2.811537e-03 -2.715189e-02 -4.702689e-03 2.769919e-02 -7.146216e-03 -6.901324e-02 -1.195305e-02 7.040434e-02 > Total dipole moment: 3 3.085550e-02 -2.089632e-02 1.897272e-03 3.731377e-02 7.842687e-02 -5.311316e-02 4.822385e-03 9.484217e-02 > Total dipole moment: 4 4.707119e-02 -2.204468e-02 3.640492e-03 5.210488e-02 1.196431e-01 -5.603199e-02 9.253211e-03 1.324374e-01 > Total dipole moment: 5 -8.998889e-03 -2.726584e-02 -5.947887e-03 2.932206e-02 -2.287290e-02 -6.930287e-02 -1.511802e-02 7.452927e-02 > Total dipole moment: 6 1.891573e-02 -2.207217e-02 -2.841215e-03 2.920716e-02 4.807899e-02 -5.610188e-02 -7.221649e-03 7.423720e-02 > Total dipole moment: 7 -1.317839e-02 -3.260318e-02 -6.425596e-03 3.574808e-02 -3.349613e-02 -8.286903e-02 -1.633224e-02 9.086259e-02 > Total dipole moment: 8 -4.473457e-02 -3.222704e-02 -1.259949e-02 5.655538e-02 -1.137039e-01 -8.191298e-02 -3.202471e-02 1.437495e-01 > Total dipole moment: 9 -1.196135e-03 -3.673942e-02 -1.226262e-02 3.875032e-02 -3.040271e-03 -9.338230e-02 -3.116848e-02 9.849351e-02 > Total dipole moment: 10 -5.303030e-02 -3.708553e-02 -8.977249e-03 6.533101e-02 -1.347896e-01 -9.426204e-02 -2.281790e-02 1.660549e-01 > Total dipole moment: 11 -2.822811e-02 -3.303578e-02 -1.127271e-02 4.489169e-02 -7.174872e-02 -8.396861e-02 -2.865238e-02 1.141033e-01 > Total dipole moment: 12 -1.382080e-02 -3.248269e-02 -7.445383e-03 3.607732e-02 -3.512896e-02 -8.256278e-02 -1.892428e-02 9.169943e-02 > Total dipole moment: 13 9.275198e-03 -2.965422e-02 -3.676001e-03 3.128762e-02 2.357521e-02 -7.537353e-02 -9.343465e-03 7.952522e-02 > Total dipole moment: 14 2.042759e-02 -2.630172e-02 -2.089145e-02 3.931310e-02 5.192175e-02 -6.685231e-02 -5.310079e-02 9.992394e-02 > Total dipole moment: 15 -2.850331e-02 -4.962106e-02 -7.175235e-03 5.767298e-02 -7.244821e-02 -1.261242e-01 -1.823763e-02 1.465901e-01 > Total dipole moment: 16 -3.545776e-02 -1.802965e-02 7.387921e-03 4.045865e-02 -9.012465e-02 -4.582681e-02 1.877822e-02 1.028357e-01 > Total dipole moment: 17 -6.153126e-02 -1.837471e-02 -7.210781e-03 6.461982e-02 -1.563969e-01 -4.670387e-02 -1.832798e-02 1.642472e-01 > Total dipole moment: 18 1.321399e-01 -1.179955e-03 1.240951e-02 1.327266e-01 3.358662e-01 -2.999147e-03 3.154184e-02 3.373574e-01 > Total dipole moment: 19 4.096575e-02 -1.707679e-02 -6.270033e-03 4.482323e-02 1.041246e-01 -4.340488e-02 -1.593684e-02 1.139293e-01 > Total dipole moment: 20 4.176588e-02 -2.576886e-02 -1.115274e-02 5.032700e-02 1.061583e-01 -6.549792e-02 -2.834743e-02 1.279185e-01 > Total dipole moment: 21 -1.192505e-01 -1.567696e-02 -8.791439e-03 1.205974e-01 -3.031047e-01 -3.984688e-02 -2.234561e-02 3.065282e-01 > Total dipole moment: 22 -8.107691e-02 -5.258800e-02 -4.368905e-03 9.673702e-02 -2.060770e-01 -1.336654e-01 -1.110465e-02 2.458810e-01 > Total dipole moment: 23 -1.620189e-02 -2.591911e-02 -1.735149e-02 3.514791e-02 -4.118110e-02 -6.587982e-02 -4.410309e-02 8.933709e-02 > Total dipole moment: 24 -1.470732e-01 -6.344497e-02 -2.170431e-02 1.616381e-01 -3.738229e-01 -1.612611e-01 -5.516685e-02 4.108431e-01 > Total dipole moment: 25 -9.113311e-02 -6.338717e-02 -1.242021e-02 1.117025e-01 -2.316373e-01 -1.611142e-01 -3.156903e-02 2.839194e-01 > Total dipole moment: 26 -8.651137e-02 -4.299824e-02 -2.791396e-02 1.005597e-01 -2.198900e-01 -1.092906e-01 -7.095022e-02 2.555973e-01 > Total dipole moment: 27 -2.688633e-02 -3.605023e-02 -1.981673e-02 4.914465e-02 -6.833825e-02 -9.163056e-02 -5.036911e-02 1.249133e-01 > Total dipole moment: 28 -6.865454e-02 -5.468119e-02 -1.597872e-02 8.921210e-02 -1.745025e-01 -1.389858e-01 -4.061386e-02 2.267546e-01 > Total dipole moment: 29 -6.093536e-02 -5.409407e-02 -1.570913e-02 8.298231e-02 -1.548823e-01 -1.374934e-01 -3.992863e-02 2.109200e-01 > Total dipole moment: 30 -3.898988e-02 -4.579924e-02 -1.712119e-02 6.253732e-02 -9.910240e-02 -1.164101e-01 -4.351774e-02 1.589540e-01 > Total dipole moment: 31 -3.317982e-02 -4.492816e-02 -1.691325e-02 5.835664e-02 -8.433472e-02 -1.141960e-01 -4.298919e-02 1.483278e-01 > Total dipole moment: 32 -4.016323e-02 -4.580678e-02 -2.820617e-03 6.098608e-02 -1.020848e-01 -1.164292e-01 -7.169294e-03 1.550112e-01 > Total dipole moment: 33 -1.414761e-02 -1.555274e-02 -1.440169e-02 2.548433e-02 -3.595965e-02 -3.953113e-02 -3.660545e-02 6.477473e-02 > Total dipole moment: 34 -1.635358e-01 -3.771104e-02 -5.562103e-03 1.679197e-01 -4.156667e-01 -9.585192e-02 -1.413746e-02 4.268094e-01 > Total dipole moment: 35 -1.015487e-01 -5.477753e-03 -1.654568e-02 1.030335e-01 -2.581110e-01 -1.392306e-02 -4.205494e-02 2.618850e-01 > Total dipole moment: 36 -8.316718e-02 -6.371639e-02 -3.032912e-02 1.090707e-01 -2.113899e-01 -1.619509e-01 -7.708894e-02 2.772301e-01 > Total dipole moment: 37 -1.229616e-03 -6.460416e-02 -1.398561e-02 6.611208e-02 -3.125373e-03 -1.642074e-01 -3.554789e-02 1.680402e-01 > Total dipole moment: 38 1.145914e-02 -5.282271e-02 -9.597662e-03 5.489686e-02 2.912624e-02 -1.342620e-01 -2.439483e-02 1.395339e-01 > Total dipole moment: 39 5.527074e-02 -3.990400e-02 -1.919933e-02 7.082230e-02 1.404842e-01 -1.014259e-01 -4.879983e-02 1.800124e-01 > Total dipole moment: 40 -9.765026e-03 -7.103749e-02 -7.817477e-03 7.213039e-02 -2.482023e-02 -1.805593e-01 -1.987005e-02 1.833372e-01 > Total dipole moment: 41 8.345681e-02 -3.557114e-02 -9.127401e-03 9.117924e-02 2.121261e-01 -9.041283e-02 -2.319954e-02 2.317546e-01 > Total dipole moment: 42 -9.002364e-02 -3.038259e-02 -8.749694e-03 9.541444e-02 -2.288173e-01 -7.722485e-02 -2.223951e-02 2.425194e-01 > Total dipole moment: 43 -3.942674e-02 -6.408218e-02 -1.760975e-02 7.727287e-02 -1.002128e-01 -1.628807e-01 -4.475953e-02 1.964081e-01 > Total dipole moment: 44 -1.465329e-01 -7.696489e-02 -3.791488e-02 1.698029e-01 -3.724495e-01 -1.956253e-01 -9.637002e-02 4.315959e-01 > Total dipole moment: 45 -6.299506e-02 -7.679915e-02 -2.123793e-02 1.015753e-01 -1.601175e-01 -1.952040e-01 -5.398145e-02 2.581786e-01 > Total dipole moment: 46 -6.320934e-03 -5.274639e-02 -2.681059e-02 5.950583e-02 -1.606622e-02 -1.340680e-01 -6.814575e-02 1.512488e-01 > Total dipole moment: 47 -7.267412e-02 -8.447244e-02 -1.525018e-02 1.124708e-01 -1.847192e-01 -2.147076e-01 -3.876211e-02 2.858724e-01 > Total dipole moment: 48 2.352461e-02 -5.163139e-02 -1.681871e-02 5.917835e-02 5.979361e-02 -1.312339e-01 -4.274891e-02 1.504164e-01 > Total dipole moment: 49 -1.724046e-01 -4.243316e-02 -1.618192e-02 1.782856e-01 -4.382088e-01 -1.078544e-01 -4.113035e-02 4.531570e-01 < Electronic dipole moment: 0 7.791956e-03 -2.056969e-02 1.932768e-03 2.208081e-02 1.980518e-02 -5.228295e-02 4.912608e-03 5.612384e-02 < Electronic dipole moment: 1 2.172313e-02 -1.635660e-02 6.444421e-03 2.794572e-02 5.521470e-02 -4.157433e-02 1.638009e-02 7.103095e-02 < Electronic dipole moment: 2 3.105630e-02 -1.266865e-02 8.828586e-03 3.468332e-02 7.893726e-02 -3.220051e-02 2.244003e-02 8.815622e-02 < Electronic dipole moment: 3 6.415144e-02 -7.289852e-03 1.623281e-02 6.657367e-02 1.630567e-01 -1.852896e-02 4.125969e-02 1.692134e-01 < Electronic dipole moment: 4 6.473718e-02 -9.631399e-03 1.453993e-02 6.704533e-02 1.645455e-01 -2.448058e-02 3.695682e-02 1.704123e-01 < Electronic dipole moment: 5 4.191172e-02 -1.092621e-02 1.169569e-02 4.486383e-02 1.065290e-01 -2.777167e-02 2.972749e-02 1.140325e-01 < Electronic dipole moment: 6 5.438459e-02 -7.823513e-03 1.261165e-02 5.637327e-02 1.382319e-01 -1.988539e-02 3.205562e-02 1.432866e-01 < Electronic dipole moment: 7 1.953154e-02 -1.818685e-02 6.445597e-03 2.745521e-02 4.964422e-02 -4.622638e-02 1.638308e-02 6.978418e-02 < Electronic dipole moment: 8 -9.085854e-03 -1.690388e-02 1.533812e-03 1.925218e-02 -2.309394e-02 -4.296540e-02 3.898562e-03 4.893418e-02 < Electronic dipole moment: 9 3.118891e-02 -2.257586e-02 -1.721096e-04 3.850256e-02 7.927431e-02 -5.738211e-02 -4.374590e-04 9.786375e-02 < Electronic dipole moment: 10 -1.818355e-02 -2.289318e-02 5.404520e-03 2.973126e-02 -4.621799e-02 -5.818867e-02 1.373692e-02 7.556935e-02 < Electronic dipole moment: 11 9.784676e-03 -1.875202e-02 9.875959e-04 2.117436e-02 2.487017e-02 -4.766288e-02 2.510219e-03 5.381986e-02 < Electronic dipole moment: 12 2.356650e-02 -1.777917e-02 7.048394e-03 3.035060e-02 5.990009e-02 -4.519015e-02 1.791523e-02 7.714354e-02 < Electronic dipole moment: 13 3.855842e-02 -1.550128e-02 1.028383e-02 4.281120e-02 9.800576e-02 -3.940032e-02 2.613888e-02 1.088152e-01 < Electronic dipole moment: 14 4.845731e-02 -1.537715e-02 -6.279404e-03 5.122497e-02 1.231662e-01 -3.908482e-02 -1.596066e-02 1.302009e-01 < Electronic dipole moment: 15 7.958280e-03 -3.278604e-02 5.653129e-03 3.420843e-02 2.022793e-02 -8.333383e-02 1.436882e-02 8.694918e-02 < Electronic dipole moment: 16 8.763711e-03 -4.791628e-03 2.220957e-02 2.435215e-02 2.227514e-02 -1.217911e-02 5.645110e-02 6.189700e-02 < Electronic dipole moment: 17 -1.866503e-02 -5.219557e-03 7.169425e-03 2.066465e-02 -4.744179e-02 -1.326679e-02 1.822286e-02 5.252432e-02 < Electronic dipole moment: 18 1.511907e-01 1.231073e-02 2.914298e-02 1.544652e-01 3.842886e-01 3.129075e-02 7.407408e-02 3.926115e-01 < Electronic dipole moment: 19 5.849846e-02 -3.368936e-03 1.073606e-02 5.957082e-02 1.486883e-01 -8.562984e-03 2.728835e-02 1.514139e-01 < Electronic dipole moment: 20 6.386687e-02 -1.236663e-02 2.755151e-03 6.511146e-02 1.623334e-01 -3.143285e-02 7.002896e-03 1.654968e-01 < Electronic dipole moment: 21 -6.916832e-02 -4.012172e-03 5.079512e-03 6.947053e-02 -1.758084e-01 -1.019793e-02 1.291083e-02 1.765765e-01 < Electronic dipole moment: 22 -4.301371e-02 -3.791669e-02 8.076660e-03 5.790584e-02 -1.093300e-01 -9.637462e-02 2.052883e-02 1.471820e-01 < Electronic dipole moment: 23 2.141847e-02 -1.198063e-02 -7.128445e-03 2.555584e-02 5.444032e-02 -3.045173e-02 -1.811870e-02 6.495648e-02 < Electronic dipole moment: 24 -1.050090e-01 -4.826069e-02 -1.075917e-02 1.160678e-01 -2.669062e-01 -1.226665e-01 -2.734708e-02 2.950150e-01 < Electronic dipole moment: 25 -4.859626e-02 -4.722317e-02 -2.881886e-03 6.782278e-02 -1.235194e-01 -1.200293e-01 -7.325025e-03 1.723883e-01 < Electronic dipole moment: 26 -4.510672e-02 -2.866861e-02 -1.855714e-02 5.657626e-02 -1.146499e-01 -7.286836e-02 -4.716755e-02 1.438025e-01 < Electronic dipole moment: 27 1.497714e-02 -2.112774e-02 -1.168804e-02 2.841314e-02 3.806811e-02 -5.370138e-02 -2.970805e-02 7.221902e-02 < Electronic dipole moment: 28 -3.136497e-02 -3.986054e-02 -3.628995e-03 5.085070e-02 -7.972183e-02 -1.013154e-01 -9.223987e-03 1.292496e-01 < Electronic dipole moment: 29 -2.250741e-02 -3.890449e-02 -4.519044e-03 4.517261e-02 -5.720813e-02 -9.888537e-02 -1.148627e-02 1.148173e-01 < Electronic dipole moment: 30 -2.590972e-03 -3.143953e-02 -5.775309e-03 3.207041e-02 -6.585595e-03 -7.991133e-02 -1.467937e-02 8.151487e-02 < Electronic dipole moment: 31 3.689430e-03 -3.027825e-02 -6.617781e-03 3.121185e-02 9.377598e-03 -7.695966e-02 -1.682072e-02 7.933262e-02 < Electronic dipole moment: 32 -1.226415e-02 -3.148474e-02 1.094678e-02 3.551802e-02 -3.117237e-02 -8.002623e-02 2.782394e-02 9.027783e-02 < Electronic dipole moment: 33 1.363361e-02 -3.725339e-03 -1.905400e-03 1.426128e-02 3.465320e-02 -9.468868e-03 -4.843045e-03 3.624857e-02 < Electronic dipole moment: 34 -1.041213e-01 -2.358170e-02 6.555480e-03 1.069594e-01 -2.646501e-01 -5.993870e-02 1.666237e-02 2.718638e-01 < Electronic dipole moment: 35 -5.132844e-02 6.435938e-03 -5.666069e-03 5.203974e-02 -1.304639e-01 1.635853e-02 -1.440171e-02 1.322719e-01 < Electronic dipole moment: 36 -4.453327e-02 -4.660270e-02 -2.246334e-02 6.826145e-02 -1.131923e-01 -1.184523e-01 -5.709613e-02 1.735033e-01 < Electronic dipole moment: 37 3.825574e-02 -4.674018e-02 -7.591927e-03 6.087515e-02 9.723642e-02 -1.188017e-01 -1.929676e-02 1.547292e-01 < Electronic dipole moment: 38 4.760205e-02 -3.582959e-02 -9.364181e-04 5.958684e-02 1.209924e-01 -9.106974e-02 -2.380138e-03 1.514547e-01 < Electronic dipole moment: 39 8.658744e-02 -2.375644e-02 -8.917124e-03 9.022898e-02 2.200834e-01 -6.038285e-02 -2.266507e-02 2.293392e-01 < Electronic dipole moment: 40 2.214417e-02 -5.376470e-02 2.783698e-03 5.821302e-02 5.628488e-02 -1.366563e-01 7.075456e-03 1.479628e-01 < Electronic dipole moment: 41 1.057185e-01 -1.986525e-02 2.513318e-03 1.075981e-01 2.687098e-01 -5.049245e-02 6.388220e-03 2.734872e-01 < Electronic dipole moment: 42 -4.468648e-02 -1.592600e-02 1.770198e-03 4.747265e-02 -1.135817e-01 -4.047985e-02 4.499394e-03 1.206635e-01 < Electronic dipole moment: 43 1.230556e-03 -4.775557e-02 -8.110397e-03 4.845500e-02 3.127763e-03 -1.213826e-01 -2.061458e-02 1.231604e-01 < Electronic dipole moment: 44 -1.008273e-01 -6.040090e-02 -2.968114e-02 1.212245e-01 -2.562774e-01 -1.535238e-01 -7.544195e-02 3.081220e-01 < Electronic dipole moment: 45 -1.637495e-02 -5.949235e-02 -1.422208e-02 6.332255e-02 -4.162098e-02 -1.512145e-01 -3.614893e-02 1.609499e-01 < Electronic dipole moment: 46 3.226362e-02 -3.714391e-02 -1.606054e-02 5.175473e-02 8.200595e-02 -9.441042e-02 -4.082182e-02 1.315474e-01 < Electronic dipole moment: 47 -3.358519e-02 -6.772461e-02 -4.152880e-03 7.570888e-02 -8.536506e-02 -1.721388e-01 -1.055557e-02 1.924328e-01 < Electronic dipole moment: 48 4.916671e-02 -3.609477e-02 -5.093046e-03 6.120569e-02 1.249693e-01 -9.174378e-02 -1.294524e-02 1.555694e-01 < Electronic dipole moment: 49 -1.122471e-01 -2.880399e-02 -5.288255e-03 1.160045e-01 -2.853038e-01 -7.321246e-02 -1.344141e-02 2.948542e-01 > Electronic dipole moment: 0 -4.973672e-04 -2.360051e-02 -1.303171e-03 2.364169e-02 -1.264182e-03 -5.998652e-02 -3.312331e-03 6.009120e-02 > Electronic dipole moment: 1 1.324268e-02 -1.980363e-02 2.169565e-03 2.392194e-02 3.365955e-02 -5.033580e-02 5.514485e-03 6.080352e-02 > Electronic dipole moment: 2 2.462657e-02 -1.589606e-02 4.323100e-03 2.962840e-02 6.259451e-02 -4.040377e-02 1.098823e-02 7.530789e-02 > Electronic dipole moment: 3 5.829360e-02 -9.640495e-03 1.092306e-02 6.008658e-02 1.481676e-01 -2.450370e-02 2.776366e-02 1.527249e-01 > Electronic dipole moment: 4 7.450930e-02 -1.078885e-02 1.266628e-02 7.634441e-02 1.893838e-01 -2.742252e-02 3.219448e-02 1.940482e-01 > Electronic dipole moment: 5 1.843922e-02 -1.601001e-02 3.077903e-03 2.461298e-02 4.686782e-02 -4.069340e-02 7.823250e-03 6.255996e-02 > Electronic dipole moment: 6 4.635383e-02 -1.081635e-02 6.184574e-03 4.799917e-02 1.178197e-01 -2.749241e-02 1.571962e-02 1.220017e-01 > Electronic dipole moment: 7 1.425972e-02 -2.134735e-02 2.600194e-03 2.580329e-02 3.624459e-02 -5.425957e-02 6.609034e-03 6.558544e-02 > Electronic dipole moment: 8 -1.729646e-02 -2.097121e-02 -3.573698e-03 2.741771e-02 -4.396323e-02 -5.330352e-02 -9.083435e-03 6.968887e-02 > Electronic dipole moment: 9 2.624197e-02 -2.548359e-02 -3.236834e-03 3.672236e-02 6.670045e-02 -6.477283e-02 -8.227212e-03 9.333894e-02 > Electronic dipole moment: 10 -2.559219e-02 -2.582970e-02 4.853997e-05 3.636119e-02 -6.504888e-02 -6.565257e-02 1.233763e-04 9.242095e-02 > Electronic dipole moment: 11 -7.900073e-04 -2.177996e-02 -2.246923e-03 2.190980e-02 -2.007999e-03 -5.535914e-02 -5.711111e-03 5.568917e-02 > Electronic dipole moment: 12 1.361731e-02 -2.122686e-02 1.580407e-03 2.526873e-02 3.461176e-02 -5.395332e-02 4.016994e-03 6.422671e-02 > Electronic dipole moment: 13 3.671330e-02 -1.839840e-02 5.349788e-03 4.141241e-02 9.331593e-02 -4.676407e-02 1.359781e-02 1.052599e-01 > Electronic dipole moment: 14 4.786569e-02 -1.504589e-02 -1.186567e-02 5.155868e-02 1.216625e-01 -3.824285e-02 -3.015952e-02 1.310491e-01 > Electronic dipole moment: 15 -1.065209e-03 -3.836523e-02 1.850554e-03 3.842460e-02 -2.707491e-03 -9.751471e-02 4.703640e-03 9.766562e-02 > Electronic dipole moment: 16 -8.019652e-03 -6.773825e-03 1.641371e-02 1.948357e-02 -2.038393e-02 -1.721735e-02 4.171950e-02 4.952230e-02 > Electronic dipole moment: 17 -3.409316e-02 -7.118885e-03 1.815009e-03 3.487572e-02 -8.665617e-02 -1.809440e-02 4.613293e-03 8.864526e-02 > Electronic dipole moment: 18 1.595780e-01 1.007587e-02 2.143530e-02 1.613262e-01 4.056070e-01 2.561032e-02 5.448311e-02 4.100504e-01 > Electronic dipole moment: 19 6.840385e-02 -5.820962e-03 2.755756e-03 6.870637e-02 1.738653e-01 -1.479541e-02 7.004434e-03 1.746342e-01 > Electronic dipole moment: 20 6.920399e-02 -1.451303e-02 -2.126946e-03 7.074139e-02 1.758990e-01 -3.688846e-02 -5.406159e-03 1.798067e-01 > Electronic dipole moment: 21 -9.181242e-02 -4.421137e-03 2.343502e-04 9.191910e-02 -2.333639e-01 -1.123741e-02 5.956590e-04 2.336351e-01 > Electronic dipole moment: 22 -5.363881e-02 -4.133218e-02 4.656884e-03 6.787604e-02 -1.363363e-01 -1.050559e-01 1.183662e-02 1.725237e-01 > Electronic dipole moment: 23 1.123622e-02 -1.466328e-02 -8.325697e-03 2.026282e-02 2.855963e-02 -3.727036e-02 -2.116181e-02 5.150295e-02 > Electronic dipole moment: 24 -1.196351e-01 -5.218914e-02 -1.267852e-02 1.311374e-01 -3.040822e-01 -1.326516e-01 -3.222558e-02 3.333180e-01 > Electronic dipole moment: 25 -6.369501e-02 -5.213135e-02 -3.394419e-03 8.237872e-02 -1.618966e-01 -1.325047e-01 -8.627755e-03 2.093859e-01 > Electronic dipole moment: 26 -5.907326e-02 -3.174241e-02 -1.888817e-02 6.967061e-02 -1.501493e-01 -8.068118e-02 -4.800894e-02 1.770851e-01 > Electronic dipole moment: 27 5.517740e-04 -2.479440e-02 -1.079094e-02 2.704646e-02 1.402470e-03 -6.302109e-02 -2.742783e-02 6.874526e-02 > Electronic dipole moment: 28 -4.121643e-02 -4.342537e-02 -6.952930e-03 6.027354e-02 -1.047617e-01 -1.103763e-01 -1.767259e-02 1.532001e-01 > Electronic dipole moment: 29 -3.349725e-02 -4.283824e-02 -6.683340e-03 5.478912e-02 -8.514154e-02 -1.088840e-01 -1.698736e-02 1.392601e-01 > Electronic dipole moment: 30 -1.155177e-02 -3.454342e-02 -8.095405e-03 3.731255e-02 -2.936168e-02 -8.780062e-02 -2.057647e-02 9.483907e-02 > Electronic dipole moment: 31 -5.741719e-03 -3.367233e-02 -7.887457e-03 3.505717e-02 -1.459400e-02 -8.558654e-02 -2.004792e-02 8.910645e-02 > Electronic dipole moment: 32 -1.272513e-02 -3.455095e-02 6.205172e-03 3.733901e-02 -3.234405e-02 -8.781978e-02 1.577198e-02 9.490631e-02 > Electronic dipole moment: 33 1.329050e-02 -4.296913e-03 -5.375901e-03 1.496666e-02 3.378108e-02 -1.092167e-02 -1.366418e-02 3.804147e-02 > Electronic dipole moment: 34 -1.360977e-01 -2.645521e-02 3.463686e-03 1.386884e-01 -3.459260e-01 -6.724246e-02 8.803813e-03 3.525108e-01 > Electronic dipole moment: 35 -7.411057e-02 5.778075e-03 -7.519894e-03 7.471487e-02 -1.883703e-01 1.468640e-02 -1.911367e-02 1.899063e-01 > Electronic dipole moment: 36 -5.572907e-02 -5.246057e-02 -2.130333e-02 7.944603e-02 -1.416492e-01 -1.333415e-01 -5.414767e-02 2.019317e-01 > Electronic dipole moment: 37 2.620849e-02 -5.334834e-02 -4.959824e-03 5.964503e-02 6.661535e-02 -1.355980e-01 -1.260662e-02 1.516026e-01 > Electronic dipole moment: 38 3.889725e-02 -4.156688e-02 -5.718730e-04 5.693091e-02 9.886696e-02 -1.056525e-01 -1.453557e-03 1.447040e-01 > Electronic dipole moment: 39 8.270884e-02 -2.864818e-02 -1.017354e-02 8.811908e-02 2.102250e-01 -7.281642e-02 -2.585856e-02 2.239764e-01 > Electronic dipole moment: 40 1.767308e-02 -5.978166e-02 1.208312e-03 6.235098e-02 4.492050e-02 -1.519499e-01 3.071225e-03 1.584804e-01 > Electronic dipole moment: 41 1.108949e-01 -2.431531e-02 -1.016115e-04 1.135294e-01 2.818668e-01 -6.180337e-02 -2.582706e-04 2.885630e-01 > Electronic dipole moment: 42 -6.258554e-02 -1.912676e-02 2.760957e-04 6.544355e-02 -1.590766e-01 -4.861538e-02 7.017654e-04 1.663410e-01 > Electronic dipole moment: 43 -1.198864e-02 -5.282635e-02 -8.583962e-03 5.484556e-02 -3.047209e-02 -1.342712e-01 -2.181826e-02 1.394035e-01 > Electronic dipole moment: 44 -1.190948e-01 -6.570906e-02 -2.888909e-02 1.390533e-01 -3.027087e-01 -1.670158e-01 -7.342875e-02 3.534383e-01 > Electronic dipole moment: 45 -3.555696e-02 -6.554332e-02 -1.221214e-02 7.556031e-02 -9.037678e-02 -1.665945e-01 -3.104017e-02 1.920552e-01 > Electronic dipole moment: 46 2.111717e-02 -4.149056e-02 -1.778481e-02 4.983674e-02 5.367451e-02 -1.054585e-01 -4.520448e-02 1.266724e-01 > Electronic dipole moment: 47 -4.523602e-02 -7.321661e-02 -6.224394e-03 8.628854e-02 -1.149785e-01 -1.860981e-01 -1.582084e-02 2.193236e-01 > Electronic dipole moment: 48 5.096272e-02 -4.037556e-02 -7.792922e-03 6.548369e-02 1.295343e-01 -1.026245e-01 -1.980764e-02 1.664430e-01 > Electronic dipole moment: 49 -1.449665e-01 -3.117734e-02 -7.156132e-03 1.484537e-01 -3.684681e-01 -7.924490e-02 -1.818908e-02 3.773318e-01 < Transition dipole moment: 0 -> 1 -2.371075e-01 -2.253536e-01 -4.334319e-02 3.299740e-01 -6.026672e-01 -5.727919e-01 -1.101674e-01 8.387105e-01 < Transition dipole moment: 0 -> 2 -4.828874e-02 -3.169802e-02 -5.113921e-02 7.714782e-02 -1.227378e-01 -8.056833e-02 -1.299829e-01 1.960902e-01 < Transition dipole moment: 0 -> 3 2.721627e-01 2.688909e-01 7.460589e-01 8.384383e-01 6.917688e-01 6.834527e-01 1.896293e+00 2.131098e+00 < Transition dipole moment: 0 -> 4 3.890871e-01 5.752886e-01 -5.648527e-01 8.952118e-01 9.889608e-01 1.462238e+00 -1.435713e+00 2.275402e+00 < Transition dipole moment: 0 -> 5 4.903614e-01 4.245854e-01 9.253117e-02 6.552016e-01 1.246375e+00 1.079189e+00 2.351908e-01 1.665357e+00 < Transition dipole moment: 0 -> 6 3.321920e-01 3.750069e-01 -2.527531e-01 5.611291e-01 8.443481e-01 9.531726e-01 -6.424344e-01 1.426248e+00 < Transition dipole moment: 0 -> 7 6.887810e-02 -3.951535e-01 -7.001816e-01 8.069355e-01 1.750707e-01 -1.004380e+00 -1.779685e+00 2.051026e+00 < Transition dipole moment: 0 -> 8 -1.615854e-01 2.208335e-02 -1.078280e+00 1.090543e+00 -4.107093e-01 5.613029e-02 -2.740714e+00 2.771885e+00 < Transition dipole moment: 0 -> 9 1.403973e+00 -5.969431e-01 -9.631095e-02 1.528646e+00 3.568544e+00 -1.517278e+00 -2.447981e-01 3.885430e+00 < Transition dipole moment: 0 -> 10 5.707607e-02 -6.053251e-03 -9.058565e-02 1.072384e-01 1.450729e-01 -1.538583e-02 -2.302458e-01 2.725729e-01 < Transition dipole moment: 0 -> 11 -1.215390e-01 1.684732e-01 -5.940653e-01 6.293397e-01 -3.089215e-01 4.282162e-01 -1.509964e+00 1.599622e+00 < Transition dipole moment: 0 -> 12 1.784741e-01 1.040110e+00 -4.086835e-03 1.055319e+00 4.536359e-01 2.643696e+00 -1.038770e-02 2.682354e+00 < Transition dipole moment: 0 -> 13 -1.159544e-01 -7.360878e-01 3.493536e-02 7.459833e-01 -2.947268e-01 -1.870949e+00 8.879686e-02 1.896101e+00 < Transition dipole moment: 0 -> 14 5.839395e-03 -2.203087e-02 7.281383e-04 2.280325e-02 1.484226e-02 -5.599690e-02 1.850743e-03 5.796008e-02 < Transition dipole moment: 0 -> 15 -4.691332e-03 -2.022269e-02 1.907470e-02 2.819238e-02 -1.192418e-02 -5.140097e-02 4.848306e-02 7.165789e-02 < Transition dipole moment: 0 -> 16 -3.126838e-03 2.588194e-02 3.145768e-03 2.625925e-02 -7.947632e-03 6.578535e-02 7.995746e-03 6.674436e-02 < Transition dipole moment: 0 -> 17 5.711916e-03 -3.891730e-02 1.923822e-02 4.378688e-02 1.451825e-02 -9.891792e-02 4.889869e-02 1.112952e-01 < Transition dipole moment: 0 -> 18 1.199478e-02 4.425001e-02 5.353468e-01 5.373064e-01 3.048770e-02 1.124723e-01 1.360716e+00 1.365697e+00 < Transition dipole moment: 0 -> 19 1.825634e-01 3.814476e-01 -6.818810e-02 4.283471e-01 4.640299e-01 9.695432e-01 -1.733169e-01 1.088750e+00 < Transition dipole moment: 0 -> 20 -4.306892e-01 3.582801e-01 3.920814e-02 5.616005e-01 -1.094703e+00 9.106573e-01 9.965716e-02 1.427446e+00 < Transition dipole moment: 0 -> 21 1.150101e-02 -9.985226e-03 -3.856874e-03 1.571157e-02 2.923265e-02 -2.537992e-02 -9.803198e-03 3.993483e-02 < Transition dipole moment: 0 -> 22 -7.581379e-03 4.043681e-03 5.521401e-03 1.021345e-02 -1.926995e-02 1.027801e-02 1.403400e-02 2.596000e-02 < Transition dipole moment: 0 -> 23 -1.115702e-02 8.629826e-03 8.752693e-05 1.410534e-02 -2.835832e-02 2.193483e-02 2.224713e-04 3.585220e-02 < Transition dipole moment: 0 -> 24 -5.007656e-03 -4.092838e-04 8.001266e-03 9.447983e-03 -1.272819e-02 -1.040296e-03 2.033719e-02 2.401438e-02 < Transition dipole moment: 0 -> 25 -2.621365e-03 1.488015e-02 -1.731713e-02 2.298202e-02 -6.662847e-03 3.782157e-02 -4.401576e-02 5.841448e-02 < Transition dipole moment: 0 -> 26 -1.127386e-03 -1.854382e-03 1.091710e-02 1.113071e-02 -2.865530e-03 -4.713370e-03 2.774849e-02 2.829145e-02 < Transition dipole moment: 0 -> 27 5.968253e-03 7.971466e-03 -4.434988e-03 1.090108e-02 1.516979e-02 2.026145e-02 -1.127262e-02 2.770777e-02 < Transition dipole moment: 0 -> 28 2.809050e-01 -2.425093e-01 -3.624038e-02 3.728696e-01 7.139894e-01 -6.163972e-01 -9.211386e-02 9.477401e-01 < Transition dipole moment: 0 -> 29 1.953785e-02 -1.270498e-02 3.565710e-02 4.259780e-02 4.966026e-02 -3.229284e-02 9.063133e-02 1.082728e-01 < Transition dipole moment: 0 -> 30 -1.401754e-03 1.682089e-02 -4.274070e-01 4.277402e-01 -3.562903e-03 4.275446e-02 -1.086360e+00 1.087207e+00 < Transition dipole moment: 0 -> 31 -1.729583e-01 -2.442495e-01 -2.894118e-02 3.006825e-01 -4.396162e-01 -6.208204e-01 -7.356117e-02 7.642589e-01 < Transition dipole moment: 0 -> 32 -5.045526e-03 3.106492e-02 8.296798e-02 8.873653e-02 -1.282445e-02 7.895918e-02 2.108836e-01 2.255458e-01 < Transition dipole moment: 0 -> 33 -1.297798e-02 -4.576221e-02 2.483969e-01 2.529103e-01 -3.298674e-02 -1.163160e-01 6.313621e-01 6.428340e-01 < Transition dipole moment: 0 -> 34 9.996846e-03 2.465913e-02 4.992451e-01 4.999537e-01 2.540945e-02 6.267728e-02 1.268955e+00 1.270756e+00 < Transition dipole moment: 0 -> 35 3.171014e-02 5.963555e-01 -8.304635e-03 5.972558e-01 8.059915e-02 1.515785e+00 -2.110828e-02 1.518073e+00 < Transition dipole moment: 0 -> 36 3.813547e-03 -1.519830e-03 -3.648201e-03 5.492030e-03 9.693072e-03 -3.863023e-03 -9.272803e-03 1.395935e-02 < Transition dipole moment: 0 -> 37 6.741703e-03 1.214486e-03 -1.530652e-03 7.019147e-03 1.713570e-02 3.086915e-03 -3.890531e-03 1.784090e-02 < Transition dipole moment: 0 -> 38 -1.335724e-03 5.245643e-03 3.600081e-03 6.500885e-03 -3.395072e-03 1.333310e-02 9.150494e-03 1.652361e-02 < Transition dipole moment: 0 -> 39 -5.550595e-03 5.129405e-03 1.094374e-01 1.096981e-01 -1.410821e-02 1.303765e-02 2.781623e-01 2.788248e-01 < Transition dipole moment: 0 -> 40 1.715960e-02 -9.191026e-02 2.764970e-03 9.353926e-02 4.361536e-02 -2.336126e-01 7.027854e-03 2.377531e-01 < Transition dipole moment: 0 -> 41 -1.130944e-01 2.057090e-03 -4.787434e-04 1.131141e-01 -2.874573e-01 5.228603e-03 -1.216845e-03 2.875074e-01 < Transition dipole moment: 0 -> 42 6.425212e-01 -1.428966e-02 -2.196573e-03 6.426838e-01 1.633126e+00 -3.632069e-02 -5.583133e-03 1.633540e+00 < Transition dipole moment: 0 -> 43 4.552042e-01 7.389876e-03 4.594167e-03 4.552874e-01 1.157014e+00 1.878320e-02 1.167721e-02 1.157225e+00 < Transition dipole moment: 0 -> 44 -1.890494e-02 2.680556e-03 1.152119e-01 1.167834e-01 -4.805158e-02 6.813295e-03 2.928396e-01 2.968340e-01 < Transition dipole moment: 0 -> 45 -6.034601e-02 1.177182e-01 -5.393748e-03 1.323946e-01 -1.533843e-01 2.992100e-01 -1.370954e-02 3.365135e-01 < Transition dipole moment: 0 -> 46 4.054016e-03 3.906134e-04 -9.642454e-04 4.185379e-03 1.030428e-02 9.928403e-04 -2.450868e-03 1.063817e-02 < Transition dipole moment: 0 -> 47 -1.186260e-02 -2.678002e-04 1.783285e-04 1.186696e-02 -3.015172e-02 -6.806804e-04 4.532660e-04 3.016281e-02 < Transition dipole moment: 0 -> 48 7.676622e-01 -3.526475e-03 2.424063e-03 7.676741e-01 1.951203e+00 -8.963408e-03 6.161356e-03 1.951233e+00 < Transition dipole moment: 0 -> 49 7.170507e-03 6.049792e-03 2.363207e-03 9.674756e-03 1.822562e-02 1.537704e-02 6.006674e-03 2.459078e-02 > Transition dipole moment: 0 -> 1 -2.346868e-01 -2.235963e-01 -5.432485e-02 3.286707e-01 -5.965144e-01 -5.683253e-01 -1.380800e-01 8.353976e-01 > Transition dipole moment: 0 -> 2 -5.583790e-02 -3.665796e-02 -5.050158e-02 8.373820e-02 -1.419258e-01 -9.317526e-02 -1.283622e-01 2.128413e-01 > Transition dipole moment: 0 -> 3 2.639742e-01 2.513881e-01 7.358211e-01 8.211645e-01 6.709555e-01 6.389650e-01 1.870271e+00 2.087192e+00 > Transition dipole moment: 0 -> 4 1.675616e-01 3.685178e-01 -5.542129e-01 6.863194e-01 4.258992e-01 9.366791e-01 -1.408669e+00 1.744450e+00 > Transition dipole moment: 0 -> 5 6.203939e-01 6.246416e-01 -1.462993e-01 8.924512e-01 1.576884e+00 1.587681e+00 -3.718557e-01 2.268385e+00 > Transition dipole moment: 0 -> 6 3.067649e-01 4.586405e-01 2.195543e-01 5.938518e-01 7.797188e-01 1.165748e+00 5.580515e-01 1.509421e+00 > Transition dipole moment: 0 -> 7 1.368251e-01 -2.649991e-01 -8.063543e-01 8.597400e-01 3.477748e-01 -6.735606e-01 -2.049549e+00 2.185241e+00 > Transition dipole moment: 0 -> 8 -1.254155e-01 1.195893e-01 -1.007323e+00 1.022121e+00 -3.187745e-01 3.039657e-01 -2.560361e+00 2.597972e+00 > Transition dipole moment: 0 -> 9 1.401566e+00 -6.022840e-01 -1.170400e-01 1.529978e+00 3.562427e+00 -1.530854e+00 -2.974860e-01 3.888817e+00 > Transition dipole moment: 0 -> 10 5.078936e-02 2.105643e-03 -8.207329e-02 9.654024e-02 1.290937e-01 5.352011e-03 -2.086095e-01 2.453809e-01 > Transition dipole moment: 0 -> 11 -1.394899e-01 1.505670e-01 -5.966866e-01 6.310013e-01 -3.545479e-01 3.827032e-01 -1.516626e+00 1.603846e+00 > Transition dipole moment: 0 -> 12 1.844736e-01 1.081995e+00 -2.886224e-02 1.097988e+00 4.688852e-01 2.750158e+00 -7.336052e-02 2.790807e+00 > Transition dipole moment: 0 -> 13 -1.031491e-01 -6.696617e-01 4.581364e-02 6.791064e-01 -2.621790e-01 -1.702111e+00 1.164467e-01 1.726117e+00 > Transition dipole moment: 0 -> 14 2.688453e-03 -1.276545e-02 -5.258485e-03 1.406543e-02 6.833366e-03 -3.244655e-02 -1.336574e-02 3.575076e-02 > Transition dipole moment: 0 -> 15 -2.944698e-03 -2.001468e-02 1.450098e-02 2.489050e-02 -7.484677e-03 -5.087224e-02 3.685783e-02 6.326535e-02 > Transition dipole moment: 0 -> 16 -1.069735e-03 2.105526e-02 9.637334e-04 2.110444e-02 -2.718997e-03 5.351715e-02 2.449567e-03 5.364214e-02 > Transition dipole moment: 0 -> 17 7.321720e-03 -4.327848e-02 1.280676e-02 4.572360e-02 1.860996e-02 -1.100029e-01 3.255154e-02 1.162178e-01 > Transition dipole moment: 0 -> 18 1.265153e-02 4.897892e-02 5.341420e-01 5.365320e-01 3.215698e-02 1.244920e-01 1.357654e+00 1.363729e+00 > Transition dipole moment: 0 -> 19 1.848598e-01 3.830866e-01 -7.638840e-02 4.321616e-01 4.698667e-01 9.737091e-01 -1.941600e-01 1.098445e+00 > Transition dipole moment: 0 -> 20 -4.290033e-01 3.575822e-01 3.988073e-02 5.599101e-01 -1.090418e+00 9.088836e-01 1.013667e-01 1.423150e+00 > Transition dipole moment: 0 -> 21 1.527927e-02 -1.112257e-02 -3.766583e-03 1.927057e-02 3.883604e-02 -2.827075e-02 -9.573701e-03 4.898091e-02 > Transition dipole moment: 0 -> 22 -8.258835e-03 3.277519e-03 6.676856e-03 1.111445e-02 -2.099187e-02 8.330623e-03 1.697088e-02 2.825011e-02 > Transition dipole moment: 0 -> 23 -1.082125e-02 1.025059e-02 5.313263e-04 1.491496e-02 -2.750487e-02 2.605440e-02 1.350497e-03 3.791007e-02 > Transition dipole moment: 0 -> 24 -4.919825e-03 1.096058e-03 5.003246e-03 7.102006e-03 -1.250495e-02 2.785902e-03 1.271698e-02 1.805150e-02 > Transition dipole moment: 0 -> 25 -1.698708e-03 1.232645e-02 -1.540455e-02 1.980220e-02 -4.317685e-03 3.133071e-02 -3.915446e-02 5.033218e-02 > Transition dipole moment: 0 -> 26 -4.464116e-04 -2.349782e-03 1.246173e-02 1.268919e-02 -1.134665e-03 -5.972552e-03 3.167457e-02 3.225271e-02 > Transition dipole moment: 0 -> 27 5.933307e-03 8.482267e-03 -4.117095e-03 1.114017e-02 1.508096e-02 2.155978e-02 -1.046461e-02 2.831550e-02 > Transition dipole moment: 0 -> 28 2.805997e-01 -2.418033e-01 -4.910261e-02 3.736524e-01 7.132133e-01 -6.146029e-01 -1.248064e-01 9.497298e-01 > Transition dipole moment: 0 -> 29 1.906533e-02 -1.425613e-02 3.574735e-02 4.294877e-02 4.845924e-02 -3.623547e-02 9.086073e-02 1.091649e-01 > Transition dipole moment: 0 -> 30 7.493421e-04 -3.096590e-02 4.227326e-01 4.238659e-01 1.904638e-03 -7.870749e-02 1.074479e+00 1.077360e+00 > Transition dipole moment: 0 -> 31 -1.732550e-01 -2.442329e-01 -4.667544e-02 3.030604e-01 -4.403703e-01 -6.207783e-01 -1.186372e-01 7.703028e-01 > Transition dipole moment: 0 -> 32 -5.492658e-03 2.423165e-02 7.420138e-02 7.825080e-02 -1.396095e-02 6.159073e-02 1.886011e-01 1.988937e-01 > Transition dipole moment: 0 -> 33 -1.320781e-02 -5.046706e-02 2.233493e-01 2.293606e-01 -3.357090e-02 -1.282745e-01 5.676974e-01 5.829765e-01 > Transition dipole moment: 0 -> 34 1.087441e-02 3.976343e-02 5.116835e-01 5.133414e-01 2.764001e-02 1.010686e-01 1.300570e+00 1.304784e+00 > Transition dipole moment: 0 -> 35 3.089347e-02 5.950132e-01 -2.251314e-02 5.962399e-01 7.852339e-02 1.512373e+00 -5.722270e-02 1.515491e+00 > Transition dipole moment: 0 -> 36 3.543621e-03 -1.101360e-03 -3.844014e-03 5.342910e-03 9.006987e-03 -2.799378e-03 -9.770510e-03 1.358032e-02 > Transition dipole moment: 0 -> 37 7.152707e-03 7.739982e-04 -8.666580e-04 7.246474e-03 1.818037e-02 1.967308e-03 -2.202825e-03 1.841870e-02 > Transition dipole moment: 0 -> 38 -2.320523e-04 4.917147e-03 4.205726e-03 6.474590e-03 -5.898183e-04 1.249814e-02 1.068989e-02 1.645677e-02 > Transition dipole moment: 0 -> 39 -7.034858e-03 7.456972e-03 1.094296e-01 1.099088e-01 -1.788083e-02 1.895374e-02 2.781425e-01 2.793603e-01 > Transition dipole moment: 0 -> 40 1.595438e-02 -9.189953e-02 4.783900e-03 9.339674e-02 4.055199e-02 -2.335853e-01 1.215946e-02 2.373909e-01 > Transition dipole moment: 0 -> 41 -1.314233e-01 2.707246e-03 -4.429654e-04 1.314520e-01 -3.340449e-01 6.881135e-03 -1.125906e-03 3.341177e-01 > Transition dipole moment: 0 -> 42 6.397699e-01 -1.348176e-02 -2.525699e-03 6.399169e-01 1.626133e+00 -3.426723e-02 -6.419687e-03 1.626507e+00 > Transition dipole moment: 0 -> 43 4.561396e-01 7.268364e-03 4.881369e-03 4.562236e-01 1.159391e+00 1.847434e-02 1.240720e-02 1.159605e+00 > Transition dipole moment: 0 -> 44 -2.260754e-02 5.125052e-03 1.153303e-01 1.176369e-01 -5.746264e-02 1.302659e-02 2.931405e-01 2.990033e-01 > Transition dipole moment: 0 -> 45 -5.805063e-02 1.176370e-01 -7.725170e-03 1.314079e-01 -1.475500e-01 2.990036e-01 -1.963543e-02 3.340056e-01 > Transition dipole moment: 0 -> 46 2.140279e-03 -4.333778e-05 -7.220455e-04 2.259208e-03 5.440048e-03 -1.101537e-04 -1.835257e-03 5.742336e-03 > Transition dipole moment: 0 -> 47 -1.425126e-02 -4.264136e-04 4.035622e-04 1.426334e-02 -3.622309e-02 -1.083835e-03 1.025753e-03 3.625381e-02 > Transition dipole moment: 0 -> 48 7.677646e-01 -3.456375e-03 2.502296e-03 7.677765e-01 1.951463e+00 -8.785231e-03 6.360204e-03 1.951494e+00 > Transition dipole moment: 0 -> 49 1.369457e-02 6.345387e-03 2.274358e-03 1.526361e-02 3.480812e-02 1.612837e-02 5.780841e-03 3.879624e-02 < Core kinetic: 4.605663e-05 1.253275e-03 < Core repulsion: 2.207267e+01 6.006326e+02 > Core kinetic: 1.325534e-02 3.606991e-01 > Core repulsion: 2.207777e+01 6.007714e+02 < (inc. core rep.): -1.225095e+01 -3.333681e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.198940e-07 5.983667e-06 > (inc. core rep.): -1.225082e+01 -3.333645e+02 > Total: -1.223757e+01 -3.330038e+02 > Error: 3.418117e-02 9.301244e-01 < Atom coordinates: 0 C 5.065673e-05 3.777851e-02 -1.777569e-06 2.680639e-05 1.999153e-02 -9.406488e-07 < Atom coordinates: 1 C 2.822818e+00 -2.833772e-02 3.778910e-03 1.493771e+00 -1.499568e-02 1.999713e-03 < Atom coordinates: 2 H -6.616174e-01 1.967683e+00 1.883866e-03 -3.501128e-01 1.041253e+00 9.968990e-04 < Atom coordinates: 3 H -6.957417e-01 -9.836488e-01 -1.738614e+00 -3.681706e-01 -5.205245e-01 -9.200352e-01 < Atom coordinates: 4 H -6.993617e-01 -9.842444e-01 1.703877e+00 -3.700862e-01 -5.208397e-01 9.016529e-01 < Atom coordinates: 5 H 3.499767e+00 9.827355e-01 -1.702224e+00 1.851997e+00 5.200412e-01 -9.007783e-01 < Atom coordinates: 6 H 3.458382e+00 9.903011e-01 1.719802e+00 1.830097e+00 5.240448e-01 9.100803e-01 < Atom coordinates: 7 H 3.515081e+00 -1.965741e+00 -3.677035e-06 1.860101e+00 -1.040225e+00 -1.945803e-06 > Atom coordinates: 0 C -1.917106e-05 3.779544e-02 -2.780192e-05 -1.014489e-05 2.000049e-02 -1.471214e-05 > Atom coordinates: 1 C 2.822861e+00 -2.835688e-02 3.160997e-03 1.493794e+00 -1.500582e-02 1.672728e-03 > Atom coordinates: 2 H -6.613571e-01 1.967659e+00 1.902697e-03 -3.499751e-01 1.041240e+00 1.006864e-03 > Atom coordinates: 3 H -6.957975e-01 -9.836206e-01 -1.738535e+00 -3.682002e-01 -5.205096e-01 -9.199928e-01 > Atom coordinates: 4 H -6.992234e-01 -9.842393e-01 1.703876e+00 -3.700131e-01 -5.208370e-01 9.016524e-01 > Atom coordinates: 5 H 3.499841e+00 9.827545e-01 -1.694613e+00 1.852036e+00 5.200513e-01 -8.967504e-01 > Atom coordinates: 6 H 3.458337e+00 9.902595e-01 1.719755e+00 1.830073e+00 5.240228e-01 9.100550e-01 > Atom coordinates: 7 H 3.515038e+00 -1.965701e+00 1.058869e-05 1.860078e+00 -1.040204e+00 5.603293e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008516e-03 9.966516e-04 7.459748e-01 2.121215e-03 5.274053e-04 < Atom momenta: 0 C 4.290979e-03 -1.355506e-03 -1.505490e-04 3.575402e-01 -1.129458e-01 -1.254430e-02 < Atom momenta: 1 C -4.621190e-03 6.918095e-04 -4.589674e-05 -3.850546e-01 5.764412e-02 -3.824285e-03 < Atom momenta: 2 H -1.514661e-03 2.052529e-03 -4.162049e-05 -1.262071e-01 1.710243e-01 -3.467973e-03 < Atom momenta: 3 H -9.484782e-04 -3.289458e-04 -4.714879e-04 -7.903070e-02 -2.740898e-02 -3.928611e-02 < Atom momenta: 4 H -1.157999e-03 -5.325334e-04 7.101111e-04 -9.648874e-02 -4.437264e-02 5.916908e-02 < Atom momenta: 5 H 1.299838e-03 5.527927e-04 -1.051253e-03 1.083073e-01 4.606073e-02 -8.759427e-02 < Atom momenta: 6 H 1.302163e-03 6.007450e-04 1.076825e-03 1.085010e-01 5.005629e-02 8.972504e-02 < Atom momenta: 7 H 1.349348e-03 -1.680890e-03 -2.612927e-05 1.124327e-01 -1.400580e-01 -2.177187e-03 > Atom momenta: 0 C 1.333301e-03 -6.391677e-04 -1.252670e-03 1.110956e-01 -5.325781e-02 -1.043771e-01 > Atom momenta: 1 C -2.836141e-03 -1.280257e-04 -8.053511e-02 -2.363177e-01 -1.066757e-02 -6.710483e+00 > Atom momenta: 2 H 2.558059e-04 1.968288e-03 2.565546e-05 2.131469e-02 1.640050e-01 2.137708e-03 > Atom momenta: 3 H -1.992195e-03 -2.301931e-04 -1.878086e-04 -1.659970e-01 -1.918054e-02 -1.564891e-02 > Atom momenta: 4 H -6.673266e-04 -5.150153e-04 7.071661e-04 -5.560412e-02 -4.291298e-02 5.892369e-02 > Atom momenta: 5 H 1.569889e-03 6.322097e-04 8.030320e-02 1.308090e-01 5.267804e-02 6.691159e+00 > Atom momenta: 6 H 1.140644e-03 4.535559e-04 9.126838e-04 9.504264e-02 3.779195e-02 7.604818e-02 > Atom momenta: 7 H 1.196022e-03 -1.541652e-03 2.688622e-05 9.965699e-02 -1.284561e-01 2.240259e-03 < Energy of MO: 0 occ -1.315515e+00 -3.579728e+01 < Energy of MO: 1 occ -9.011272e-01 -2.452111e+01 < Energy of MO: 2 occ -5.664476e-01 -1.541395e+01 < Energy of MO: 3 occ -5.600549e-01 -1.523999e+01 < Energy of MO: 4 occ -4.863214e-01 -1.323358e+01 < Energy of MO: 5 occ -4.691908e-01 -1.276743e+01 < Energy of MO: 6 occ -4.631158e-01 -1.260212e+01 < Energy of MO: 7 unocc 1.376045e-01 3.744438e+00 < Energy of MO: 8 unocc 1.424707e-01 3.876857e+00 < Energy of MO: 9 unocc 1.581559e-01 4.303677e+00 < Energy of MO: 10 unocc 1.722278e-01 4.686594e+00 < Energy of MO: 11 unocc 1.779755e-01 4.842998e+00 < Energy of MO: 12 unocc 2.128820e-01 5.792860e+00 < Energy of MO: 13 unocc 2.198193e-01 5.981635e+00 > Energy of MO: 0 occ -1.316167e+00 -3.581503e+01 > Energy of MO: 1 occ -9.018352e-01 -2.454038e+01 > Energy of MO: 2 occ -5.667379e-01 -1.542185e+01 > Energy of MO: 3 occ -5.601766e-01 -1.524330e+01 > Energy of MO: 4 occ -4.863573e-01 -1.323456e+01 > Energy of MO: 5 occ -4.696164e-01 -1.277901e+01 > Energy of MO: 6 occ -4.631780e-01 -1.260381e+01 > Energy of MO: 7 unocc 1.377513e-01 3.748432e+00 > Energy of MO: 8 unocc 1.428368e-01 3.886818e+00 > Energy of MO: 9 unocc 1.582281e-01 4.305641e+00 > Energy of MO: 10 unocc 1.723866e-01 4.690917e+00 > Energy of MO: 11 unocc 1.782425e-01 4.850263e+00 > Energy of MO: 12 unocc 2.132308e-01 5.802352e+00 > Energy of MO: 13 unocc 2.202018e-01 5.992043e+00 < Electronic energy(SCF): -1.255206e+01 -3.415617e+02 > Electronic energy(SCF): -1.255203e+01 -3.415608e+02 < Core repulsion energy: 2.207178e+01 6.006086e+02 > Core repulsion energy: 2.208189e+01 6.008836e+02 < Total Dipole moment(SCF): -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 > Total Dipole moment(SCF): -3.595268e-02 -3.783143e-02 -8.421651e-03 5.286527e-02 -9.138263e-02 -9.615793e-02 -2.140570e-02 1.343701e-01 < Electronic Dipole moment(SCF): 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 > Electronic Dipole moment(SCF): -8.612056e-03 -2.663085e-02 -4.494243e-03 2.834728e-02 -2.188967e-02 -6.768889e-02 -1.142323e-02 7.205161e-02 < Core Dipole moment: -2.763203e-02 -1.122525e-02 -1.411175e-02 3.299510e-02 -7.023363e-02 -2.853174e-02 -3.586849e-02 8.386520e-02 > Core Dipole moment: -2.734063e-02 -1.120058e-02 -3.927408e-03 2.980583e-02 -6.949296e-02 -2.846903e-02 -9.982477e-03 7.575888e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051205e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158551e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.400873e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.287295e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.760019e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.526350e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.926087e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.462105e-03 > Mulliken charge(SCF): 0 0 C 4.000000e+00 1.056451e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 1.180793e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.174313e-04 > Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.342161e-03 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.695851e-03 > Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.242818e-03 > Mulliken charge(SCF): 0 6 H 1.000000e+00 -6.484380e-03 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.475342e-03 < Heats of formation: -2.739430e-02 -1.719018e+01 > Heats of formation: -2.736276e-02 -1.717039e+01 < Excitation energies: 1 3.010710e-01 8.192625e+00 6.654249e-01 (6 -> 7) < Excitation energies: 2 3.325904e-01 9.050319e+00 5.828459e-01 (5 -> 7) < Excitation energies: 3 3.369133e-01 9.167951e+00 3.889665e-01 (6 -> 10) < Excitation energies: 4 3.393148e-01 9.233299e+00 5.015958e-01 (6 -> 8) < Excitation energies: 5 3.395537e-01 9.239801e+00 3.811474e-01 (6 -> 9) < Excitation energies: 6 3.411991e-01 9.284575e+00 -5.509275e-01 (6 -> 10) < Excitation energies: 7 3.418496e-01 9.302275e+00 5.517316e-01 (5 -> 9) < Excitation energies: 8 3.422905e-01 9.314272e+00 5.915704e-01 (5 -> 7) < Excitation energies: 9 3.479528e-01 9.468353e+00 5.734597e-01 (4 -> 9) < Excitation energies: 10 3.515388e-01 9.565934e+00 -6.614796e-01 (5 -> 11) < Excitation energies: 11 3.552888e-01 9.667977e+00 7.317426e-01 (4 -> 7) < Excitation energies: 12 3.586201e-01 9.758627e+00 -4.530962e-01 (5 -> 9) < Excitation energies: 13 3.590621e-01 9.770655e+00 5.143855e-01 (6 -> 11) < Excitation energies: 14 3.736894e-01 1.016869e+01 8.959990e-01 (4 -> 10) < Excitation energies: 15 3.739963e-01 1.017704e+01 7.632620e-01 (4 -> 11) < Excitation energies: 16 3.933526e-01 1.070376e+01 6.733482e-01 (6 -> 12) < Excitation energies: 17 3.946862e-01 1.074004e+01 6.324900e-01 (5 -> 12) < Excitation energies: 18 4.019588e-01 1.093794e+01 8.510198e-01 (6 -> 13) < Excitation energies: 19 4.068242e-01 1.107034e+01 8.012488e-01 (5 -> 13) < Excitation energies: 20 4.128748e-01 1.123499e+01 -7.989486e-01 (4 -> 13) < Excitation energies: 21 4.332449e-01 1.178929e+01 8.820499e-01 (4 -> 12) < Excitation energies: 22 4.489818e-01 1.221751e+01 6.682014e-01 (3 -> 9) < Excitation energies: 23 4.536342e-01 1.234411e+01 6.164759e-01 (2 -> 9) < Excitation energies: 24 4.593049e-01 1.249842e+01 8.473817e-01 (3 -> 7) < Excitation energies: 25 4.625092e-01 1.258562e+01 7.267439e-01 (3 -> 8) < Excitation energies: 26 4.650840e-01 1.265568e+01 7.654068e-01 (2 -> 7) < Excitation energies: 27 4.720175e-01 1.284435e+01 8.042109e-01 (2 -> 8) < Excitation energies: 28 4.817098e-01 1.310810e+01 9.093067e-01 (3 -> 10) < Excitation energies: 29 4.851622e-01 1.320204e+01 7.020913e-01 (3 -> 11) < Excitation energies: 30 4.907554e-01 1.335424e+01 7.015283e-01 (2 -> 10) < Excitation energies: 31 4.942875e-01 1.345035e+01 9.211574e-01 (2 -> 11) < Excitation energies: 32 5.277062e-01 1.435973e+01 8.142244e-01 (3 -> 13) < Excitation energies: 33 5.343456e-01 1.454040e+01 7.141593e-01 (2 -> 13) < Excitation energies: 34 5.357506e-01 1.457863e+01 8.323921e-01 (3 -> 12) < Excitation energies: 35 5.417311e-01 1.474137e+01 8.995424e-01 (2 -> 12) < Excitation energies: 36 7.736404e-01 2.105199e+01 9.867500e-01 (1 -> 7) < Excitation energies: 37 7.772104e-01 2.114914e+01 9.812240e-01 (1 -> 8) < Excitation energies: 38 7.958564e-01 2.165653e+01 9.737862e-01 (1 -> 9) < Excitation energies: 39 8.067753e-01 2.195365e+01 9.853436e-01 (1 -> 10) < Excitation energies: 40 8.109723e-01 2.206786e+01 9.827523e-01 (1 -> 11) < Excitation energies: 41 8.523165e-01 2.319290e+01 9.444367e-01 (1 -> 13) < Excitation energies: 42 8.578107e-01 2.334240e+01 9.498008e-01 (1 -> 12) < Excitation energies: 43 1.156800e+00 3.147839e+01 8.523071e-01 (0 -> 9) < Excitation energies: 44 1.182073e+00 3.216610e+01 9.879911e-01 (0 -> 7) < Excitation energies: 45 1.187202e+00 3.230567e+01 9.455513e-01 (0 -> 8) < Excitation energies: 46 1.208934e+00 3.289704e+01 9.933240e-01 (0 -> 10) < Excitation energies: 47 1.214303e+00 3.304313e+01 9.924044e-01 (0 -> 11) < Excitation energies: 48 1.251769e+00 3.406264e+01 8.964419e-01 (0 -> 13) < Excitation energies: 49 1.264332e+00 3.440451e+01 9.869952e-01 (0 -> 12) > Excitation energies: 1 3.013001e-01 8.198859e+00 6.670343e-01 (6 -> 7) > Excitation energies: 2 3.329233e-01 9.059377e+00 5.689573e-01 (5 -> 7) > Excitation energies: 3 3.368851e-01 9.167185e+00 4.469851e-01 (6 -> 10) > Excitation energies: 4 3.393228e-01 9.233518e+00 5.448616e-01 (6 -> 8) > Excitation energies: 5 3.396876e-01 9.243443e+00 -4.106171e-01 (6 -> 7) > Excitation energies: 6 3.416944e-01 9.298053e+00 4.980389e-01 (6 -> 10) > Excitation energies: 7 3.423285e-01 9.315308e+00 5.828759e-01 (5 -> 9) > Excitation energies: 8 3.428820e-01 9.330370e+00 5.610385e-01 (5 -> 7) > Excitation energies: 9 3.479903e-01 9.469374e+00 5.720119e-01 (4 -> 9) > Excitation energies: 10 3.516680e-01 9.569450e+00 -6.580572e-01 (5 -> 11) > Excitation energies: 11 3.554807e-01 9.673200e+00 7.247991e-01 (4 -> 7) > Excitation energies: 12 3.590259e-01 9.769669e+00 -4.946361e-01 (5 -> 9) > Excitation energies: 13 3.593401e-01 9.778219e+00 5.652068e-01 (6 -> 11) > Excitation energies: 14 3.738804e-01 1.017388e+01 9.606082e-01 (4 -> 10) > Excitation energies: 15 3.742918e-01 1.018508e+01 8.220720e-01 (4 -> 11) > Excitation energies: 16 3.935713e-01 1.070970e+01 6.722602e-01 (6 -> 12) > Excitation energies: 17 3.951778e-01 1.075342e+01 6.355859e-01 (5 -> 12) > Excitation energies: 18 4.022093e-01 1.094476e+01 8.456072e-01 (6 -> 13) > Excitation energies: 19 4.073371e-01 1.108430e+01 7.975474e-01 (5 -> 13) > Excitation energies: 20 4.133181e-01 1.124705e+01 -7.888506e-01 (4 -> 13) > Excitation energies: 21 4.337462e-01 1.180293e+01 8.746307e-01 (4 -> 12) > Excitation energies: 22 4.491226e-01 1.222134e+01 6.706715e-01 (3 -> 9) > Excitation energies: 23 4.539530e-01 1.235279e+01 6.175342e-01 (2 -> 9) > Excitation energies: 24 4.595782e-01 1.250586e+01 8.460300e-01 (3 -> 7) > Excitation energies: 25 4.628788e-01 1.259567e+01 7.425417e-01 (3 -> 8) > Excitation energies: 26 4.655825e-01 1.266925e+01 7.660397e-01 (2 -> 7) > Excitation energies: 27 4.725005e-01 1.285749e+01 8.092623e-01 (2 -> 8) > Excitation energies: 28 4.819389e-01 1.311433e+01 9.097582e-01 (3 -> 10) > Excitation energies: 29 4.854846e-01 1.321081e+01 7.079244e-01 (3 -> 11) > Excitation energies: 30 4.911298e-01 1.336443e+01 -7.074893e-01 (2 -> 10) > Excitation energies: 31 4.947585e-01 1.346317e+01 9.211214e-01 (2 -> 11) > Excitation energies: 32 5.282772e-01 1.437527e+01 -8.142739e-01 (3 -> 13) > Excitation energies: 33 5.351593e-01 1.456254e+01 7.407427e-01 (2 -> 13) > Excitation energies: 34 5.360087e-01 1.458566e+01 8.748916e-01 (3 -> 12) > Excitation energies: 35 5.424406e-01 1.476068e+01 8.854025e-01 (2 -> 12) > Excitation energies: 36 7.744089e-01 2.107291e+01 9.862875e-01 (1 -> 7) > Excitation energies: 37 7.781180e-01 2.117384e+01 9.816448e-01 (1 -> 8) > Excitation energies: 38 7.965531e-01 2.167549e+01 9.743859e-01 (1 -> 9) > Excitation energies: 39 8.075464e-01 2.197463e+01 9.850726e-01 (1 -> 10) > Excitation energies: 40 8.118368e-01 2.209138e+01 9.826310e-01 (1 -> 11) > Excitation energies: 41 8.531373e-01 2.321523e+01 9.124125e-01 (1 -> 13) > Excitation energies: 42 8.589533e-01 2.337350e+01 9.177733e-01 (1 -> 12) > Excitation energies: 43 1.157486e+00 3.149705e+01 8.554634e-01 (0 -> 9) > Excitation energies: 44 1.182881e+00 3.218809e+01 9.843364e-01 (0 -> 7) > Excitation energies: 45 1.188064e+00 3.232912e+01 9.488110e-01 (0 -> 8) > Excitation energies: 46 1.209694e+00 3.291771e+01 9.929501e-01 (0 -> 10) > Excitation energies: 47 1.215174e+00 3.306684e+01 9.921806e-01 (0 -> 11) > Excitation energies: 48 1.252786e+00 3.409031e+01 8.899859e-01 (0 -> 13) > Excitation energies: 49 1.265368e+00 3.443270e+01 9.787970e-01 (0 -> 12) < Total dipole moment: 0 -1.979066e-02 -3.177846e-02 -1.216642e-02 3.936449e-02 -5.030285e-02 -8.077281e-02 -3.092396e-02 1.000546e-01 < Total dipole moment: 1 -5.862152e-03 -2.757104e-02 -7.654681e-03 2.920824e-02 -1.490011e-02 -7.007861e-02 -1.945626e-02 7.423995e-02 < Total dipole moment: 2 3.459692e-03 -2.389844e-02 -5.269467e-03 2.471583e-02 8.793661e-03 -6.074379e-02 -1.339365e-02 6.282139e-02 < Total dipole moment: 3 3.646042e-02 -1.852987e-02 2.108973e-03 4.095322e-02 9.267317e-02 -4.709823e-02 5.360477e-03 1.040927e-01 < Total dipole moment: 4 3.769666e-02 -2.078734e-02 4.991730e-04 4.305114e-02 9.581536e-02 -5.283615e-02 1.268771e-03 1.094251e-01 < Total dipole moment: 5 1.363634e-02 -2.221402e-02 -2.497777e-03 2.618495e-02 3.466013e-02 -5.646242e-02 -6.348718e-03 6.655551e-02 < Total dipole moment: 6 2.669818e-02 -1.903779e-02 -1.511589e-03 3.282553e-02 6.786001e-02 -4.838925e-02 -3.842076e-03 8.343418e-02 < Total dipole moment: 7 -8.078554e-03 -2.934024e-02 -7.645731e-03 3.137786e-02 -2.053364e-02 -7.457547e-02 -1.943351e-02 7.975458e-02 < Total dipole moment: 8 -3.660181e-02 -2.818682e-02 -1.254491e-02 4.787028e-02 -9.303254e-02 -7.164376e-02 -3.188598e-02 1.216741e-01 < Total dipole moment: 9 3.630141e-03 -3.379294e-02 -1.427652e-02 3.686407e-02 9.226900e-03 -8.589310e-02 -3.628729e-02 9.369913e-02 < Total dipole moment: 10 -4.573794e-02 -3.410980e-02 -8.685010e-03 5.771367e-02 -1.162543e-01 -8.669848e-02 -2.207510e-02 1.466935e-01 < Total dipole moment: 11 -1.775793e-02 -2.997098e-02 -1.310567e-02 3.722046e-02 -4.513616e-02 -7.617866e-02 -3.331130e-02 9.460499e-02 < Total dipole moment: 12 -3.449123e-03 -2.891576e-02 -6.903560e-03 2.992786e-02 -8.766798e-03 -7.349655e-02 -1.754710e-02 7.606905e-02 < Total dipole moment: 13 1.029554e-02 -2.680415e-02 -3.983562e-03 2.898843e-02 2.616866e-02 -6.812936e-02 -1.012521e-02 7.368126e-02 < Total dipole moment: 14 2.075897e-02 -2.666434e-02 -2.034826e-02 3.944583e-02 5.276405e-02 -6.777400e-02 -5.172012e-02 1.002613e-01 < Total dipole moment: 15 -1.952765e-02 -4.396468e-02 -8.489011e-03 4.884962e-02 -4.963433e-02 -1.117471e-01 -2.157692e-02 1.241634e-01 < Total dipole moment: 16 -1.873665e-02 -1.602201e-02 8.089533e-03 2.594624e-02 -4.762383e-02 -4.072389e-02 2.056155e-02 6.594878e-02 < Total dipole moment: 17 -4.622567e-02 -1.646663e-02 -6.934099e-03 4.955850e-02 -1.174940e-01 -4.185402e-02 -1.762472e-02 1.259652e-01 < Total dipole moment: 18 1.233160e-01 1.052924e-03 1.499870e-02 1.242293e-01 3.134382e-01 2.676266e-03 3.812289e-02 3.157594e-01 < Total dipole moment: 19 3.072294e-02 -1.460414e-02 -3.359451e-03 3.418283e-02 7.808994e-02 -3.712003e-02 -8.538875e-03 8.688410e-02 < Total dipole moment: 20 3.614953e-02 -2.361665e-02 -1.134890e-02 4.464675e-02 9.188295e-02 -6.002755e-02 -2.884603e-02 1.134807e-01 < Total dipole moment: 21 -9.651867e-02 -1.530723e-02 -9.036596e-03 9.814186e-02 -2.453260e-01 -3.890711e-02 -2.296874e-02 2.494518e-01 < Total dipole moment: 22 -7.054774e-02 -4.910810e-02 -6.033686e-03 8.616841e-02 -1.793145e-01 -1.248204e-01 -1.533610e-02 2.190183e-01 < Total dipole moment: 23 -6.236869e-03 -2.320539e-02 -2.122218e-02 3.205885e-02 -1.585254e-02 -5.898224e-02 -5.394141e-02 8.148548e-02 < Total dipole moment: 24 -1.323387e-01 -5.941051e-02 -2.482682e-02 1.471717e-01 -3.363714e-01 -1.510065e-01 -6.310350e-02 3.740732e-01 < Total dipole moment: 25 -7.604935e-02 -5.839202e-02 -1.697154e-02 9.737127e-02 -1.932982e-01 -1.484178e-01 -4.313737e-02 2.474931e-01 < Total dipole moment: 26 -7.257824e-02 -3.985523e-02 -3.262618e-02 8.899724e-02 -1.844755e-01 -1.013019e-01 -8.292750e-02 2.262085e-01 < Total dipole moment: 27 -1.258672e-02 -3.232305e-02 -2.578118e-02 4.321891e-02 -3.199225e-02 -8.215702e-02 -6.552924e-02 1.098515e-01 < Total dipole moment: 28 -5.889828e-02 -5.104615e-02 -1.771969e-02 7.992937e-02 -1.497045e-01 -1.297464e-01 -4.503897e-02 2.031602e-01 < Total dipole moment: 29 -5.003752e-02 -5.007569e-02 -1.861670e-02 7.319774e-02 -1.271827e-01 -1.272797e-01 -4.731894e-02 1.860501e-01 < Total dipole moment: 30 -3.019117e-02 -4.263665e-02 -1.986805e-02 5.589392e-02 -7.673831e-02 -1.083716e-01 -5.049955e-02 1.420682e-01 < Total dipole moment: 31 -2.390037e-02 -4.146020e-02 -2.071534e-02 5.214692e-02 -6.074870e-02 -1.053813e-01 -5.265314e-02 1.325443e-01 < Total dipole moment: 32 -3.989862e-02 -4.267973e-02 -3.160528e-03 5.851023e-02 -1.014122e-01 -1.084811e-01 -8.033262e-03 1.487182e-01 < Total dipole moment: 33 -1.356872e-02 -1.489262e-02 -1.603383e-02 2.574847e-02 -3.448824e-02 -3.785326e-02 -4.075394e-02 6.544610e-02 < Total dipole moment: 34 -1.318790e-01 -3.487962e-02 -7.519173e-03 1.366206e-01 -3.352030e-01 -8.865516e-02 -1.911183e-02 3.472550e-01 < Total dipole moment: 35 -7.878346e-02 -4.831839e-03 -1.976526e-02 8.136858e-02 -2.002476e-01 -1.228131e-02 -5.023828e-02 2.068183e-01 < Total dipole moment: 36 -7.199035e-02 -5.773334e-02 -3.650414e-02 9.923861e-02 -1.829812e-01 -1.467435e-01 -9.278430e-02 2.522394e-01 < Total dipole moment: 37 1.068563e-02 -5.787338e-02 -2.167706e-02 6.271687e-02 2.716018e-02 -1.470995e-01 -5.509761e-02 1.594104e-01 < Total dipole moment: 38 1.993217e-02 -4.696342e-02 -1.502158e-02 5.318367e-02 5.066254e-02 -1.193691e-01 -3.818106e-02 1.351794e-01 < Total dipole moment: 39 5.885768e-02 -3.493244e-02 -2.299839e-02 7.220407e-02 1.496013e-01 -8.878943e-02 -5.845609e-02 1.835245e-01 < Total dipole moment: 40 -5.465658e-03 -6.488463e-02 -1.130891e-02 6.608918e-02 -1.389232e-02 -1.649203e-01 -2.874438e-02 1.679820e-01 < Total dipole moment: 41 7.793492e-02 -3.103759e-02 -1.157518e-02 8.468275e-02 1.980909e-01 -7.888969e-02 -2.942117e-02 2.152421e-01 < Total dipole moment: 42 -7.214782e-02 -2.713728e-02 -1.232360e-02 7.806159e-02 -1.833815e-01 -6.897611e-02 -3.132347e-02 1.984128e-01 < Total dipole moment: 43 -2.633547e-02 -5.888711e-02 -2.218945e-02 6.821746e-02 -6.693811e-02 -1.496761e-01 -5.639998e-02 1.733915e-01 < Total dipole moment: 44 -1.281810e-01 -7.152960e-02 -4.371872e-02 1.531606e-01 -3.258036e-01 -1.818102e-01 -1.111219e-01 3.892955e-01 < Total dipole moment: 45 -4.384981e-02 -7.062702e-02 -2.830603e-02 8.781920e-02 -1.114551e-01 -1.795160e-01 -7.194676e-02 2.232142e-01 < Total dipole moment: 46 4.636871e-03 -4.831849e-02 -3.013841e-02 5.713581e-02 1.178575e-02 -1.228134e-01 -7.660422e-02 1.452248e-01 < Total dipole moment: 47 -6.109137e-02 -7.884176e-02 -1.824222e-02 1.013951e-01 -1.552788e-01 -2.003958e-01 -4.636711e-02 2.577206e-01 < Total dipole moment: 48 2.142846e-02 -4.726004e-02 -1.917830e-02 5.532176e-02 5.446572e-02 -1.201231e-01 -4.874639e-02 1.406139e-01 < Total dipole moment: 49 -1.395249e-01 -4.001911e-02 -1.937898e-02 1.464386e-01 -3.546369e-01 -1.017184e-01 -4.925646e-02 3.722099e-01 > Total dipole moment: 0 -3.595268e-02 -3.783143e-02 -8.421651e-03 5.286527e-02 -9.138263e-02 -9.615793e-02 -2.140570e-02 1.343701e-01 > Total dipole moment: 1 -2.227823e-02 -3.443482e-02 -5.994120e-03 4.144884e-02 -5.662562e-02 -8.752461e-02 -1.523554e-02 1.053525e-01 > Total dipole moment: 2 -8.863227e-03 -3.032090e-02 -4.024299e-03 3.184507e-02 -2.252808e-02 -7.706805e-02 -1.022875e-02 8.094211e-02 > Total dipole moment: 3 2.433680e-02 -2.324906e-02 1.830165e-03 3.370680e-02 6.185799e-02 -5.909322e-02 4.651815e-03 8.567415e-02 > Total dipole moment: 4 4.345079e-02 -2.438677e-02 5.092717e-03 5.008615e-02 1.104409e-01 -6.198501e-02 1.294440e-02 1.273063e-01 > Total dipole moment: 5 -1.880357e-02 -3.113433e-02 -7.416966e-03 3.712051e-02 -4.779392e-02 -7.913559e-02 -1.885205e-02 9.435093e-02 > Total dipole moment: 6 -2.350914e-04 -2.733082e-02 -4.792007e-03 2.774874e-02 -5.975429e-04 -6.946804e-02 -1.218007e-02 7.053028e-02 > Total dipole moment: 7 -1.387006e-02 -3.508134e-02 -5.461836e-03 3.811706e-02 -3.525418e-02 -8.916788e-02 -1.388261e-02 9.688393e-02 > Total dipole moment: 8 -4.491705e-02 -3.460355e-02 -1.174113e-02 5.790338e-02 -1.141678e-01 -8.795346e-02 -2.984299e-02 1.471757e-01 > Total dipole moment: 9 -6.073300e-03 -3.954675e-02 -1.028693e-02 4.131164e-02 -1.543679e-02 -1.005178e-01 -2.614677e-02 1.050037e-01 > Total dipole moment: 10 -5.944119e-02 -3.995974e-02 -9.212734e-03 7.221434e-02 -1.510845e-01 -1.015675e-01 -2.341644e-02 1.835506e-01 > Total dipole moment: 11 -3.815289e-02 -3.597351e-02 -9.372404e-03 5.326892e-02 -9.697499e-02 -9.143555e-02 -2.382228e-02 1.353961e-01 > Total dipole moment: 12 -2.315750e-02 -3.579672e-02 -7.424989e-03 4.327592e-02 -5.886050e-02 -9.098620e-02 -1.887244e-02 1.099964e-01 > Total dipole moment: 13 7.401968e-03 -3.263210e-02 -3.816366e-03 3.367800e-02 1.881393e-02 -8.294253e-02 -9.700236e-03 8.560094e-02 > Total dipole moment: 14 1.445077e-02 -2.822074e-02 -1.965646e-02 3.730431e-02 3.673021e-02 -7.172998e-02 -4.996175e-02 9.481811e-02 > Total dipole moment: 15 -3.140271e-02 -5.290767e-02 -7.475543e-03 6.197770e-02 -7.981774e-02 -1.344779e-01 -1.900094e-02 1.575316e-01 > Total dipole moment: 16 -5.213454e-02 -2.010825e-02 6.871987e-03 5.629899e-02 -1.325128e-01 -5.111009e-02 1.746685e-02 1.430978e-01 > Total dipole moment: 17 -7.668846e-02 -2.027266e-02 -7.368865e-03 7.966430e-02 -1.949227e-01 -5.152798e-02 -1.872979e-02 2.024865e-01 > Total dipole moment: 18 1.397571e-01 -3.422595e-03 9.916392e-03 1.401503e-01 3.552273e-01 -8.699370e-03 2.520496e-02 3.562266e-01 > Total dipole moment: 19 5.164472e-02 -1.932470e-02 -9.328069e-03 5.592526e-02 1.312678e-01 -4.911850e-02 -2.370959e-02 1.421478e-01 > Total dipole moment: 20 4.671173e-02 -2.775800e-02 -1.105186e-02 5.544940e-02 1.187294e-01 -7.055380e-02 -2.809104e-02 1.409383e-01 > Total dipole moment: 21 -1.404367e-01 -1.621801e-02 -8.437485e-03 1.416216e-01 -3.569545e-01 -4.122207e-02 -2.144595e-02 3.599662e-01 > Total dipole moment: 22 -9.086345e-02 -5.587936e-02 -2.754675e-03 1.067064e-01 -2.309519e-01 -1.420312e-01 -7.001687e-03 2.712207e-01 > Total dipole moment: 23 -2.707543e-02 -2.856679e-02 -1.341787e-02 4.158340e-02 -6.881889e-02 -7.260954e-02 -3.410483e-02 1.056945e-01 > Total dipole moment: 24 -1.599404e-01 -6.708091e-02 -1.869068e-02 1.744423e-01 -4.065279e-01 -1.705027e-01 -4.750698e-02 4.433882e-01 > Total dipole moment: 25 -1.058815e-01 -6.821891e-02 -7.816226e-03 1.261975e-01 -2.691241e-01 -1.733952e-01 -1.986687e-02 3.207622e-01 > Total dipole moment: 26 -1.000387e-01 -4.588608e-02 -2.310347e-02 1.124591e-01 -2.542730e-01 -1.166308e-01 -5.872317e-02 2.858425e-01 > Total dipole moment: 27 -4.241466e-02 -3.976302e-02 -1.362553e-02 5.971395e-02 -1.078073e-01 -1.010675e-01 -3.463266e-02 1.517778e-01 > Total dipole moment: 28 -7.786629e-02 -5.814612e-02 -1.420135e-02 9.821308e-02 -1.979164e-01 -1.477927e-01 -3.609623e-02 2.496328e-01 > Total dipole moment: 29 -7.162559e-02 -5.797029e-02 -1.272172e-02 9.301947e-02 -1.820541e-01 -1.473458e-01 -3.233540e-02 2.364320e-01 > Total dipole moment: 30 -4.806207e-02 -4.884670e-02 -1.421657e-02 6.998624e-02 -1.221616e-01 -1.241560e-01 -3.613494e-02 1.778873e-01 > Total dipole moment: 31 -4.286028e-02 -4.827962e-02 -1.291589e-02 6.583878e-02 -1.089400e-01 -1.227146e-01 -3.282892e-02 1.673455e-01 > Total dipole moment: 32 -4.015039e-02 -4.867927e-02 -2.582771e-03 6.315375e-02 -1.020521e-01 -1.237304e-01 -6.564749e-03 1.605208e-01 > Total dipole moment: 33 -1.008728e-02 -1.549603e-02 -1.280090e-02 2.248873e-02 -2.563932e-02 -3.938699e-02 -3.253664e-02 5.716067e-02 > Total dipole moment: 34 -1.999409e-01 -4.109538e-02 -3.418896e-03 2.041492e-01 -5.081992e-01 -1.044541e-01 -8.689969e-03 5.188956e-01 > Total dipole moment: 35 -1.235292e-01 -6.275724e-03 -1.315314e-02 1.243859e-01 -3.139800e-01 -1.595130e-02 -3.343195e-02 3.161575e-01 > Total dipole moment: 36 -9.281937e-02 -6.928471e-02 -2.423847e-02 1.183356e-01 -2.359234e-01 -1.761042e-01 -6.160806e-02 3.007791e-01 > Total dipole moment: 37 -1.372268e-02 -7.122084e-02 -6.092770e-03 7.278628e-02 -3.487958e-02 -1.810254e-01 -1.548628e-02 1.850043e-01 > Total dipole moment: 38 2.984797e-03 -5.848010e-02 -4.062315e-03 5.869697e-02 7.586599e-03 -1.486416e-01 -1.032538e-02 1.491928e-01 > Total dipole moment: 39 5.107524e-02 -4.479777e-02 -1.522065e-02 6.962175e-02 1.298203e-01 -1.138646e-01 -3.868704e-02 1.769609e-01 > Total dipole moment: 40 -1.334754e-02 -7.697008e-02 -4.196617e-03 7.823146e-02 -3.392607e-02 -1.956385e-01 -1.066674e-02 1.988446e-01 > Total dipole moment: 41 8.560547e-02 -3.972286e-02 -6.620322e-03 9.460460e-02 2.175874e-01 -1.009654e-01 -1.682718e-02 2.404610e-01 > Total dipole moment: 42 -1.042209e-01 -3.376375e-02 -5.093747e-03 1.096720e-01 -2.649032e-01 -8.581892e-02 -1.294702e-02 2.787584e-01 > Total dipole moment: 43 -5.276900e-02 -6.903418e-02 -1.290609e-02 8.784562e-02 -1.341254e-01 -1.754674e-01 -3.280400e-02 2.232813e-01 > Total dipole moment: 44 -1.634052e-01 -8.197571e-02 -3.214823e-02 1.856200e-01 -4.153347e-01 -2.083615e-01 -8.171265e-02 4.717991e-01 > Total dipole moment: 45 -8.277842e-02 -8.285899e-02 -1.392127e-02 1.179478e-01 -2.104018e-01 -2.106066e-01 -3.538435e-02 2.997934e-01 > Total dipole moment: 46 -1.799153e-02 -5.709465e-02 -2.325578e-02 6.422091e-02 -4.572991e-02 -1.451202e-01 -5.911030e-02 1.632333e-01 > Total dipole moment: 47 -8.359839e-02 -8.987043e-02 -1.208568e-02 1.233347e-01 -2.124859e-01 -2.284279e-01 -3.071875e-02 3.134856e-01 > Total dipole moment: 48 2.460744e-02 -5.570298e-02 -1.443486e-02 6.258365e-02 6.254589e-02 -1.415829e-01 -3.668977e-02 1.590718e-01 > Total dipole moment: 49 -2.039335e-01 -4.491589e-02 -1.276514e-02 2.092111e-01 -5.183475e-01 -1.141648e-01 -3.244575e-02 5.317616e-01 < Electronic dipole moment: 0 7.841370e-03 -2.055321e-02 1.945326e-03 2.208407e-02 1.993078e-02 -5.224107e-02 4.944527e-03 5.613211e-02 < Electronic dipole moment: 1 2.176988e-02 -1.634579e-02 6.457066e-03 2.797867e-02 5.533352e-02 -4.154687e-02 1.641223e-02 7.111471e-02 < Electronic dipole moment: 2 3.109172e-02 -1.267319e-02 8.842280e-03 3.472018e-02 7.902729e-02 -3.221205e-02 2.247484e-02 8.824991e-02 < Electronic dipole moment: 3 6.409245e-02 -7.304618e-03 1.622072e-02 6.651550e-02 1.629068e-01 -1.856649e-02 4.122897e-02 1.690656e-01 < Electronic dipole moment: 4 6.532869e-02 -9.562087e-03 1.461092e-02 6.762211e-02 1.660490e-01 -2.430441e-02 3.713726e-02 1.718783e-01 < Electronic dipole moment: 5 4.126837e-02 -1.098877e-02 1.161397e-02 4.425738e-02 1.048938e-01 -2.793068e-02 2.951977e-02 1.124911e-01 < Electronic dipole moment: 6 5.433021e-02 -7.812543e-03 1.260016e-02 5.631671e-02 1.380936e-01 -1.985751e-02 3.202641e-02 1.431428e-01 < Electronic dipole moment: 7 1.955348e-02 -1.811499e-02 6.466015e-03 2.742810e-02 4.969999e-02 -4.604373e-02 1.643497e-02 6.971530e-02 < Electronic dipole moment: 8 -8.969780e-03 -1.696157e-02 1.566840e-03 1.925115e-02 -2.279891e-02 -4.311202e-02 3.982510e-03 4.893155e-02 < Electronic dipole moment: 9 3.126217e-02 -2.256769e-02 -1.647696e-04 3.855712e-02 7.946053e-02 -5.736136e-02 -4.188026e-04 9.800243e-02 < Electronic dipole moment: 10 -1.810591e-02 -2.288455e-02 5.426737e-03 2.968124e-02 -4.602065e-02 -5.816674e-02 1.379339e-02 7.544221e-02 < Electronic dipole moment: 11 9.874101e-03 -1.874574e-02 1.006076e-03 2.121114e-02 2.509747e-02 -4.764692e-02 2.557190e-03 5.391336e-02 < Electronic dipole moment: 12 2.418291e-02 -1.769051e-02 7.208187e-03 3.081761e-02 6.146683e-02 -4.496480e-02 1.832139e-02 7.833057e-02 < Electronic dipole moment: 13 3.792757e-02 -1.557890e-02 1.012818e-02 4.223485e-02 9.640229e-02 -3.959762e-02 2.574328e-02 1.073503e-01 < Electronic dipole moment: 14 4.839100e-02 -1.543909e-02 -6.236510e-03 5.117566e-02 1.229977e-01 -3.924226e-02 -1.585163e-02 1.300756e-01 < Electronic dipole moment: 15 8.104385e-03 -3.273943e-02 5.622735e-03 3.419308e-02 2.059930e-02 -8.321535e-02 1.429157e-02 8.691015e-02 < Electronic dipole moment: 16 8.895378e-03 -4.796758e-03 2.220128e-02 2.439331e-02 2.260980e-02 -1.219214e-02 5.643003e-02 6.200161e-02 < Electronic dipole moment: 17 -1.859364e-02 -5.241385e-03 7.177648e-03 2.060860e-02 -4.726033e-02 -1.332227e-02 1.824377e-02 5.238184e-02 < Electronic dipole moment: 18 1.509481e-01 1.227817e-02 2.911044e-02 1.542190e-01 3.836718e-01 3.120801e-02 7.399138e-02 3.919856e-01 < Electronic dipole moment: 19 5.835497e-02 -3.378892e-03 1.075230e-02 5.943342e-02 1.483236e-01 -8.588288e-03 2.732961e-02 1.510647e-01 < Electronic dipole moment: 20 6.378156e-02 -1.239140e-02 2.762848e-03 6.503282e-02 1.621166e-01 -3.149581e-02 7.022461e-03 1.652970e-01 < Electronic dipole moment: 21 -6.888664e-02 -4.081984e-03 5.075151e-03 6.919385e-02 -1.750924e-01 -1.037537e-02 1.289975e-02 1.758733e-01 < Electronic dipole moment: 22 -4.291571e-02 -3.788285e-02 8.078061e-03 5.781110e-02 -1.090809e-01 -9.628861e-02 2.053239e-02 1.469412e-01 < Electronic dipole moment: 23 2.139516e-02 -1.198015e-02 -7.110432e-03 2.553106e-02 5.438109e-02 -3.045050e-02 -1.807292e-02 6.489350e-02 < Electronic dipole moment: 24 -1.047066e-01 -4.818526e-02 -1.071508e-02 1.157589e-01 -2.661378e-01 -1.224747e-01 -2.723501e-02 2.942297e-01 < Electronic dipole moment: 25 -4.841732e-02 -4.716678e-02 -2.859797e-03 6.765441e-02 -1.230646e-01 -1.198860e-01 -7.268881e-03 1.719604e-01 < Electronic dipole moment: 26 -4.494621e-02 -2.862998e-02 -1.851444e-02 5.641473e-02 -1.142419e-01 -7.277016e-02 -4.705901e-02 1.433920e-01 < Electronic dipole moment: 27 1.504531e-02 -2.109780e-02 -1.166944e-02 2.841926e-02 3.824138e-02 -5.362528e-02 -2.966075e-02 7.223458e-02 < Electronic dipole moment: 28 -3.126625e-02 -3.982091e-02 -3.607944e-03 5.075727e-02 -7.947089e-02 -1.012147e-01 -9.170481e-03 1.290121e-01 < Electronic dipole moment: 29 -2.240549e-02 -3.885044e-02 -4.504953e-03 4.507391e-02 -5.694909e-02 -9.874798e-02 -1.145045e-02 1.145665e-01 < Electronic dipole moment: 30 -2.559138e-03 -3.141141e-02 -5.756300e-03 3.203686e-02 -6.504681e-03 -7.983984e-02 -1.463106e-02 8.142960e-02 < Electronic dipole moment: 31 3.731656e-03 -3.023495e-02 -6.603590e-03 3.117186e-02 9.484925e-03 -7.684959e-02 -1.678465e-02 7.923098e-02 < Electronic dipole moment: 32 -1.226659e-02 -3.145448e-02 1.095122e-02 3.549341e-02 -3.117856e-02 -7.994932e-02 2.783523e-02 9.021528e-02 < Electronic dipole moment: 33 1.406331e-02 -3.667367e-03 -1.922085e-03 1.466018e-02 3.574538e-02 -9.321519e-03 -4.885455e-03 3.726246e-02 < Electronic dipole moment: 34 -1.042469e-01 -2.365437e-02 6.592574e-03 1.071000e-01 -2.649693e-01 -6.012342e-02 1.675665e-02 2.722212e-01 < Electronic dipole moment: 35 -5.115143e-02 6.393409e-03 -5.653511e-03 5.185853e-02 -1.300140e-01 1.625043e-02 -1.436979e-02 1.318113e-01 < Electronic dipole moment: 36 -4.435832e-02 -4.650809e-02 -2.239240e-02 6.805940e-02 -1.127476e-01 -1.182118e-01 -5.691581e-02 1.729898e-01 < Electronic dipole moment: 37 3.831766e-02 -4.664814e-02 -7.565315e-03 6.084017e-02 9.739381e-02 -1.185678e-01 -1.922912e-02 1.546403e-01 < Electronic dipole moment: 38 4.756420e-02 -3.573818e-02 -9.098332e-04 5.950125e-02 1.208962e-01 -9.083740e-02 -2.312566e-03 1.512371e-01 < Electronic dipole moment: 39 8.648971e-02 -2.370719e-02 -8.886644e-03 9.011922e-02 2.198350e-01 -6.025769e-02 -2.258760e-02 2.290603e-01 < Electronic dipole moment: 40 2.216637e-02 -5.365938e-02 2.802840e-03 5.812515e-02 5.634131e-02 -1.363886e-01 7.124109e-03 1.477394e-01 < Electronic dipole moment: 41 1.055670e-01 -1.981234e-02 2.536570e-03 1.074400e-01 2.683245e-01 -5.035795e-02 6.447320e-03 2.730852e-01 < Electronic dipole moment: 42 -4.451579e-02 -1.591204e-02 1.788146e-03 4.730799e-02 -1.131479e-01 -4.044437e-02 4.545015e-03 1.202449e-01 < Electronic dipole moment: 43 1.296559e-03 -4.766187e-02 -8.077708e-03 4.835891e-02 3.295524e-03 -1.211444e-01 -2.053149e-02 1.229161e-01 < Electronic dipole moment: 44 -1.005489e-01 -6.030435e-02 -2.960697e-02 1.209268e-01 -2.555700e-01 -1.532784e-01 -7.525343e-02 3.073652e-01 < Electronic dipole moment: 45 -1.621778e-02 -5.940177e-02 -1.419428e-02 6.319070e-02 -4.122150e-02 -1.509843e-01 -3.607827e-02 1.606148e-01 < Electronic dipole moment: 46 3.226890e-02 -3.709324e-02 -1.602666e-02 5.171116e-02 8.201938e-02 -9.428163e-02 -4.073573e-02 1.314367e-01 < Electronic dipole moment: 47 -3.345934e-02 -6.761651e-02 -4.130473e-03 7.555515e-02 -8.504517e-02 -1.718641e-01 -1.049862e-02 1.920421e-01 < Electronic dipole moment: 48 4.906049e-02 -3.603479e-02 -5.066553e-03 6.108279e-02 1.246993e-01 -9.159132e-02 -1.287790e-02 1.552570e-01 < Electronic dipole moment: 49 -1.118928e-01 -2.879386e-02 -5.267233e-03 1.156583e-01 -2.844033e-01 -7.318670e-02 -1.338797e-02 2.939741e-01 > Electronic dipole moment: 0 -8.612056e-03 -2.663085e-02 -4.494243e-03 2.834728e-02 -2.188967e-02 -6.768889e-02 -1.142323e-02 7.205161e-02 > Electronic dipole moment: 1 5.062400e-03 -2.323425e-02 -2.066712e-03 2.386901e-02 1.286734e-02 -5.905558e-02 -5.253060e-03 6.066897e-02 > Electronic dipole moment: 2 1.847740e-02 -1.912032e-02 -9.689104e-05 2.658967e-02 4.696488e-02 -4.859901e-02 -2.462725e-04 6.758420e-02 > Electronic dipole moment: 3 5.167743e-02 -1.204848e-02 5.757572e-03 5.337483e-02 1.313510e-01 -3.062419e-02 1.463429e-02 1.356653e-01 > Electronic dipole moment: 4 7.079142e-02 -1.318620e-02 9.020125e-03 7.257178e-02 1.799339e-01 -3.351597e-02 2.292687e-02 1.844591e-01 > Electronic dipole moment: 5 8.537059e-03 -1.993375e-02 -3.489558e-03 2.196390e-02 2.169904e-02 -5.066655e-02 -8.869573e-03 5.582667e-02 > Electronic dipole moment: 6 2.710554e-02 -1.613025e-02 -8.645992e-04 3.155380e-02 6.889542e-02 -4.099901e-02 -2.197593e-03 8.020179e-02 > Electronic dipole moment: 7 1.347057e-02 -2.388076e-02 -1.534428e-03 2.746091e-02 3.423878e-02 -6.069885e-02 -3.900128e-03 6.979868e-02 > Electronic dipole moment: 8 -1.757643e-02 -2.340297e-02 -7.813727e-03 3.029330e-02 -4.467483e-02 -5.948442e-02 -1.986052e-02 7.699790e-02 > Electronic dipole moment: 9 2.126733e-02 -2.834617e-02 -6.359521e-03 3.600345e-02 5.405617e-02 -7.204880e-02 -1.616429e-02 9.151166e-02 > Electronic dipole moment: 10 -3.210056e-02 -2.875916e-02 -5.285326e-03 4.342200e-02 -8.159150e-02 -7.309851e-02 -1.343396e-02 1.103677e-01 > Electronic dipole moment: 11 -1.081226e-02 -2.477293e-02 -5.444996e-03 2.757265e-02 -2.748203e-02 -6.296652e-02 -1.383980e-02 7.008270e-02 > Electronic dipole moment: 12 4.183132e-03 -2.459614e-02 -3.497581e-03 2.519329e-02 1.063246e-02 -6.251716e-02 -8.889967e-03 6.403496e-02 > Electronic dipole moment: 13 3.474260e-02 -2.143152e-02 1.110422e-04 4.082120e-02 8.830689e-02 -5.447350e-02 2.822412e-04 1.037572e-01 > Electronic dipole moment: 14 4.179140e-02 -1.702016e-02 -1.572905e-02 4.778713e-02 1.062232e-01 -4.326095e-02 -3.997927e-02 1.214628e-01 > Electronic dipole moment: 15 -4.062079e-03 -4.170709e-02 -3.548135e-03 4.205439e-02 -1.032478e-02 -1.060089e-01 -9.018461e-03 1.068916e-01 > Electronic dipole moment: 16 -2.479391e-02 -8.907674e-03 1.079940e-02 2.847299e-02 -6.301984e-02 -2.264105e-02 2.744933e-02 7.237115e-02 > Electronic dipole moment: 17 -4.934783e-02 -9.072086e-03 -3.441457e-03 5.029269e-02 -1.254297e-01 -2.305895e-02 -8.747312e-03 1.278313e-01 > Electronic dipole moment: 18 1.670978e-01 7.777983e-03 1.384380e-02 1.678506e-01 4.247202e-01 1.976966e-02 3.518744e-02 4.266337e-01 > Electronic dipole moment: 19 7.898535e-02 -8.124123e-03 -5.400661e-03 7.958551e-02 2.007608e-01 -2.064946e-02 -1.372711e-02 2.022862e-01 > Electronic dipole moment: 20 7.405236e-02 -1.655742e-02 -7.124455e-03 7.621455e-02 1.882224e-01 -4.208477e-02 -1.810856e-02 1.937181e-01 > Electronic dipole moment: 21 -1.130960e-01 -5.017427e-03 -4.510077e-03 1.132971e-01 -2.874615e-01 -1.275303e-02 -1.146347e-02 2.879725e-01 > Electronic dipole moment: 22 -6.352282e-02 -4.467878e-02 1.172733e-03 7.767057e-02 -1.614589e-01 -1.135622e-01 2.980790e-03 1.974189e-01 > Electronic dipole moment: 23 2.651986e-04 -1.736621e-02 -9.490461e-03 1.979203e-02 6.740679e-04 -4.414051e-02 -2.412235e-02 5.030633e-02 > Electronic dipole moment: 24 -1.325997e-01 -5.588033e-02 -1.476327e-02 1.446487e-01 -3.370350e-01 -1.420337e-01 -3.752451e-02 3.676605e-01 > Electronic dipole moment: 25 -7.854091e-02 -5.701834e-02 -3.888818e-03 9.713335e-02 -1.996311e-01 -1.449262e-01 -9.884392e-03 2.468884e-01 > Electronic dipole moment: 26 -7.269806e-02 -3.468550e-02 -1.917606e-02 8.279984e-02 -1.847801e-01 -8.816176e-02 -4.874069e-02 2.104562e-01 > Electronic dipole moment: 27 -1.507403e-02 -2.856244e-02 -9.698125e-03 3.372081e-02 -3.831437e-02 -7.259850e-02 -2.465018e-02 8.570977e-02 > Electronic dipole moment: 28 -5.052566e-02 -4.694554e-02 -1.027394e-02 6.973005e-02 -1.284234e-01 -1.193237e-01 -2.611375e-02 1.772361e-01 > Electronic dipole moment: 29 -4.428496e-02 -4.676971e-02 -8.794316e-03 6.500695e-02 -1.125612e-01 -1.188768e-01 -2.235293e-02 1.652312e-01 > Electronic dipole moment: 30 -2.072144e-02 -3.764612e-02 -1.028917e-02 4.418683e-02 -5.266866e-02 -9.568692e-02 -2.615246e-02 1.123117e-01 > Electronic dipole moment: 31 -1.551965e-02 -3.707904e-02 -8.988481e-03 4.118868e-02 -3.944701e-02 -9.424554e-02 -2.284644e-02 1.046912e-01 > Electronic dipole moment: 32 -1.280976e-02 -3.747869e-02 1.344637e-03 3.963017e-02 -3.255918e-02 -9.526134e-02 3.417728e-03 1.007299e-01 > Electronic dipole moment: 33 1.725335e-02 -4.295453e-03 -8.873488e-03 1.987128e-02 4.385364e-02 -1.091795e-02 -2.255416e-02 5.050776e-02 > Electronic dipole moment: 34 -1.726003e-01 -2.989481e-02 5.085117e-04 1.751708e-01 -4.387063e-01 -7.598503e-02 1.292508e-03 4.452399e-01 > Electronic dipole moment: 35 -9.618858e-02 4.924854e-03 -9.225730e-03 9.675542e-02 -2.444870e-01 1.251773e-02 -2.344947e-02 2.459278e-01 > Electronic dipole moment: 36 -6.547875e-02 -5.808414e-02 -2.031106e-02 8.985417e-02 -1.664304e-01 -1.476352e-01 -5.162558e-02 2.283866e-01 > Electronic dipole moment: 37 1.361795e-02 -6.002027e-02 -2.165362e-03 6.158384e-02 3.461338e-02 -1.525563e-01 -5.503802e-03 1.565305e-01 > Electronic dipole moment: 38 3.032543e-02 -4.727952e-02 -1.349074e-04 5.616941e-02 7.707956e-02 -1.201726e-01 -3.429004e-04 1.427684e-01 > Electronic dipole moment: 39 7.841587e-02 -3.359719e-02 -1.129324e-02 8.605438e-02 1.993133e-01 -8.539557e-02 -2.870456e-02 2.187285e-01 > Electronic dipole moment: 40 1.399309e-02 -6.576950e-02 -2.692091e-04 6.724215e-02 3.556689e-02 -1.671694e-01 -6.842615e-04 1.709125e-01 > Electronic dipole moment: 41 1.129461e-01 -2.852228e-02 -2.692914e-03 1.165229e-01 2.870804e-01 -7.249641e-02 -6.844707e-03 2.961718e-01 > Electronic dipole moment: 42 -7.688031e-02 -2.256318e-02 -1.166339e-03 8.013139e-02 -1.954103e-01 -5.734989e-02 -2.964538e-03 2.036737e-01 > Electronic dipole moment: 43 -2.542837e-02 -5.783361e-02 -8.978678e-03 6.381179e-02 -6.463247e-02 -1.469984e-01 -2.282153e-02 1.621934e-01 > Electronic dipole moment: 44 -1.360646e-01 -7.077514e-02 -2.822082e-02 1.559458e-01 -3.458417e-01 -1.798925e-01 -7.173018e-02 3.963749e-01 > Electronic dipole moment: 45 -5.543779e-02 -7.165841e-02 -9.993863e-03 9.114907e-02 -1.409088e-01 -1.821375e-01 -2.540187e-02 2.316779e-01 > Electronic dipole moment: 46 9.349100e-03 -4.589408e-02 -1.932837e-02 5.066811e-02 2.376305e-02 -1.166511e-01 -4.912783e-02 1.287855e-01 > Electronic dipole moment: 47 -5.625776e-02 -7.866985e-02 -8.158275e-03 9.705894e-02 -1.429930e-01 -1.999589e-01 -2.073627e-02 2.466993e-01 > Electronic dipole moment: 48 5.194807e-02 -4.450240e-02 -1.050745e-02 6.920601e-02 1.320389e-01 -1.131138e-01 -2.670729e-02 1.759042e-01 > Electronic dipole moment: 49 -1.765929e-01 -3.371531e-02 -8.837730e-03 1.799997e-01 -4.488545e-01 -8.569578e-02 -2.246327e-02 4.575136e-01 < Transition dipole moment: 0 -> 1 -2.379397e-01 -2.251065e-01 -4.327979e-02 3.303958e-01 -6.047825e-01 -5.721638e-01 -1.100063e-01 8.397825e-01 < Transition dipole moment: 0 -> 2 -4.792573e-02 -3.164590e-02 -5.018203e-02 7.626647e-02 -1.218151e-01 -8.043586e-02 -1.275500e-01 1.938501e-01 < Transition dipole moment: 0 -> 3 2.703727e-01 2.688357e-01 7.474258e-01 8.390586e-01 6.872190e-01 6.833123e-01 1.899767e+00 2.132675e+00 < Transition dipole moment: 0 -> 4 3.813571e-01 5.723360e-01 -5.656245e-01 8.904678e-01 9.693133e-01 1.454733e+00 -1.437674e+00 2.263344e+00 < Transition dipole moment: 0 -> 5 4.919363e-01 4.336684e-01 8.665527e-02 6.614974e-01 1.250378e+00 1.102275e+00 2.202558e-01 1.681359e+00 < Transition dipole moment: 0 -> 6 3.295167e-01 3.769977e-01 -2.534836e-01 5.612151e-01 8.375481e-01 9.582327e-01 -6.442912e-01 1.426467e+00 < Transition dipole moment: 0 -> 7 7.065810e-02 -3.926028e-01 -7.143600e-01 8.181930e-01 1.795950e-01 -9.978971e-01 -1.815722e+00 2.079640e+00 < Transition dipole moment: 0 -> 8 -1.642330e-01 2.465359e-02 -1.067622e+00 1.080462e+00 -4.174388e-01 6.266318e-02 -2.713625e+00 2.746260e+00 < Transition dipole moment: 0 -> 9 1.405898e+00 -5.952652e-01 -9.606840e-02 1.529745e+00 3.573437e+00 -1.513013e+00 -2.441816e-01 3.888224e+00 < Transition dipole moment: 0 -> 10 5.740259e-02 -6.685162e-03 -9.046582e-02 1.073490e-01 1.459029e-01 -1.699199e-02 -2.299412e-01 2.728541e-01 < Transition dipole moment: 0 -> 11 -1.216003e-01 1.690182e-01 -5.952735e-01 6.306380e-01 -3.090771e-01 4.296016e-01 -1.513035e+00 1.602922e+00 < Transition dipole moment: 0 -> 12 1.776387e-01 1.030082e+00 -3.239112e-03 1.045291e+00 4.515127e-01 2.618207e+00 -8.233004e-03 2.656866e+00 < Transition dipole moment: 0 -> 13 -1.187025e-01 -7.494347e-01 3.491151e-02 7.595798e-01 -3.017117e-01 -1.904873e+00 8.873622e-02 1.930660e+00 < Transition dipole moment: 0 -> 14 5.828535e-03 -2.208218e-02 7.262602e-04 2.284999e-02 1.481466e-02 -5.612731e-02 1.845970e-03 5.807888e-02 < Transition dipole moment: 0 -> 15 -4.673116e-03 -2.014608e-02 1.910161e-02 2.815269e-02 -1.187788e-02 -5.120624e-02 4.855147e-02 7.155702e-02 < Transition dipole moment: 0 -> 16 -3.113440e-03 2.582401e-02 3.162352e-03 2.620255e-02 -7.913576e-03 6.563810e-02 8.037898e-03 6.660024e-02 < Transition dipole moment: 0 -> 17 5.708331e-03 -3.883192e-02 1.921189e-02 4.369897e-02 1.450913e-02 -9.870092e-02 4.883177e-02 1.110717e-01 < Transition dipole moment: 0 -> 18 1.185278e-02 4.419729e-02 5.351939e-01 5.371465e-01 3.012677e-02 1.123383e-01 1.360327e+00 1.365290e+00 < Transition dipole moment: 0 -> 19 1.819073e-01 3.818245e-01 -6.795164e-02 4.283663e-01 4.623624e-01 9.705013e-01 -1.727159e-01 1.088799e+00 < Transition dipole moment: 0 -> 20 -4.311008e-01 3.574532e-01 3.922802e-02 5.613907e-01 -1.095749e+00 9.085556e-01 9.970770e-02 1.426913e+00 < Transition dipole moment: 0 -> 21 1.146698e-02 -9.949932e-03 -3.852274e-03 1.566310e-02 2.914616e-02 -2.529021e-02 -9.791505e-03 3.981164e-02 < Transition dipole moment: 0 -> 22 -7.575889e-03 4.037416e-03 5.487741e-03 1.018873e-02 -1.925599e-02 1.026209e-02 1.394845e-02 2.589716e-02 < Transition dipole moment: 0 -> 23 -1.114946e-02 8.608762e-03 8.139171e-05 1.408644e-02 -2.833910e-02 2.188130e-02 2.068771e-04 3.580417e-02 < Transition dipole moment: 0 -> 24 -5.004947e-03 -4.260682e-04 7.985970e-03 9.434338e-03 -1.272131e-02 -1.082958e-03 2.029831e-02 2.397970e-02 < Transition dipole moment: 0 -> 25 -2.613846e-03 1.487175e-02 -1.730440e-02 2.296614e-02 -6.643736e-03 3.780022e-02 -4.398342e-02 5.837411e-02 < Transition dipole moment: 0 -> 26 -1.127536e-03 -1.865173e-03 1.088599e-02 1.110203e-02 -2.865912e-03 -4.740798e-03 2.766944e-02 2.821855e-02 < Transition dipole moment: 0 -> 27 5.965073e-03 7.940591e-03 -4.427535e-03 1.087374e-02 1.516171e-02 2.018297e-02 -1.125367e-02 2.763829e-02 < Transition dipole moment: 0 -> 28 2.809672e-01 -2.424956e-01 -3.619274e-02 3.729030e-01 7.141477e-01 -6.163625e-01 -9.199279e-02 9.478250e-01 < Transition dipole moment: 0 -> 29 1.956630e-02 -1.271252e-02 3.555691e-02 4.252930e-02 4.973257e-02 -3.231200e-02 9.037666e-02 1.080987e-01 < Transition dipole moment: 0 -> 30 -1.395701e-03 1.679301e-02 -4.274290e-01 4.277611e-01 -3.547519e-03 4.268357e-02 -1.086416e+00 1.087260e+00 < Transition dipole moment: 0 -> 31 -1.729437e-01 -2.444435e-01 -2.890147e-02 3.008279e-01 -4.395790e-01 -6.213135e-01 -7.346022e-02 7.646284e-01 < Transition dipole moment: 0 -> 32 -5.043981e-03 3.105344e-02 8.286428e-02 8.863547e-02 -1.282052e-02 7.892998e-02 2.106200e-01 2.252889e-01 < Transition dipole moment: 0 -> 33 -1.299258e-02 -4.573886e-02 2.470157e-01 2.515505e-01 -3.302384e-02 -1.162566e-01 6.278515e-01 6.393776e-01 < Transition dipole moment: 0 -> 34 9.946985e-03 2.442636e-02 4.999983e-01 5.006934e-01 2.528272e-02 6.208562e-02 1.270869e+00 1.272636e+00 < Transition dipole moment: 0 -> 35 3.168590e-02 5.963650e-01 -8.244434e-03 5.972631e-01 8.053754e-02 1.515809e+00 -2.095527e-02 1.518092e+00 < Transition dipole moment: 0 -> 36 3.806933e-03 -1.518522e-03 -3.637472e-03 5.479950e-03 9.676260e-03 -3.859700e-03 -9.245534e-03 1.392865e-02 < Transition dipole moment: 0 -> 37 6.729385e-03 1.215715e-03 -1.530164e-03 7.007423e-03 1.710439e-02 3.090041e-03 -3.889289e-03 1.781110e-02 < Transition dipole moment: 0 -> 38 -1.333550e-03 5.248035e-03 3.599962e-03 6.502304e-03 -3.389546e-03 1.333918e-02 9.150193e-03 1.652721e-02 < Transition dipole moment: 0 -> 39 -5.540945e-03 5.121564e-03 1.093910e-01 1.096509e-01 -1.408368e-02 1.301772e-02 2.780443e-01 2.787050e-01 < Transition dipole moment: 0 -> 40 1.710294e-02 -9.187594e-02 2.759070e-03 9.349498e-02 4.347134e-02 -2.335254e-01 7.012859e-03 2.376406e-01 < Transition dipole moment: 0 -> 41 -1.128584e-01 2.045521e-03 -4.813843e-04 1.128779e-01 -2.868574e-01 5.199197e-03 -1.223557e-03 2.869071e-01 < Transition dipole moment: 0 -> 42 6.425186e-01 -1.427095e-02 -2.193906e-03 6.426808e-01 1.633120e+00 -3.627315e-02 -5.576355e-03 1.633532e+00 < Transition dipole moment: 0 -> 43 4.551295e-01 7.398945e-03 4.596752e-03 4.552128e-01 1.156824e+00 1.880624e-02 1.168378e-02 1.157036e+00 < Transition dipole moment: 0 -> 44 -1.889446e-02 2.670130e-03 1.152076e-01 1.167772e-01 -4.802495e-02 6.786794e-03 2.928285e-01 2.968181e-01 < Transition dipole moment: 0 -> 45 -6.028830e-02 1.177124e-01 -5.385140e-03 1.323627e-01 -1.532376e-01 2.991950e-01 -1.368766e-02 3.364324e-01 < Transition dipole moment: 0 -> 46 4.040967e-03 3.881576e-04 -9.691928e-04 4.173657e-03 1.027112e-02 9.865984e-04 -2.463443e-03 1.060838e-02 < Transition dipole moment: 0 -> 47 -1.181314e-02 -2.703026e-04 1.788946e-04 1.181758e-02 -3.002600e-02 -6.870408e-04 4.547048e-04 3.003730e-02 < Transition dipole moment: 0 -> 48 7.676519e-01 -3.525617e-03 2.425129e-03 7.676639e-01 1.951177e+00 -8.961227e-03 6.164065e-03 1.951207e+00 < Transition dipole moment: 0 -> 49 7.133059e-03 6.041911e-03 2.359589e-03 9.641207e-03 1.813043e-02 1.535701e-02 5.997479e-03 2.450551e-02 > Transition dipole moment: 0 -> 1 -2.335226e-01 -2.216431e-01 -6.528050e-02 3.285119e-01 -5.935555e-01 -5.633607e-01 -1.659265e-01 8.349940e-01 > Transition dipole moment: 0 -> 2 -6.308022e-02 -4.169710e-02 -4.875361e-02 8.997042e-02 -1.603340e-01 -1.059835e-01 -1.239193e-01 2.286820e-01 > Transition dipole moment: 0 -> 3 2.536853e-01 2.347893e-01 7.253031e-01 8.034593e-01 6.448038e-01 5.967749e-01 1.843537e+00 2.042190e+00 > Transition dipole moment: 0 -> 4 1.106484e-03 1.986057e-01 -5.037699e-01 5.415068e-01 2.812403e-03 5.048055e-01 -1.280456e+00 1.376373e+00 > Transition dipole moment: 0 -> 5 6.486320e-01 7.084998e-01 -2.895311e-01 1.003257e+00 1.648659e+00 1.800827e+00 -7.359148e-01 2.550024e+00 > Transition dipole moment: 0 -> 6 -2.569420e-01 -5.011478e-01 -6.563782e-01 8.648703e-01 -6.530816e-01 -1.273791e+00 -1.668347e+00 2.198281e+00 > Transition dipole moment: 0 -> 7 2.209806e-01 -1.275204e-01 -5.407509e-01 5.979176e-01 5.616769e-01 -3.241247e-01 -1.374452e+00 1.519755e+00 > Transition dipole moment: 0 -> 8 -7.542531e-02 1.715394e-01 -9.875441e-01 1.005166e+00 -1.917120e-01 4.360097e-01 -2.510087e+00 2.554877e+00 > Transition dipole moment: 0 -> 9 1.401947e+00 -6.046960e-01 -1.389901e-01 1.533112e+00 3.563396e+00 -1.536984e+00 -3.532776e-01 3.896783e+00 > Transition dipole moment: 0 -> 10 4.546881e-02 9.837102e-03 -7.320157e-02 8.673322e-02 1.155702e-01 2.500342e-02 -1.860599e-01 2.204539e-01 > Transition dipole moment: 0 -> 11 -1.574831e-01 1.337347e-01 -6.002288e-01 6.347917e-01 -4.002823e-01 3.399198e-01 -1.525630e+00 1.613480e+00 > Transition dipole moment: 0 -> 12 1.893586e-01 1.111784e+00 -5.420514e-02 1.129097e+00 4.813017e-01 2.825875e+00 -1.377758e-01 2.869878e+00 > Transition dipole moment: 0 -> 13 -9.253363e-02 -6.133797e-01 5.464320e-02 6.227222e-01 -2.351971e-01 -1.559056e+00 1.388892e-01 1.582802e+00 > Transition dipole moment: 0 -> 14 -8.518907e-04 -6.541805e-03 -8.184081e-03 1.051190e-02 -2.165291e-03 -1.662761e-02 -2.080186e-02 2.671860e-02 > Transition dipole moment: 0 -> 15 -3.036329e-03 -1.626760e-02 8.903397e-03 1.879161e-02 -7.717580e-03 -4.134813e-02 2.263018e-02 4.776352e-02 > Transition dipole moment: 0 -> 16 1.010155e-03 1.614453e-02 -1.791527e-03 1.627501e-02 2.567559e-03 4.103531e-02 -4.553607e-03 4.136695e-02 > Transition dipole moment: 0 -> 17 8.817191e-03 -4.739462e-02 6.120112e-03 4.859474e-02 2.241107e-02 -1.204651e-01 1.555578e-02 1.235155e-01 > Transition dipole moment: 0 -> 18 1.301629e-02 5.320395e-02 5.325939e-01 5.354030e-01 3.308412e-02 1.352310e-01 1.353719e+00 1.360859e+00 > Transition dipole moment: 0 -> 19 1.862698e-01 3.852211e-01 -8.382513e-02 4.360256e-01 4.734507e-01 9.791345e-01 -2.130623e-01 1.108267e+00 > Transition dipole moment: 0 -> 20 -4.278634e-01 3.557022e-01 4.063677e-02 5.578911e-01 -1.087520e+00 9.041051e-01 1.032884e-01 1.418018e+00 > Transition dipole moment: 0 -> 21 1.905028e-02 -1.220442e-02 -3.690229e-03 2.292333e-02 4.842100e-02 -3.102055e-02 -9.379630e-03 5.826530e-02 > Transition dipole moment: 0 -> 22 -8.920915e-03 2.623935e-03 7.749088e-03 1.210438e-02 -2.267471e-02 6.669380e-03 1.969622e-02 3.076628e-02 > Transition dipole moment: 0 -> 23 -1.045434e-02 1.194004e-02 9.160298e-04 1.589644e-02 -2.657228e-02 3.034855e-02 2.328316e-03 4.040473e-02 > Transition dipole moment: 0 -> 24 -4.743796e-03 2.529962e-03 2.170053e-03 5.797710e-03 -1.205753e-02 6.430524e-03 5.515726e-03 1.473631e-02 > Transition dipole moment: 0 -> 25 -7.464708e-04 9.746047e-03 -1.341326e-02 1.659694e-02 -1.897340e-03 2.477199e-02 -3.409312e-02 4.218521e-02 > Transition dipole moment: 0 -> 26 1.595370e-04 -2.866206e-03 1.414672e-02 1.443504e-02 4.055027e-04 -7.285170e-03 3.595739e-02 3.669022e-02 > Transition dipole moment: 0 -> 27 5.904052e-03 9.006638e-03 -3.905799e-03 1.145568e-02 1.500661e-02 2.289259e-02 -9.927553e-03 2.911744e-02 > Transition dipole moment: 0 -> 28 2.803336e-01 -2.408181e-01 -6.188460e-02 3.747132e-01 7.125371e-01 -6.120986e-01 -1.572950e-01 9.524261e-01 > Transition dipole moment: 0 -> 29 1.873372e-02 -1.599371e-02 3.563961e-02 4.332359e-02 4.761638e-02 -4.065198e-02 9.058687e-02 1.101176e-01 > Transition dipole moment: 0 -> 30 1.241952e-04 -4.497671e-02 4.170025e-01 4.194210e-01 3.156728e-04 -1.143194e-01 1.059915e+00 1.066062e+00 > Transition dipole moment: 0 -> 31 -1.735828e-01 -2.438759e-01 -6.392856e-02 3.060936e-01 -4.412036e-01 -6.198707e-01 -1.624902e-01 7.780125e-01 > Transition dipole moment: 0 -> 32 5.969208e-03 -1.699725e-02 -6.433279e-02 6.680753e-02 1.517222e-02 -4.320270e-02 -1.635177e-01 1.698078e-01 > Transition dipole moment: 0 -> 33 -1.385595e-02 -5.766022e-02 1.808092e-01 1.902857e-01 -3.521832e-02 -1.465577e-01 4.595712e-01 4.836581e-01 > Transition dipole moment: 0 -> 34 1.119287e-02 5.103794e-02 5.286365e-01 5.312125e-01 2.844943e-02 1.297255e-01 1.343660e+00 1.350208e+00 > Transition dipole moment: 0 -> 35 3.001432e-02 5.932765e-01 -3.585788e-02 5.951165e-01 7.628881e-02 1.507959e+00 -9.114166e-02 1.512635e+00 > Transition dipole moment: 0 -> 36 3.285470e-03 -7.203924e-04 -3.983517e-03 5.213606e-03 8.350834e-03 -1.831055e-03 -1.012509e-02 1.325167e-02 > Transition dipole moment: 0 -> 37 7.564348e-03 3.204414e-04 -2.128008e-04 7.574122e-03 1.922666e-02 8.144809e-04 -5.408857e-04 1.925150e-02 > Transition dipole moment: 0 -> 38 8.602852e-04 4.598741e-03 4.794435e-03 6.698889e-03 2.186627e-03 1.168884e-02 1.218624e-02 1.702688e-02 > Transition dipole moment: 0 -> 39 -8.497428e-03 9.797083e-03 1.093283e-01 1.100948e-01 -2.159831e-02 2.490170e-02 2.778849e-01 2.798332e-01 > Transition dipole moment: 0 -> 40 1.460577e-02 -9.178624e-02 6.809980e-03 9.319022e-02 3.712416e-02 -2.332974e-01 1.730925e-02 2.368660e-01 > Transition dipole moment: 0 -> 41 -1.489266e-01 3.293088e-03 -3.885194e-04 1.489635e-01 -3.785337e-01 8.370195e-03 -9.875181e-04 3.786276e-01 > Transition dipole moment: 0 -> 42 6.366214e-01 -1.262779e-02 -2.854880e-03 6.367530e-01 1.618130e+00 -3.209664e-02 -7.256382e-03 1.618465e+00 > Transition dipole moment: 0 -> 43 4.569603e-01 7.168606e-03 5.176956e-03 4.570458e-01 1.161477e+00 1.822078e-02 1.315851e-02 1.161695e+00 > Transition dipole moment: 0 -> 44 -2.627062e-02 7.568527e-03 1.154028e-01 1.185970e-01 -6.677327e-02 1.923728e-02 2.933248e-01 3.014435e-01 > Transition dipole moment: 0 -> 45 -5.558761e-02 1.175057e-01 -1.007106e-02 1.303802e-01 -1.412896e-01 2.986697e-01 -2.559808e-02 3.313934e-01 > Transition dipole moment: 0 -> 46 2.953502e-04 -4.716302e-04 -5.016253e-04 7.491960e-04 7.507056e-04 -1.198765e-03 -1.275004e-03 1.904267e-03 > Transition dipole moment: 0 -> 47 -1.671387e-02 -6.010778e-04 6.352416e-04 1.673673e-02 -4.248242e-02 -1.527788e-03 1.614623e-03 4.254053e-02 > Transition dipole moment: 0 -> 48 7.677790e-01 -3.389070e-03 2.586702e-03 7.677909e-01 1.951500e+00 -8.614159e-03 6.574742e-03 1.951530e+00 > Transition dipole moment: 0 -> 49 2.022654e-02 6.636857e-03 2.179768e-03 2.139888e-02 5.141075e-02 1.686921e-02 5.540419e-03 5.439055e-02 < Core kinetic: 8.173628e-05 2.224175e-03 < Core repulsion: 2.207178e+01 6.006086e+02 > Core kinetic: 1.316032e-02 3.581133e-01 > Core repulsion: 2.208189e+01 6.008836e+02 < (inc. core rep.): -1.225099e+01 -3.333690e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.970235e-07 8.082486e-06 > (inc. core rep.): -1.225073e+01 -3.333619e+02 > Total: -1.223757e+01 -3.330038e+02 > Error: 3.418117e-02 9.301244e-01 < Atom coordinates: 0 C 9.004197e-05 3.776607e-02 -3.159301e-06 4.764815e-05 1.998495e-02 -1.671830e-06 < Atom coordinates: 1 C 2.822776e+00 -2.833137e-02 3.778489e-03 1.493749e+00 -1.499232e-02 1.999490e-03 < Atom coordinates: 2 H -6.617831e-01 1.967907e+00 1.879313e-03 -3.502005e-01 1.041372e+00 9.944898e-04 < Atom coordinates: 3 H -6.958455e-01 -9.836848e-01 -1.738666e+00 -3.682255e-01 -5.205436e-01 -9.200624e-01 < Atom coordinates: 4 H -6.994883e-01 -9.843026e-01 1.703955e+00 -3.701533e-01 -5.208705e-01 9.016940e-01 < Atom coordinates: 5 H 3.499909e+00 9.827959e-01 -1.702339e+00 1.852072e+00 5.200732e-01 -9.008392e-01 < Atom coordinates: 6 H 3.458525e+00 9.903668e-01 1.719920e+00 1.830172e+00 5.240795e-01 9.101426e-01 < Atom coordinates: 7 H 3.515228e+00 -1.965925e+00 -6.535910e-06 1.860179e+00 -1.040323e+00 -3.458655e-06 > Atom coordinates: 0 C -3.060457e-06 3.778864e-02 -3.785249e-05 -1.619524e-06 1.999688e-02 -2.003068e-05 > Atom coordinates: 1 C 2.822832e+00 -2.835705e-02 2.527345e-03 1.493778e+00 -1.500590e-02 1.337413e-03 > Atom coordinates: 2 H -6.613567e-01 1.967876e+00 1.904484e-03 -3.499749e-01 1.041355e+00 1.007809e-03 > Atom coordinates: 3 H -6.959992e-01 -9.836475e-01 -1.738559e+00 -3.683069e-01 -5.205238e-01 -9.200060e-01 > Atom coordinates: 4 H -6.993041e-01 -9.842959e-01 1.703954e+00 -3.700558e-01 -5.208670e-01 9.016934e-01 > Atom coordinates: 5 H 3.500009e+00 9.828235e-01 -1.687099e+00 1.852125e+00 5.200878e-01 -8.927743e-01 > Atom coordinates: 6 H 3.458464e+00 9.903115e-01 1.719858e+00 1.830140e+00 5.240502e-01 9.101094e-01 > Atom coordinates: 7 H 3.515171e+00 -1.965872e+00 1.292568e-05 1.860148e+00 -1.040295e+00 6.839973e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008517e-03 9.967447e-04 7.459748e-01 2.121216e-03 5.274546e-04 < Atom momenta: 0 C 5.719486e-03 -1.805679e-03 -2.006285e-04 4.765687e-01 -1.504558e-01 -1.671711e-02 < Atom momenta: 1 C -6.159599e-03 9.218121e-04 -6.108150e-05 -5.132405e-01 7.680879e-02 -5.089536e-03 < Atom momenta: 2 H -2.018144e-03 2.733150e-03 -5.544010e-05 -1.681592e-01 2.277361e-01 -4.619473e-03 < Atom momenta: 3 H -1.264165e-03 -4.378542e-04 -6.275329e-04 -1.053349e-01 -3.648363e-02 -5.228836e-02 < Atom momenta: 4 H -1.543335e-03 -7.090841e-04 9.454657e-04 -1.285964e-01 -5.908351e-02 7.877969e-02 < Atom momenta: 5 H 1.732328e-03 7.360059e-04 -1.399849e-03 1.443440e-01 6.132672e-02 -1.166406e-01 < Atom momenta: 6 H 1.735477e-03 7.998998e-04 1.433895e-03 1.446063e-01 6.665060e-02 1.194774e-01 < Atom momenta: 7 H 1.797952e-03 -2.238251e-03 -3.482793e-05 1.498120e-01 -1.864993e-01 -2.901992e-03 > Atom momenta: 0 C 2.760142e-03 -1.091288e-03 -1.301691e-03 2.299852e-01 -9.093016e-02 -1.084617e-01 > Atom momenta: 1 C -4.392484e-03 7.612893e-05 -8.051863e-02 -3.659980e-01 6.343343e-03 -6.709109e+00 > Atom momenta: 2 H -2.472737e-04 2.650906e-03 1.275772e-05 -2.060376e-02 2.208833e-01 1.063020e-03 > Atom momenta: 3 H -2.310068e-03 -3.424134e-04 -3.442533e-04 -1.924834e-01 -2.853115e-02 -2.868445e-02 > Atom momenta: 4 H -1.054190e-03 -6.931406e-04 9.435395e-04 -8.783899e-02 -5.775503e-02 7.861919e-02 > Atom momenta: 5 H 2.027110e-03 8.515653e-04 7.989745e-02 1.689063e-01 7.095556e-02 6.657350e+00 > Atom momenta: 6 H 1.575252e-03 6.538632e-04 1.285538e-03 1.312558e-01 5.448229e-02 1.071157e-01 > Atom momenta: 7 H 1.641512e-03 -2.105621e-03 2.529554e-05 1.367769e-01 -1.754481e-01 2.107718e-03 < Energy of MO: 0 occ -1.315451e+00 -3.579554e+01 < Energy of MO: 1 occ -9.010607e-01 -2.451931e+01 < Energy of MO: 2 occ -5.664119e-01 -1.541297e+01 < Energy of MO: 3 occ -5.600304e-01 -1.523932e+01 < Energy of MO: 4 occ -4.863332e-01 -1.323391e+01 < Energy of MO: 5 occ -4.691632e-01 -1.276668e+01 < Energy of MO: 6 occ -4.630919e-01 -1.260147e+01 < Energy of MO: 7 unocc 1.375745e-01 3.743622e+00 < Energy of MO: 8 unocc 1.424335e-01 3.875845e+00 < Energy of MO: 9 unocc 1.581548e-01 4.303645e+00 < Energy of MO: 10 unocc 1.722089e-01 4.686081e+00 < Energy of MO: 11 unocc 1.779480e-01 4.842250e+00 < Energy of MO: 12 unocc 2.128400e-01 5.791718e+00 < Energy of MO: 13 unocc 2.197862e-01 5.980734e+00 > Energy of MO: 0 occ -1.316432e+00 -3.582223e+01 > Energy of MO: 1 occ -9.021187e-01 -2.454809e+01 > Energy of MO: 2 occ -5.668581e-01 -1.542512e+01 > Energy of MO: 3 occ -5.601962e-01 -1.524384e+01 > Energy of MO: 4 occ -4.863945e-01 -1.323557e+01 > Energy of MO: 5 occ -4.698067e-01 -1.278419e+01 > Energy of MO: 6 occ -4.631646e-01 -1.260345e+01 > Energy of MO: 7 unocc 1.377707e-01 3.748961e+00 > Energy of MO: 8 unocc 1.429821e-01 3.890773e+00 > Energy of MO: 9 unocc 1.582652e-01 4.306649e+00 > Energy of MO: 10 unocc 1.724326e-01 4.692167e+00 > Energy of MO: 11 unocc 1.783573e-01 4.853389e+00 > Energy of MO: 12 unocc 2.133527e-01 5.805670e+00 > Energy of MO: 13 unocc 2.203757e-01 5.996775e+00 < Electronic energy(SCF): -1.255207e+01 -3.415621e+02 > Electronic energy(SCF): -1.255200e+01 -3.415601e+02 < Core repulsion energy: 2.207065e+01 6.005778e+02 > Core repulsion energy: 2.208577e+01 6.009891e+02 < Total Dipole moment(SCF): -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 > Total Dipole moment(SCF): -4.392786e-02 -4.079049e-02 -6.548636e-03 6.030261e-02 -1.116535e-01 -1.036791e-01 -1.664498e-02 1.532740e-01 < Electronic Dipole moment(SCF): 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 > Electronic Dipole moment(SCF): -1.669321e-02 -2.966119e-02 -7.720918e-03 3.490074e-02 -4.242992e-02 -7.539123e-02 -1.962462e-02 8.870886e-02 < Core Dipole moment: -2.760118e-02 -1.116332e-02 -1.409341e-02 3.294038e-02 -7.015522e-02 -2.837433e-02 -3.582187e-02 8.372612e-02 > Core Dipole moment: -2.723465e-02 -1.112930e-02 1.172282e-03 2.944421e-02 -6.922359e-02 -2.828786e-02 2.979645e-03 7.483974e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 1.051231e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 1.158386e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.381207e-04 < Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.285425e-03 < Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.758491e-03 < Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.525608e-03 < Mulliken charge(SCF): 0 6 H 1.000000e+00 -5.925408e-03 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.460648e-03 > Mulliken charge(SCF): 0 0 C 4.000000e+00 1.059089e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 1.192250e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.028535e-04 > Mulliken charge(SCF): 0 3 H 1.000000e+00 -7.370458e-03 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -5.661193e-03 > Mulliken charge(SCF): 0 5 H 1.000000e+00 -5.101633e-03 > Mulliken charge(SCF): 0 6 H 1.000000e+00 -6.764911e-03 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.481950e-03 < Heats of formation: -2.740883e-02 -1.719930e+01 > Heats of formation: -2.733647e-02 -1.715389e+01 < Excitation energies: 1 3.010399e-01 8.191777e+00 6.654482e-01 (6 -> 7) < Excitation energies: 2 3.325698e-01 9.049758e+00 5.831586e-01 (5 -> 7) < Excitation energies: 3 3.368910e-01 9.167345e+00 3.880239e-01 (6 -> 10) < Excitation energies: 4 3.392850e-01 9.232489e+00 5.038766e-01 (6 -> 8) < Excitation energies: 5 3.395292e-01 9.239135e+00 3.774929e-01 (6 -> 9) < Excitation energies: 6 3.411749e-01 9.283915e+00 -5.522571e-01 (6 -> 10) < Excitation energies: 7 3.418250e-01 9.301607e+00 5.473621e-01 (5 -> 9) < Excitation energies: 8 3.422550e-01 9.313306e+00 5.867157e-01 (5 -> 7) < Excitation energies: 9 3.479567e-01 9.468460e+00 5.747369e-01 (4 -> 9) < Excitation energies: 10 3.514981e-01 9.564827e+00 -6.623063e-01 (5 -> 11) < Excitation energies: 11 3.552718e-01 9.667516e+00 7.316908e-01 (4 -> 7) < Excitation energies: 12 3.585899e-01 9.757806e+00 -4.477809e-01 (5 -> 9) < Excitation energies: 13 3.590265e-01 9.769687e+00 5.075580e-01 (6 -> 11) < Excitation energies: 14 3.736841e-01 1.016854e+01 8.948779e-01 (4 -> 10) < Excitation energies: 15 3.739920e-01 1.017692e+01 7.627355e-01 (4 -> 11) < Excitation energies: 16 3.933060e-01 1.070249e+01 6.736335e-01 (6 -> 12) < Excitation energies: 17 3.946447e-01 1.073891e+01 6.328653e-01 (5 -> 12) < Excitation energies: 18 4.019134e-01 1.093671e+01 8.510687e-01 (6 -> 13) < Excitation energies: 19 4.067882e-01 1.106936e+01 8.014878e-01 (5 -> 13) < Excitation energies: 20 4.128477e-01 1.123425e+01 -7.989708e-01 (4 -> 13) < Excitation energies: 21 4.332264e-01 1.178879e+01 8.824761e-01 (4 -> 12) < Excitation energies: 22 4.489646e-01 1.221705e+01 6.683407e-01 (3 -> 9) < Excitation energies: 23 4.536081e-01 1.234340e+01 6.164500e-01 (2 -> 9) < Excitation energies: 24 4.592603e-01 1.249721e+01 8.471531e-01 (3 -> 7) < Excitation energies: 25 4.624526e-01 1.258408e+01 7.269702e-01 (3 -> 8) < Excitation energies: 26 4.650267e-01 1.265412e+01 7.654445e-01 (2 -> 7) < Excitation energies: 27 4.719535e-01 1.284261e+01 8.043599e-01 (2 -> 8) < Excitation energies: 28 4.816708e-01 1.310704e+01 9.092830e-01 (3 -> 10) < Excitation energies: 29 4.851126e-01 1.320069e+01 7.020256e-01 (3 -> 11) < Excitation energies: 30 4.907061e-01 1.335290e+01 7.014525e-01 (2 -> 10) < Excitation energies: 31 4.942311e-01 1.344882e+01 9.211268e-01 (2 -> 11) < Excitation energies: 32 5.276454e-01 1.435808e+01 8.140697e-01 (3 -> 13) < Excitation energies: 33 5.342765e-01 1.453852e+01 7.153439e-01 (2 -> 13) < Excitation energies: 34 5.356885e-01 1.457694e+01 8.337954e-01 (3 -> 12) < Excitation energies: 35 5.416618e-01 1.473948e+01 8.996554e-01 (2 -> 12) < Excitation energies: 36 7.735535e-01 2.104963e+01 9.867532e-01 (1 -> 7) < Excitation energies: 37 7.771176e-01 2.114662e+01 9.812771e-01 (1 -> 8) < Excitation energies: 38 7.958029e-01 2.165507e+01 9.737991e-01 (1 -> 9) < Excitation energies: 39 8.066992e-01 2.195158e+01 9.853437e-01 (1 -> 10) < Excitation energies: 40 8.108909e-01 2.206564e+01 9.827616e-01 (1 -> 11) < Excitation energies: 41 8.522251e-01 2.319041e+01 9.446145e-01 (1 -> 13) < Excitation energies: 42 8.577179e-01 2.333988e+01 9.500115e-01 (1 -> 12) < Excitation energies: 43 1.156743e+00 3.147684e+01 8.523967e-01 (0 -> 9) < Excitation energies: 44 1.181985e+00 3.216370e+01 9.880127e-01 (0 -> 7) < Excitation energies: 45 1.187106e+00 3.230304e+01 9.458200e-01 (0 -> 8) < Excitation energies: 46 1.208854e+00 3.289486e+01 9.933274e-01 (0 -> 10) < Excitation energies: 47 1.214215e+00 3.304075e+01 9.924121e-01 (0 -> 11) < Excitation energies: 48 1.251667e+00 3.405987e+01 8.963072e-01 (0 -> 13) < Excitation energies: 49 1.264234e+00 3.440183e+01 9.870390e-01 (0 -> 12) > Excitation energies: 1 3.013700e-01 8.200760e+00 6.680498e-01 (6 -> 7) > Excitation energies: 2 3.330597e-01 9.063089e+00 -5.619244e-01 (5 -> 7) > Excitation energies: 3 3.368353e-01 9.165827e+00 4.732791e-01 (6 -> 10) > Excitation energies: 4 3.392362e-01 9.231162e+00 -5.299332e-01 (6 -> 8) > Excitation energies: 5 3.397683e-01 9.245641e+00 -4.014114e-01 (6 -> 7) > Excitation energies: 6 3.416916e-01 9.297977e+00 4.432204e-01 (6 -> 10) > Excitation energies: 7 3.426366e-01 9.323692e+00 6.288956e-01 (5 -> 9) > Excitation energies: 8 3.432650e-01 9.340790e+00 5.283017e-01 (5 -> 7) > Excitation energies: 9 3.480161e-01 9.470077e+00 5.723338e-01 (4 -> 9) > Excitation energies: 10 3.516852e-01 9.569918e+00 6.564024e-01 (5 -> 11) > Excitation energies: 11 3.555571e-01 9.675278e+00 7.205036e-01 (4 -> 7) > Excitation energies: 12 3.592005e-01 9.774420e+00 5.125896e-01 (5 -> 9) > Excitation energies: 13 3.594414e-01 9.780976e+00 5.855148e-01 (6 -> 11) > Excitation energies: 14 3.739330e-01 1.017532e+01 9.528677e-01 (4 -> 10) > Excitation energies: 15 3.744748e-01 1.019006e+01 8.189004e-01 (4 -> 11) > Excitation energies: 16 3.936230e-01 1.071111e+01 -6.712403e-01 (6 -> 12) > Excitation energies: 17 3.953787e-01 1.075889e+01 -6.367988e-01 (5 -> 12) > Excitation energies: 18 4.022847e-01 1.094681e+01 8.422019e-01 (6 -> 13) > Excitation energies: 19 4.075612e-01 1.109039e+01 7.950061e-01 (5 -> 13) > Excitation energies: 20 4.135133e-01 1.125236e+01 -7.822943e-01 (4 -> 13) > Excitation energies: 21 4.339883e-01 1.180952e+01 8.697864e-01 (4 -> 12) > Excitation energies: 22 4.491658e-01 1.222252e+01 6.717449e-01 (3 -> 9) > Excitation energies: 23 4.540886e-01 1.235648e+01 6.174711e-01 (2 -> 9) > Excitation energies: 24 4.596311e-01 1.250730e+01 8.450985e-01 (3 -> 7) > Excitation energies: 25 4.629900e-01 1.259870e+01 7.500053e-01 (3 -> 8) > Excitation energies: 26 4.657809e-01 1.267465e+01 7.648942e-01 (2 -> 7) > Excitation energies: 27 4.726744e-01 1.286223e+01 8.117849e-01 (2 -> 8) > Excitation energies: 28 4.819902e-01 1.311573e+01 9.098822e-01 (3 -> 10) > Excitation energies: 29 4.855950e-01 1.321382e+01 7.107962e-01 (3 -> 11) > Excitation energies: 30 4.912562e-01 1.336787e+01 7.105873e-01 (2 -> 10) > Excitation energies: 31 4.949501e-01 1.346839e+01 9.209982e-01 (2 -> 11) > Excitation energies: 32 5.284798e-01 1.438078e+01 -8.114034e-01 (3 -> 13) > Excitation energies: 33 5.354739e-01 1.457110e+01 -7.595243e-01 (2 -> 13) > Excitation energies: 34 5.360946e-01 1.458799e+01 9.030254e-01 (3 -> 12) > Excitation energies: 35 5.427406e-01 1.476884e+01 8.767597e-01 (2 -> 12) > Excitation energies: 36 7.746864e-01 2.108046e+01 9.860723e-01 (1 -> 7) > Excitation energies: 37 7.784741e-01 2.118353e+01 9.819202e-01 (1 -> 8) > Excitation energies: 38 7.968456e-01 2.168345e+01 9.746709e-01 (1 -> 9) > Excitation energies: 39 8.078428e-01 2.198270e+01 9.849061e-01 (1 -> 10) > Excitation energies: 40 8.121888e-01 2.210096e+01 9.825514e-01 (1 -> 11) > Excitation energies: 41 8.534371e-01 2.322339e+01 8.934222e-01 (1 -> 13) > Excitation energies: 42 8.594416e-01 2.338678e+01 8.988009e-01 (1 -> 12) > Excitation energies: 43 1.157775e+00 3.150491e+01 8.569481e-01 (0 -> 9) > Excitation energies: 44 1.183184e+00 3.219634e+01 9.824510e-01 (0 -> 7) > Excitation energies: 45 1.188400e+00 3.233826e+01 9.508550e-01 (0 -> 8) > Excitation energies: 46 1.209984e+00 3.292561e+01 9.926536e-01 (0 -> 10) > Excitation energies: 47 1.215528e+00 3.307645e+01 9.919832e-01 (0 -> 11) > Excitation energies: 48 1.253192e+00 3.410137e+01 8.851394e-01 (0 -> 13) > Excitation energies: 49 1.265793e+00 3.444425e+01 9.731684e-01 (0 -> 12) < Total dipole moment: 0 -1.969623e-02 -3.169504e-02 -1.213186e-02 3.923900e-02 -5.006284e-02 -8.056078e-02 -3.083611e-02 9.973562e-02 < Total dipole moment: 1 -5.771025e-03 -2.749476e-02 -7.619955e-03 2.910893e-02 -1.466848e-02 -6.988471e-02 -1.936800e-02 7.398755e-02 < Total dipole moment: 2 3.537286e-03 -2.384172e-02 -5.233231e-03 2.466428e-02 8.990887e-03 -6.059963e-02 -1.330155e-02 6.269037e-02 < Total dipole moment: 3 3.641470e-02 -1.848640e-02 2.111692e-03 4.089299e-02 9.255694e-02 -4.698776e-02 5.367388e-03 1.039396e-01 < Total dipole moment: 4 3.841692e-02 -2.064270e-02 5.991727e-04 4.361582e-02 9.764609e-02 -5.246851e-02 1.522945e-03 1.108604e-01 < Total dipole moment: 5 1.291041e-02 -2.222558e-02 -2.574797e-03 2.583185e-02 3.281500e-02 -5.649179e-02 -6.544482e-03 6.565803e-02 < Total dipole moment: 6 2.665749e-02 -1.896212e-02 -1.507772e-03 3.274839e-02 6.775661e-02 -4.819690e-02 -3.832375e-03 8.323813e-02 < Total dipole moment: 7 -8.026113e-03 -2.917852e-02 -7.602521e-03 3.120261e-02 -2.040035e-02 -7.416443e-02 -1.932368e-02 7.930915e-02 < Total dipole moment: 8 -3.640949e-02 -2.820459e-02 -1.248225e-02 4.771746e-02 -9.254370e-02 -7.168894e-02 -3.172671e-02 1.212857e-01 < Total dipole moment: 9 3.754064e-03 -3.371983e-02 -1.424837e-02 3.679859e-02 9.541881e-03 -8.570728e-02 -3.621575e-02 9.353270e-02 < Total dipole moment: 10 -4.560700e-02 -3.403632e-02 -8.638202e-03 5.755943e-02 -1.159214e-01 -8.651172e-02 -2.195612e-02 1.463015e-01 < Total dipole moment: 11 -1.761297e-02 -2.990068e-02 -1.306358e-02 3.707998e-02 -4.476773e-02 -7.599996e-02 -3.320432e-02 9.424792e-02 < Total dipole moment: 12 -2.608441e-03 -2.873646e-02 -6.675566e-03 2.961674e-02 -6.629996e-03 -7.304080e-02 -1.696760e-02 7.527825e-02 < Total dipole moment: 13 9.499161e-03 -2.684451e-02 -4.169215e-03 2.877923e-02 2.414446e-02 -6.823194e-02 -1.059709e-02 7.314951e-02 < Total dipole moment: 14 2.070290e-02 -2.668185e-02 -2.027417e-02 3.939001e-02 5.262153e-02 -6.781852e-02 -5.153180e-02 1.001194e-01 < Total dipole moment: 15 -1.930778e-02 -4.384169e-02 -8.509893e-03 4.865493e-02 -4.907550e-02 -1.114345e-01 -2.163000e-02 1.236685e-01 < Total dipole moment: 16 -1.853674e-02 -1.596644e-02 8.097304e-03 2.577022e-02 -4.711571e-02 -4.058266e-02 2.058130e-02 6.550139e-02 < Total dipole moment: 17 -4.610262e-02 -1.643238e-02 -6.905163e-03 4.942829e-02 -1.171812e-01 -4.176696e-02 -1.755118e-02 1.256342e-01 < Total dipole moment: 18 1.230360e-01 1.073397e-03 1.497554e-02 1.239487e-01 3.127264e-01 2.728304e-03 3.806403e-02 3.150462e-01 < Total dipole moment: 19 3.057025e-02 -1.455482e-02 -3.320295e-03 3.402069e-02 7.770185e-02 -3.699467e-02 -8.439350e-03 8.647199e-02 < Total dipole moment: 20 3.607062e-02 -2.358602e-02 -1.132056e-02 4.455945e-02 9.168239e-02 -5.994969e-02 -2.877399e-02 1.132589e-01 < Total dipole moment: 21 -9.612642e-02 -1.533428e-02 -9.023651e-03 9.775916e-02 -2.443290e-01 -3.897587e-02 -2.293584e-02 2.484791e-01 < Total dipole moment: 22 -7.039095e-02 -4.900236e-02 -6.013399e-03 8.597836e-02 -1.789160e-01 -1.245516e-01 -1.528454e-02 2.185352e-01 < Total dipole moment: 23 -6.235883e-03 -2.314255e-02 -2.118064e-02 3.198568e-02 -1.585004e-02 -5.882251e-02 -5.383582e-02 8.129949e-02 < Total dipole moment: 24 -1.319200e-01 -5.925147e-02 -2.475182e-02 1.467184e-01 -3.353073e-01 -1.506022e-01 -6.291287e-02 3.729210e-01 < Total dipole moment: 25 -7.578900e-02 -5.825730e-02 -1.692468e-02 9.707899e-02 -1.926365e-01 -1.480753e-01 -4.301825e-02 2.467502e-01 < Total dipole moment: 26 -7.234136e-02 -3.974323e-02 -3.255302e-02 8.872708e-02 -1.838734e-01 -1.010172e-01 -8.274154e-02 2.255218e-01 < Total dipole moment: 27 -1.246820e-02 -3.222212e-02 -2.573888e-02 4.308376e-02 -3.169100e-02 -8.190047e-02 -6.542171e-02 1.095080e-01 < Total dipole moment: 28 -5.874066e-02 -5.093301e-02 -1.767416e-02 7.973088e-02 -1.493039e-01 -1.294588e-01 -4.492323e-02 2.026557e-01 < Total dipole moment: 29 -4.987613e-02 -4.994412e-02 -1.858009e-02 7.298811e-02 -1.267725e-01 -1.269453e-01 -4.722590e-02 1.855173e-01 < Total dipole moment: 30 -3.011896e-02 -4.253807e-02 -1.982522e-02 5.576449e-02 -7.655476e-02 -1.081210e-01 -5.039070e-02 1.417392e-01 < Total dipole moment: 31 -2.381517e-02 -4.134223e-02 -2.067871e-02 5.199953e-02 -6.053214e-02 -1.050815e-01 -5.256004e-02 1.321696e-01 < Total dipole moment: 32 -3.987059e-02 -4.257880e-02 -3.136413e-03 5.841623e-02 -1.013409e-01 -1.082245e-01 -7.971967e-03 1.484793e-01 < Total dipole moment: 33 -1.299909e-02 -1.475776e-02 -1.603607e-02 2.537565e-02 -3.304040e-02 -3.751049e-02 -4.075964e-02 6.449848e-02 < Total dipole moment: 34 -1.319967e-01 -3.490889e-02 -7.453967e-03 1.367381e-01 -3.355022e-01 -8.872957e-02 -1.894610e-02 3.475537e-01 < Total dipole moment: 35 -7.852491e-02 -4.824130e-03 -1.973077e-02 8.110941e-02 -1.995905e-01 -1.226172e-02 -5.015062e-02 2.061596e-01 < Total dipole moment: 36 -7.173506e-02 -5.754972e-02 -3.639467e-02 9.890632e-02 -1.823324e-01 -1.462768e-01 -9.250603e-02 2.513948e-01 < Total dipole moment: 37 1.079581e-02 -5.769274e-02 -2.162445e-02 6.255092e-02 2.744022e-02 -1.466403e-01 -5.496387e-02 1.589886e-01 < Total dipole moment: 38 1.991500e-02 -4.678400e-02 -1.496902e-02 5.300397e-02 5.061888e-02 -1.189131e-01 -3.804745e-02 1.347227e-01 < Total dipole moment: 39 5.876345e-02 -3.480698e-02 -2.294072e-02 7.204821e-02 1.493618e-01 -8.847052e-02 -5.830949e-02 1.831283e-01 < Total dipole moment: 40 -5.406248e-03 -6.468714e-02 -1.126589e-02 6.588304e-02 -1.374131e-02 -1.644184e-01 -2.863505e-02 1.674580e-01 < Total dipole moment: 41 7.777054e-02 -3.090760e-02 -1.152694e-02 8.447725e-02 1.976730e-01 -7.855929e-02 -2.929856e-02 2.147198e-01 < Total dipole moment: 42 -7.189697e-02 -2.705717e-02 -1.228214e-02 7.779534e-02 -1.827439e-01 -6.877248e-02 -3.121810e-02 1.977361e-01 < Total dipole moment: 43 -2.621962e-02 -5.870472e-02 -2.212908e-02 6.799566e-02 -6.664365e-02 -1.492126e-01 -5.624651e-02 1.728278e-01 < Total dipole moment: 44 -1.277929e-01 -7.134343e-02 -4.360508e-02 1.527165e-01 -3.248172e-01 -1.813370e-01 -1.108331e-01 3.881666e-01 < Total dipole moment: 45 -4.361711e-02 -7.044818e-02 -2.825184e-02 8.754179e-02 -1.108637e-01 -1.790614e-01 -7.180904e-02 2.225091e-01 < Total dipole moment: 46 4.674951e-03 -4.819113e-02 -3.007636e-02 5.699849e-02 1.188254e-02 -1.224896e-01 -7.644651e-02 1.448757e-01 < Total dipole moment: 47 -6.089882e-02 -7.864063e-02 -1.819500e-02 1.011142e-01 -1.547894e-01 -1.998846e-01 -4.624708e-02 2.570066e-01 < Total dipole moment: 48 2.132349e-02 -4.712094e-02 -1.912588e-02 5.514412e-02 5.419892e-02 -1.197695e-01 -4.861314e-02 1.401624e-01 < Total dipole moment: 49 -1.390392e-01 -3.994377e-02 -1.933355e-02 1.459493e-01 -3.534025e-01 -1.015269e-01 -4.914100e-02 3.709661e-01 > Total dipole moment: 0 -4.392786e-02 -4.079049e-02 -6.548636e-03 6.030261e-02 -1.116535e-01 -1.036791e-01 -1.664498e-02 1.532740e-01 > Total dipole moment: 1 -3.026022e-02 -3.778332e-02 -5.180272e-03 4.868363e-02 -7.691382e-02 -9.603564e-02 -1.316694e-02 1.237415e-01 > Total dipole moment: 2 -1.496727e-02 -3.347490e-02 -3.336631e-03 3.682012e-02 -3.804302e-02 -8.508472e-02 -8.480873e-03 9.358743e-02 > Total dipole moment: 3 1.693756e-02 -2.566205e-02 1.812474e-03 3.080109e-02 4.305100e-02 -6.522643e-02 4.606851e-03 7.828857e-02 > Total dipole moment: 4 3.558884e-02 -2.738224e-02 5.843839e-03 4.528248e-02 9.045783e-02 -6.959873e-02 1.485356e-02 1.150966e-01 > Total dipole moment: 5 -2.495014e-02 -3.440800e-02 -8.151044e-03 4.327654e-02 -6.341695e-02 -8.745642e-02 -2.071789e-02 1.099980e-01 > Total dipole moment: 6 -1.389962e-02 -3.178433e-02 -5.451649e-03 3.511643e-02 -3.532932e-02 -8.078772e-02 -1.385671e-02 8.925708e-02 > Total dipole moment: 7 -2.483282e-02 -3.919770e-02 -6.240826e-03 4.681961e-02 -6.311874e-02 -9.963062e-02 -1.586260e-02 1.190036e-01 > Total dipole moment: 8 -3.952360e-02 -3.612378e-02 -1.060635e-02 5.458513e-02 -1.004590e-01 -9.181751e-02 -2.695866e-02 1.387416e-01 > Total dipole moment: 9 -1.123782e-02 -4.225294e-02 -8.446409e-03 4.453022e-02 -2.856369e-02 -1.073963e-01 -2.146863e-02 1.131846e-01 > Total dipole moment: 10 -6.519817e-02 -4.283120e-02 -9.478055e-03 7.858210e-02 -1.657173e-01 -1.088661e-01 -2.409082e-02 1.997358e-01 > Total dipole moment: 11 -4.773231e-02 -3.884848e-02 -7.526698e-03 6.200184e-02 -1.213234e-01 -9.874301e-02 -1.913096e-02 1.575930e-01 > Total dipole moment: 12 -3.303984e-02 -3.912298e-02 -7.269297e-03 5.172119e-02 -8.397892e-02 -9.944071e-02 -1.847671e-02 1.314622e-01 > Total dipole moment: 13 6.051843e-03 -3.561441e-02 -4.140474e-03 3.636144e-02 1.538225e-02 -9.052282e-02 -1.052404e-02 9.242159e-02 > Total dipole moment: 14 6.930364e-03 -3.084319e-02 -1.816558e-02 3.645985e-02 1.761523e-02 -7.839560e-02 -4.617230e-02 9.267172e-02 > Total dipole moment: 15 -3.276197e-02 -5.546874e-02 -8.072565e-03 6.492530e-02 -8.327264e-02 -1.409875e-01 -2.051842e-02 1.650237e-01 > Total dipole moment: 16 -6.874072e-02 -2.233479e-02 6.452278e-03 7.256557e-02 -1.747215e-01 -5.676937e-02 1.640006e-02 1.844433e-01 > Total dipole moment: 17 -9.165608e-02 -2.222292e-02 -7.502558e-03 9.460964e-02 -2.329666e-01 -5.648505e-02 -1.906960e-02 2.404738e-01 > Total dipole moment: 18 1.460915e-01 -5.696105e-03 7.471611e-03 1.463933e-01 3.713275e-01 -1.447806e-02 1.899095e-02 3.720946e-01 > Total dipole moment: 19 6.235225e-02 -2.139129e-02 -1.253032e-02 6.709992e-02 1.584836e-01 -5.437125e-02 -3.184891e-02 1.705510e-01 > Total dipole moment: 20 5.062780e-02 -2.956534e-02 -1.110157e-02 5.967016e-02 1.286830e-01 -7.514762e-02 -2.821738e-02 1.516664e-01 > Total dipole moment: 21 -1.599691e-01 -1.689638e-02 -8.059591e-03 1.610607e-01 -4.066009e-01 -4.294632e-02 -2.048544e-02 4.093756e-01 > Total dipole moment: 22 -9.996538e-02 -5.904381e-02 -1.242410e-03 1.161068e-01 -2.540867e-01 -1.500744e-01 -3.157892e-03 2.951141e-01 > Total dipole moment: 23 -3.868336e-02 -3.123400e-02 -9.551983e-03 5.062811e-02 -9.832332e-02 -7.938891e-02 -2.427872e-02 1.286838e-01 > Total dipole moment: 24 -1.713293e-01 -7.047454e-02 -1.588720e-02 1.859376e-01 -4.354756e-01 -1.791284e-01 -4.038124e-02 4.726063e-01 > Total dipole moment: 25 -1.203335e-01 -7.299611e-02 -3.305962e-03 1.407818e-01 -3.058572e-01 -1.855376e-01 -8.402918e-03 3.578316e-01 > Total dipole moment: 26 -1.133239e-01 -4.866453e-02 -1.836128e-02 1.246903e-01 -2.880407e-01 -1.236929e-01 -4.666974e-02 3.169313e-01 > Total dipole moment: 27 -5.900393e-02 -4.359984e-02 -7.407558e-03 7.373793e-02 -1.499731e-01 -1.108198e-01 -1.882814e-02 1.874231e-01 > Total dipole moment: 28 -8.660964e-02 -6.152166e-02 -1.251166e-02 1.069705e-01 -2.201398e-01 -1.563725e-01 -3.180149e-02 2.718919e-01 > Total dipole moment: 29 -8.215699e-02 -6.185537e-02 -9.775116e-03 1.033025e-01 -2.088223e-01 -1.572207e-01 -2.484587e-02 2.625689e-01 > Total dipole moment: 30 -5.735579e-02 -5.187182e-02 -1.129666e-02 7.815361e-02 -1.457839e-01 -1.318450e-01 -2.871325e-02 1.986467e-01 > Total dipole moment: 31 -5.293654e-02 -5.168618e-02 -8.863694e-03 7.451378e-02 -1.345513e-01 -1.313732e-01 -2.252927e-02 1.893952e-01 > Total dipole moment: 32 -4.045019e-02 -5.133680e-02 -2.471379e-03 6.540483e-02 -1.028141e-01 -1.304851e-01 -6.281621e-03 1.662425e-01 > Total dipole moment: 33 -2.543310e-03 -1.499430e-02 -1.117930e-02 1.887522e-02 -6.464449e-03 -3.811171e-02 -2.841495e-02 4.797604e-02 > Total dipole moment: 34 -2.394366e-01 -4.490401e-02 -1.321358e-03 2.436144e-01 -6.085872e-01 -1.141346e-01 -3.358558e-03 6.192063e-01 > Total dipole moment: 35 -1.443626e-01 -7.293779e-03 -9.737447e-03 1.448743e-01 -3.669331e-01 -1.853894e-02 -2.475013e-02 3.682339e-01 > Total dipole moment: 36 -1.013788e-01 -7.463596e-02 -1.838760e-02 1.272254e-01 -2.576793e-01 -1.897057e-01 -4.673662e-02 3.233747e-01 > Total dipole moment: 37 -2.680398e-02 -7.788363e-02 1.768599e-03 8.238592e-02 -6.812894e-02 -1.979605e-01 4.495331e-03 2.094042e-01 > Total dipole moment: 38 -5.607770e-03 -6.412283e-02 1.447620e-03 6.438385e-02 -1.425353e-02 -1.629840e-01 3.679484e-03 1.636475e-01 > Total dipole moment: 39 4.621759e-02 -4.974223e-02 -1.125127e-02 6.882548e-02 1.174734e-01 -1.264322e-01 -2.859788e-02 1.749369e-01 > Total dipole moment: 40 -1.647456e-02 -8.288899e-02 -5.672641e-04 8.451223e-02 -4.187415e-02 -2.106828e-01 -1.441842e-03 2.148087e-01 > Total dipole moment: 41 8.399819e-02 -4.362928e-02 -4.110687e-03 9.474232e-02 2.135021e-01 -1.108946e-01 -1.044833e-02 2.408110e-01 > Total dipole moment: 42 -1.145990e-01 -3.736039e-02 -1.522137e-03 1.205448e-01 -2.912817e-01 -9.496067e-02 -3.868887e-03 3.063944e-01 > Total dipole moment: 43 -6.645242e-02 -7.393839e-02 -8.251340e-03 9.975417e-02 -1.689052e-01 -1.879327e-01 -2.097282e-02 2.535498e-01 > Total dipole moment: 44 -1.791824e-01 -8.677312e-02 -2.660776e-02 2.008579e-01 -4.554364e-01 -2.205553e-01 -6.763020e-02 5.105300e-01 > Total dipole moment: 45 -1.031407e-01 -8.897328e-02 -6.606258e-03 1.363741e-01 -2.621575e-01 -2.261476e-01 -1.679144e-02 3.466284e-01 > Total dipole moment: 46 -3.035154e-02 -6.150225e-02 -1.969517e-02 7.135575e-02 -7.714593e-02 -1.563232e-01 -5.006014e-02 1.813683e-01 > Total dipole moment: 47 -9.405606e-02 -9.525455e-02 -8.899233e-03 1.341610e-01 -2.390667e-01 -2.421130e-01 -2.261960e-02 3.410033e-01 > Total dipole moment: 48 2.437007e-02 -5.960547e-02 -1.214220e-02 6.552973e-02 6.194254e-02 -1.515020e-01 -3.086239e-02 1.665600e-01 > Total dipole moment: 49 -2.338183e-01 -4.757501e-02 -9.306214e-03 2.387907e-01 -5.943070e-01 -1.209236e-01 -2.365404e-02 6.069455e-01 < Electronic dipole moment: 0 7.904946e-03 -2.053173e-02 1.961550e-03 2.208818e-02 2.009237e-02 -5.218645e-02 4.985764e-03 5.614256e-02 < Electronic dipole moment: 1 2.183016e-02 -1.633144e-02 6.473451e-03 2.802101e-02 5.548673e-02 -4.151038e-02 1.645387e-02 7.122232e-02 < Electronic dipole moment: 2 3.113847e-02 -1.267841e-02 8.860175e-03 3.476850e-02 7.914610e-02 -3.222530e-02 2.252032e-02 8.837274e-02 < Electronic dipole moment: 3 6.401588e-02 -7.323085e-03 1.620510e-02 6.643994e-02 1.627122e-01 -1.861343e-02 4.118926e-02 1.688735e-01 < Electronic dipole moment: 4 6.601810e-02 -9.479380e-03 1.469258e-02 6.829436e-02 1.678013e-01 -2.409418e-02 3.734482e-02 1.735870e-01 < Electronic dipole moment: 5 4.051159e-02 -1.106226e-02 1.151861e-02 4.354585e-02 1.029702e-01 -2.811746e-02 2.927739e-02 1.106825e-01 < Electronic dipole moment: 6 5.425867e-02 -7.798799e-03 1.258563e-02 5.624254e-02 1.379118e-01 -1.982257e-02 3.198950e-02 1.429543e-01 < Electronic dipole moment: 7 1.957507e-02 -1.801521e-02 6.490885e-03 2.738362e-02 4.975487e-02 -4.579010e-02 1.649819e-02 6.960223e-02 < Electronic dipole moment: 8 -8.808306e-03 -1.704128e-02 1.611161e-03 1.925064e-02 -2.238849e-02 -4.331461e-02 4.095163e-03 4.893026e-02 < Electronic dipole moment: 9 3.135524e-02 -2.255651e-02 -1.549634e-04 3.862605e-02 7.969710e-02 -5.733295e-02 -3.938778e-04 9.817764e-02 < Electronic dipole moment: 10 -1.800582e-02 -2.287300e-02 5.455204e-03 2.961660e-02 -4.576623e-02 -5.813739e-02 1.386575e-02 7.527791e-02 < Electronic dipole moment: 11 9.988205e-03 -1.873736e-02 1.029825e-03 2.125826e-02 2.538749e-02 -4.762563e-02 2.617556e-03 5.403311e-02 < Electronic dipole moment: 12 2.499274e-02 -1.757314e-02 7.417840e-03 3.144005e-02 6.352522e-02 -4.466647e-02 1.885427e-02 7.991265e-02 < Electronic dipole moment: 13 3.710034e-02 -1.568119e-02 9.924191e-03 4.148282e-02 9.429968e-02 -3.985761e-02 2.522478e-02 1.054388e-01 < Electronic dipole moment: 14 4.830408e-02 -1.551854e-02 -6.180761e-03 5.111077e-02 1.227767e-01 -3.944419e-02 -1.570993e-02 1.299106e-01 < Electronic dipole moment: 15 8.293397e-03 -3.267837e-02 5.583512e-03 3.417356e-02 2.107972e-02 -8.306015e-02 1.419188e-02 8.686054e-02 < Electronic dipole moment: 16 9.064438e-03 -4.803127e-03 2.219071e-02 2.444712e-02 2.303951e-02 -1.220833e-02 5.640317e-02 6.213839e-02 < Electronic dipole moment: 17 -1.850144e-02 -5.269063e-03 7.188243e-03 2.053624e-02 -4.702597e-02 -1.339263e-02 1.827069e-02 5.219792e-02 < Electronic dipole moment: 18 1.506372e-01 1.223672e-02 2.906895e-02 1.539036e-01 3.828816e-01 3.110263e-02 7.388590e-02 3.911839e-01 < Electronic dipole moment: 19 5.817143e-02 -3.391502e-03 1.077311e-02 5.925772e-02 1.478571e-01 -8.620339e-03 2.738252e-02 1.506181e-01 < Electronic dipole moment: 20 6.367180e-02 -1.242270e-02 2.772848e-03 6.493158e-02 1.618376e-01 -3.157536e-02 7.047879e-03 1.650397e-01 < Electronic dipole moment: 21 -6.852524e-02 -4.170965e-03 5.069754e-03 6.883900e-02 -1.741738e-01 -1.060154e-02 1.288603e-02 1.749713e-01 < Electronic dipole moment: 22 -4.278977e-02 -3.783904e-02 8.080007e-03 5.768920e-02 -1.087608e-01 -9.617726e-02 2.053733e-02 1.466314e-01 < Electronic dipole moment: 23 2.136530e-02 -1.197923e-02 -7.087232e-03 2.549915e-02 5.430518e-02 -3.044818e-02 -1.801395e-02 6.481240e-02 < Electronic dipole moment: 24 -1.043188e-01 -4.808815e-02 -1.065842e-02 1.153624e-01 -2.651521e-01 -1.222279e-01 -2.709100e-02 2.932221e-01 < Electronic dipole moment: 25 -4.818782e-02 -4.709399e-02 -2.831272e-03 6.743831e-02 -1.224813e-01 -1.197010e-01 -7.196376e-03 1.714111e-01 < Electronic dipole moment: 26 -4.474018e-02 -2.857991e-02 -1.845961e-02 5.620723e-02 -1.137182e-01 -7.264289e-02 -4.691967e-02 1.428645e-01 < Electronic dipole moment: 27 1.513298e-02 -2.105880e-02 -1.164547e-02 2.842705e-02 3.846421e-02 -5.352614e-02 -2.959984e-02 7.225437e-02 < Electronic dipole moment: 28 -3.113948e-02 -3.976970e-02 -3.580751e-03 5.063712e-02 -7.914868e-02 -1.010845e-01 -9.101362e-03 1.287067e-01 < Electronic dipole moment: 29 -2.227495e-02 -3.878081e-02 -4.486687e-03 4.494725e-02 -5.661730e-02 -9.857100e-02 -1.140402e-02 1.142445e-01 < Electronic dipole moment: 30 -2.517775e-03 -3.137475e-02 -5.731816e-03 3.199325e-02 -6.399548e-03 -7.974668e-02 -1.456882e-02 8.131874e-02 < Electronic dipole moment: 31 3.786009e-03 -3.017891e-02 -6.585302e-03 3.112019e-02 9.623077e-03 -7.670715e-02 -1.673817e-02 7.909966e-02 < Electronic dipole moment: 32 -1.226941e-02 -3.141549e-02 1.095699e-02 3.546163e-02 -3.118573e-02 -7.985022e-02 2.784990e-02 9.013448e-02 < Electronic dipole moment: 33 1.460209e-02 -3.594442e-03 -1.942668e-03 1.516295e-02 3.711481e-02 -9.136163e-03 -4.937769e-03 3.854037e-02 < Electronic dipole moment: 34 -1.043955e-01 -2.374557e-02 6.639439e-03 1.072677e-01 -2.653469e-01 -6.035524e-02 1.687577e-02 2.726473e-01 < Electronic dipole moment: 35 -5.092373e-02 6.339187e-03 -5.637364e-03 5.162549e-02 -1.294352e-01 1.611261e-02 -1.432875e-02 1.312189e-01 < Electronic dipole moment: 36 -4.413388e-02 -4.638640e-02 -2.230126e-02 6.780003e-02 -1.121771e-01 -1.179025e-01 -5.668416e-02 1.723305e-01 < Electronic dipole moment: 37 3.839699e-02 -4.652942e-02 -7.531040e-03 6.079500e-02 9.759544e-02 -1.182660e-01 -1.914200e-02 1.545255e-01 < Electronic dipole moment: 38 4.751618e-02 -3.562068e-02 -8.756106e-04 5.939181e-02 1.207741e-01 -9.053876e-02 -2.225581e-03 1.509589e-01 < Electronic dipole moment: 39 8.636463e-02 -2.364366e-02 -8.847310e-03 8.997859e-02 2.195170e-01 -6.009619e-02 -2.248762e-02 2.287028e-01 < Electronic dipole moment: 40 2.219493e-02 -5.352383e-02 2.827511e-03 5.801215e-02 5.641390e-02 -1.360440e-01 7.186817e-03 1.474522e-01 < Electronic dipole moment: 41 1.053717e-01 -1.974428e-02 2.566469e-03 1.072363e-01 2.678282e-01 -5.018496e-02 6.523314e-03 2.725675e-01 < Electronic dipole moment: 42 -4.429579e-02 -1.589385e-02 1.811263e-03 4.709578e-02 -1.125887e-01 -4.039815e-02 4.603771e-03 1.197055e-01 < Electronic dipole moment: 43 1.381556e-03 -4.754141e-02 -8.035671e-03 4.823553e-02 3.511566e-03 -1.208382e-01 -2.042464e-02 1.226025e-01 < Electronic dipole moment: 44 -1.001917e-01 -6.018011e-02 -2.951167e-02 1.205445e-01 -2.546620e-01 -1.529626e-01 -7.501120e-02 3.063935e-01 < Electronic dipole moment: 45 -1.601593e-02 -5.928486e-02 -1.415844e-02 6.302116e-02 -4.070845e-02 -1.506871e-01 -3.598717e-02 1.601838e-01 < Electronic dipole moment: 46 3.227613e-02 -3.702781e-02 -1.598296e-02 5.165522e-02 8.203776e-02 -9.411532e-02 -4.062464e-02 1.312945e-01 < Electronic dipole moment: 47 -3.329764e-02 -6.747731e-02 -4.101592e-03 7.535744e-02 -8.463417e-02 -1.715102e-01 -1.042521e-02 1.915395e-01 < Electronic dipole moment: 48 4.892467e-02 -3.595762e-02 -5.032470e-03 6.092536e-02 1.243541e-01 -9.139518e-02 -1.279127e-02 1.548569e-01 < Electronic dipole moment: 49 -1.114380e-01 -2.878045e-02 -5.240149e-03 1.152138e-01 -2.832473e-01 -7.315262e-02 -1.331913e-02 2.928442e-01 > Electronic dipole moment: 0 -1.669321e-02 -2.966119e-02 -7.720918e-03 3.490074e-02 -4.242992e-02 -7.539123e-02 -1.962462e-02 8.870886e-02 > Electronic dipole moment: 1 -3.025568e-03 -2.665402e-02 -6.352554e-03 2.756712e-02 -7.690228e-03 -6.774778e-02 -1.614659e-02 7.006864e-02 > Electronic dipole moment: 2 1.226738e-02 -2.234560e-02 -4.508914e-03 2.588715e-02 3.118057e-02 -5.679686e-02 -1.146052e-02 6.579859e-02 > Electronic dipole moment: 3 4.417221e-02 -1.453275e-02 6.401917e-04 4.650586e-02 1.122746e-01 -3.693857e-02 1.627205e-03 1.182061e-01 > Electronic dipole moment: 4 6.282349e-02 -1.625294e-02 4.671556e-03 6.505976e-02 1.596814e-01 -4.131087e-02 1.187391e-02 1.653655e-01 > Electronic dipole moment: 5 2.284509e-03 -2.327870e-02 -9.323326e-03 2.518017e-02 5.806645e-03 -5.916856e-02 -2.369754e-02 6.400163e-02 > Electronic dipole moment: 6 1.333503e-02 -2.065503e-02 -6.623932e-03 2.546232e-02 3.389427e-02 -5.249986e-02 -1.683636e-02 6.471878e-02 > Electronic dipole moment: 7 2.401835e-03 -2.806840e-02 -7.413109e-03 2.913002e-02 6.104857e-03 -7.134276e-02 -1.884225e-02 7.404113e-02 > Electronic dipole moment: 8 -1.228894e-02 -2.499448e-02 -1.177863e-02 3.024035e-02 -3.123539e-02 -6.352965e-02 -2.993831e-02 7.686331e-02 > Electronic dipole moment: 9 1.599683e-02 -3.112364e-02 -9.618691e-03 3.629185e-02 4.065990e-02 -7.910841e-02 -2.444828e-02 9.224471e-02 > Electronic dipole moment: 10 -3.796352e-02 -3.170190e-02 -1.065034e-02 5.059317e-02 -9.649367e-02 -8.057821e-02 -2.707046e-02 1.285950e-01 > Electronic dipole moment: 11 -2.049766e-02 -2.771918e-02 -8.698980e-03 3.555530e-02 -5.209986e-02 -7.045515e-02 -2.211061e-02 9.037257e-02 > Electronic dipole moment: 12 -5.805193e-03 -2.799368e-02 -8.441579e-03 2.980950e-02 -1.475533e-02 -7.115285e-02 -2.145636e-02 7.576822e-02 > Electronic dipole moment: 13 3.328649e-02 -2.448511e-02 -5.312756e-03 4.166217e-02 8.460584e-02 -6.223496e-02 -1.350368e-02 1.058947e-01 > Electronic dipole moment: 14 3.416502e-02 -1.971390e-02 -1.933786e-02 4.392993e-02 8.683882e-02 -5.010774e-02 -4.915194e-02 1.116588e-01 > Electronic dipole moment: 15 -5.527319e-03 -4.433945e-02 -9.244848e-03 4.562899e-02 -1.404905e-02 -1.126997e-01 -2.349806e-02 1.159774e-01 > Electronic dipole moment: 16 -4.150607e-02 -1.120549e-02 5.279995e-03 4.331507e-02 -1.054979e-01 -2.848151e-02 1.342041e-02 1.100959e-01 > Electronic dipole moment: 17 -6.442143e-02 -1.109363e-02 -8.674840e-03 6.594272e-02 -1.637430e-01 -2.819719e-02 -2.204925e-02 1.676097e-01 > Electronic dipole moment: 18 1.733261e-01 5.433194e-03 6.299329e-03 1.735256e-01 4.405511e-01 1.380980e-02 1.601130e-02 4.410582e-01 > Electronic dipole moment: 19 8.958690e-02 -1.026199e-02 -1.370261e-02 9.120791e-02 2.277072e-01 -2.608339e-02 -3.482856e-02 2.318274e-01 > Electronic dipole moment: 20 7.786245e-02 -1.843605e-02 -1.227385e-02 8.095119e-02 1.979066e-01 -4.685976e-02 -3.119702e-02 2.057575e-01 > Electronic dipole moment: 21 -1.327344e-01 -5.767080e-03 -9.231874e-03 1.331800e-01 -3.373773e-01 -1.465846e-02 -2.346509e-02 3.385099e-01 > Electronic dipole moment: 22 -7.273073e-02 -4.791452e-02 -2.414693e-03 8.712858e-02 -1.848631e-01 -1.217866e-01 -6.137538e-03 2.214588e-01 > Electronic dipole moment: 23 -1.144871e-02 -2.010470e-02 -1.072427e-02 2.550062e-02 -2.909973e-02 -5.110105e-02 -2.725837e-02 6.481613e-02 > Electronic dipole moment: 24 -1.440946e-01 -5.934524e-02 -1.705948e-02 1.567678e-01 -3.662520e-01 -1.508406e-01 -4.336088e-02 3.984641e-01 > Electronic dipole moment: 25 -9.309882e-02 -6.186681e-02 -4.478244e-03 1.118702e-01 -2.366337e-01 -1.572498e-01 -1.138256e-02 2.843458e-01 > Electronic dipole moment: 26 -8.608926e-02 -3.753523e-02 -1.953357e-02 9.592609e-02 -2.188171e-01 -9.540506e-02 -4.964938e-02 2.438198e-01 > Electronic dipole moment: 27 -3.176928e-02 -3.247054e-02 -8.579840e-03 4.623026e-02 -8.074947e-02 -8.253189e-02 -2.180778e-02 1.175056e-01 > Electronic dipole moment: 28 -5.937499e-02 -5.039236e-02 -1.368395e-02 7.906978e-02 -1.509162e-01 -1.280846e-01 -3.478113e-02 2.009754e-01 > Electronic dipole moment: 29 -5.492234e-02 -5.072607e-02 -1.094740e-02 7.556086e-02 -1.395987e-01 -1.289328e-01 -2.782552e-02 1.920566e-01 > Electronic dipole moment: 30 -3.012114e-02 -4.074252e-02 -1.246894e-02 5.217960e-02 -7.656032e-02 -1.035572e-01 -3.169290e-02 1.326273e-01 > Electronic dipole moment: 31 -2.570189e-02 -4.055688e-02 -1.003598e-02 4.905271e-02 -6.532770e-02 -1.030853e-01 -2.550891e-02 1.246796e-01 > Electronic dipole moment: 32 -1.321554e-02 -4.020750e-02 -3.643662e-03 4.248022e-02 -3.359055e-02 -1.021973e-01 -9.261266e-03 1.079740e-01 > Electronic dipole moment: 33 2.469134e-02 -3.864998e-03 -1.235158e-02 2.787763e-02 6.275914e-02 -9.823846e-03 -3.139459e-02 7.085788e-02 > Electronic dipole moment: 34 -2.122019e-01 -3.377471e-02 -2.493641e-03 2.148874e-01 -5.393636e-01 -8.584678e-02 -6.338204e-03 5.461895e-01 > Electronic dipole moment: 35 -1.171279e-01 3.835519e-03 -1.090973e-02 1.176974e-01 -2.977095e-01 9.748920e-03 -2.772977e-02 2.991571e-01 > Electronic dipole moment: 36 -7.414417e-02 -6.350667e-02 -1.955988e-02 9.956426e-02 -1.884557e-01 -1.614179e-01 -4.971626e-02 2.530672e-01 > Electronic dipole moment: 37 4.306707e-04 -6.675433e-02 5.963164e-04 6.675838e-02 1.094656e-03 -1.696726e-01 1.515685e-03 1.696829e-01 > Electronic dipole moment: 38 2.162688e-02 -5.299354e-02 2.753379e-04 5.723734e-02 5.497006e-02 -1.346962e-01 6.998392e-04 1.454828e-01 > Electronic dipole moment: 39 7.345224e-02 -3.861293e-02 -1.242355e-02 8.390789e-02 1.866970e-01 -9.814431e-02 -3.157752e-02 2.132726e-01 > Electronic dipole moment: 40 1.076010e-02 -7.175969e-02 -1.739546e-03 7.258278e-02 2.734944e-02 -1.823950e-01 -4.421487e-03 1.844871e-01 > Electronic dipole moment: 41 1.112328e-01 -3.249998e-02 -5.282969e-03 1.160039e-01 2.827257e-01 -8.260673e-02 -1.342797e-02 2.948525e-01 > Electronic dipole moment: 42 -8.736438e-02 -2.623110e-02 -2.694419e-03 9.125714e-02 -2.220582e-01 -6.667281e-02 -6.848532e-03 2.319526e-01 > Electronic dipole moment: 43 -3.921776e-02 -6.280909e-02 -9.423623e-03 7.464462e-02 -9.968163e-02 -1.596448e-01 -2.395246e-02 1.897277e-01 > Electronic dipole moment: 44 -1.519478e-01 -7.564382e-02 -2.778004e-02 1.719938e-01 -3.862128e-01 -1.922675e-01 -7.060985e-02 4.371646e-01 > Electronic dipole moment: 45 -7.590603e-02 -7.784398e-02 -7.778540e-03 1.090042e-01 -1.929339e-01 -1.978597e-01 -1.977108e-02 2.770611e-01 > Electronic dipole moment: 46 -3.116887e-03 -5.037295e-02 -2.086745e-02 5.461319e-02 -7.922337e-03 -1.280353e-01 -5.303978e-02 1.388129e-01 > Electronic dipole moment: 47 -6.682141e-02 -8.412526e-02 -1.007152e-02 1.079055e-01 -1.698431e-01 -2.138251e-01 -2.559924e-02 2.742684e-01 > Electronic dipole moment: 48 5.160472e-02 -4.847618e-02 -1.331448e-02 7.204347e-02 1.311661e-01 -1.232142e-01 -3.384204e-02 1.831163e-01 > Electronic dipole moment: 49 -2.065837e-01 -3.644571e-02 -1.047850e-02 2.100355e-01 -5.250834e-01 -9.263577e-02 -2.663369e-02 5.338570e-01 < Transition dipole moment: 0 -> 1 -2.390051e-01 -2.247895e-01 -4.319847e-02 3.309378e-01 -6.074905e-01 -5.713580e-01 -1.097996e-01 8.411603e-01 < Transition dipole moment: 0 -> 2 -4.746319e-02 -3.157918e-02 -4.895199e-02 7.514184e-02 -1.206394e-01 -8.026629e-02 -1.244236e-01 1.909915e-01 < Transition dipole moment: 0 -> 3 2.681048e-01 2.687739e-01 7.491668e-01 8.398634e-01 6.814547e-01 6.831552e-01 1.904192e+00 2.134720e+00 < Transition dipole moment: 0 -> 4 3.719799e-01 5.688046e-01 -5.664621e-01 8.847525e-01 9.454788e-01 1.445757e+00 -1.439803e+00 2.248817e+00 < Transition dipole moment: 0 -> 5 4.934241e-01 4.447085e-01 7.969049e-02 6.690169e-01 1.254159e+00 1.130337e+00 2.025531e-01 1.700472e+00 < Transition dipole moment: 0 -> 6 3.260185e-01 3.794562e-01 -2.545022e-01 5.612900e-01 8.286567e-01 9.644818e-01 -6.468802e-01 1.426657e+00 < Transition dipole moment: 0 -> 7 7.260175e-02 -3.892782e-01 -7.333183e-01 8.334052e-01 1.845353e-01 -9.894467e-01 -1.863909e+00 2.118305e+00 < Transition dipole moment: 0 -> 8 -1.677634e-01 2.819740e-02 -1.052957e+00 1.066611e+00 -4.264121e-01 7.167066e-02 -2.676351e+00 2.711055e+00 < Transition dipole moment: 0 -> 9 1.408332e+00 -5.931353e-01 -9.576162e-02 1.531136e+00 3.579623e+00 -1.507600e+00 -2.434018e-01 3.891761e+00 < Transition dipole moment: 0 -> 10 5.782700e-02 -7.495032e-03 -9.031555e-02 1.075037e-01 1.469816e-01 -1.905047e-02 -2.295593e-01 2.732471e-01 < Transition dipole moment: 0 -> 11 -1.216808e-01 1.697229e-01 -5.968088e-01 6.322917e-01 -3.092818e-01 4.313927e-01 -1.516937e+00 1.607126e+00 < Transition dipole moment: 0 -> 12 1.764712e-01 1.016696e+00 -2.137995e-03 1.031900e+00 4.485452e-01 2.584185e+00 -5.434242e-03 2.622829e+00 < Transition dipole moment: 0 -> 13 -1.222904e-01 -7.667089e-01 3.485863e-02 7.771825e-01 -3.108313e-01 -1.948780e+00 8.860181e-02 1.975401e+00 < Transition dipole moment: 0 -> 14 5.814648e-03 -2.214825e-02 7.255896e-04 2.291030e-02 1.477936e-02 -5.629526e-02 1.844265e-03 5.823218e-02 < Transition dipole moment: 0 -> 15 -4.650216e-03 -2.004766e-02 1.913576e-02 2.810179e-02 -1.181967e-02 -5.095608e-02 4.863825e-02 7.142763e-02 < Transition dipole moment: 0 -> 16 -3.096296e-03 2.574984e-02 3.183575e-03 2.612999e-02 -7.870002e-03 6.544957e-02 8.091843e-03 6.641582e-02 < Transition dipole moment: 0 -> 17 5.703295e-03 -3.872248e-02 1.917791e-02 4.358613e-02 1.449633e-02 -9.842275e-02 4.874539e-02 1.107849e-01 < Transition dipole moment: 0 -> 18 1.167185e-02 4.413033e-02 5.349975e-01 5.369414e-01 2.966688e-02 1.121681e-01 1.359828e+00 1.364769e+00 < Transition dipole moment: 0 -> 19 1.810695e-01 3.823019e-01 -6.765116e-02 4.283895e-01 4.602329e-01 9.717147e-01 -1.719521e-01 1.088858e+00 < Transition dipole moment: 0 -> 20 -4.316241e-01 3.563987e-01 3.925278e-02 5.611240e-01 -1.097079e+00 9.058753e-01 9.977063e-02 1.426235e+00 < Transition dipole moment: 0 -> 21 1.142331e-02 -9.904764e-03 -3.846354e-03 1.560099e-02 2.903516e-02 -2.517540e-02 -9.776458e-03 3.965376e-02 < Transition dipole moment: 0 -> 22 -7.568680e-03 4.029531e-03 5.444870e-03 1.015720e-02 -1.923767e-02 1.024205e-02 1.383948e-02 2.581703e-02 < Transition dipole moment: 0 -> 23 -1.113935e-02 8.581641e-03 7.365853e-05 1.406183e-02 -2.831341e-02 2.181236e-02 1.872213e-04 3.574162e-02 < Transition dipole moment: 0 -> 24 -5.001509e-03 -4.478323e-04 7.966281e-03 9.416861e-03 -1.271257e-02 -1.138276e-03 2.024827e-02 2.393528e-02 < Transition dipole moment: 0 -> 25 -2.604217e-03 1.486100e-02 -1.728828e-02 2.294594e-02 -6.619260e-03 3.777291e-02 -4.394244e-02 5.832277e-02 < Transition dipole moment: 0 -> 26 -1.127748e-03 -1.879078e-03 1.084605e-02 1.106524e-02 -2.866450e-03 -4.776142e-03 2.756791e-02 2.812504e-02 < Transition dipole moment: 0 -> 27 5.960818e-03 7.900852e-03 -4.418088e-03 1.083856e-02 1.515089e-02 2.008197e-02 -1.122966e-02 2.754887e-02 < Transition dipole moment: 0 -> 28 2.810443e-01 -2.424774e-01 -3.613136e-02 3.729432e-01 7.143434e-01 -6.163162e-01 -9.183678e-02 9.479273e-01 < Transition dipole moment: 0 -> 29 1.960257e-02 -1.272209e-02 3.542900e-02 4.244204e-02 4.982478e-02 -3.233632e-02 9.005156e-02 1.078769e-01 < Transition dipole moment: 0 -> 30 -1.387793e-03 1.675702e-02 -4.274575e-01 4.277880e-01 -3.527418e-03 4.259211e-02 -1.086489e+00 1.087329e+00 < Transition dipole moment: 0 -> 31 -1.729225e-01 -2.446931e-01 -2.885050e-02 3.010137e-01 -4.395252e-01 -6.219480e-01 -7.333066e-02 7.651007e-01 < Transition dipole moment: 0 -> 32 -5.041897e-03 3.103880e-02 8.273204e-02 8.850660e-02 -1.281523e-02 7.889277e-02 2.102839e-01 2.249614e-01 < Transition dipole moment: 0 -> 33 -1.301029e-02 -4.570681e-02 2.452645e-01 2.498261e-01 -3.306886e-02 -1.161751e-01 6.234004e-01 6.349947e-01 < Transition dipole moment: 0 -> 34 9.883418e-03 2.413037e-02 5.009475e-01 5.016257e-01 2.512115e-02 6.133330e-02 1.273282e+00 1.275006e+00 < Transition dipole moment: 0 -> 35 3.165427e-02 5.963775e-01 -8.167033e-03 5.972728e-01 8.045713e-02 1.515841e+00 -2.075853e-02 1.518116e+00 < Transition dipole moment: 0 -> 36 3.798296e-03 -1.516847e-03 -3.623799e-03 5.464411e-03 9.654307e-03 -3.855440e-03 -9.210780e-03 1.388915e-02 < Transition dipole moment: 0 -> 37 6.713353e-03 1.217233e-03 -1.529499e-03 6.992148e-03 1.706365e-02 3.093899e-03 -3.887599e-03 1.777227e-02 < Transition dipole moment: 0 -> 38 -1.330931e-03 5.251311e-03 3.599923e-03 6.504391e-03 -3.382891e-03 1.334750e-02 9.150095e-03 1.653252e-02 < Transition dipole moment: 0 -> 39 -5.528525e-03 5.111438e-03 1.093304e-01 1.095894e-01 -1.405211e-02 1.299198e-02 2.778902e-01 2.785484e-01 < Transition dipole moment: 0 -> 40 1.703026e-02 -9.183069e-02 2.751407e-03 9.343702e-02 4.328661e-02 -2.334104e-01 6.993380e-03 2.374933e-01 < Transition dipole moment: 0 -> 41 -1.125588e-01 2.031204e-03 -4.846409e-04 1.125782e-01 -2.860960e-01 5.162806e-03 -1.231835e-03 2.861452e-01 < Transition dipole moment: 0 -> 42 6.425182e-01 -1.424760e-02 -2.190515e-03 6.426799e-01 1.633119e+00 -3.621378e-02 -5.567734e-03 1.633530e+00 < Transition dipole moment: 0 -> 43 4.550344e-01 7.410422e-03 4.600030e-03 4.551180e-01 1.156582e+00 1.883542e-02 1.169211e-02 1.156795e+00 < Transition dipole moment: 0 -> 44 -1.888102e-02 2.656737e-03 1.152023e-01 1.167695e-01 -4.799076e-02 6.752754e-03 2.928151e-01 2.967986e-01 < Transition dipole moment: 0 -> 45 -6.021443e-02 1.177052e-01 -5.374079e-03 1.323222e-01 -1.530499e-01 2.991768e-01 -1.365955e-02 3.363296e-01 < Transition dipole moment: 0 -> 46 4.024122e-03 3.850304e-04 -9.755381e-04 4.158543e-03 1.022830e-02 9.786499e-04 -2.479571e-03 1.056996e-02 < Transition dipole moment: 0 -> 47 -1.174949e-02 -2.734153e-04 1.795971e-04 1.175404e-02 -2.986423e-02 -6.949524e-04 4.564903e-04 2.987580e-02 < Transition dipole moment: 0 -> 48 7.676390e-01 -3.524963e-03 2.426462e-03 7.676509e-01 1.951144e+00 -8.959564e-03 6.167453e-03 1.951174e+00 < Transition dipole moment: 0 -> 49 7.085180e-03 6.031855e-03 2.354952e-03 9.598378e-03 1.800874e-02 1.533145e-02 5.985692e-03 2.439665e-02 > Transition dipole moment: 0 -> 1 -2.326763e-01 -2.197444e-01 -7.597156e-02 3.289339e-01 -5.914043e-01 -5.585346e-01 -1.931005e-01 8.360668e-01 > Transition dipole moment: 0 -> 2 7.022860e-02 4.675784e-02 4.693390e-02 9.654606e-02 1.785033e-01 1.188466e-01 1.192941e-01 2.453957e-01 > Transition dipole moment: 0 -> 3 -2.433952e-01 -2.190038e-01 -7.132336e-01 7.847969e-01 -6.186490e-01 -5.566523e-01 -1.812859e+00 1.994755e+00 > Transition dipole moment: 0 -> 4 7.738985e-02 -1.141292e-01 4.757150e-01 4.952973e-01 1.967054e-01 -2.900876e-01 1.209147e+00 1.258920e+00 > Transition dipole moment: 0 -> 5 6.456128e-01 7.353925e-01 -3.532610e-01 1.040390e+00 1.640984e+00 1.869182e+00 -8.979002e-01 2.644408e+00 > Transition dipole moment: 0 -> 6 2.409828e-01 5.032339e-01 8.230848e-01 9.943770e-01 6.125174e-01 1.279093e+00 2.092073e+00 2.527455e+00 > Transition dipole moment: 0 -> 7 2.380838e-01 -1.133666e-01 -2.709508e-01 3.780875e-01 6.051487e-01 -2.881492e-01 -6.886883e-01 9.610029e-01 > Transition dipole moment: 0 -> 8 -3.200929e-02 1.908940e-01 -9.634624e-01 9.827131e-01 -8.135953e-02 4.852043e-01 -2.448878e+00 2.497808e+00 > Transition dipole moment: 0 -> 9 1.402819e+00 -6.062050e-01 -1.622953e-01 1.536791e+00 3.565611e+00 -1.540820e+00 -4.125135e-01 3.906133e+00 > Transition dipole moment: 0 -> 10 -4.100405e-02 -1.744222e-02 6.422568e-02 7.816969e-02 -1.042219e-01 -4.433371e-02 1.632454e-01 1.986876e-01 > Transition dipole moment: 0 -> 11 -1.749378e-01 1.177500e-01 -6.033662e-01 6.391550e-01 -4.446475e-01 2.992908e-01 -1.533604e+00 1.624570e+00 > Transition dipole moment: 0 -> 12 -1.943721e-01 -1.142995e+00 8.080310e-02 1.162217e+00 -4.940448e-01 -2.905204e+00 2.053810e-01 2.954060e+00 > Transition dipole moment: 0 -> 13 -7.994459e-02 -5.456083e-01 6.029674e-02 5.547209e-01 -2.031989e-01 -1.386798e+00 1.532591e-01 1.409960e+00 > Transition dipole moment: 0 -> 14 4.413324e-03 3.256861e-03 8.905475e-03 1.045907e-02 1.121755e-02 8.278116e-03 2.263546e-02 2.658430e-02 > Transition dipole moment: 0 -> 15 -4.161281e-03 -1.080525e-02 3.523695e-03 1.210314e-02 -1.057692e-02 -2.746420e-02 8.956340e-03 3.076312e-02 > Transition dipole moment: 0 -> 16 -3.089032e-03 -1.127753e-02 4.937188e-03 1.269254e-02 -7.851538e-03 -2.866462e-02 1.254908e-02 3.226123e-02 > Transition dipole moment: 0 -> 17 -1.019972e-02 5.131204e-02 7.268384e-04 5.232101e-02 -2.592510e-02 1.304222e-01 1.847439e-03 1.329868e-01 > Transition dipole moment: 0 -> 18 1.323884e-02 5.683287e-02 5.308902e-01 5.340877e-01 3.364978e-02 1.444548e-01 1.349389e+00 1.357516e+00 > Transition dipole moment: 0 -> 19 1.876769e-01 3.873645e-01 -9.055150e-02 4.398562e-01 4.770271e-01 9.845826e-01 -2.301590e-01 1.118003e+00 > Transition dipole moment: 0 -> 20 -4.267244e-01 3.536861e-01 4.141421e-02 5.557902e-01 -1.084626e+00 8.989807e-01 1.052644e-01 1.412678e+00 > Transition dipole moment: 0 -> 21 2.281296e-02 -1.325072e-02 -3.635025e-03 2.663130e-02 5.798477e-02 -3.367997e-02 -9.239313e-03 6.769002e-02 > Transition dipole moment: 0 -> 22 -9.576050e-03 2.079479e-03 8.745421e-03 1.313421e-02 -2.433990e-02 5.285510e-03 2.222865e-02 3.338383e-02 > Transition dipole moment: 0 -> 23 -1.006568e-02 1.367127e-02 1.253496e-03 1.702330e-02 -2.558441e-02 3.474891e-02 3.186070e-03 4.326892e-02 > Transition dipole moment: 0 -> 24 -4.482877e-03 3.901165e-03 -4.818506e-04 5.962169e-03 -1.139434e-02 9.915775e-03 -1.224742e-03 1.515433e-02 > Transition dipole moment: 0 -> 25 2.123839e-04 7.159041e-03 -1.135359e-02 1.342389e-02 5.398262e-04 1.819647e-02 -2.885794e-02 3.412014e-02 > Transition dipole moment: 0 -> 26 6.800782e-04 -3.394320e-03 1.598099e-02 1.635163e-02 1.728587e-03 -8.627503e-03 4.061963e-02 4.156172e-02 > Transition dipole moment: 0 -> 27 5.863964e-03 9.563290e-03 -3.814537e-03 1.184877e-02 1.490471e-02 2.430746e-02 -9.695588e-03 3.011657e-02 > Transition dipole moment: 0 -> 28 -2.800495e-01 2.396055e-01 7.425016e-02 3.759675e-01 -7.118150e-01 6.090165e-01 1.887251e-01 9.556144e-01 > Transition dipole moment: 0 -> 29 1.850609e-02 -1.787439e-02 3.549092e-02 4.383577e-02 4.703781e-02 -4.543218e-02 9.020895e-02 1.114194e-01 > Transition dipole moment: 0 -> 30 -4.316226e-04 -5.841249e-02 4.103828e-01 4.145193e-01 -1.097075e-03 -1.484698e-01 1.043089e+00 1.053603e+00 > Transition dipole moment: 0 -> 31 -1.739615e-01 -2.430624e-01 -8.012972e-02 3.094555e-01 -4.421662e-01 -6.178031e-01 -2.036695e-01 7.865576e-01 > Transition dipole moment: 0 -> 32 6.493043e-03 -9.384054e-03 -5.327254e-02 5.448104e-02 1.650367e-02 -2.385189e-02 -1.354053e-01 1.384770e-01 > Transition dipole moment: 0 -> 33 1.522035e-02 6.966697e-02 -1.058491e-01 1.276290e-01 3.868627e-02 1.770758e-01 -2.690416e-01 3.244007e-01 > Transition dipole moment: 0 -> 34 1.048074e-02 5.576438e-02 5.486829e-01 5.516089e-01 2.663939e-02 1.417389e-01 1.394613e+00 1.402050e+00 > Transition dipole moment: 0 -> 35 2.911342e-02 5.912546e-01 -4.809208e-02 5.939212e-01 7.399895e-02 1.502820e+00 -1.222379e-01 1.509598e+00 > Transition dipole moment: 0 -> 36 3.044557e-03 -3.748310e-04 -4.071964e-03 5.098109e-03 7.738494e-03 -9.527255e-04 -1.034990e-02 1.295810e-02 > Transition dipole moment: 0 -> 37 7.981072e-03 -1.415825e-04 4.253954e-04 7.993655e-03 2.028587e-02 -3.598669e-04 1.081247e-03 2.031785e-02 > Transition dipole moment: 0 -> 38 1.946682e-03 4.288119e-03 5.375225e-03 7.146369e-03 4.947974e-03 1.089931e-02 1.366246e-02 1.816426e-02 > Transition dipole moment: 0 -> 39 9.904901e-03 -1.208495e-02 -1.091859e-01 1.102983e-01 2.517575e-02 -3.071688e-02 -2.775228e-01 2.803502e-01 > Transition dipole moment: 0 -> 40 1.317593e-02 -9.161374e-02 8.785883e-03 9.297244e-02 3.348989e-02 -2.328589e-01 2.233149e-02 2.363124e-01 > Transition dipole moment: 0 -> 41 -1.653009e-01 3.812507e-03 -3.188684e-04 1.653451e-01 -4.201530e-01 9.690429e-03 -8.104827e-04 4.202655e-01 > Transition dipole moment: 0 -> 42 6.332486e-01 -1.175071e-02 -3.172080e-03 6.333655e-01 1.609558e+00 -2.986732e-02 -8.062624e-03 1.609855e+00 > Transition dipole moment: 0 -> 43 4.577480e-01 7.075309e-03 5.473433e-03 4.578354e-01 1.163480e+00 1.798365e-02 1.391208e-02 1.163702e+00 > Transition dipole moment: 0 -> 44 -2.979742e-02 9.947714e-03 1.154376e-01 1.196356e-01 -7.573751e-02 2.528457e-02 2.934131e-01 3.040834e-01 > Transition dipole moment: 0 -> 45 -5.302411e-02 1.173288e-01 -1.236971e-02 1.293468e-01 -1.347739e-01 2.982200e-01 -3.144067e-02 3.287669e-01 > Transition dipole moment: 0 -> 46 1.466883e-03 8.930121e-04 2.984219e-04 1.743064e-03 3.728447e-03 2.269811e-03 7.585129e-04 4.430428e-03 > Transition dipole moment: 0 -> 47 -1.926243e-02 -7.921430e-04 8.761942e-04 1.929861e-02 -4.896023e-02 -2.013427e-03 2.227064e-03 4.905219e-02 > Transition dipole moment: 0 -> 48 7.677135e-01 -3.327670e-03 2.678710e-03 7.677254e-01 1.951333e+00 -8.458095e-03 6.808602e-03 1.951364e+00 > Transition dipole moment: 0 -> 49 2.679074e-02 6.927134e-03 2.093123e-03 2.775086e-02 6.809528e-02 1.760702e-02 5.320189e-03 7.053565e-02 < Core kinetic: 1.274281e-04 3.467523e-03 < Core repulsion: 2.207065e+01 6.005778e+02 > Core kinetic: 1.306298e-02 3.554646e-01 > Core repulsion: 2.208577e+01 6.009891e+02 < (inc. core rep.): -1.225103e+01 -3.333703e+02 < Total: -1.225091e+01 -3.333668e+02 < Error: 2.892434e-07 7.870777e-06 > (inc. core rep.): -1.225063e+01 -3.333593e+02 > Total: -1.223757e+01 -3.330039e+02 > Error: 3.418237e-02 9.301570e-01 < Atom coordinates: 0 C 1.406618e-04 3.775010e-02 -4.934772e-06 7.443501e-05 1.997649e-02 -2.611369e-06 < Atom coordinates: 1 C 2.822721e+00 -2.832322e-02 3.777949e-03 1.493720e+00 -1.498800e-02 1.999204e-03 < Atom coordinates: 2 H -6.619959e-01 1.968196e+00 1.873466e-03 -3.503132e-01 1.041524e+00 9.913957e-04 < Atom coordinates: 3 H -6.959788e-01 -9.837309e-01 -1.738732e+00 -3.682961e-01 -5.205680e-01 -9.200974e-01 < Atom coordinates: 4 H -6.996512e-01 -9.843774e-01 1.704054e+00 -3.702394e-01 -5.209101e-01 9.017468e-01 < Atom coordinates: 5 H 3.500092e+00 9.828735e-01 -1.702487e+00 1.852169e+00 5.201143e-01 -9.009173e-01 < Atom coordinates: 6 H 3.458708e+00 9.904512e-01 1.720071e+00 1.830269e+00 5.241242e-01 9.102226e-01 < Atom coordinates: 7 H 3.515418e+00 -1.966161e+00 -1.021027e-05 1.860279e+00 -1.040447e+00 -5.403042e-06 > Atom coordinates: 0 C 2.426408e-05 3.777827e-02 -4.828606e-05 1.284000e-05 1.999140e-02 -2.555188e-05 > Atom coordinates: 1 C 2.822792e+00 -2.835569e-02 1.893911e-03 1.493757e+00 -1.500518e-02 1.002214e-03 > Atom coordinates: 2 H -6.614035e-01 1.968156e+00 1.905090e-03 -3.499996e-01 1.041503e+00 1.008130e-03 > Atom coordinates: 3 H -6.962308e-01 -9.836849e-01 -1.738599e+00 -3.684295e-01 -5.205436e-01 -9.200270e-01 > Atom coordinates: 4 H -6.994211e-01 -9.843693e-01 1.704053e+00 -3.701177e-01 -5.209058e-01 9.017461e-01 > Atom coordinates: 5 H 3.500221e+00 9.829142e-01 -1.679625e+00 1.852237e+00 5.201358e-01 -8.888193e-01 > Atom coordinates: 6 H 3.458632e+00 9.903822e-01 1.719996e+00 1.830229e+00 5.240877e-01 9.101826e-01 > Atom coordinates: 7 H 3.515346e+00 -1.966096e+00 1.533378e-05 1.860241e+00 -1.040413e+00 8.114288e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965592e-04 7.459748e-01 2.121216e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008518e-03 9.968377e-04 7.459748e-01 2.121216e-03 5.275038e-04 < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506201e-04 5.954679e-01 -1.878476e-01 -2.088259e-02 < Atom momenta: 1 C -7.696313e-03 1.151303e-03 -7.616835e-05 -6.412852e-01 9.593084e-02 -6.346628e-03 < Atom momenta: 2 H -2.520426e-03 3.410734e-03 -6.921351e-05 -2.100112e-01 2.841949e-01 -5.767125e-03 < Atom momenta: 3 H -1.579448e-03 -5.461289e-04 -7.826218e-04 -1.316055e-01 -4.550547e-02 -6.521094e-02 < Atom momenta: 4 H -1.928104e-03 -8.848130e-04 1.179667e-03 -1.606567e-01 -7.372588e-02 9.829417e-02 < Atom momenta: 5 H 2.164143e-03 9.183196e-04 -1.746888e-03 1.803244e-01 7.651778e-02 -1.455572e-01 < Atom momenta: 6 H 2.168159e-03 9.981189e-04 1.789362e-03 1.806590e-01 8.316695e-02 1.490963e-01 < Atom momenta: 7 H 2.245547e-03 -2.793101e-03 -4.351710e-05 1.871073e-01 -2.327315e-01 -3.626006e-03 > Atom momenta: 0 C 4.183462e-03 -1.543152e-03 -1.350082e-03 3.485814e-01 -1.285811e-01 -1.124938e-01 > Atom momenta: 1 C -5.959397e-03 2.610859e-04 -8.047911e-02 -4.965589e-01 2.175464e-02 -6.705816e+00 > Atom momenta: 2 H -7.486567e-04 3.331349e-03 4.864972e-07 -6.238084e-02 2.775803e-01 4.053674e-05 > Atom momenta: 3 H -2.224469e-03 -4.559661e-04 -4.996446e-04 -1.853510e-01 -3.799278e-02 -4.163223e-02 > Atom momenta: 4 H -1.845595e-03 -8.713335e-04 1.179148e-03 -1.537818e-01 -7.260272e-02 9.825093e-02 > Atom momenta: 5 H 2.500793e-03 1.095089e-03 7.945381e-02 2.083753e-01 9.124681e-02 6.620385e+00 > Atom momenta: 6 H 2.010030e-03 8.539113e-04 1.667059e-03 1.674831e-01 7.115104e-02 1.389055e-01 > Atom momenta: 7 H 2.083832e-03 -2.670984e-03 2.832910e-05 1.736326e-01 -2.225562e-01 2.360485e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_directCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error: 2.675361e-07 7.280087e-06 > Error: 2.675362e-07 7.280088e-06 < Error: 2.198940e-07 5.983667e-06 > Error: 2.198940e-07 5.983668e-06 < Error: 2.970235e-07 8.082486e-06 > Error: 2.970235e-07 8.082487e-06 < Error: 2.892434e-07 7.870777e-06 > Error: 2.892435e-07 7.870778e-06 --------------------------------------------------- ---------- Test of MNDO/CIS-singlet-force -------- ---------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.668212e-07 7.260631e-06 > Error: 2.668212e-07 7.260633e-06 < Error: 2.675371e-07 7.280113e-06 > Error: 2.675371e-07 7.280114e-06 < Error: 2.198960e-07 5.983723e-06 > Error: 2.198960e-07 5.983724e-06 < Error: 2.892472e-07 7.870879e-06 > Error: 2.892472e-07 7.870880e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.668212e-07 7.260631e-06 > Error: 2.668212e-07 7.260632e-06 < Error: 2.198960e-07 5.983723e-06 > Error: 2.198960e-07 5.983724e-06 < Core kinetic: 1.274281e-04 3.467522e-03 > Core kinetic: 1.277061e-04 3.475088e-03 < Error: 2.892472e-07 7.870879e-06 > Error: 1.122220e-08 3.053740e-07 < Atom momenta: 0 C 7.146442e-03 -2.254433e-03 -2.506212e-04 5.954679e-01 -1.878476e-01 -2.088268e-02 > Atom momenta: 0 C 7.146442e-03 -2.156241e-03 -2.506212e-04 5.954679e-01 -1.796660e-01 -2.088268e-02 < Atom momenta: 4 H -1.928104e-03 -8.848143e-04 1.179668e-03 -1.606568e-01 -7.372599e-02 9.829433e-02 > Atom momenta: 4 H -1.928104e-03 -9.830056e-04 1.179668e-03 -1.606568e-01 -8.190765e-02 9.829433e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_mndo_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_mndo_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error: 2.668212e-07 7.260631e-06 > Error: 2.668212e-07 7.260632e-06 < Error: 2.198960e-07 5.983723e-06 > Error: 2.198960e-07 5.983724e-06 < Error: 2.892472e-07 7.870879e-06 > Error: 2.892472e-07 7.870880e-06 ------------------------------------------- ---------- Test of AM1/HF ------------ ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1.in > temp.dat command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1.in > temp.dat command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1.in > temp.dat command: diff ch4_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1.in > temp.dat command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1.in > temp.dat command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1.in > temp.dat command: diff c2h6_am1.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- ---------- Test of AM1/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1_directCIS_singlet.in > temp.dat command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1_directCIS_singlet.in > temp.dat command: diff ch4_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 > Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 > Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 > Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_directCIS_singlet.in > temp.dat command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 > Energy of MO: 0 occ -1.302630e+00 -3.544665e+01 > Energy of MO: 1 occ -8.105530e-01 -2.205645e+01 > Energy of MO: 2 occ -5.284889e-01 -1.438103e+01 > Energy of MO: 3 occ -5.223531e-01 -1.421407e+01 > Energy of MO: 4 occ -4.654873e-01 -1.266666e+01 > Energy of MO: 5 occ -4.596501e-01 -1.250782e+01 > Energy of MO: 6 occ -3.983733e-01 -1.084038e+01 > Energy of MO: 7 unocc 4.596666e-02 1.250827e+00 > Energy of MO: 8 unocc 1.492731e-01 4.061960e+00 > Energy of MO: 9 unocc 1.551478e-01 4.221821e+00 > Energy of MO: 10 unocc 1.663925e-01 4.527806e+00 > Energy of MO: 11 unocc 1.806670e-01 4.916239e+00 > Energy of MO: 12 unocc 1.850584e-01 5.035734e+00 > Energy of MO: 13 unocc 2.634633e-01 7.169259e+00 < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 > Electronic energy(SCF): -1.231345e+01 -3.350686e+02 < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 > Total Dipole moment(SCF): -1.317534e+00 -2.816209e-02 -1.835618e-02 1.317963e+00 -3.348839e+00 -7.158091e-02 -4.665677e-02 3.349929e+00 < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 > Electronic Dipole moment(SCF): -1.289847e+00 -1.682651e-02 -4.211781e-03 1.289964e+00 -3.278466e+00 -4.276872e-02 -1.070528e-02 3.278762e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -5.801386e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -3.437301e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.590462e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 9.384664e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 9.360802e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.882884e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.869323e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.086265e-02 < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) > Excitation energies: 1 1.199985e-01 3.265351e+00 9.906017e-01 (6 -> 7) > Excitation energies: 2 2.208473e-01 6.009609e+00 9.662173e-01 (5 -> 7) > Excitation energies: 3 2.257458e-01 6.142905e+00 9.665920e-01 (4 -> 7) > Excitation energies: 4 2.670009e-01 7.265521e+00 9.244952e-01 (6 -> 8) > Excitation energies: 5 2.724524e-01 7.413867e+00 9.071133e-01 (6 -> 9) > Excitation energies: 6 2.786496e-01 7.582503e+00 9.540521e-01 (3 -> 7) > Excitation energies: 7 2.843489e-01 7.737590e+00 9.524818e-01 (2 -> 7) > Excitation energies: 8 3.002479e-01 8.170226e+00 7.681400e-01 (6 -> 10) > Excitation energies: 9 3.053538e-01 8.309167e+00 8.552036e-01 (6 -> 11) > Excitation energies: 10 3.094509e-01 8.420654e+00 8.371402e-01 (6 -> 12) > Excitation energies: 11 3.130388e-01 8.518288e+00 4.923985e-01 (5 -> 11) > Excitation energies: 12 3.223086e-01 8.770534e+00 5.823082e-01 (5 -> 9) > Excitation energies: 13 3.269650e-01 8.897243e+00 5.457676e-01 (4 -> 10) > Excitation energies: 14 3.406605e-01 9.269917e+00 -6.559993e-01 (4 -> 8) > Excitation energies: 15 3.428143e-01 9.328526e+00 -4.998827e-01 (5 -> 8) > Excitation energies: 16 3.456269e-01 9.405061e+00 4.798174e-01 (5 -> 12) > Excitation energies: 17 3.504719e-01 9.536902e+00 5.219340e-01 (2 -> 10) > Excitation energies: 18 3.558270e-01 9.682623e+00 6.167203e-01 (4 -> 11) > Excitation energies: 19 3.671656e-01 9.991164e+00 5.353240e-01 (4 -> 9) > Excitation energies: 20 3.693009e-01 1.004927e+01 -5.593995e-01 (5 -> 10) > Excitation energies: 21 3.710353e-01 1.009647e+01 8.450916e-01 (6 -> 13) > Excitation energies: 22 4.199397e-01 1.142723e+01 5.741134e-01 (5 -> 13) > Excitation energies: 23 4.215141e-01 1.147007e+01 5.873845e-01 (4 -> 13) > Excitation energies: 24 4.321663e-01 1.175994e+01 7.493762e-01 (3 -> 8) > Excitation energies: 25 4.354047e-01 1.184806e+01 6.733364e-01 (2 -> 8) > Excitation energies: 26 4.395098e-01 1.195977e+01 6.422130e-01 (3 -> 9) > Excitation energies: 27 4.421500e-01 1.203161e+01 7.388894e-01 (2 -> 9) > Excitation energies: 28 4.654703e-01 1.266619e+01 6.448311e-01 (3 -> 11) > Excitation energies: 29 4.656609e-01 1.267138e+01 -5.414579e-01 (3 -> 11) > Excitation energies: 30 4.704273e-01 1.280108e+01 6.813322e-01 (3 -> 12) > Excitation energies: 31 4.729151e-01 1.286878e+01 4.827275e-01 (4 -> 13) > Excitation energies: 32 4.758697e-01 1.294918e+01 6.790750e-01 (2 -> 11) > Excitation energies: 33 4.788111e-01 1.302922e+01 7.617822e-01 (2 -> 12) > Excitation energies: 34 5.457188e-01 1.484988e+01 9.167538e-01 (3 -> 13) > Excitation energies: 35 5.529031e-01 1.504538e+01 9.198274e-01 (2 -> 13) > Excitation energies: 36 5.903536e-01 1.606447e+01 9.855597e-01 (1 -> 7) > Excitation energies: 37 6.835490e-01 1.860046e+01 9.530079e-01 (1 -> 8) > Excitation energies: 38 6.879512e-01 1.872026e+01 9.231285e-01 (1 -> 9) > Excitation energies: 39 7.088884e-01 1.928999e+01 9.538683e-01 (1 -> 10) > Excitation energies: 40 7.384770e-01 2.009514e+01 9.553366e-01 (1 -> 11) > Excitation energies: 41 7.416450e-01 2.018135e+01 9.375747e-01 (1 -> 12) > Excitation energies: 42 8.213342e-01 2.234982e+01 9.838386e-01 (1 -> 13) > Excitation energies: 43 1.034188e+00 2.814191e+01 9.824386e-01 (0 -> 7) > Excitation energies: 44 1.180010e+00 3.210996e+01 9.668891e-01 (0 -> 8) > Excitation energies: 45 1.184894e+00 3.224287e+01 9.528216e-01 (0 -> 9) > Excitation energies: 46 1.204800e+00 3.278454e+01 9.568128e-01 (0 -> 10) > Excitation energies: 47 1.210692e+00 3.294488e+01 9.686940e-01 (0 -> 11) > Excitation energies: 48 1.215042e+00 3.306325e+01 9.695648e-01 (0 -> 12) > Excitation energies: 49 1.295123e+00 3.524237e+01 9.876417e-01 (0 -> 13) < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 > Total dipole moment: 0 -1.317534e+00 -2.816209e-02 -1.835618e-02 1.317963e+00 -3.348839e+00 -7.158091e-02 -4.665677e-02 3.349929e+00 > Total dipole moment: 1 -3.310642e+00 -5.293291e-02 -3.457390e-02 3.311246e+00 -8.414815e+00 -1.345421e-01 -8.787811e-02 8.416349e+00 > Total dipole moment: 2 -2.350330e+00 -1.958655e-01 1.598917e-02 2.358531e+00 -5.973944e+00 -4.978405e-01 4.064043e-02 5.994790e+00 > Total dipole moment: 3 -2.527459e+00 2.395724e-01 -1.243343e-02 2.538818e+00 -6.424161e+00 6.089325e-01 -3.160262e-02 6.453033e+00 > Total dipole moment: 4 -3.132366e+00 -1.149860e-01 -9.337592e-02 3.135867e+00 -7.961683e+00 -2.922652e-01 -2.373380e-01 7.970579e+00 > Total dipole moment: 5 -3.135938e+00 -8.744652e-02 -6.075858e-03 3.137163e+00 -7.970761e+00 -2.222669e-01 -1.544329e-02 7.973875e+00 > Total dipole moment: 6 -1.275622e+00 1.231026e-01 -8.015195e-03 1.281573e+00 -3.242308e+00 3.128957e-01 -2.037260e-02 3.257435e+00 > Total dipole moment: 7 -1.114127e+00 -2.250595e-01 -4.721594e-02 1.137612e+00 -2.831829e+00 -5.720443e-01 -1.200110e-01 2.891521e+00 > Total dipole moment: 8 -2.869637e+00 -2.591932e-04 -2.189100e-02 2.869721e+00 -7.293892e+00 -6.588036e-04 -5.564138e-02 7.294104e+00 > Total dipole moment: 9 -2.440745e+00 -1.213204e-02 -2.724850e-02 2.440927e+00 -6.203756e+00 -3.083657e-02 -6.925878e-02 6.204220e+00 > Total dipole moment: 10 -2.430110e+00 -5.696118e-02 -2.003588e-02 2.430860e+00 -6.176725e+00 -1.447809e-01 -5.092613e-02 6.178632e+00 > Total dipole moment: 11 -1.722370e+00 -1.728312e-02 -1.641556e-02 1.722535e+00 -4.377828e+00 -4.392933e-02 -4.172420e-02 4.378247e+00 > Total dipole moment: 12 -2.009978e+00 -5.936760e-02 7.596355e-03 2.010869e+00 -5.108856e+00 -1.508974e-01 1.930801e-02 5.111120e+00 > Total dipole moment: 13 -2.067087e+00 9.152490e-03 -1.872459e-02 2.067192e+00 -5.254012e+00 2.326331e-02 -4.759317e-02 5.254279e+00 > Total dipole moment: 14 -2.104651e+00 1.141699e-02 -2.415063e-02 2.104820e+00 -5.349490e+00 2.901910e-02 -6.138479e-02 5.349920e+00 > Total dipole moment: 15 -2.412705e+00 -1.883261e-03 -2.042194e-02 2.412792e+00 -6.132486e+00 -4.786773e-03 -5.190740e-02 6.132707e+00 > Total dipole moment: 16 -1.624653e+00 -1.573207e-02 9.780091e-03 1.624758e+00 -4.129456e+00 -3.998694e-02 2.485852e-02 4.129725e+00 > Total dipole moment: 17 -1.621248e+00 5.084560e-02 -9.618753e-03 1.622073e+00 -4.120801e+00 1.292366e-01 -2.444844e-02 4.122900e+00 > Total dipole moment: 18 -1.472208e+00 2.277001e-02 -1.260891e-02 1.472438e+00 -3.741981e+00 5.787559e-02 -3.204866e-02 3.742565e+00 > Total dipole moment: 19 -2.018868e+00 4.115911e-02 -7.384322e-03 2.019301e+00 -5.131451e+00 1.046161e-01 -1.876908e-02 5.132551e+00 > Total dipole moment: 20 -1.982131e+00 -3.606972e-02 -2.141168e-03 1.982460e+00 -5.038075e+00 -9.168009e-02 -5.442308e-03 5.038912e+00 > Total dipole moment: 21 -2.229270e+00 -3.386499e-02 -2.696838e-02 2.229690e+00 -5.666241e+00 -8.607623e-02 -6.854679e-02 5.667309e+00 > Total dipole moment: 22 -1.510632e+00 -2.551530e-02 1.166962e-02 1.510893e+00 -3.839645e+00 -6.485345e-02 2.966122e-02 3.840307e+00 > Total dipole moment: 23 -1.514828e+00 6.653568e-02 -9.780417e-03 1.516320e+00 -3.850310e+00 1.691169e-01 -2.485935e-02 3.854103e+00 > Total dipole moment: 24 -1.366638e+00 -2.030492e-02 -5.415055e-02 1.367861e+00 -3.473648e+00 -5.160997e-02 -1.376370e-01 3.476757e+00 > Total dipole moment: 25 -1.340512e+00 -9.009833e-02 -6.437063e-02 1.345078e+00 -3.407243e+00 -2.290072e-01 -1.636139e-01 3.418848e+00 > Total dipole moment: 26 -1.309414e+00 -9.734151e-03 2.283189e-03 1.309452e+00 -3.328198e+00 -2.474175e-02 5.803288e-03 3.328295e+00 > Total dipole moment: 27 -1.326295e+00 -9.327691e-02 -9.479377e-03 1.329605e+00 -3.371107e+00 -2.370863e-01 -2.409418e-02 3.379520e+00 > Total dipole moment: 28 -9.470626e-01 9.567583e-02 1.787971e-03 9.518847e-01 -2.407193e+00 2.431838e-01 4.544571e-03 2.419450e+00 > Total dipole moment: 29 -1.067613e+00 6.462485e-02 5.940871e-03 1.069583e+00 -2.713601e+00 1.642600e-01 1.510019e-02 2.718610e+00 > Total dipole moment: 30 -5.581229e-01 -1.884987e-03 -9.895051e-03 5.582137e-01 -1.418607e+00 -4.791161e-03 -2.515072e-02 1.418838e+00 > Total dipole moment: 31 -1.238890e+00 4.383727e-02 -2.118381e-02 1.239846e+00 -3.148944e+00 1.114233e-01 -5.384389e-02 3.151374e+00 > Total dipole moment: 32 -6.054018e-01 -8.264193e-02 -1.886508e-02 6.113075e-01 -1.538778e+00 -2.100549e-01 -4.795025e-02 1.553789e+00 > Total dipole moment: 33 -6.522875e-01 -1.483307e-01 -3.135867e-02 6.696748e-01 -1.657950e+00 -3.770192e-01 -7.970581e-02 1.702144e+00 > Total dipole moment: 34 -4.084283e-01 9.166398e-02 -3.294568e-03 4.186010e-01 -1.038121e+00 2.329866e-01 -8.373959e-03 1.063978e+00 > Total dipole moment: 35 -2.710172e-01 -1.913459e-01 -4.367086e-02 3.346203e-01 -6.888572e-01 -4.863530e-01 -1.110003e-01 8.505202e-01 > Total dipole moment: 36 -7.463476e-01 -8.132793e-02 -2.632620e-02 7.512270e-01 -1.897027e+00 -2.067150e-01 -6.691453e-02 1.909429e+00 > Total dipole moment: 37 -6.929805e-01 -1.510294e-01 -9.138564e-02 7.151106e-01 -1.761381e+00 -3.838786e-01 -2.322792e-01 1.817630e+00 > Total dipole moment: 38 -6.556598e-01 -1.191841e-01 3.066326e-03 6.664113e-01 -1.666521e+00 -3.029358e-01 7.793824e-03 1.693849e+00 > Total dipole moment: 39 -8.552165e-01 -7.690102e-03 -1.717130e-02 8.554235e-01 -2.173744e+00 -1.954629e-02 -4.364509e-02 2.174270e+00 > Total dipole moment: 40 9.516108e-02 -1.628642e-02 -1.759516e-02 9.813495e-02 2.418754e-01 -4.139596e-02 -4.472246e-02 2.494342e-01 > Total dipole moment: 41 1.376965e-02 -9.539657e-02 -1.470949e-02 9.750117e-02 3.499896e-02 -2.424739e-01 -3.738781e-02 2.478233e-01 > Total dipole moment: 42 2.187926e-01 -8.583876e-02 -2.510901e-02 2.363662e-01 5.561155e-01 -2.181804e-01 -6.382076e-02 6.007830e-01 > Total dipole moment: 43 -1.983267e+00 -4.510206e-02 -3.043254e-02 1.984013e+00 -5.040964e+00 -1.146380e-01 -7.735181e-02 5.042860e+00 > Total dipole moment: 44 -1.923592e+00 -1.173875e-01 -9.714350e-02 1.929617e+00 -4.889284e+00 -2.983694e-01 -2.469142e-01 4.904599e+00 > Total dipole moment: 45 -1.908848e+00 -8.637250e-02 3.925991e-05 1.910801e+00 -4.851808e+00 -2.195370e-01 9.978876e-05 4.856773e+00 > Total dipole moment: 46 -2.081123e+00 2.862356e-02 -2.158779e-02 2.081431e+00 -5.289687e+00 7.275385e-02 -5.487069e-02 5.290472e+00 > Total dipole moment: 47 -1.119399e+00 2.311537e-02 -2.070467e-02 1.119829e+00 -2.845228e+00 5.875342e-02 -5.262604e-02 2.846321e+00 > Total dipole moment: 48 -1.167298e+00 -6.088331e-02 -1.944262e-02 1.169046e+00 -2.966975e+00 -1.547500e-01 -4.941821e-02 2.971419e+00 > Total dipole moment: 49 -1.006625e+00 -4.969752e-02 -2.914228e-02 1.008273e+00 -2.558587e+00 -1.263185e-01 -7.407229e-02 2.562774e+00 < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 > Electronic dipole moment: 0 -1.289847e+00 -1.682651e-02 -4.211781e-03 1.289964e+00 -3.278466e+00 -4.276872e-02 -1.070528e-02 3.278762e+00 > Electronic dipole moment: 1 -3.282955e+00 -4.159733e-02 -2.042950e-02 3.283282e+00 -8.344442e+00 -1.057299e-01 -5.192662e-02 8.345273e+00 > Electronic dipole moment: 2 -2.322643e+00 -1.845299e-01 3.013357e-02 2.330157e+00 -5.903571e+00 -4.690283e-01 7.659192e-02 5.922669e+00 > Electronic dipole moment: 3 -2.499772e+00 2.509080e-01 1.710975e-03 2.512333e+00 -6.353788e+00 6.377447e-01 4.348866e-03 6.385715e+00 > Electronic dipole moment: 4 -3.104679e+00 -1.036504e-01 -7.923152e-02 3.107419e+00 -7.891309e+00 -2.634530e-01 -2.013865e-01 7.898274e+00 > Electronic dipole moment: 5 -3.108251e+00 -7.611094e-02 8.068543e-03 3.109193e+00 -7.900388e+00 -1.934547e-01 2.050819e-02 7.902783e+00 > Electronic dipole moment: 6 -1.247935e+00 1.344382e-01 6.129206e-03 1.255171e+00 -3.171935e+00 3.417079e-01 1.557889e-02 3.190326e+00 > Electronic dipole moment: 7 -1.086440e+00 -2.137239e-01 -3.307153e-02 1.107756e+00 -2.761456e+00 -5.432321e-01 -8.405947e-02 2.815636e+00 > Electronic dipole moment: 8 -2.841950e+00 1.107639e-02 -7.746597e-03 2.841983e+00 -7.223519e+00 2.815338e-02 -1.968989e-02 7.223601e+00 > Electronic dipole moment: 9 -2.413058e+00 -7.964525e-04 -1.310410e-02 2.413094e+00 -6.133383e+00 -2.024381e-03 -3.330730e-02 6.133474e+00 > Electronic dipole moment: 10 -2.402423e+00 -4.562560e-02 -5.891474e-03 2.402864e+00 -6.106352e+00 -1.159687e-01 -1.497464e-02 6.107472e+00 > Electronic dipole moment: 11 -1.694683e+00 -5.947539e-03 -2.271158e-03 1.694695e+00 -4.307455e+00 -1.511714e-02 -5.772709e-03 4.307485e+00 > Electronic dipole moment: 12 -1.982291e+00 -4.803201e-02 2.174076e-02 1.982992e+00 -5.038483e+00 -1.220852e-01 5.525950e-02 5.040264e+00 > Electronic dipole moment: 13 -2.039400e+00 2.048807e-02 -4.580190e-03 2.039508e+00 -5.183639e+00 5.207550e-02 -1.164169e-02 5.183913e+00 > Electronic dipole moment: 14 -2.076964e+00 2.275257e-02 -1.000623e-02 2.077112e+00 -5.279116e+00 5.783128e-02 -2.543331e-02 5.279494e+00 > Electronic dipole moment: 15 -2.385018e+00 9.452323e-03 -6.277539e-03 2.385045e+00 -6.062112e+00 2.402541e-02 -1.595592e-02 6.062181e+00 > Electronic dipole moment: 16 -1.596966e+00 -4.396485e-03 2.392449e-02 1.597151e+00 -4.059083e+00 -1.117475e-02 6.081001e-02 4.059554e+00 > Electronic dipole moment: 17 -1.593561e+00 6.218118e-02 4.525648e-03 1.594780e+00 -4.050428e+00 1.580488e-01 1.150305e-02 4.053527e+00 > Electronic dipole moment: 18 -1.444521e+00 3.410559e-02 1.535491e-03 1.444925e+00 -3.671607e+00 8.668778e-02 3.902830e-03 3.672633e+00 > Electronic dipole moment: 19 -1.991181e+00 5.249470e-02 6.760079e-03 1.991884e+00 -5.061078e+00 1.334282e-01 1.718241e-02 5.062865e+00 > Electronic dipole moment: 20 -1.954444e+00 -2.473413e-02 1.200323e-02 1.954637e+00 -4.967702e+00 -6.286790e-02 3.050918e-02 4.968194e+00 > Electronic dipole moment: 21 -2.201583e+00 -2.252941e-02 -1.282398e-02 2.201736e+00 -5.595868e+00 -5.726405e-02 -3.259530e-02 5.596256e+00 > Electronic dipole moment: 22 -1.482945e+00 -1.417972e-02 2.581402e-02 1.483238e+00 -3.769272e+00 -3.604126e-02 6.561271e-02 3.770015e+00 > Electronic dipole moment: 23 -1.487141e+00 7.787126e-02 4.363984e-03 1.489185e+00 -3.779937e+00 1.979290e-01 1.109214e-02 3.785132e+00 > Electronic dipole moment: 24 -1.338951e+00 -8.969337e-03 -4.000615e-02 1.339579e+00 -3.403275e+00 -2.279778e-02 -1.016855e-01 3.404870e+00 > Electronic dipole moment: 25 -1.312825e+00 -7.876275e-02 -5.022623e-02 1.316145e+00 -3.336870e+00 -2.001950e-01 -1.276624e-01 3.345307e+00 > Electronic dipole moment: 26 -1.281727e+00 1.601433e-03 1.642759e-02 1.281833e+00 -3.257825e+00 4.070438e-03 4.175478e-02 3.258095e+00 > Electronic dipole moment: 27 -1.298608e+00 -8.194133e-02 4.665024e-03 1.301199e+00 -3.300734e+00 -2.082741e-01 1.185731e-02 3.307320e+00 > Electronic dipole moment: 28 -9.193756e-01 1.070114e-01 1.593237e-02 9.257196e-01 -2.336820e+00 2.719959e-01 4.049606e-02 2.352945e+00 > Electronic dipole moment: 29 -1.039926e+00 7.596044e-02 2.008527e-02 1.042890e+00 -2.643228e+00 1.930722e-01 5.105168e-02 2.650761e+00 > Electronic dipole moment: 30 -5.304359e-01 9.450597e-03 4.249350e-03 5.305371e-01 -1.348234e+00 2.402103e-02 1.080077e-02 1.348491e+00 > Electronic dipole moment: 31 -1.211203e+00 5.517286e-02 -7.039412e-03 1.212479e+00 -3.078571e+00 1.402354e-01 -1.789240e-02 3.081815e+00 > Electronic dipole moment: 32 -5.777149e-01 -7.130635e-02 -4.720675e-03 5.821180e-01 -1.468405e+00 -1.812427e-01 -1.199876e-02 1.479597e+00 > Electronic dipole moment: 33 -6.246006e-01 -1.369951e-01 -1.721427e-02 6.396795e-01 -1.587577e+00 -3.482070e-01 -4.375432e-02 1.625903e+00 > Electronic dipole moment: 34 -3.807414e-01 1.029996e-01 1.084983e-02 3.945765e-01 -9.677483e-01 2.617988e-01 2.757753e-02 1.002914e+00 > Electronic dipole moment: 35 -2.433303e-01 -1.800104e-01 -2.952646e-02 3.041138e-01 -6.184841e-01 -4.575408e-01 -7.504879e-02 7.729802e-01 > Electronic dipole moment: 36 -7.186607e-01 -6.999235e-02 -1.218179e-02 7.221637e-01 -1.826654e+00 -1.779028e-01 -3.096304e-02 1.835558e+00 > Electronic dipole moment: 37 -6.652936e-01 -1.396938e-01 -7.724124e-02 6.841755e-01 -1.691008e+00 -3.550664e-01 -1.963277e-01 1.739001e+00 > Electronic dipole moment: 38 -6.279729e-01 -1.078485e-01 1.721073e-02 6.373990e-01 -1.596148e+00 -2.741236e-01 4.374531e-02 1.620107e+00 > Electronic dipole moment: 39 -8.275296e-01 3.645482e-03 -3.026894e-03 8.275432e-01 -2.103371e+00 9.265893e-03 -7.693599e-03 2.103405e+00 > Electronic dipole moment: 40 1.228480e-01 -4.950836e-03 -3.450763e-03 1.229961e-01 3.122485e-01 -1.258377e-02 -8.770968e-03 3.126250e-01 > Electronic dipole moment: 41 4.145656e-02 -8.406098e-02 -5.650906e-04 9.372948e-02 1.053721e-01 -2.136618e-01 -1.436317e-03 2.382366e-01 > Electronic dipole moment: 42 2.464795e-01 -7.450317e-02 -1.096461e-02 2.577268e-01 6.264886e-01 -1.893682e-01 -2.786927e-02 6.550763e-01 > Electronic dipole moment: 43 -1.955580e+00 -3.376648e-02 -1.628814e-02 1.955940e+00 -4.970590e+00 -8.582584e-02 -4.140032e-02 4.971504e+00 > Electronic dipole moment: 44 -1.895905e+00 -1.060519e-01 -8.299910e-02 1.900682e+00 -4.818911e+00 -2.695572e-01 -2.109627e-01 4.831053e+00 > Electronic dipole moment: 45 -1.881161e+00 -7.503692e-02 1.418366e-02 1.882710e+00 -4.781435e+00 -1.907249e-01 3.605128e-02 4.785373e+00 > Electronic dipole moment: 46 -2.053436e+00 3.995914e-02 -7.443384e-03 2.053838e+00 -5.219314e+00 1.015660e-01 -1.891920e-02 5.220336e+00 > Electronic dipole moment: 47 -1.091712e+00 3.445095e-02 -6.560271e-03 1.092275e+00 -2.774855e+00 8.756560e-02 -1.667455e-02 2.776286e+00 > Electronic dipole moment: 48 -1.139611e+00 -4.954772e-02 -5.298216e-03 1.140700e+00 -2.896602e+00 -1.259378e-01 -1.346672e-02 2.899370e+00 > Electronic dipole moment: 49 -9.789386e-01 -3.836193e-02 -1.499787e-02 9.798047e-01 -2.488214e+00 -9.750633e-02 -3.812080e-02 2.490416e+00 < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 > Transition dipole moment: 0 -> 1 7.072078e-01 -2.481746e-02 2.282030e-04 7.076432e-01 1.797543e+00 -6.307971e-02 5.800342e-04 1.798650e+00 > Transition dipole moment: 0 -> 2 3.322295e-03 2.241889e-02 -1.837732e-01 1.851655e-01 8.444433e-03 5.698315e-02 -4.671051e-01 4.706438e-01 > Transition dipole moment: 0 -> 3 7.248640e-03 -2.226936e-01 4.833687e-03 2.228640e-01 1.842421e-02 -5.660308e-01 1.228601e-02 5.664638e-01 > Transition dipole moment: 0 -> 4 1.175474e-02 -1.497669e-02 -7.443539e-02 7.683165e-02 2.987758e-02 -3.806695e-02 -1.891959e-01 1.952866e-01 > Transition dipole moment: 0 -> 5 5.331051e-02 -4.211739e-03 -1.707753e-02 5.613725e-02 1.355018e-01 -1.070518e-02 -4.340676e-02 1.426867e-01 > Transition dipole moment: 0 -> 6 -5.099879e-03 -3.963557e-02 -1.095499e+00 1.096228e+00 -1.296260e-02 -1.007436e-01 -2.784482e+00 2.786334e+00 > Transition dipole moment: 0 -> 7 -3.698840e-02 -1.105619e+00 3.286542e-02 1.106726e+00 -9.401515e-02 -2.810204e+00 8.353558e-02 2.813016e+00 > Transition dipole moment: 0 -> 8 4.827799e-01 -5.565543e-02 -1.764310e-02 4.862975e-01 1.227104e+00 -1.414620e-01 -4.484429e-02 1.236045e+00 > Transition dipole moment: 0 -> 9 -2.787740e-02 -2.698520e-02 -2.393584e-01 2.424825e-01 -7.085728e-02 -6.858954e-02 -6.083884e-01 6.163292e-01 > Transition dipole moment: 0 -> 10 -1.555751e-01 -2.419682e-01 9.983946e-03 2.878401e-01 -3.954325e-01 -6.150220e-01 2.537666e-02 7.316166e-01 > Transition dipole moment: 0 -> 11 -5.587487e-01 -1.231543e-01 -6.568019e-02 5.759175e-01 -1.420198e+00 -3.130270e-01 -1.669424e-01 1.463837e+00 > Transition dipole moment: 0 -> 12 5.201772e-02 -2.774380e-02 -6.164511e-01 6.192637e-01 1.322159e-01 -7.051771e-02 -1.566863e+00 1.574012e+00 > Transition dipole moment: 0 -> 13 -2.314279e-02 -3.726628e-01 -1.752604e-02 3.737918e-01 -5.882313e-02 -9.472146e-01 -4.454675e-02 9.500843e-01 > Transition dipole moment: 0 -> 14 -5.462905e-03 5.308052e-02 -2.547187e-02 5.912868e-02 -1.388532e-02 1.349173e-01 -6.474304e-02 1.502901e-01 > Transition dipole moment: 0 -> 15 1.193146e-01 -1.552374e-01 1.316728e-01 2.359498e-01 3.032674e-01 -3.945742e-01 3.346788e-01 5.997248e-01 > Transition dipole moment: 0 -> 16 2.123897e-02 -1.032083e-01 -1.510717e+00 1.514387e+00 5.398409e-02 -2.623295e-01 -3.839860e+00 3.849189e+00 > Transition dipole moment: 0 -> 17 -1.847098e-02 1.544421e+00 -8.812417e-02 1.547044e+00 -4.694856e-02 3.925528e+00 -2.239894e-01 3.932194e+00 > Transition dipole moment: 0 -> 18 -8.925617e-04 6.136577e-02 -2.083067e-01 2.171595e-01 -2.268666e-03 1.559763e-01 -5.294630e-01 5.519645e-01 > Transition dipole moment: 0 -> 19 -3.147987e-02 3.978602e-01 -9.548709e-02 4.103676e-01 -8.001387e-02 1.011260e+00 -2.427040e-01 1.043051e+00 > Transition dipole moment: 0 -> 20 8.015016e-03 -9.627370e-02 -3.922718e-01 4.039926e-01 2.037214e-02 -2.447034e-01 -9.970558e-01 1.026847e+00 > Transition dipole moment: 0 -> 21 -8.056075e-02 6.032899e-02 1.607823e-02 1.019222e-01 -2.047650e-01 1.533410e-01 4.086679e-02 2.590604e-01 > Transition dipole moment: 0 -> 22 -8.302270e-03 -1.038851e-01 4.629296e-01 4.745154e-01 -2.110227e-02 -2.640497e-01 1.176650e+00 1.206098e+00 > Transition dipole moment: 0 -> 23 4.478596e-02 4.888658e-01 1.210551e-01 5.056183e-01 1.138346e-01 1.242573e+00 3.076914e-01 1.285154e+00 > Transition dipole moment: 0 -> 24 1.991304e-01 1.002750e-01 -3.122863e-02 2.251293e-01 5.061390e-01 2.548737e-01 -7.937529e-02 5.722218e-01 > Transition dipole moment: 0 -> 25 8.002281e-02 -8.439950e-04 8.225890e-02 1.147645e-01 2.033977e-01 -2.145222e-03 2.090813e-01 2.917023e-01 > Transition dipole moment: 0 -> 26 -1.550908e-02 -4.239769e-03 1.689939e-01 1.697570e-01 -3.942015e-02 -1.077642e-02 4.295398e-01 4.314794e-01 > Transition dipole moment: 0 -> 27 1.937336e-01 -1.487136e-01 -6.281420e-03 2.443111e-01 4.924218e-01 -3.779922e-01 -1.596578e-02 6.209769e-01 > Transition dipole moment: 0 -> 28 7.862937e-02 1.888506e-02 1.030457e-01 1.309872e-01 1.998560e-01 4.800104e-02 2.619161e-01 3.329363e-01 > Transition dipole moment: 0 -> 29 -5.602763e-02 -3.855051e-02 1.325852e-01 1.490103e-01 -1.424081e-01 -9.798564e-02 3.369981e-01 3.787465e-01 > Transition dipole moment: 0 -> 30 1.398638e-02 1.743497e-02 -9.974636e-02 1.022200e-01 3.554983e-02 4.431528e-02 -2.535300e-01 2.598174e-01 > Transition dipole moment: 0 -> 31 8.145222e-02 -2.554000e-01 3.203787e-04 2.680741e-01 2.070309e-01 -6.491621e-01 8.143217e-04 6.813765e-01 > Transition dipole moment: 0 -> 32 4.222938e-03 2.364248e-03 -2.515789e-01 2.516254e-01 1.073364e-02 6.009321e-03 -6.394499e-01 6.395682e-01 > Transition dipole moment: 0 -> 33 8.476699e-02 1.901060e-01 2.447346e-02 2.095821e-01 2.154562e-01 4.832013e-01 6.220535e-02 5.327048e-01 > Transition dipole moment: 0 -> 34 -2.333374e-03 2.234647e-02 2.647675e-01 2.657191e-01 -5.930846e-03 5.679907e-02 6.729719e-01 6.753906e-01 > Transition dipole moment: 0 -> 35 1.098153e-02 2.650136e-01 -1.818561e-02 2.658637e-01 2.791228e-02 6.735975e-01 -4.622323e-02 6.757583e-01 > Transition dipole moment: 0 -> 36 -1.556499e+00 3.982799e-02 2.452409e-03 1.557011e+00 -3.956228e+00 1.012327e-01 6.233403e-03 3.957527e+00 > Transition dipole moment: 0 -> 37 1.739449e-02 1.009248e-02 8.969511e-02 9.192192e-02 4.421239e-02 2.565254e-02 2.279823e-01 2.336423e-01 > Transition dipole moment: 0 -> 38 5.396716e-02 9.876935e-02 -1.110849e-02 1.130984e-01 1.371709e-01 2.510467e-01 -2.823497e-02 2.874674e-01 > Transition dipole moment: 0 -> 39 7.726504e-01 -2.211486e-02 -2.572211e-03 7.729711e-01 1.963882e+00 -5.621038e-02 -6.537910e-03 1.964697e+00 > Transition dipole moment: 0 -> 40 -3.223736e-03 6.257255e-05 1.144379e-02 1.188935e-02 -8.193921e-03 1.590436e-04 2.908722e-02 3.021973e-02 > Transition dipole moment: 0 -> 41 4.671994e-03 5.608012e-03 1.397108e-03 7.431638e-03 1.187503e-02 1.425415e-02 3.551096e-03 1.888934e-02 > Transition dipole moment: 0 -> 42 -3.335437e-01 8.294820e-04 -2.966387e-03 3.335580e-01 -8.477838e-01 2.108333e-03 -7.539805e-03 8.478199e-01 > Transition dipole moment: 0 -> 43 -1.063486e-01 8.829643e-03 3.198812e-03 1.067624e-01 -2.703112e-01 2.244272e-02 8.130570e-03 2.713631e-01 > Transition dipole moment: 0 -> 44 9.226219e-04 5.374840e-03 2.795482e-02 2.848178e-02 2.345071e-03 1.366148e-02 7.105407e-02 7.239348e-02 > Transition dipole moment: 0 -> 45 1.125263e-02 1.995076e-02 2.678498e-03 2.306142e-02 2.860134e-02 5.070979e-02 6.808065e-03 5.861629e-02 > Transition dipole moment: 0 -> 46 4.581331e-02 3.547047e-02 1.762038e-02 6.055982e-02 1.164458e-01 9.015697e-02 4.478655e-02 1.539277e-01 > Transition dipole moment: 0 -> 47 -8.550679e-03 -5.922876e-04 2.163120e-01 2.164817e-01 -2.173366e-02 -1.505445e-03 5.498103e-01 5.502417e-01 > Transition dipole moment: 0 -> 48 -1.695234e-02 2.162046e-01 -5.450609e-03 2.169366e-01 -4.308855e-02 5.495373e-01 -1.385407e-02 5.513981e-01 > Transition dipole moment: 0 -> 49 5.993895e-01 5.603013e-03 2.709973e-03 5.994218e-01 1.523497e+00 1.424144e-02 6.888065e-03 1.523579e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet.in > temp.dat command: diff c2h6_am1_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 > Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 > Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 > Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 --------------------------------------------------- ---------- Test of AM1/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_am1_davidsonCIS_singlet.in > temp.dat command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.091021e+00 -2.968843e+01 < Energy of MO: 1 occ -5.045929e-01 -1.373078e+01 < Energy of MO: 2 occ -4.968724e-01 -1.352070e+01 < Energy of MO: 3 occ -4.882242e-01 -1.328536e+01 < Energy of MO: 4 unocc 1.720066e-01 4.680574e+00 < Energy of MO: 5 unocc 1.771610e-01 4.820834e+00 < Energy of MO: 6 unocc 1.811844e-01 4.930319e+00 < Energy of MO: 7 unocc 2.032598e-01 5.531026e+00 > Energy of MO: 0 occ -1.090473e+00 -2.967352e+01 > Energy of MO: 1 occ -5.045752e-01 -1.373030e+01 > Energy of MO: 2 occ -4.965534e-01 -1.351201e+01 > Energy of MO: 3 occ -4.882075e-01 -1.328491e+01 > Energy of MO: 4 unocc 1.720220e-01 4.680994e+00 > Energy of MO: 5 unocc 1.768624e-01 4.812709e+00 > Energy of MO: 6 unocc 1.811841e-01 4.930309e+00 > Energy of MO: 7 unocc 2.027387e-01 5.516844e+00 < Electronic energy(SCF): -6.727781e+00 -1.830737e+02 > Electronic energy(SCF): -6.726083e+00 -1.830275e+02 < Total Dipole moment(SCF): 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 > Total Dipole moment(SCF): -2.598540e-04 -1.677895e-02 -7.389383e-02 7.577532e-02 -6.604832e-04 -4.264785e-02 -1.878194e-01 1.926017e-01 < Electronic Dipole moment(SCF): 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 > Electronic Dipole moment(SCF): -2.598540e-04 -1.677801e-02 -1.679077e-01 1.687441e-01 -6.604832e-04 -4.264546e-02 -4.267789e-01 4.289048e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.593341e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 6.519643e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 5.923261e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 7.034572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 6.455932e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.595953e-01 > Mulliken charge(SCF): 0 1 H 1.000000e+00 6.539199e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 5.941468e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 7.055463e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 6.423395e-02 < Excitation energies: 1 3.281758e-01 8.930189e+00 -7.312010e-01 (3 -> 4) < Excitation energies: 2 3.348846e-01 9.112746e+00 -6.869559e-01 (3 -> 7) < Excitation energies: 3 3.387710e-01 9.218502e+00 -5.966166e-01 (2 -> 7) < Excitation energies: 4 3.420525e-01 9.307797e+00 -5.307863e-01 (1 -> 7) > Excitation energies: 1 3.280107e-01 8.925697e+00 -7.188742e-01 (3 -> 4) > Excitation energies: 2 3.348450e-01 9.111669e+00 -6.955118e-01 (3 -> 7) > Excitation energies: 3 3.376604e-01 9.188282e+00 -5.941021e-01 (2 -> 7) > Excitation energies: 4 3.419799e-01 9.305822e+00 -5.413569e-01 (1 -> 7) < Total dipole moment: 0 3.653470e-03 -8.857940e-03 -7.383713e-02 7.445625e-02 9.286197e-03 -2.251464e-02 -1.876753e-01 1.892490e-01 < Total dipole moment: 1 -5.084095e-02 5.018790e-03 -2.325930e-01 2.381376e-01 -1.292248e-01 1.275649e-02 -5.911926e-01 6.052855e-01 < Total dipole moment: 2 -2.532123e-01 8.372840e-02 -3.196842e-01 4.163231e-01 -6.436017e-01 2.128164e-01 -8.125564e-01 1.058188e+00 < Total dipole moment: 3 4.293807e-01 -1.274587e-01 -8.070324e-02 4.551116e-01 1.091377e+00 -3.239679e-01 -2.051272e-01 1.156779e+00 < Total dipole moment: 4 -1.298492e-01 2.716625e-02 5.120703e-02 1.422005e-01 -3.300437e-01 6.904974e-02 1.301553e-01 3.614376e-01 > Total dipole moment: 0 -2.598540e-04 -1.677895e-02 -7.389383e-02 7.577532e-02 -6.604832e-04 -4.264785e-02 -1.878194e-01 1.926017e-01 > Total dipole moment: 1 -3.375549e-02 -9.357877e-03 -2.267274e-01 2.294173e-01 -8.579791e-02 -2.378536e-02 -5.762836e-01 5.831207e-01 > Total dipole moment: 2 -2.434017e-01 7.397294e-02 -3.098231e-01 4.008825e-01 -6.186655e-01 1.880205e-01 -7.874920e-01 1.018942e+00 > Total dipole moment: 3 4.110561e-01 -1.334153e-01 -9.732327e-02 4.429883e-01 1.044801e+00 -3.391079e-01 -2.473711e-01 1.125964e+00 > Total dipole moment: 4 -1.406731e-01 2.009182e-02 5.380610e-02 1.519463e-01 -3.575553e-01 5.106833e-02 1.367615e-01 3.862091e-01 < Electronic dipole moment: 0 3.653470e-03 -8.856999e-03 -1.678510e-01 1.681242e-01 9.286197e-03 -2.251225e-02 -4.266348e-01 4.273292e-01 < Electronic dipole moment: 1 -5.084095e-02 5.019730e-03 -3.266069e-01 3.305784e-01 -1.292248e-01 1.275888e-02 -8.301521e-01 8.402466e-01 < Electronic dipole moment: 2 -2.532123e-01 8.372934e-02 -4.136981e-01 4.922126e-01 -6.436017e-01 2.128188e-01 -1.051516e+00 1.251080e+00 < Electronic dipole moment: 3 4.293807e-01 -1.274578e-01 -1.747171e-01 4.807696e-01 1.091377e+00 -3.239655e-01 -4.440867e-01 1.221995e+00 < Electronic dipole moment: 4 -1.298492e-01 2.716719e-02 -4.280684e-02 1.393961e-01 -3.300437e-01 6.905213e-02 -1.088042e-01 3.543097e-01 > Electronic dipole moment: 0 -2.598540e-04 -1.677801e-02 -1.679077e-01 1.687441e-01 -6.604832e-04 -4.264546e-02 -4.267789e-01 4.289048e-01 > Electronic dipole moment: 1 -3.375549e-02 -9.356937e-03 -3.207412e-01 3.226483e-01 -8.579791e-02 -2.378297e-02 -8.152430e-01 8.200903e-01 > Electronic dipole moment: 2 -2.434017e-01 7.397388e-02 -4.038370e-01 4.772849e-01 -6.186655e-01 1.880229e-01 -1.026452e+00 1.213137e+00 > Electronic dipole moment: 3 4.110561e-01 -1.334144e-01 -1.913371e-01 4.726272e-01 1.044801e+00 -3.391056e-01 -4.863306e-01 1.201299e+00 > Electronic dipole moment: 4 -1.406731e-01 2.009276e-02 -4.020778e-02 1.476797e-01 -3.575553e-01 5.107072e-02 -1.021980e-01 3.753644e-01 < Transition dipole moment: 0 -> 1 9.043887e-02 5.097990e-03 3.432504e-01 3.550015e-01 2.298727e-01 1.295780e-02 8.724557e-01 9.023239e-01 < Transition dipole moment: 0 -> 2 7.208451e-02 -1.084556e+00 -7.721899e-01 1.333317e+00 1.832206e-01 -2.756667e+00 -1.962711e+00 3.388956e+00 < Transition dipole moment: 0 -> 3 -1.379831e+00 6.537925e-02 -1.930820e-01 1.394807e+00 -3.507180e+00 1.661775e-01 -4.907655e-01 3.545247e+00 < Transition dipole moment: 0 -> 4 1.986157e-01 8.672263e-01 -1.100982e+00 1.415518e+00 5.048308e-01 2.204270e+00 -2.798419e+00 3.597889e+00 > Transition dipole moment: 0 -> 1 3.100912e-02 6.864904e-03 3.398868e-01 3.413674e-01 7.881733e-02 1.744885e-02 8.639062e-01 8.676696e-01 > Transition dipole moment: 0 -> 2 7.645949e-02 -1.086002e+00 -7.710952e-01 1.334104e+00 1.943407e-01 -2.760342e+00 -1.959929e+00 3.390956e+00 > Transition dipole moment: 0 -> 3 -1.387668e+00 4.342872e-02 -1.888219e-01 1.401129e+00 -3.527102e+00 1.103848e-01 -4.799375e-01 3.561316e+00 > Transition dipole moment: 0 -> 4 1.713289e-01 8.678209e-01 -1.104306e+00 1.414906e+00 4.354746e-01 2.205781e+00 -2.806867e+00 3.596333e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_am1_davidsonCIS_singlet.in > temp.dat command: diff ch4_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_davidsonCIS_singlet.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 > Energy of MO: 0 occ -1.014440e+00 -2.760454e+01 > Energy of MO: 1 occ -8.576294e-01 -2.333747e+01 > Energy of MO: 2 occ -4.943702e-01 -1.345261e+01 > Energy of MO: 3 occ -4.753513e-01 -1.293507e+01 > Energy of MO: 4 occ -4.403980e-01 -1.198394e+01 > Energy of MO: 5 occ -3.924086e-01 -1.067807e+01 > Energy of MO: 6 occ -3.132864e-01 -8.525026e+00 > Energy of MO: 7 unocc -5.759232e-03 -1.567179e-01 > Energy of MO: 8 unocc 2.829071e-02 7.698356e-01 > Energy of MO: 9 unocc 1.731500e-01 4.711690e+00 > Energy of MO: 10 unocc 1.839639e-01 5.005952e+00 > Energy of MO: 11 unocc 2.058593e-01 5.601761e+00 > Energy of MO: 12 unocc 2.190195e-01 5.959872e+00 > Energy of MO: 13 unocc 2.370303e-01 6.449973e+00 < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 > Electronic energy(SCF): -1.180322e+01 -3.211845e+02 < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 > Total Dipole moment(SCF): -8.699581e-01 -9.978851e-01 1.633559e+00 2.102645e+00 -2.211213e+00 -2.536371e+00 4.152093e+00 5.344391e+00 < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 > Electronic Dipole moment(SCF): -8.422711e-01 -9.865495e-01 1.647703e+00 2.097052e+00 -2.140840e+00 -2.507559e+00 4.188044e+00 5.330175e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -7.381007e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.638286e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.842432e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 4.379998e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 6.580535e-01 > Mulliken charge(SCF): 0 5 H 1.000000e+00 6.621365e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 4.134235e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.409547e-02 < < Davidson iter=11 < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) > Excitation energies: 1 -3.909205e-02 -1.063757e+00 9.396988e-01 (6 -> 7) > Excitation energies: 2 4.165976e-02 1.133629e+00 9.255163e-01 (6 -> 8) > Excitation energies: 3 9.423904e-02 2.564395e+00 -8.286455e-01 (5 -> 8) > Excitation energies: 4 1.533819e-01 4.173767e+00 -8.808361e-01 (4 -> 7) < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 > Total dipole moment: 0 -8.699581e-01 -9.978851e-01 1.633559e+00 2.102645e+00 -2.211213e+00 -2.536371e+00 4.152093e+00 5.344391e+00 > Total dipole moment: 1 -1.043824e+00 -1.338306e+00 2.186380e+00 2.767831e+00 -2.653136e+00 -3.401635e+00 5.557225e+00 7.035126e+00 > Total dipole moment: 2 4.948269e-01 -9.300963e-01 1.465571e+00 1.804947e+00 1.257725e+00 -2.364069e+00 3.725112e+00 4.587718e+00 > Total dipole moment: 3 3.421244e-02 -1.298428e+00 2.203445e+00 2.557783e+00 8.695938e-02 -3.300276e+00 5.600598e+00 6.501237e+00 > Total dipole moment: 4 -1.334216e+00 -1.634287e+00 2.710175e+00 3.434542e+00 -3.391239e+00 -4.153944e+00 6.888580e+00 8.729736e+00 < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 > Electronic dipole moment: 0 -8.422711e-01 -9.865495e-01 1.647703e+00 2.097052e+00 -2.140840e+00 -2.507559e+00 4.188044e+00 5.330175e+00 > Electronic dipole moment: 1 -1.016137e+00 -1.326970e+00 2.200524e+00 2.763276e+00 -2.582762e+00 -3.372823e+00 5.593176e+00 7.023547e+00 > Electronic dipole moment: 2 5.225138e-01 -9.187607e-01 1.479716e+00 1.818434e+00 1.328098e+00 -2.335257e+00 3.761063e+00 4.621998e+00 > Electronic dipole moment: 3 6.189936e-02 -1.287093e+00 2.217589e+00 2.564788e+00 1.573325e-01 -3.271464e+00 5.636550e+00 6.519043e+00 > Electronic dipole moment: 4 -1.306529e+00 -1.622952e+00 2.724320e+00 3.429710e+00 -3.320866e+00 -4.125132e+00 6.924532e+00 8.717454e+00 < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 > Transition dipole moment: 0 -> 1 2.979716e-01 5.767949e-01 -1.010502e+00 1.201081e+00 7.573684e-01 1.466067e+00 -2.568442e+00 3.052843e+00 > Transition dipole moment: 0 -> 2 9.407507e-01 -9.843276e-02 1.361742e-01 9.556381e-01 2.391150e+00 -2.501912e-01 3.461204e-01 2.428990e+00 > Transition dipole moment: 0 -> 3 -1.078567e+00 9.555918e-02 -1.255630e-01 1.090048e+00 -2.741446e+00 2.428873e-01 -3.191493e-01 2.770627e+00 > Transition dipole moment: 0 -> 4 -6.039908e-02 -2.004154e-01 -4.132444e-02 2.133590e-01 -1.535192e-01 -5.094051e-01 -1.050363e-01 5.423047e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > ------------------------------------------------ ---------- Test of AM1/HF-Force ------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_force.in > temp.dat command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 3.502461e-10 9.530756e-09 > Error: 3.499263e-10 9.522056e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.409409e-09 3.835229e-08 < Error: 3.134435e-09 8.529300e-08 > Error: 3.128914e-09 8.514276e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521141e-09 1.502391e-07 < Error: 8.608080e-09 2.342396e-07 > Error: 8.609756e-09 2.342853e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_force.in > temp.dat command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 > Energy of MO: 0 occ -1.166120e+00 -3.173199e+01 > Energy of MO: 1 occ -8.186130e-01 -2.227577e+01 > Energy of MO: 2 occ -5.451755e-01 -1.483510e+01 > Energy of MO: 3 occ -5.148344e-01 -1.400947e+01 > Energy of MO: 4 occ -4.356105e-01 -1.185366e+01 > Energy of MO: 5 occ -4.236296e-01 -1.152764e+01 > Energy of MO: 6 occ -3.523425e-01 -9.587805e+00 > Energy of MO: 7 unocc -2.448979e-03 -6.664064e-02 > Energy of MO: 8 unocc 1.261481e-01 3.432691e+00 > Energy of MO: 9 unocc 1.621491e-01 4.412338e+00 > Energy of MO: 10 unocc 1.831641e-01 4.984188e+00 > Energy of MO: 11 unocc 2.077131e-01 5.652205e+00 > Energy of MO: 12 unocc 2.132336e-01 5.802427e+00 > Energy of MO: 13 unocc 2.507995e-01 6.824657e+00 < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 > Electronic energy(SCF): -1.216819e+01 -3.311159e+02 < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 > Total Dipole moment(SCF): 1.487209e+00 2.674698e-01 -5.646832e-01 1.613133e+00 3.780109e+00 6.798405e-01 -1.435282e+00 4.100176e+00 < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 > Electronic Dipole moment(SCF): 1.514896e+00 2.788053e-01 -5.505388e-01 1.635767e+00 3.850482e+00 7.086526e-01 -1.399330e+00 4.157707e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 2.628080e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -7.919071e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 -3.143983e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 5.846351e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 2.098469e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.132809e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.532477e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.248496e-02 < (inc. core rep.): -1.246035e+01 -3.390661e+02 < Total: -1.246035e+01 -3.390661e+02 > (inc. core rep.): -1.216819e+01 -3.311159e+02 > Total: -1.216819e+01 -3.311159e+02 < Energy of MO: 0 occ -1.235270e+00 -3.361367e+01 < Energy of MO: 1 occ -8.656496e-01 -2.355571e+01 < Energy of MO: 2 occ -5.571062e-01 -1.515975e+01 < Energy of MO: 3 occ -5.516943e-01 -1.501249e+01 < Energy of MO: 4 occ -4.786095e-01 -1.302373e+01 < Energy of MO: 5 occ -4.379969e-01 -1.191860e+01 < Energy of MO: 6 occ -4.317759e-01 -1.174932e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566501e-01 4.262700e+00 < Energy of MO: 9 unocc 1.686436e-01 4.589062e+00 < Energy of MO: 10 unocc 1.840914e-01 5.009423e+00 < Energy of MO: 11 unocc 1.861124e-01 5.064416e+00 < Energy of MO: 12 unocc 1.890147e-01 5.143392e+00 < Energy of MO: 13 unocc 1.950726e-01 5.308239e+00 > Energy of MO: 0 occ -1.235264e+00 -3.361351e+01 > Energy of MO: 1 occ -8.656506e-01 -2.355574e+01 > Energy of MO: 2 occ -5.571065e-01 -1.515976e+01 > Energy of MO: 3 occ -5.516945e-01 -1.501249e+01 > Energy of MO: 4 occ -4.786010e-01 -1.302350e+01 > Energy of MO: 5 occ -4.380003e-01 -1.191869e+01 > Energy of MO: 6 occ -4.317793e-01 -1.174941e+01 > Energy of MO: 7 unocc 1.524720e-01 4.149006e+00 > Energy of MO: 8 unocc 1.566525e-01 4.262766e+00 > Energy of MO: 9 unocc 1.686400e-01 4.588964e+00 > Energy of MO: 10 unocc 1.840923e-01 5.009446e+00 > Energy of MO: 11 unocc 1.861118e-01 5.064401e+00 > Energy of MO: 12 unocc 1.890138e-01 5.143369e+00 > Energy of MO: 13 unocc 1.950729e-01 5.308247e+00 < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 > Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Core repulsion energy: 2.193276e+01 5.968256e+02 > Core repulsion energy: 2.193273e+01 5.968246e+02 < Total Dipole moment(SCF): -1.972805e-02 -3.317930e-02 -1.357613e-02 4.091910e-02 -5.014370e-02 -8.433337e-02 -3.450708e-02 1.040060e-01 > Total Dipole moment(SCF): -1.968779e-02 -3.317253e-02 -1.357777e-02 4.089477e-02 -5.004137e-02 -8.431619e-02 -3.451126e-02 1.039441e-01 < Electronic Dipole moment(SCF): 7.954259e-03 -2.185448e-02 5.623874e-04 2.326381e-02 2.021771e-02 -5.554856e-02 1.429447e-03 5.913072e-02 > Electronic Dipole moment(SCF): 8.018906e-03 -2.185012e-02 5.665817e-04 2.328200e-02 2.038203e-02 -5.553747e-02 1.440107e-03 5.917695e-02 < Core Dipole moment: -2.768230e-02 -1.132482e-02 -1.413852e-02 3.308261e-02 -7.036141e-02 -2.878482e-02 -3.593653e-02 8.408762e-02 > Core Dipole moment: -2.770669e-02 -1.132242e-02 -1.414435e-02 3.310469e-02 -7.042340e-02 -2.877872e-02 -3.595137e-02 8.414375e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164393e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148233e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497922e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944941e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030604e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042931e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029936e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579918e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164449e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148268e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498084e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945156e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030463e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043035e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030240e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580200e-02 < Core kinetic: 1.552566e-06 4.224780e-05 < Core repulsion: 2.193276e+01 5.968256e+02 > Core kinetic: 6.223628e-06 1.693549e-04 > Core repulsion: 2.193273e+01 5.968246e+02 < (inc. core rep.): -1.246035e+01 -3.390662e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.502461e-10 9.530756e-09 > (inc. core rep.): -1.246035e+01 -3.390661e+02 > Total: -1.246034e+01 -3.390659e+02 > Error: 2.921567e-01 7.950052e+00 < Atom coordinates: 0 C 1.530186e-07 3.779154e-02 -7.262512e-07 8.097398e-08 1.999842e-02 -3.843156e-07 < Atom coordinates: 1 C 2.822872e+00 -2.834427e-02 3.779436e-03 1.493800e+00 -1.499914e-02 1.999991e-03 < Atom coordinates: 2 H -6.614176e-01 1.967419e+00 1.889511e-03 -3.500071e-01 1.041113e+00 9.998861e-04 < Atom coordinates: 3 H -6.956114e-01 -9.835974e-01 -1.738542e+00 -3.681017e-01 -5.204973e-01 -9.199966e-01 < Atom coordinates: 4 H -6.992050e-01 -9.841692e-01 1.703779e+00 -3.700033e-01 -5.207999e-01 9.016008e-01 < Atom coordinates: 5 H 3.499593e+00 9.826598e-01 -1.702081e+00 1.851905e+00 5.200012e-01 -9.007027e-01 < Atom coordinates: 6 H 3.458210e+00 9.902183e-01 1.719656e+00 1.830006e+00 5.240009e-01 9.100030e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965523e+00 6.579967e-07 1.860005e+00 -1.040110e+00 3.481968e-07 > Atom coordinates: 0 C -2.437269e-05 3.779859e-02 -7.849680e-06 -1.289747e-05 2.000215e-02 -4.153872e-06 > Atom coordinates: 1 C 2.822900e+00 -2.835162e-02 3.787296e-03 1.493814e+00 -1.500303e-02 2.004151e-03 > Atom coordinates: 2 H -6.614140e-01 1.967417e+00 1.893423e-03 -3.500052e-01 1.041112e+00 1.001956e-03 > Atom coordinates: 3 H -6.955859e-01 -9.836024e-01 -1.738534e+00 -3.680882e-01 -5.205000e-01 -9.199927e-01 > Atom coordinates: 4 H -6.991764e-01 -9.841771e-01 1.703793e+00 -3.699882e-01 -5.208041e-01 9.016084e-01 > Atom coordinates: 5 H 3.499518e+00 9.826795e-01 -1.702119e+00 1.851865e+00 5.200116e-01 -9.007224e-01 > Atom coordinates: 6 H 3.458195e+00 9.902149e-01 1.719657e+00 1.829998e+00 5.239992e-01 9.100031e-01 > Atom coordinates: 7 H 3.514896e+00 -1.965520e+00 3.123906e-06 1.860003e+00 -1.040108e+00 1.653100e-06 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 < Atom momenta: 0 C 3.885339e-05 -7.583789e-04 -1.845688e-04 3.237407e-03 -6.319093e-02 -1.537895e-02 < Atom momenta: 1 C -1.867194e-04 4.128751e-04 -4.264348e-06 -1.555815e-02 3.440227e-02 -3.553212e-04 < Atom momenta: 2 H -2.873008e-04 5.430123e-04 -4.587974e-06 -2.393897e-02 4.524579e-02 -3.822869e-04 < Atom momenta: 3 H -6.771962e-05 1.074015e-04 1.351646e-04 -5.642648e-03 8.949088e-03 1.126242e-02 < Atom momenta: 4 H -1.347095e-04 4.537103e-06 3.112524e-05 -1.122449e-02 3.780482e-04 2.593470e-03 < Atom momenta: 5 H 1.899305e-04 4.774405e-05 -1.068063e-04 1.582571e-02 3.978210e-03 -8.899494e-03 < Atom momenta: 6 H 2.336044e-04 3.745584e-05 1.199071e-04 1.946478e-02 3.120959e-03 9.991105e-03 < Atom momenta: 7 H 2.140611e-04 -3.946470e-04 1.403041e-05 1.783636e-02 -3.288344e-02 1.169065e-03 > Atom momenta: 0 C -3.077882e-03 1.379023e-04 -1.089784e-03 -2.564605e-01 1.149053e-02 -9.080479e-02 > Atom momenta: 1 C 3.321336e-03 -5.218391e-04 9.946110e-04 2.767460e-01 -4.348156e-02 8.287465e-02 > Atom momenta: 2 H -2.482459e-04 5.180507e-04 3.711465e-05 -2.068477e-02 4.316590e-02 3.092529e-03 > Atom momenta: 3 H 2.037273e-04 5.386400e-05 2.155849e-04 1.697531e-02 4.488147e-03 1.796333e-02 > Atom momenta: 4 H 1.700780e-04 -8.021708e-05 1.844673e-04 1.417152e-02 -6.683983e-03 1.537050e-02 > Atom momenta: 5 H -6.073570e-04 2.569642e-04 -5.050701e-04 -5.060723e-02 2.141121e-02 -4.208430e-02 > Atom momenta: 6 H 7.500264e-05 1.840053e-06 1.227638e-04 6.249497e-03 1.533200e-04 1.022913e-02 > Atom momenta: 7 H 1.633405e-04 -3.665652e-04 4.031206e-05 1.361013e-02 -3.054356e-02 3.358950e-03 < Energy of MO: 0 occ -1.235258e+00 -3.361336e+01 < Energy of MO: 1 occ -8.656421e-01 -2.355551e+01 < Energy of MO: 2 occ -5.570994e-01 -1.515957e+01 < Energy of MO: 3 occ -5.516923e-01 -1.501243e+01 < Energy of MO: 4 occ -4.786093e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379916e-01 -1.191845e+01 < Energy of MO: 6 occ -4.317750e-01 -1.174929e+01 < Energy of MO: 7 unocc 1.524680e-01 4.148900e+00 < Energy of MO: 8 unocc 1.566464e-01 4.262601e+00 < Energy of MO: 9 unocc 1.686428e-01 4.589042e+00 < Energy of MO: 10 unocc 1.840922e-01 5.009444e+00 < Energy of MO: 11 unocc 1.861102e-01 5.064356e+00 < Energy of MO: 12 unocc 1.890122e-01 5.143325e+00 < Energy of MO: 13 unocc 1.950651e-01 5.308034e+00 > Energy of MO: 0 occ -1.235247e+00 -3.361306e+01 > Energy of MO: 1 occ -8.656444e-01 -2.355557e+01 > Energy of MO: 2 occ -5.571007e-01 -1.515960e+01 > Energy of MO: 3 occ -5.516931e-01 -1.501245e+01 > Energy of MO: 4 occ -4.785935e-01 -1.302330e+01 > Energy of MO: 5 occ -4.379993e-01 -1.191866e+01 > Energy of MO: 6 occ -4.317821e-01 -1.174948e+01 > Energy of MO: 7 unocc 1.524752e-01 4.149096e+00 > Energy of MO: 8 unocc 1.566508e-01 4.262719e+00 > Energy of MO: 9 unocc 1.686353e-01 4.588836e+00 > Energy of MO: 10 unocc 1.840935e-01 5.009480e+00 > Energy of MO: 11 unocc 1.861087e-01 5.064315e+00 > Energy of MO: 12 unocc 1.890102e-01 5.143270e+00 > Energy of MO: 13 unocc 1.950652e-01 5.308037e+00 < Electronic energy(SCF): -1.246036e+01 -3.390663e+02 > Electronic energy(SCF): -1.246035e+01 -3.390662e+02 < Core repulsion energy: 2.193259e+01 5.968210e+02 > Core repulsion energy: 2.193252e+01 5.968191e+02 < Total Dipole moment(SCF): -1.968986e-02 -3.314599e-02 -1.355925e-02 4.086809e-02 -5.004664e-02 -8.424873e-02 -3.446418e-02 1.038763e-01 > Total Dipole moment(SCF): -1.961995e-02 -3.313109e-02 -1.355963e-02 4.082248e-02 -4.986894e-02 -8.421086e-02 -3.446514e-02 1.037604e-01 < Electronic Dipole moment(SCF): 7.978622e-03 -2.185347e-02 5.616173e-04 2.327119e-02 2.027964e-02 -5.554600e-02 1.427489e-03 5.914947e-02 > Electronic Dipole moment(SCF): 8.097309e-03 -2.184336e-02 5.729116e-04 2.330294e-02 2.058131e-02 -5.552030e-02 1.456196e-03 5.923019e-02 < Core Dipole moment: -2.766848e-02 -1.129252e-02 -1.412086e-02 3.305245e-02 -7.032628e-02 -2.870273e-02 -3.589167e-02 8.401098e-02 > Core Dipole moment: -2.771726e-02 -1.128773e-02 -1.413254e-02 3.309664e-02 -7.045025e-02 -2.869055e-02 -3.592134e-02 8.412329e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164419e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148237e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497972e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945090e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030717e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042955e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029935e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579888e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164501e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148302e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498336e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945392e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030516e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043034e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030370e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580380e-02 < Core kinetic: 6.204907e-06 1.688455e-04 < Core repulsion: 2.193259e+01 5.968210e+02 > Core kinetic: 9.460192e-06 2.574270e-04 > Core repulsion: 2.193252e+01 5.968191e+02 < (inc. core rep.): -1.246036e+01 -3.390663e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 1.411196e-09 3.840092e-08 > (inc. core rep.): -1.246035e+01 -3.390662e+02 > Total: -1.246034e+01 -3.390659e+02 > Error: 2.921567e-01 7.950052e+00 < Atom coordinates: 0 C 6.114188e-07 3.778259e-02 -2.904479e-06 3.235489e-07 1.999368e-02 -1.536984e-06 < Atom coordinates: 1 C 2.822870e+00 -2.833940e-02 3.779385e-03 1.493798e+00 -1.499656e-02 1.999964e-03 < Atom coordinates: 2 H -6.614581e-01 1.967496e+00 1.888866e-03 -3.500285e-01 1.041154e+00 9.995446e-04 < Atom coordinates: 3 H -6.956209e-01 -9.835823e-01 -1.738523e+00 -3.681067e-01 -5.204893e-01 -9.199866e-01 < Atom coordinates: 4 H -6.992240e-01 -9.841685e-01 1.703783e+00 -3.700134e-01 -5.207995e-01 9.016031e-01 < Atom coordinates: 5 H 3.499620e+00 9.826666e-01 -1.702096e+00 1.851919e+00 5.200047e-01 -9.007106e-01 < Atom coordinates: 6 H 3.458243e+00 9.902235e-01 1.719673e+00 1.830023e+00 5.240037e-01 9.100119e-01 < Atom coordinates: 7 H 3.514931e+00 -1.965578e+00 2.631909e-06 1.860021e+00 -1.040139e+00 1.392746e-06 > Atom coordinates: 0 C -4.843529e-05 3.779669e-02 -1.714945e-05 -2.563085e-05 2.000115e-02 -9.075098e-06 > Atom coordinates: 1 C 2.822925e+00 -2.835410e-02 3.795104e-03 1.493828e+00 -1.500435e-02 2.008283e-03 > Atom coordinates: 2 H -6.614507e-01 1.967491e+00 1.896688e-03 -3.500246e-01 1.041151e+00 1.003684e-03 > Atom coordinates: 3 H -6.955700e-01 -9.835924e-01 -1.738508e+00 -3.680798e-01 -5.204947e-01 -9.199786e-01 > Atom coordinates: 4 H -6.991668e-01 -9.841844e-01 1.703812e+00 -3.699831e-01 -5.208080e-01 9.016183e-01 > Atom coordinates: 5 H 3.499470e+00 9.827058e-01 -1.702171e+00 1.851840e+00 5.200255e-01 -9.007501e-01 > Atom coordinates: 6 H 3.458213e+00 9.902169e-01 1.719674e+00 1.830007e+00 5.240002e-01 9.100122e-01 > Atom coordinates: 7 H 3.514921e+00 -1.965573e+00 7.561982e-06 1.860016e+00 -1.040136e+00 4.001629e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 < Atom momenta: 0 C 7.756371e-05 -1.516175e-03 -3.690085e-04 6.462894e-03 -1.263333e-01 -3.074715e-02 < Atom momenta: 1 C -3.732230e-04 8.255010e-04 -8.514574e-06 -3.109831e-02 6.878378e-02 -7.094657e-04 < Atom momenta: 2 H -5.743821e-04 1.085453e-03 -9.170673e-06 -4.785964e-02 9.044395e-02 -7.641343e-04 < Atom momenta: 3 H -1.354623e-04 2.147528e-04 2.702334e-04 -1.128721e-02 1.789399e-02 2.251684e-02 < Atom momenta: 4 H -2.693834e-04 9.109865e-06 6.221198e-05 -2.244602e-02 7.590675e-04 5.183731e-03 < Atom momenta: 5 H 3.797922e-04 9.541347e-05 -2.134915e-04 3.164569e-02 7.950202e-03 -1.778890e-02 < Atom momenta: 6 H 4.671313e-04 7.483273e-05 2.396808e-04 3.892310e-02 6.235339e-03 1.997109e-02 < Atom momenta: 7 H 4.279636e-04 -7.888878e-04 2.805901e-05 3.565950e-02 -6.573304e-02 2.337980e-03 > Atom momenta: 0 C -3.038266e-03 -6.201898e-04 -1.273855e-03 -2.531595e-01 -5.167650e-02 -1.061423e-01 > Atom momenta: 1 C 3.133878e-03 -1.088624e-04 9.899628e-04 2.611263e-01 -9.070816e-03 8.248735e-02 > Atom momenta: 2 H -5.354143e-04 1.060679e-03 3.252373e-05 -4.461269e-02 8.837971e-02 2.709997e-03 > Atom momenta: 3 H 1.358399e-04 1.611414e-04 3.504854e-04 1.131868e-02 1.342690e-02 2.920374e-02 > Atom momenta: 4 H 3.533640e-05 -7.557910e-05 2.154573e-04 2.944359e-03 -6.297529e-03 1.795270e-02 > Atom momenta: 5 H -4.173822e-04 3.044969e-04 -6.115255e-04 -3.477782e-02 2.537180e-02 -5.095456e-02 > Atom momenta: 6 H 3.086511e-04 3.930310e-05 2.426362e-04 2.571795e-02 3.274880e-03 2.021734e-02 > Atom momenta: 7 H 3.773569e-04 -7.609894e-04 5.431490e-05 3.144276e-02 -6.340845e-02 4.525717e-03 < Energy of MO: 0 occ -1.235240e+00 -3.361285e+01 < Energy of MO: 1 occ -8.656298e-01 -2.355518e+01 < Energy of MO: 2 occ -5.570881e-01 -1.515926e+01 < Energy of MO: 3 occ -5.516891e-01 -1.501234e+01 < Energy of MO: 4 occ -4.786092e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379829e-01 -1.191822e+01 < Energy of MO: 6 occ -4.317737e-01 -1.174925e+01 < Energy of MO: 7 unocc 1.524678e-01 4.148894e+00 < Energy of MO: 8 unocc 1.566401e-01 4.262428e+00 < Energy of MO: 9 unocc 1.686415e-01 4.589004e+00 < Energy of MO: 10 unocc 1.840933e-01 5.009474e+00 < Energy of MO: 11 unocc 1.861063e-01 5.064252e+00 < Energy of MO: 12 unocc 1.890078e-01 5.143206e+00 < Energy of MO: 13 unocc 1.950524e-01 5.307688e+00 > Energy of MO: 0 occ -1.235222e+00 -3.361238e+01 > Energy of MO: 1 occ -8.656333e-01 -2.355527e+01 > Energy of MO: 2 occ -5.570899e-01 -1.515931e+01 > Energy of MO: 3 occ -5.516902e-01 -1.501237e+01 > Energy of MO: 4 occ -4.785852e-01 -1.302307e+01 > Energy of MO: 5 occ -4.379945e-01 -1.191853e+01 > Energy of MO: 6 occ -4.317843e-01 -1.174954e+01 > Energy of MO: 7 unocc 1.524789e-01 4.149196e+00 > Energy of MO: 8 unocc 1.566469e-01 4.262613e+00 > Energy of MO: 9 unocc 1.686301e-01 4.588694e+00 > Energy of MO: 10 unocc 1.840954e-01 5.009530e+00 > Energy of MO: 11 unocc 1.861041e-01 5.064192e+00 > Energy of MO: 12 unocc 1.890049e-01 5.143127e+00 > Energy of MO: 13 unocc 1.950526e-01 5.307693e+00 < Electronic energy(SCF): -1.246036e+01 -3.390665e+02 > Electronic energy(SCF): -1.246036e+01 -3.390664e+02 < Core repulsion energy: 2.193231e+01 5.968134e+02 > Core repulsion energy: 2.193221e+01 5.968106e+02 < Total Dipole moment(SCF): -1.962550e-02 -3.308970e-02 -1.353076e-02 4.078198e-02 -4.988305e-02 -8.410564e-02 -3.439177e-02 1.036575e-01 > Total Dipole moment(SCF): -1.952023e-02 -3.306718e-02 -1.353074e-02 4.071313e-02 -4.961548e-02 -8.404841e-02 -3.439172e-02 1.034825e-01 < Electronic Dipole moment(SCF): 8.019957e-03 -2.185097e-02 5.607009e-04 2.328302e-02 2.038470e-02 -5.553963e-02 1.425160e-03 5.917954e-02 > Electronic Dipole moment(SCF): 8.198382e-03 -2.183563e-02 5.782295e-04 2.333115e-02 2.083821e-02 -5.550065e-02 1.469713e-03 5.930188e-02 < Core Dipole moment: -2.764545e-02 -1.123873e-02 -1.409146e-02 3.300226e-02 -7.026775e-02 -2.856601e-02 -3.581693e-02 8.388341e-02 > Core Dipole moment: -2.771861e-02 -1.123155e-02 -1.410897e-02 3.306860e-02 -7.045369e-02 -2.854776e-02 -3.586143e-02 8.405200e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164424e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148247e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497915e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945228e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030797e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043013e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029976e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579789e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164557e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148355e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498555e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945716e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030463e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043097e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030678e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580613e-02 < Core kinetic: 1.394113e-05 3.793604e-04 < Core repulsion: 2.193231e+01 5.968134e+02 > Core kinetic: 1.578382e-05 4.295029e-04 > Core repulsion: 2.193221e+01 5.968106e+02 < (inc. core rep.): -1.246036e+01 -3.390665e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 3.134435e-09 8.529300e-08 > (inc. core rep.): -1.246036e+01 -3.390664e+02 > Total: -1.246034e+01 -3.390659e+02 > Error: 2.921567e-01 7.950052e+00 < Atom coordinates: 0 C 1.373605e-06 3.776768e-02 -6.533177e-06 7.268804e-07 1.998580e-02 -3.457209e-06 < Atom coordinates: 1 C 2.822866e+00 -2.833128e-02 3.779302e-03 1.493797e+00 -1.499227e-02 1.999920e-03 < Atom coordinates: 2 H -6.615254e-01 1.967623e+00 1.887791e-03 -3.500641e-01 1.041221e+00 9.989758e-04 < Atom coordinates: 3 H -6.956368e-01 -9.835571e-01 -1.738491e+00 -3.681151e-01 -5.204760e-01 -9.199698e-01 < Atom coordinates: 4 H -6.992555e-01 -9.841675e-01 1.703790e+00 -3.700301e-01 -5.207990e-01 9.016069e-01 < Atom coordinates: 5 H 3.499664e+00 9.826777e-01 -1.702121e+00 1.851942e+00 5.200107e-01 -9.007238e-01 < Atom coordinates: 6 H 3.458297e+00 9.902323e-01 1.719701e+00 1.830052e+00 5.240084e-01 9.100268e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965671e+00 5.921477e-06 1.860048e+00 -1.040188e+00 3.133511e-06 > Atom coordinates: 0 C -7.218455e-05 3.778883e-02 -2.789578e-05 -3.819842e-05 1.999699e-02 -1.476181e-05 > Atom coordinates: 1 C 2.822949e+00 -2.835334e-02 3.802875e-03 1.493840e+00 -1.500394e-02 2.012395e-03 > Atom coordinates: 2 H -6.615144e-01 1.967616e+00 1.899524e-03 -3.500583e-01 1.041218e+00 1.005185e-03 > Atom coordinates: 3 H -6.955604e-01 -9.835722e-01 -1.738468e+00 -3.680747e-01 -5.204840e-01 -9.199579e-01 > Atom coordinates: 4 H -6.991698e-01 -9.841913e-01 1.703833e+00 -3.699847e-01 -5.208116e-01 9.016298e-01 > Atom coordinates: 5 H 3.499440e+00 9.827366e-01 -1.702233e+00 1.851824e+00 5.200418e-01 -9.007831e-01 > Atom coordinates: 6 H 3.458253e+00 9.902223e-01 1.719702e+00 1.830029e+00 5.240031e-01 9.100272e-01 > Atom coordinates: 7 H 3.514967e+00 -1.965663e+00 1.331263e-05 1.860040e+00 -1.040184e+00 7.044738e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008516e-03 9.965589e-04 7.459748e-01 2.121215e-03 5.273563e-04 < Atom momenta: 0 C 1.160098e-04 -2.272825e-03 -5.531938e-04 9.666363e-03 -1.893802e-01 -4.609415e-02 < Atom momenta: 1 C -5.593180e-04 1.237642e-03 -1.273553e-05 -4.660444e-02 1.031249e-01 -1.061172e-03 < Atom momenta: 2 H -8.610286e-04 1.626759e-03 -1.374221e-05 -7.174408e-02 1.355476e-01 -1.145051e-03 < Atom momenta: 3 H -2.032539e-04 3.220070e-04 4.051117e-04 -1.693587e-02 2.683081e-02 3.375540e-02 < Atom momenta: 4 H -4.039897e-04 1.375676e-05 9.322293e-05 -3.366191e-02 1.146264e-03 7.767678e-03 < Atom momenta: 5 H 5.695203e-04 1.429317e-04 -3.199354e-04 4.745453e-02 1.190960e-02 -2.665820e-02 < Atom momenta: 6 H 7.005077e-04 1.120499e-04 3.591885e-04 5.836888e-02 9.336413e-03 2.992891e-02 < Atom momenta: 7 H 6.415525e-04 -1.182322e-03 4.208386e-05 5.345652e-02 -9.851541e-02 3.506583e-03 > Atom momenta: 0 C -2.998324e-03 -1.377318e-03 -1.457420e-03 -2.498314e-01 -1.147632e-01 -1.214376e-01 > Atom momenta: 1 C 2.946198e-03 3.038532e-04 9.850764e-04 2.454881e-01 2.531817e-02 8.208020e-02 > Atom momenta: 2 H -8.222038e-04 1.602291e-03 2.793754e-05 -6.850905e-02 1.335088e-01 2.327859e-03 > Atom momenta: 3 H 6.780914e-05 2.682698e-04 4.850820e-04 5.650108e-03 2.235323e-02 4.041882e-02 > Atom momenta: 4 H -9.937877e-05 -7.082626e-05 2.463058e-04 -8.280606e-03 -5.901505e-03 2.052311e-02 > Atom momenta: 5 H -2.274636e-04 3.517890e-04 -7.175852e-04 -1.895311e-02 2.931236e-02 -5.979184e-02 > Atom momenta: 6 H 5.422277e-04 7.666515e-05 3.623068e-04 4.518042e-02 6.388023e-03 3.018874e-02 > Atom momenta: 7 H 5.911351e-04 -1.154724e-03 6.829699e-05 4.925556e-02 -9.621583e-02 5.690757e-03 < Energy of MO: 0 occ -1.235213e+00 -3.361213e+01 < Energy of MO: 1 occ -8.656127e-01 -2.355471e+01 < Energy of MO: 2 occ -5.570725e-01 -1.515883e+01 < Energy of MO: 3 occ -5.516847e-01 -1.501222e+01 < Energy of MO: 4 occ -4.786091e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379709e-01 -1.191789e+01 < Energy of MO: 6 occ -4.317719e-01 -1.174920e+01 < Energy of MO: 7 unocc 1.524675e-01 4.148886e+00 < Energy of MO: 8 unocc 1.566312e-01 4.262186e+00 < Energy of MO: 9 unocc 1.686394e-01 4.588949e+00 < Energy of MO: 10 unocc 1.840948e-01 5.009516e+00 < Energy of MO: 11 unocc 1.861009e-01 5.064105e+00 < Energy of MO: 12 unocc 1.890017e-01 5.143040e+00 < Energy of MO: 13 unocc 1.950345e-01 5.307202e+00 > Energy of MO: 0 occ -1.235190e+00 -3.361151e+01 > Energy of MO: 1 occ -8.656174e-01 -2.355484e+01 > Energy of MO: 2 occ -5.570749e-01 -1.515890e+01 > Energy of MO: 3 occ -5.516861e-01 -1.501226e+01 > Energy of MO: 4 occ -4.785771e-01 -1.302285e+01 > Energy of MO: 5 occ -4.379864e-01 -1.191831e+01 > Energy of MO: 6 occ -4.317859e-01 -1.174959e+01 > Energy of MO: 7 unocc 1.524824e-01 4.149290e+00 > Energy of MO: 8 unocc 1.566404e-01 4.262436e+00 > Energy of MO: 9 unocc 1.686242e-01 4.588536e+00 > Energy of MO: 10 unocc 1.840976e-01 5.009591e+00 > Energy of MO: 11 unocc 1.860980e-01 5.064026e+00 > Energy of MO: 12 unocc 1.889979e-01 5.142936e+00 > Energy of MO: 13 unocc 1.950348e-01 5.307210e+00 < Electronic energy(SCF): -1.246038e+01 -3.390668e+02 > Electronic energy(SCF): -1.246037e+01 -3.390666e+02 < Core repulsion energy: 2.193193e+01 5.968028e+02 > Core repulsion energy: 2.193179e+01 5.967990e+02 < Total Dipole moment(SCF): -1.953490e-02 -3.300982e-02 -1.349021e-02 4.066013e-02 -4.965278e-02 -8.390260e-02 -3.428871e-02 1.033478e-01 > Total Dipole moment(SCF): -1.939426e-02 -3.297976e-02 -1.349015e-02 4.056829e-02 -4.929531e-02 -8.382621e-02 -3.428854e-02 1.031143e-01 < Electronic Dipole moment(SCF): 8.078326e-03 -2.184632e-02 5.601144e-04 2.329882e-02 2.053306e-02 -5.552782e-02 1.423669e-03 5.921969e-02 > Electronic Dipole moment(SCF): 8.316498e-03 -2.182583e-02 5.835193e-04 2.336389e-02 2.113843e-02 -5.547574e-02 1.483158e-03 5.938510e-02 < Core Dipole moment: -2.761323e-02 -1.116350e-02 -1.405033e-02 3.293214e-02 -7.018584e-02 -2.837478e-02 -3.571238e-02 8.370516e-02 > Core Dipole moment: -2.771076e-02 -1.115393e-02 -1.407367e-02 3.302067e-02 -7.043374e-02 -2.835048e-02 -3.577170e-02 8.393018e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164429e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148274e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497862e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945378e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030888e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043123e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579711e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164609e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148420e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498739e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.946043e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030429e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043226e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.031021e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580833e-02 < Core kinetic: 2.473477e-05 6.730726e-04 < Core repulsion: 2.193193e+01 5.968028e+02 > Core kinetic: 2.517085e-05 6.849391e-04 > Core repulsion: 2.193179e+01 5.967990e+02 < (inc. core rep.): -1.246038e+01 -3.390668e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 5.520974e-09 1.502345e-07 > (inc. core rep.): -1.246037e+01 -3.390666e+02 > Total: -1.246034e+01 -3.390659e+02 > Error: 2.921567e-01 7.950052e+00 < Atom coordinates: 0 C 2.437014e-06 3.774682e-02 -1.160985e-05 1.289612e-06 1.997476e-02 -6.143667e-06 < Atom coordinates: 1 C 2.822861e+00 -2.831992e-02 3.779185e-03 1.493794e+00 -1.498626e-02 1.999858e-03 < Atom coordinates: 2 H -6.616196e-01 1.967801e+00 1.886288e-03 -3.501140e-01 1.041315e+00 9.981804e-04 < Atom coordinates: 3 H -6.956590e-01 -9.835219e-01 -1.738447e+00 -3.681269e-01 -5.204574e-01 -9.199464e-01 < Atom coordinates: 4 H -6.992997e-01 -9.841660e-01 1.703800e+00 -3.700535e-01 -5.207982e-01 9.016123e-01 < Atom coordinates: 5 H 3.499726e+00 9.826934e-01 -1.702156e+00 1.851975e+00 5.200189e-01 -9.007424e-01 < Atom coordinates: 6 H 3.458374e+00 9.902446e-01 1.719741e+00 1.830093e+00 5.240148e-01 9.100476e-01 < Atom coordinates: 7 H 3.515051e+00 -1.965800e+00 1.052626e-05 1.860085e+00 -1.040257e+00 5.570255e-06 > Atom coordinates: 0 C -9.561860e-05 3.777502e-02 -4.008424e-05 -5.059918e-05 1.998968e-02 -2.121167e-05 > Atom coordinates: 1 C 2.822972e+00 -2.834932e-02 3.810606e-03 1.493852e+00 -1.500182e-02 2.016486e-03 > Atom coordinates: 2 H -6.616050e-01 1.967792e+00 1.901929e-03 -3.501063e-01 1.041310e+00 1.006457e-03 > Atom coordinates: 3 H -6.955573e-01 -9.835420e-01 -1.738417e+00 -3.680730e-01 -5.204680e-01 -9.199304e-01 > Atom coordinates: 4 H -6.991854e-01 -9.841977e-01 1.703858e+00 -3.699930e-01 -5.208150e-01 9.016428e-01 > Atom coordinates: 5 H 3.499427e+00 9.827718e-01 -1.702306e+00 1.851817e+00 5.200604e-01 -9.008214e-01 > Atom coordinates: 6 H 3.458315e+00 9.902312e-01 1.719742e+00 1.830061e+00 5.240078e-01 9.100482e-01 > Atom coordinates: 7 H 3.515032e+00 -1.965790e+00 2.037355e-05 1.860075e+00 -1.040251e+00 1.078122e-05 < Center of Mass: 1.409688e+00 4.008517e-03 9.965600e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008517e-03 9.965596e-04 7.459748e-01 2.121216e-03 5.273566e-04 < Atom momenta: 0 C 1.540611e-04 -3.027754e-03 -7.369966e-04 1.283694e-02 -2.522836e-01 -6.140928e-02 < Atom momenta: 1 C -7.448003e-04 1.649056e-03 -1.691247e-05 -6.205951e-02 1.374054e-01 -1.409210e-03 < Atom momenta: 2 H -1.147023e-03 2.166363e-03 -1.829719e-05 -9.557422e-02 1.805094e-01 -1.524589e-03 < Atom momenta: 3 H -2.711198e-04 4.291152e-04 5.397038e-04 -2.259070e-02 3.575546e-02 4.497011e-02 < Atom momenta: 4 H -5.384950e-04 1.851432e-05 1.241202e-04 -4.486939e-02 1.542681e-03 1.034215e-02 < Atom momenta: 5 H 7.590480e-04 1.902232e-04 -4.260176e-04 6.324668e-02 1.585010e-02 -3.549735e-02 < Atom momenta: 6 H 9.336582e-04 1.490276e-04 4.782970e-04 7.779584e-02 1.241753e-02 3.985347e-02 < Atom momenta: 7 H 8.546711e-04 -1.574545e-03 5.610298e-05 7.121435e-02 -1.311969e-01 4.674707e-03 > Atom momenta: 0 C -2.958201e-03 -2.132913e-03 -1.640358e-03 -2.464882e-01 -1.777222e-01 -1.366807e-01 > Atom momenta: 1 C 2.758520e-03 7.160661e-04 9.799741e-04 2.298501e-01 5.966527e-02 8.165505e-02 > Atom momenta: 2 H -1.108397e-03 2.142320e-03 2.336261e-05 -9.235569e-02 1.785060e-01 1.946659e-03 > Atom momenta: 3 H -3.877976e-07 3.752006e-04 6.192814e-04 -3.231273e-05 3.126309e-02 5.160081e-02 > Atom momenta: 4 H -2.340338e-04 -6.592155e-05 2.769766e-04 -1.950056e-02 -5.492827e-03 2.307871e-02 > Atom momenta: 5 H -3.767573e-05 3.987658e-04 -8.231319e-04 -3.139281e-03 3.322663e-02 -6.858638e-02 > Atom momenta: 6 H 7.756565e-04 1.138469e-04 4.816408e-04 6.463056e-02 9.486146e-03 4.013209e-02 > Atom momenta: 7 H 8.045174e-04 -1.547365e-03 8.225444e-05 6.703536e-02 -1.289322e-01 6.853743e-03 < Energy of MO: 0 occ -1.235179e+00 -3.361120e+01 < Energy of MO: 1 occ -8.655907e-01 -2.355411e+01 < Energy of MO: 2 occ -5.570524e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516790e-01 -1.501207e+01 < Energy of MO: 4 occ -4.786090e-01 -1.302372e+01 < Energy of MO: 5 occ -4.379555e-01 -1.191747e+01 < Energy of MO: 6 occ -4.317695e-01 -1.174914e+01 < Energy of MO: 7 unocc 1.524671e-01 4.148875e+00 < Energy of MO: 8 unocc 1.566198e-01 4.261876e+00 < Energy of MO: 9 unocc 1.686368e-01 4.588879e+00 < Energy of MO: 10 unocc 1.840968e-01 5.009570e+00 < Energy of MO: 11 unocc 1.860940e-01 5.063917e+00 < Energy of MO: 12 unocc 1.889939e-01 5.142827e+00 < Energy of MO: 13 unocc 1.950117e-01 5.306580e+00 > Energy of MO: 0 occ -1.235151e+00 -3.361043e+01 > Energy of MO: 1 occ -8.655965e-01 -2.355427e+01 > Energy of MO: 2 occ -5.570553e-01 -1.515837e+01 > Energy of MO: 3 occ -5.516808e-01 -1.501212e+01 > Energy of MO: 4 occ -4.785690e-01 -1.302263e+01 > Energy of MO: 5 occ -4.379749e-01 -1.191800e+01 > Energy of MO: 6 occ -4.317871e-01 -1.174962e+01 > Energy of MO: 7 unocc 1.524857e-01 4.149381e+00 > Energy of MO: 8 unocc 1.566313e-01 4.262189e+00 > Energy of MO: 9 unocc 1.686178e-01 4.588362e+00 > Energy of MO: 10 unocc 1.841003e-01 5.009664e+00 > Energy of MO: 11 unocc 1.860904e-01 5.063818e+00 > Energy of MO: 12 unocc 1.889892e-01 5.142698e+00 > Energy of MO: 13 unocc 1.950120e-01 5.306588e+00 < Electronic energy(SCF): -1.246039e+01 -3.390672e+02 > Electronic energy(SCF): -1.246038e+01 -3.390670e+02 < Core repulsion energy: 2.193143e+01 5.967892e+02 > Core repulsion energy: 2.193125e+01 5.967845e+02 < Total Dipole moment(SCF): -1.941852e-02 -3.290722e-02 -1.343813e-02 4.050367e-02 -4.935696e-02 -8.364182e-02 -3.415634e-02 1.029501e-01 > Total Dipole moment(SCF): -1.924257e-02 -3.286966e-02 -1.343804e-02 4.038901e-02 -4.890974e-02 -8.354636e-02 -3.415610e-02 1.026586e-01 < Electronic Dipole moment(SCF): 8.153307e-03 -2.184033e-02 5.593595e-04 2.331929e-02 2.072364e-02 -5.551259e-02 1.421750e-03 5.927173e-02 > Electronic Dipole moment(SCF): 8.451153e-03 -2.181470e-02 5.886171e-04 2.340192e-02 2.148069e-02 -5.544746e-02 1.496116e-03 5.948176e-02 < Core Dipole moment: -2.757182e-02 -1.106689e-02 -1.399749e-02 3.284222e-02 -7.008060e-02 -2.812923e-02 -3.557809e-02 8.347661e-02 > Core Dipole moment: -2.769372e-02 -1.105495e-02 -1.402666e-02 3.295302e-02 -7.039043e-02 -2.809890e-02 -3.565222e-02 8.375823e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164432e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148310e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497790e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945567e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.031001e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030185e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579611e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164660e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148493e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498898e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.946406e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030419e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043390e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.031389e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.581026e-02 < Core kinetic: 3.854889e-05 1.048977e-03 < Core repulsion: 2.193143e+01 5.967892e+02 > Core kinetic: 3.758707e-05 1.022804e-03 > Core repulsion: 2.193125e+01 5.967845e+02 < (inc. core rep.): -1.246039e+01 -3.390672e+02 < Total: -1.246035e+01 -3.390661e+02 < Error: 8.608080e-09 2.342396e-07 > (inc. core rep.): -1.246038e+01 -3.390670e+02 > Total: -1.246034e+01 -3.390659e+02 > Error: 2.921567e-01 7.950052e+00 < Atom coordinates: 0 C 3.797997e-06 3.772003e-02 -1.813097e-05 2.009814e-06 1.996058e-02 -9.594497e-06 < Atom coordinates: 1 C 2.822855e+00 -2.830533e-02 3.779035e-03 1.493790e+00 -1.497853e-02 1.999779e-03 < Atom coordinates: 2 H -6.617405e-01 1.968029e+00 1.884358e-03 -3.501780e-01 1.041436e+00 9.971595e-04 < Atom coordinates: 3 H -6.956876e-01 -9.834767e-01 -1.738390e+00 -3.681420e-01 -5.204334e-01 -9.199162e-01 < Atom coordinates: 4 H -6.993565e-01 -9.841640e-01 1.703814e+00 -3.700835e-01 -5.207971e-01 9.016193e-01 < Atom coordinates: 5 H 3.499806e+00 9.827134e-01 -1.702201e+00 1.852018e+00 5.200295e-01 -9.007661e-01 < Atom coordinates: 6 H 3.458473e+00 9.902603e-01 1.719791e+00 1.830145e+00 5.240232e-01 9.100742e-01 < Atom coordinates: 7 H 3.515141e+00 -1.965966e+00 1.644562e-05 1.860133e+00 -1.040344e+00 8.702645e-06 > Atom coordinates: 0 C -1.187365e-04 3.775527e-02 -5.370938e-05 -6.283263e-05 1.997923e-02 -2.842178e-05 > Atom coordinates: 1 C 2.822993e+00 -2.834207e-02 3.818296e-03 1.493863e+00 -1.499798e-02 2.020555e-03 > Atom coordinates: 2 H -6.617223e-01 1.968018e+00 1.903906e-03 -3.501684e-01 1.041430e+00 1.007504e-03 > Atom coordinates: 3 H -6.955605e-01 -9.835018e-01 -1.738352e+00 -3.680748e-01 -5.204467e-01 -9.198964e-01 > Atom coordinates: 4 H -6.992137e-01 -9.842037e-01 1.703885e+00 -3.700079e-01 -5.208181e-01 9.016573e-01 > Atom coordinates: 5 H 3.499433e+00 9.828114e-01 -1.702388e+00 1.851820e+00 5.200814e-01 -9.008648e-01 > Atom coordinates: 6 H 3.458398e+00 9.902437e-01 1.719793e+00 1.830106e+00 5.240144e-01 9.100750e-01 > Atom coordinates: 7 H 3.515118e+00 -1.965953e+00 2.874241e-05 1.860120e+00 -1.040338e+00 1.520983e-05 < Center of Mass: 1.409688e+00 4.008519e-03 9.965609e-04 7.459748e-01 2.121217e-03 5.273573e-04 > Center of Mass: 1.409688e+00 4.008519e-03 9.965604e-04 7.459748e-01 2.121217e-03 5.273570e-04 < Atom momenta: 0 C 1.915832e-04 -3.780385e-03 -9.202885e-04 1.596342e-02 -3.149956e-01 -7.668183e-02 < Atom momenta: 1 C -9.294616e-04 2.059496e-03 -2.103092e-05 -7.744617e-02 1.716048e-01 -1.752374e-03 < Atom momenta: 2 H -1.432150e-03 2.703699e-03 -2.283045e-05 -1.193320e-01 2.252822e-01 -1.902318e-03 < Atom momenta: 3 H -3.390841e-04 5.360274e-04 6.739141e-04 -2.825374e-02 4.466378e-02 5.615301e-02 < Atom momenta: 4 H -6.728650e-04 2.341807e-05 1.548655e-04 -5.606559e-02 1.951280e-03 1.290397e-02 < Atom momenta: 5 H 9.483077e-04 2.372132e-04 -5.316175e-04 7.901649e-02 1.976548e-02 -4.429633e-02 < Atom momenta: 6 H 1.166506e-03 1.856869e-04 5.968734e-04 9.719762e-02 1.547211e-02 4.973369e-02 < Atom momenta: 7 H 1.067163e-03 -1.965156e-03 7.011440e-05 8.891995e-02 -1.637440e-01 5.842190e-03 > Atom momenta: 0 C -2.918020e-03 -2.886399e-03 -1.822538e-03 -2.431401e-01 -2.405054e-01 -1.518606e-01 > Atom momenta: 1 C 2.571042e-03 1.127532e-03 9.746683e-04 2.142287e-01 9.395016e-02 8.121296e-02 > Atom momenta: 2 H -1.393777e-03 2.680201e-03 1.880378e-05 -1.161346e-01 2.233243e-01 1.566800e-03 > Atom momenta: 3 H -6.877675e-05 4.818846e-04 7.529875e-04 -5.730733e-03 4.015240e-02 6.274169e-02 > Atom momenta: 4 H -3.685960e-04 -6.082892e-05 3.074314e-04 -3.071278e-02 -5.068490e-03 2.561632e-02 > Atom momenta: 5 H 1.519168e-04 4.453519e-04 -9.280447e-04 1.265827e-02 3.710836e-02 -7.732811e-02 > Atom momenta: 6 H 1.008862e-03 1.507687e-04 6.005061e-04 8.406210e-02 1.256260e-02 5.003638e-02 > Atom momenta: 7 H 1.017348e-03 -1.938511e-03 9.618612e-05 8.476917e-02 -1.615239e-01 8.014582e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_force.in > temp.dat command: diff c2h6_am1_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error: 3.502461e-10 9.530756e-09 > Error: 3.499263e-10 9.522056e-09 < Error: 1.411196e-09 3.840092e-08 > Error: 1.409402e-09 3.835210e-08 < Error: 3.134435e-09 8.529300e-08 > Error: 3.128921e-09 8.514296e-08 < Error: 5.520974e-09 1.502345e-07 > Error: 5.521141e-09 1.502391e-07 < Error: 8.608080e-09 2.342396e-07 > Error: 8.609756e-09 2.342853e-07 --------------------------------------------------- ---------- Test of AM1/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 > Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 > Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 > Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01 > Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.886000e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877228e-05 1.698826e-01 < Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 > Total dipole moment: 15 9.145895e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 < Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 > Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Error: 2.983714e-07 8.119164e-06 > Error: 2.983667e-07 8.119036e-06 < Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 > Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541453e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 < Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 > Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175668e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Error: 2.946238e-07 8.017187e-06 > Error: 2.946195e-07 8.017069e-06 < Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 > Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204087e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060485e-06 1.696044e-01 < Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 > Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 < Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 > Electronic dipole moment: 39 6.082890e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 < Error: 2.292038e-07 6.237002e-06 > Error: 2.292059e-07 6.237061e-06 < Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 > Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756198e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 < Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01 > Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302224e-05 1.693580e-01 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 > Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991239e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 > Total dipole moment: 38 5.612140e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 < Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 > Electronic dipole moment: 8 9.563216e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 < Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01 > Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436995e-03 1.314343e-01 2.268827e-01 < Error: 3.309167e-07 9.004774e-06 > Error: 3.309192e-07 9.004843e-06 < Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 > Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616669e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 < Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 > Total dipole moment: 15 9.192437e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 < Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02 > Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164195e-04 9.370314e-02 < Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 < Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 > Transition dipole moment: 0 -> 9 1.446844e+00 3.087217e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 > Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756689e-04 -1.725773e-01 8.395424e-03 1.727836e-01 < Error: 3.183561e-07 8.662979e-06 > Error: 3.183522e-07 8.662875e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_directCIS_singlet_force.in > temp.dat command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 > Energy of MO: 0 occ -1.156147e+00 -3.146061e+01 > Energy of MO: 1 occ -8.189472e-01 -2.228487e+01 > Energy of MO: 2 occ -5.491933e-01 -1.494443e+01 > Energy of MO: 3 occ -5.044834e-01 -1.372780e+01 > Energy of MO: 4 occ -4.288532e-01 -1.166978e+01 > Energy of MO: 5 occ -4.234153e-01 -1.152181e+01 > Energy of MO: 6 occ -3.697600e-01 -1.006176e+01 > Energy of MO: 7 unocc 1.458324e-02 3.968334e-01 > Energy of MO: 8 unocc 1.220251e-01 3.320499e+00 > Energy of MO: 9 unocc 1.527050e-01 4.155348e+00 > Energy of MO: 10 unocc 1.721430e-01 4.684287e+00 > Energy of MO: 11 unocc 1.894060e-01 5.154041e+00 > Energy of MO: 12 unocc 2.057120e-01 5.597754e+00 > Energy of MO: 13 unocc 2.227124e-01 6.060362e+00 < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 > Electronic energy(SCF): -1.208531e+01 -3.288607e+02 < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 > Total Dipole moment(SCF): 4.658765e-01 6.666631e-02 -1.316161e-01 4.886800e-01 1.184140e+00 1.694489e-01 -3.345348e-01 1.242101e+00 < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 > Electronic Dipole moment(SCF): 4.935634e-01 7.800190e-02 -1.174717e-01 5.133116e-01 1.254513e+00 1.982611e-01 -2.985833e-01 1.304708e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 3.432831e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -7.622052e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.000588e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.683946e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -3.564153e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.136389e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.225270e-01 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.115523e-01 < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) < Excitation energies: 5 3.179037e-01 8.650669e+00 5.941376e-01 (5 -> 13) < Excitation energies: 6 3.183356e-01 8.662423e+00 7.450356e-01 (6 -> 8) < Excitation energies: 7 3.240414e-01 8.817687e+00 6.157804e-01 (6 -> 9) < Excitation energies: 8 3.258245e-01 8.866208e+00 7.425220e-01 (5 -> 9) < Excitation energies: 9 3.279780e-01 8.924807e+00 5.153336e-01 (4 -> 11) < Excitation energies: 10 3.316432e-01 9.024543e+00 5.460825e-01 (5 -> 13) < Excitation energies: 11 3.426901e-01 9.325147e+00 -4.964969e-01 (5 -> 8) < Excitation energies: 12 3.447311e-01 9.380685e+00 5.709928e-01 (5 -> 10) < Excitation energies: 13 3.472216e-01 9.448458e+00 -4.827605e-01 (4 -> 7) < Excitation energies: 14 3.617887e-01 9.844851e+00 6.475202e-01 (5 -> 12) < Excitation energies: 15 3.643286e-01 9.913966e+00 8.032850e-01 (6 -> 13) < Excitation energies: 16 3.679833e-01 1.001341e+01 8.140227e-01 (4 -> 7) < Excitation energies: 17 3.757892e-01 1.022583e+01 7.783814e-01 (4 -> 8) < Excitation energies: 18 3.784491e-01 1.029821e+01 8.945274e-01 (4 -> 10) < Excitation energies: 19 3.823116e-01 1.040331e+01 -7.314139e-01 (4 -> 12) < Excitation energies: 20 3.928238e-01 1.068937e+01 -7.011664e-01 (4 -> 9) < Excitation energies: 21 4.089607e-01 1.112848e+01 8.027141e-01 (4 -> 13) < Excitation energies: 22 4.275110e-01 1.163326e+01 7.183329e-01 (3 -> 9) < Excitation energies: 23 4.326336e-01 1.177265e+01 7.219035e-01 (2 -> 9) < Excitation energies: 24 4.607696e-01 1.253828e+01 9.190976e-01 (3 -> 7) < Excitation energies: 25 4.644991e-01 1.263976e+01 7.505044e-01 (3 -> 8) < Excitation energies: 26 4.663036e-01 1.268887e+01 7.810952e-01 (2 -> 7) < Excitation energies: 27 4.715123e-01 1.283061e+01 8.793902e-01 (2 -> 8) < Excitation energies: 28 4.831798e-01 1.314810e+01 8.568970e-01 (3 -> 10) < Excitation energies: 29 4.870596e-01 1.325367e+01 6.561794e-01 (3 -> 12) < Excitation energies: 30 4.898240e-01 1.332890e+01 7.120339e-01 (2 -> 10) < Excitation energies: 31 4.946729e-01 1.346084e+01 5.871618e-01 (3 -> 11) < Excitation energies: 32 4.949313e-01 1.346787e+01 6.735259e-01 (2 -> 12) < Excitation energies: 33 5.002981e-01 1.361391e+01 5.511024e-01 (2 -> 11) < Excitation energies: 34 5.062215e-01 1.377510e+01 9.110930e-01 (3 -> 13) < Excitation energies: 35 5.094220e-01 1.386219e+01 7.971880e-01 (2 -> 13) < Excitation energies: 36 7.535736e-01 2.050595e+01 9.839449e-01 (1 -> 7) < Excitation energies: 37 7.563254e-01 2.058083e+01 9.756615e-01 (1 -> 8) < Excitation energies: 38 7.649023e-01 2.081422e+01 8.708885e-01 (1 -> 9) < Excitation energies: 39 7.833071e-01 2.131504e+01 9.180549e-01 (1 -> 10) < Excitation energies: 40 7.868532e-01 2.141154e+01 -6.447531e-01 (1 -> 12) < Excitation energies: 41 7.887883e-01 2.146419e+01 5.923362e-01 (1 -> 12) < Excitation energies: 42 8.042389e-01 2.188463e+01 8.842835e-01 (1 -> 13) < Excitation energies: 43 1.073255e+00 2.920498e+01 7.704429e-01 (0 -> 9) < Excitation energies: 44 1.118296e+00 3.043062e+01 9.864459e-01 (0 -> 7) < Excitation energies: 45 1.122720e+00 3.055102e+01 9.483079e-01 (0 -> 8) < Excitation energies: 46 1.142700e+00 3.109471e+01 9.230640e-01 (0 -> 10) < Excitation energies: 47 1.147489e+00 3.122502e+01 -7.912852e-01 (0 -> 12) < Excitation energies: 48 1.151917e+00 3.134551e+01 6.449559e-01 (0 -> 11) < Excitation energies: 49 1.166002e+00 3.172879e+01 9.140276e-01 (0 -> 13) > Excitation energies: 1 4.398896e-02 1.197010e+00 9.877153e-01 (6 -> 7) > Excitation energies: 2 1.575349e-01 4.286776e+00 9.138908e-01 (5 -> 7) > Excitation energies: 3 1.644290e-01 4.474377e+00 9.199651e-01 (4 -> 7) > Excitation energies: 4 2.243143e-01 6.103952e+00 -4.978030e-01 (3 -> 7) > Excitation energies: 5 2.405025e-01 6.544458e+00 8.684007e-01 (6 -> 8) > Excitation energies: 6 2.438981e-01 6.636857e+00 8.040214e-01 (6 -> 9) > Excitation energies: 7 2.445204e-01 6.653793e+00 6.278919e-01 (3 -> 7) > Excitation energies: 8 2.647108e-01 7.203206e+00 8.456902e-01 (6 -> 11) > Excitation energies: 9 2.694423e-01 7.331957e+00 5.827727e-01 (2 -> 7) > Excitation energies: 10 2.770197e-01 7.538151e+00 8.287389e-01 (6 -> 10) > Excitation energies: 11 2.887187e-01 7.856499e+00 6.471258e-01 (6 -> 12) > Excitation energies: 12 2.953550e-01 8.037083e+00 -5.213575e-01 (4 -> 8) > Excitation energies: 13 2.969598e-01 8.080752e+00 4.345548e-01 (5 -> 9) > Excitation energies: 14 3.058312e-01 8.322156e+00 -6.369647e-01 (6 -> 13) > Excitation energies: 15 3.134610e-01 8.529777e+00 6.503495e-01 (4 -> 10) > Excitation energies: 16 3.172861e-01 8.633864e+00 -6.366322e-01 (4 -> 9) > Excitation energies: 17 3.286596e-01 8.943355e+00 4.549891e-01 (4 -> 11) > Excitation energies: 18 3.340102e-01 9.088952e+00 5.074957e-01 (5 -> 10) > Excitation energies: 19 3.364490e-01 9.155315e+00 4.789655e-01 (5 -> 10) > Excitation energies: 20 3.413976e-01 9.289976e+00 4.867419e-01 (4 -> 12) > Excitation energies: 21 3.471621e-01 9.446837e+00 5.851315e-01 (5 -> 12) > Excitation energies: 22 3.715754e-01 1.011116e+01 5.359092e-01 (4 -> 12) > Excitation energies: 23 3.776348e-01 1.027605e+01 5.093614e-01 (5 -> 13) > Excitation energies: 24 3.916644e-01 1.065782e+01 8.485451e-01 (3 -> 8) > Excitation energies: 25 4.188540e-01 1.139769e+01 9.408101e-01 (2 -> 8) > Excitation energies: 26 4.269085e-01 1.161686e+01 8.633307e-01 (3 -> 9) > Excitation energies: 27 4.418618e-01 1.202377e+01 8.919020e-01 (3 -> 10) > Excitation energies: 28 4.474745e-01 1.217650e+01 8.646654e-01 (3 -> 11) > Excitation energies: 29 4.507305e-01 1.226510e+01 8.750143e-01 (2 -> 9) > Excitation energies: 30 4.604618e-01 1.252990e+01 9.121207e-01 (3 -> 12) > Excitation energies: 31 4.661066e-01 1.268351e+01 8.952664e-01 (2 -> 10) > Excitation energies: 32 4.855674e-01 1.321307e+01 8.610206e-01 (3 -> 13) > Excitation energies: 33 4.966590e-01 1.351489e+01 9.569914e-01 (2 -> 11) > Excitation energies: 34 5.080079e-01 1.382371e+01 9.415666e-01 (2 -> 12) > Excitation energies: 35 5.342511e-01 1.453783e+01 9.380222e-01 (2 -> 13) > Excitation energies: 36 5.823438e-01 1.584651e+01 9.786451e-01 (1 -> 7) > Excitation energies: 37 6.697777e-01 1.822572e+01 9.756749e-01 (1 -> 8) > Excitation energies: 38 6.880734e-01 1.872358e+01 9.487874e-01 (1 -> 9) > Excitation energies: 39 7.017013e-01 1.909442e+01 9.490439e-01 (1 -> 10) > Excitation energies: 40 7.499453e-01 2.040721e+01 9.825553e-01 (1 -> 11) > Excitation energies: 41 7.609698e-01 2.070721e+01 9.610680e-01 (1 -> 12) > Excitation energies: 42 7.898703e-01 2.149364e+01 9.780489e-01 (1 -> 13) > Excitation energies: 43 9.238994e-01 2.514078e+01 9.885776e-01 (0 -> 7) > Excitation energies: 44 1.022384e+00 2.782072e+01 9.769585e-01 (0 -> 8) > Excitation energies: 45 1.049686e+00 2.856365e+01 9.564370e-01 (0 -> 9) > Excitation energies: 46 1.069883e+00 2.911323e+01 -7.259197e-01 (0 -> 11) > Excitation energies: 47 1.071375e+00 2.915382e+01 7.109455e-01 (0 -> 10) > Excitation energies: 48 1.088775e+00 2.962730e+01 9.808914e-01 (0 -> 12) > Excitation energies: 49 1.118136e+00 3.042627e+01 9.822855e-01 (0 -> 13) < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777069e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516859e-02 -8.531757e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211856e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536221e-02 8.421135e-02 -1.340426e-01 -1.539212e-01 6.446432e-02 2.140439e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056279e-02 1.028516e-01 2.390429e-01 1.023695e-01 -2.684795e-02 2.614227e-01 < Total dipole moment: 5 -1.595088e-02 -2.851124e-02 -2.962184e-02 4.409960e-02 -4.054309e-02 -7.246836e-02 -7.529123e-02 1.120900e-01 < Total dipole moment: 6 6.064511e-02 -1.707884e-02 -4.948844e-04 6.300604e-02 1.541445e-01 -4.341010e-02 -1.257871e-03 1.601454e-01 < Total dipole moment: 7 -9.569216e-03 -3.141730e-02 -1.324329e-02 3.541188e-02 -2.432252e-02 -7.985483e-02 -3.366108e-02 9.000804e-02 < Total dipole moment: 8 -2.721155e-02 -4.356142e-02 1.022954e-02 5.237088e-02 -6.916488e-02 -1.107221e-01 2.600090e-02 1.331135e-01 < Total dipole moment: 9 -4.063606e-02 -6.907755e-02 3.139533e-02 8.607359e-02 -1.032866e-01 -1.755776e-01 7.979897e-02 2.187773e-01 < Total dipole moment: 10 8.052909e-03 5.570462e-03 -2.275683e-02 2.477403e-02 2.046846e-02 1.415871e-02 -5.784211e-02 6.296933e-02 < Total dipole moment: 11 -3.905903e-02 -5.424957e-02 -3.961347e-05 6.684778e-02 -9.927816e-02 -1.378887e-01 -1.006874e-04 1.699101e-01 < Total dipole moment: 12 1.419031e-03 -2.922162e-02 -2.599087e-02 3.913364e-02 3.606819e-03 -7.427396e-02 -6.606221e-02 9.946781e-02 < Total dipole moment: 13 -1.235558e-02 -3.424427e-02 -2.695566e-03 3.650475e-02 -3.140475e-02 -8.704028e-02 -6.851446e-03 9.278583e-02 < Total dipole moment: 14 7.457088e-02 4.366928e-02 -3.595095e-02 9.359644e-02 1.895403e-01 1.109963e-01 -9.137822e-02 2.378985e-01 < Total dipole moment: 15 9.152703e-03 -1.349763e-02 -1.420603e-02 2.162797e-02 2.326386e-02 -3.430757e-02 -3.610812e-02 5.497284e-02 < Total dipole moment: 16 -6.697317e-02 -5.952393e-02 -7.425213e-03 8.990905e-02 -1.702289e-01 -1.512948e-01 -1.887301e-02 2.285261e-01 < Total dipole moment: 17 -2.586765e-02 -5.426944e-02 -2.922327e-04 6.011982e-02 -6.574902e-02 -1.379392e-01 -7.427816e-04 1.528094e-01 < Total dipole moment: 18 -4.874661e-02 -8.038118e-02 -1.300367e-01 1.604585e-01 -1.239016e-01 -2.043086e-01 -3.305205e-01 4.078448e-01 < Total dipole moment: 19 7.469174e-02 5.461612e-02 3.091388e-03 9.258150e-02 1.898475e-01 1.388204e-01 7.857526e-03 2.353187e-01 < Total dipole moment: 20 -3.003004e-02 -6.506727e-02 2.992151e-02 7.765855e-02 -7.632876e-02 -1.653845e-01 7.605292e-02 1.973884e-01 < Total dipole moment: 21 9.279252e-03 1.768542e-02 -1.792051e-02 2.683325e-02 2.358551e-02 4.495185e-02 -4.554941e-02 6.820333e-02 < Total dipole moment: 22 -1.049362e-01 -9.055164e-02 3.451114e-02 1.428363e-01 -2.667212e-01 -2.301593e-01 8.771859e-02 3.630539e-01 < Total dipole moment: 23 -2.607826e-02 -5.154916e-02 1.990806e-02 6.110419e-02 -6.628433e-02 -1.310249e-01 5.060125e-02 1.553114e-01 < Total dipole moment: 24 -1.361243e-01 -6.912349e-02 -4.661616e-02 1.596275e-01 -3.459936e-01 -1.756944e-01 -1.184865e-01 4.057328e-01 < Total dipole moment: 25 -6.027966e-02 -4.673425e-02 -2.325546e-02 7.974048e-02 -1.532156e-01 -1.187866e-01 -5.910949e-02 2.026801e-01 < Total dipole moment: 26 -7.256789e-02 -4.182829e-02 -4.586432e-02 9.549471e-02 -1.844492e-01 -1.063169e-01 -1.165755e-01 2.427234e-01 < Total dipole moment: 27 -7.371507e-03 -2.607557e-02 -2.243799e-02 3.518150e-02 -1.873651e-02 -6.627749e-02 -5.703170e-02 8.942247e-02 < Total dipole moment: 28 -9.567417e-02 -8.271755e-02 -1.202463e-01 1.745134e-01 -2.431795e-01 -2.102471e-01 -3.056358e-01 4.435689e-01 < Total dipole moment: 29 9.193964e-03 1.149579e-02 -3.512604e-02 3.808570e-02 2.336873e-02 2.921939e-02 -8.928150e-02 9.680422e-02 < Total dipole moment: 30 -1.173714e-02 -2.366719e-02 -7.904184e-02 8.333972e-02 -2.983284e-02 -6.015601e-02 -2.009044e-01 2.118285e-01 < Total dipole moment: 31 -8.263718e-02 -7.619007e-02 5.077527e-02 1.233368e-01 -2.100428e-01 -1.936559e-01 1.290579e-01 3.134909e-01 < Total dipole moment: 32 4.764910e-02 3.806820e-02 -9.591504e-04 6.099627e-02 1.211120e-01 9.675973e-02 -2.437918e-03 1.550371e-01 < Total dipole moment: 33 -2.808943e-02 -3.850988e-02 2.913370e-02 5.586412e-02 -7.139623e-02 -9.788236e-02 7.405050e-02 1.419925e-01 < Total dipole moment: 34 -9.839609e-02 -3.813068e-02 -4.349447e-03 1.056156e-01 -2.500980e-01 -9.691853e-02 -1.105519e-02 2.684482e-01 < Total dipole moment: 35 -2.719831e-04 1.917482e-02 -1.335277e-02 2.336759e-02 -6.913123e-04 4.873754e-02 -3.393937e-02 5.939450e-02 < Total dipole moment: 36 -6.618780e-02 -5.901667e-02 -4.482670e-02 9.936411e-02 -1.682326e-01 -1.500055e-01 -1.139381e-01 2.525584e-01 < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Total dipole moment: 38 5.881133e-03 -6.625221e-02 1.225202e-02 6.763176e-02 1.494835e-02 -1.683964e-01 3.114154e-02 1.719028e-01 < Total dipole moment: 39 -2.142801e-02 -8.444119e-02 -1.429995e-01 1.674465e-01 -5.446459e-02 -2.146281e-01 -3.634686e-01 4.256067e-01 < Total dipole moment: 40 4.479250e-02 -1.307812e-02 3.765153e-02 5.995867e-02 1.138512e-01 -3.324126e-02 9.570065e-02 1.523998e-01 < Total dipole moment: 41 3.493678e-02 -3.023587e-02 4.312713e-02 6.320392e-02 8.880047e-02 -7.685192e-02 1.096182e-01 1.606484e-01 < Total dipole moment: 42 1.942162e-02 3.144419e-03 -1.527617e-02 2.490880e-02 4.936485e-02 7.992318e-03 -3.882817e-02 6.331187e-02 < Total dipole moment: 43 -6.191780e-02 -9.196502e-02 1.395442e-02 1.117412e-01 -1.573794e-01 -2.337518e-01 3.546861e-02 2.840180e-01 < Total dipole moment: 44 -1.237321e-01 -7.724019e-02 -5.360251e-02 1.553992e-01 -3.144957e-01 -1.963250e-01 -1.362440e-01 3.949854e-01 < Total dipole moment: 45 -4.762755e-02 -7.620625e-02 -2.889265e-02 9.439577e-02 -1.210572e-01 -1.936970e-01 -7.343780e-02 2.399302e-01 < Total dipole moment: 46 -8.040640e-02 -1.051360e-01 -1.514983e-01 2.011728e-01 -2.043727e-01 -2.672291e-01 -3.850702e-01 5.113303e-01 < Total dipole moment: 47 6.067273e-02 3.751550e-02 2.501653e-03 7.137822e-02 1.542147e-01 9.535492e-02 6.358568e-03 1.814254e-01 < Total dipole moment: 48 -7.243912e-02 -9.931801e-02 4.660390e-02 1.314664e-01 -1.841219e-01 -2.524413e-01 1.184553e-01 3.341544e-01 < Total dipole moment: 49 -4.995493e-02 -2.357383e-02 -2.310891e-02 5.987689e-02 -1.269728e-01 -5.991870e-02 -5.873700e-02 1.521919e-01 > Total dipole moment: 0 4.658765e-01 6.666631e-02 -1.316161e-01 4.886800e-01 1.184140e+00 1.694489e-01 -3.345348e-01 1.242101e+00 > Total dipole moment: 1 9.122660e-01 1.046077e-01 -3.101392e-01 9.692050e-01 2.318749e+00 2.658862e-01 -7.882954e-01 2.463474e+00 > Total dipole moment: 2 6.151257e-01 2.451664e-01 -3.187721e-01 7.349162e-01 1.563494e+00 6.231509e-01 -8.102381e-01 1.867971e+00 > Total dipole moment: 3 6.666331e-01 2.578674e-01 -1.890443e-01 7.393464e-01 1.694413e+00 6.554337e-01 -4.805028e-01 1.879231e+00 > Total dipole moment: 4 -1.639504e-01 2.141962e-02 -1.376151e-01 2.151196e-01 -4.167203e-01 5.444325e-02 -3.497828e-01 5.467796e-01 > Total dipole moment: 5 -4.769078e-02 -3.700964e-02 -1.140212e-01 1.290153e-01 -1.212179e-01 -9.406914e-02 -2.898130e-01 3.279243e-01 > Total dipole moment: 6 2.061967e-01 -5.065961e-02 -5.025569e-01 5.455702e-01 5.240997e-01 -1.287639e-01 -1.277372e+00 1.386701e+00 > Total dipole moment: 7 -8.790337e-02 2.154868e-02 -1.918096e-01 2.120902e-01 -2.234281e-01 5.477129e-02 -4.875314e-01 5.390797e-01 > Total dipole moment: 8 1.091536e+00 1.799264e-01 -2.261301e-01 1.129141e+00 2.774408e+00 4.573274e-01 -5.747654e-01 2.869990e+00 > Total dipole moment: 9 8.603297e-01 1.272489e-01 -1.378129e-01 8.805406e-01 2.186740e+00 3.234345e-01 -3.502856e-01 2.238111e+00 > Total dipole moment: 10 2.282650e-01 3.088000e-01 -3.275733e-01 5.047441e-01 5.801919e-01 7.848915e-01 -8.326084e-01 1.282932e+00 > Total dipole moment: 11 6.483932e-01 9.296610e-02 -2.891321e-01 7.159985e-01 1.648051e+00 2.362963e-01 -7.349006e-01 1.819887e+00 > Total dipole moment: 12 1.154030e-01 9.431518e-02 -3.361230e-02 1.527842e-01 2.933253e-01 2.397253e-01 -8.543396e-02 3.883387e-01 > Total dipole moment: 13 4.901441e-01 1.062989e-01 -3.555409e-01 6.147765e-01 1.245822e+00 2.701848e-01 -9.036951e-01 1.562606e+00 > Total dipole moment: 14 6.124882e-01 6.630605e-02 -3.848626e-01 7.264004e-01 1.556790e+00 1.685332e-01 -9.782234e-01 1.846326e+00 > Total dipole moment: 15 2.397386e-01 3.932559e-01 -2.313792e-01 5.154233e-01 6.093549e-01 9.995570e-01 -5.881074e-01 1.310075e+00 > Total dipole moment: 16 2.789567e-01 8.431664e-02 -3.631369e-01 4.656120e-01 7.090373e-01 2.143116e-01 -9.230022e-01 1.183468e+00 > Total dipole moment: 17 6.942950e-01 2.303659e-01 -2.645804e-01 7.778925e-01 1.764722e+00 5.855319e-01 -6.724965e-01 1.977206e+00 > Total dipole moment: 18 4.114073e-01 3.369432e-01 -2.902980e-01 6.058545e-01 1.045693e+00 8.564245e-01 -7.378640e-01 1.539929e+00 > Total dipole moment: 19 5.477475e-01 2.610009e-01 -2.671199e-01 6.629493e-01 1.392235e+00 6.633982e-01 -6.789513e-01 1.685049e+00 > Total dipole moment: 20 6.287585e-01 1.798093e-01 -2.721913e-01 7.083479e-01 1.598145e+00 4.570296e-01 -6.918414e-01 1.800441e+00 > Total dipole moment: 21 7.289452e-01 2.049269e-01 -2.719847e-01 8.045694e-01 1.852794e+00 5.208722e-01 -6.913163e-01 2.045012e+00 > Total dipole moment: 22 8.724554e-01 1.913661e-01 -2.355341e-01 9.237292e-01 2.217561e+00 4.864042e-01 -5.986682e-01 2.347886e+00 > Total dipole moment: 23 8.747094e-01 1.524792e-01 -2.725497e-01 9.287894e-01 2.223290e+00 3.875636e-01 -6.927523e-01 2.360748e+00 > Total dipole moment: 24 -5.928136e-01 -6.238415e-02 -4.146616e-02 5.975276e-01 -1.506782e+00 -1.585647e-01 -1.053965e-01 1.518764e+00 > Total dipole moment: 25 1.767148e-01 -2.635518e-02 2.811654e-01 3.331317e-01 4.491643e-01 -6.698820e-02 7.146514e-01 8.467364e-01 > Total dipole moment: 26 -2.382984e-01 -1.224162e-01 -5.083907e-01 5.746590e-01 -6.056942e-01 -3.111509e-01 -1.292201e+00 1.460638e+00 > Total dipole moment: 27 -4.170863e-01 3.504018e-01 -3.068741e-01 6.252312e-01 -1.060128e+00 8.906327e-01 -7.799962e-01 1.589180e+00 > Total dipole moment: 28 6.001873e-01 1.783758e-01 -2.570025e-01 6.768257e-01 1.525524e+00 4.533863e-01 -6.532352e-01 1.720320e+00 > Total dipole moment: 29 5.023379e-01 -7.411338e-02 -2.659349e-01 5.731993e-01 1.276816e+00 -1.883775e-01 -6.759391e-01 1.456928e+00 > Total dipole moment: 30 3.987476e-01 -1.086572e-02 -2.885828e-01 4.923390e-01 1.013515e+00 -2.761790e-02 -7.335044e-01 1.251401e+00 > Total dipole moment: 31 3.879034e-01 4.423048e-01 -2.187601e-02 5.887115e-01 9.859524e-01 1.124227e+00 -5.560327e-02 1.496356e+00 > Total dipole moment: 32 7.895519e-01 4.152781e-03 -2.676750e-01 8.337022e-01 2.006841e+00 1.055532e-02 -6.803621e-01 2.119060e+00 > Total dipole moment: 33 1.553921e+00 2.284874e-01 6.143486e-02 1.571830e+00 3.949673e+00 5.807572e-01 1.561519e-01 3.995194e+00 > Total dipole moment: 34 1.318558e+00 5.306798e-02 2.491004e-02 1.319861e+00 3.351442e+00 1.348854e-01 6.331501e-02 3.354753e+00 > Total dipole moment: 35 1.644254e+00 5.090349e-02 3.272338e-02 1.645367e+00 4.179278e+00 1.293838e-01 8.317455e-02 4.182108e+00 > Total dipole moment: 36 1.554482e+00 -6.162063e-02 4.923028e-02 1.556481e+00 3.951099e+00 -1.566240e-01 1.251309e-01 3.956181e+00 > Total dipole moment: 37 5.091719e-01 -2.220174e-01 3.035959e-01 6.330231e-01 1.294186e+00 -5.643122e-01 7.716638e-01 1.608985e+00 > Total dipole moment: 38 8.343980e-01 -2.810638e-01 -2.275786e-01 9.094003e-01 2.120829e+00 -7.143931e-01 -5.784473e-01 2.311466e+00 > Total dipole moment: 39 7.485063e-01 2.243208e-01 1.407273e-02 7.815238e-01 1.902514e+00 5.701668e-01 3.576931e-02 1.986436e+00 > Total dipole moment: 40 1.877090e+00 3.695629e-02 7.216870e-02 1.878841e+00 4.771089e+00 9.393354e-02 1.834346e-01 4.775538e+00 > Total dipole moment: 41 1.634547e+00 -1.371307e-01 3.558329e-02 1.640675e+00 4.154604e+00 -3.485515e-01 9.044371e-02 4.170181e+00 > Total dipole moment: 42 1.970795e+00 -1.476396e-01 5.179713e-02 1.976996e+00 5.009263e+00 -3.752625e-01 1.316552e-01 5.025024e+00 > Total dipole moment: 43 1.467410e-01 -1.504179e-02 -9.929731e-03 1.478437e-01 3.729784e-01 -3.823243e-02 -2.523886e-02 3.757814e-01 > Total dipole moment: 44 -8.868821e-01 -1.821221e-01 2.381510e-01 9.361860e-01 -2.254230e+00 -4.629083e-01 6.053195e-01 2.379548e+00 > Total dipole moment: 45 -5.685908e-01 -2.398876e-01 -2.860796e-01 6.802081e-01 -1.445214e+00 -6.097336e-01 -7.271419e-01 1.728917e+00 > Total dipole moment: 46 -2.178198e-02 1.800511e-01 -1.241185e-02 1.817881e-01 -5.536427e-02 4.576443e-01 -3.154778e-02 4.620593e-01 > Total dipole moment: 47 -1.273649e-01 1.877614e-01 -2.505805e-02 2.282632e-01 -3.237294e-01 4.772421e-01 -6.369123e-02 5.801873e-01 > Total dipole moment: 48 2.717376e-01 -9.196788e-02 -2.063809e-02 2.876201e-01 6.906882e-01 -2.337591e-01 -5.245679e-02 7.310576e-01 > Total dipole moment: 49 5.980086e-01 -1.021102e-01 -8.438505e-03 6.067223e-01 1.519987e+00 -2.595382e-01 -2.144854e-02 1.542135e+00 < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916227e-03 -2.223093e-02 -7.814111e-03 2.556572e-02 2.520454e-02 -5.650539e-02 -1.986149e-02 6.498159e-02 < Electronic dipole moment: 2 -4.621008e-03 -7.343308e-02 6.675544e-02 9.934817e-02 -1.174543e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504950e-02 -4.922166e-02 3.950661e-02 6.790451e-02 -6.366950e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581606e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103537e-03 3.361990e-01 < Electronic dipole moment: 5 1.173604e-02 -1.717566e-02 -1.547744e-02 2.592854e-02 2.983003e-02 -4.365618e-02 -3.933974e-02 6.590378e-02 < Electronic dipole moment: 6 8.833202e-02 -5.743260e-03 1.364952e-02 8.956473e-02 2.245177e-01 -1.459791e-02 3.469362e-02 2.276509e-01 < Electronic dipole moment: 7 1.811770e-02 -2.008172e-02 9.011157e-04 2.706175e-02 4.605060e-02 -5.104265e-02 2.290408e-03 6.878412e-02 < Electronic dipole moment: 8 4.753612e-04 -3.222584e-02 2.437394e-02 4.040816e-02 1.208248e-03 -8.190992e-02 6.195239e-02 1.027073e-01 < Electronic dipole moment: 9 -1.294915e-02 -5.774196e-02 4.553973e-02 7.467049e-02 -3.291347e-02 -1.467655e-01 1.157505e-01 1.897935e-01 < Electronic dipole moment: 10 3.573982e-02 1.690605e-02 -8.612430e-03 4.046385e-02 9.084158e-02 4.297089e-02 -2.189062e-02 1.028489e-01 < Electronic dipole moment: 11 -1.137211e-02 -4.291399e-02 1.410479e-02 4.658198e-02 -2.890503e-02 -1.090765e-01 3.585080e-02 1.183996e-01 < Electronic dipole moment: 12 2.910594e-02 -1.788603e-02 -1.184647e-02 3.615806e-02 7.397995e-02 -4.546177e-02 -3.011073e-02 9.190463e-02 < Electronic dipole moment: 13 1.533134e-02 -2.290869e-02 1.144884e-02 2.984851e-02 3.896837e-02 -5.822809e-02 2.910004e-02 7.586737e-02 < Electronic dipole moment: 14 1.022578e-01 5.500487e-02 -2.180655e-02 1.181428e-01 2.599134e-01 1.398085e-01 -5.542673e-02 3.002891e-01 < Electronic dipole moment: 15 3.683962e-02 -2.162049e-03 -6.162425e-05 3.690306e-02 9.363698e-02 -5.495382e-03 -1.566333e-04 9.379823e-02 < Electronic dipole moment: 16 -3.928626e-02 -4.818835e-02 6.719188e-03 6.253539e-02 -9.985574e-02 -1.224826e-01 1.707848e-02 1.589491e-01 < Electronic dipole moment: 17 1.819263e-03 -4.293386e-02 1.385217e-02 4.514985e-02 4.624106e-03 -1.091270e-01 3.520871e-02 1.147595e-01 < Electronic dipole moment: 18 -2.105970e-02 -6.904560e-02 -1.158923e-01 1.365351e-01 -5.352843e-02 -1.754964e-01 -2.945690e-01 3.470377e-01 < Electronic dipole moment: 19 1.023787e-01 6.595171e-02 1.723579e-02 1.229963e-01 2.602206e-01 1.676326e-01 4.380901e-02 3.126255e-01 < Electronic dipole moment: 20 -2.343128e-03 -5.373169e-02 4.406592e-02 6.952978e-02 -5.955638e-03 -1.365724e-01 1.120044e-01 1.767271e-01 < Electronic dipole moment: 21 3.696616e-02 2.902100e-02 -3.776113e-03 4.714843e-02 9.395864e-02 7.376404e-02 -9.597924e-03 1.198394e-01 < Electronic dipole moment: 22 -7.724928e-02 -7.921605e-02 4.865554e-02 1.208718e-01 -1.963481e-01 -2.013472e-01 1.236701e-01 3.072256e-01 < Electronic dipole moment: 23 1.608656e-03 -4.021357e-02 3.405246e-02 5.271896e-02 4.088797e-03 -1.022127e-01 8.655274e-02 1.339983e-01 < Electronic dipole moment: 24 -1.084374e-01 -5.778791e-02 -3.247176e-02 1.270926e-01 -2.756204e-01 -1.468822e-01 -8.253499e-02 3.230372e-01 < Electronic dipole moment: 25 -3.259274e-02 -3.539867e-02 -9.111057e-03 4.897309e-02 -8.284251e-02 -8.997446e-02 -2.315800e-02 1.244772e-01 < Electronic dipole moment: 26 -4.488097e-02 -3.049271e-02 -3.171992e-02 6.285110e-02 -1.140761e-01 -7.750475e-02 -8.062400e-02 1.597516e-01 < Electronic dipole moment: 27 2.031541e-02 -1.473998e-02 -8.293592e-03 2.643419e-02 5.163662e-02 -3.746531e-02 -2.108021e-02 6.718903e-02 < Electronic dipole moment: 28 -6.798725e-02 -7.138197e-02 -1.061019e-01 1.448284e-01 -1.728064e-01 -1.814349e-01 -2.696843e-01 3.681172e-01 < Electronic dipole moment: 29 3.688088e-02 2.283137e-02 -2.098164e-02 4.818402e-02 9.374186e-02 5.803158e-02 -5.333001e-02 1.224716e-01 < Electronic dipole moment: 30 1.594977e-02 -1.233161e-02 -6.489744e-02 6.795691e-02 4.054029e-02 -3.134383e-02 -1.649529e-01 1.727293e-01 < Electronic dipole moment: 31 -5.495027e-02 -6.485448e-02 6.491967e-02 1.069589e-01 -1.396697e-01 -1.648437e-01 1.650094e-01 2.718624e-01 < Electronic dipole moment: 32 7.533601e-02 4.940378e-02 1.318525e-02 9.104998e-02 1.914851e-01 1.255719e-01 3.351357e-02 2.314260e-01 < Electronic dipole moment: 33 -4.025214e-04 -2.717429e-02 4.327811e-02 5.110380e-02 -1.023108e-03 -6.907018e-02 1.100020e-01 1.298929e-01 < Electronic dipole moment: 34 -7.070918e-02 -2.679509e-02 9.794954e-03 7.624766e-02 -1.797248e-01 -6.810634e-02 2.489629e-02 1.938023e-01 < Electronic dipole moment: 35 2.741493e-02 3.051040e-02 7.916263e-04 4.102548e-02 6.968181e-02 7.754973e-02 2.012114e-03 1.042764e-01 < Electronic dipole moment: 36 -3.850089e-02 -4.768109e-02 -3.068230e-02 6.853618e-02 -9.785952e-02 -1.211933e-01 -7.798663e-02 1.742016e-01 < Electronic dipole moment: 37 3.491785e-02 -4.797501e-02 -4.796770e-03 5.953038e-02 8.875233e-02 -1.219403e-01 -1.219218e-02 1.513112e-01 < Electronic dipole moment: 38 3.356805e-02 -5.491663e-02 2.639642e-02 6.956595e-02 8.532148e-02 -1.395842e-01 6.709303e-02 1.768190e-01 < Electronic dipole moment: 39 6.258900e-03 -7.310561e-02 -1.288551e-01 1.482810e-01 1.590854e-02 -1.858160e-01 -3.275172e-01 3.768927e-01 < Electronic dipole moment: 40 7.247941e-02 -1.742533e-03 5.179593e-02 8.910174e-02 1.842243e-01 -4.429078e-03 1.316521e-01 2.264741e-01 < Electronic dipole moment: 41 6.262370e-02 -1.890028e-02 5.727153e-02 8.694237e-02 1.591736e-01 -4.803973e-02 1.455697e-01 2.209855e-01 < Electronic dipole moment: 42 4.710854e-02 1.448000e-02 -1.131772e-03 4.929671e-02 1.197380e-01 3.680450e-02 -2.876678e-03 1.252998e-01 < Electronic dipole moment: 43 -3.423089e-02 -8.062944e-02 2.809882e-02 9.199133e-02 -8.700627e-02 -2.049396e-01 7.142010e-02 2.338187e-01 < Electronic dipole moment: 44 -9.604520e-02 -6.590460e-02 -3.945811e-02 1.229839e-01 -2.441226e-01 -1.675128e-01 -1.002925e-01 3.125939e-01 < Electronic dipole moment: 45 -1.994064e-02 -6.487066e-02 -1.474825e-02 6.945029e-02 -5.068406e-02 -1.648848e-01 -3.748631e-02 1.765251e-01 < Electronic dipole moment: 46 -5.271949e-02 -9.380040e-02 -1.373539e-01 1.744819e-01 -1.339996e-01 -2.384169e-01 -3.491187e-01 4.434889e-01 < Electronic dipole moment: 47 8.835964e-02 4.885109e-02 1.664605e-02 1.023276e-01 2.245878e-01 1.241671e-01 4.231006e-02 2.600910e-01 < Electronic dipole moment: 48 -4.475220e-02 -8.798243e-02 6.074831e-02 1.159052e-01 -1.137488e-01 -2.236291e-01 1.544068e-01 2.946018e-01 < Electronic dipole moment: 49 -2.226801e-02 -1.223824e-02 -8.964510e-03 2.694441e-02 -5.659966e-02 -3.110652e-02 -2.278552e-02 6.848588e-02 > Electronic dipole moment: 0 4.935634e-01 7.800190e-02 -1.174717e-01 5.133116e-01 1.254513e+00 1.982611e-01 -2.985833e-01 1.304708e+00 > Electronic dipole moment: 1 9.399529e-01 1.159432e-01 -2.959948e-01 9.922536e-01 2.389122e+00 2.946984e-01 -7.523439e-01 2.522058e+00 > Electronic dipole moment: 2 6.428126e-01 2.565020e-01 -3.046277e-01 7.561741e-01 1.633867e+00 6.519631e-01 -7.742866e-01 1.922003e+00 > Electronic dipole moment: 3 6.943201e-01 2.692030e-01 -1.748999e-01 7.649448e-01 1.764786e+00 6.842459e-01 -4.445513e-01 1.944296e+00 > Electronic dipole moment: 4 -1.362635e-01 3.275520e-02 -1.234707e-01 1.867770e-01 -3.463472e-01 8.325544e-02 -3.138313e-01 4.747399e-01 > Electronic dipole moment: 5 -2.000387e-02 -2.567406e-02 -9.987678e-02 1.050461e-01 -5.084477e-02 -6.525696e-02 -2.538615e-01 2.670006e-01 > Electronic dipole moment: 6 2.338836e-01 -3.932402e-02 -4.884125e-01 5.429500e-01 5.944729e-01 -9.995172e-02 -1.241421e+00 1.380041e+00 > Electronic dipole moment: 7 -6.021645e-02 3.288426e-02 -1.776652e-01 1.904529e-01 -1.530550e-01 8.358348e-02 -4.515799e-01 4.840831e-01 > Electronic dipole moment: 8 1.119223e+00 1.912620e-01 -2.119857e-01 1.155066e+00 2.844781e+00 4.861396e-01 -5.388139e-01 2.935887e+00 > Electronic dipole moment: 9 8.880166e-01 1.385845e-01 -1.236685e-01 9.072337e-01 2.257113e+00 3.522467e-01 -3.143341e-01 2.305959e+00 > Electronic dipole moment: 10 2.559519e-01 3.201356e-01 -3.134289e-01 5.159805e-01 6.505651e-01 8.137037e-01 -7.966569e-01 1.311492e+00 > Electronic dipole moment: 11 6.760801e-01 1.043017e-01 -2.749877e-01 7.372797e-01 1.718425e+00 2.651085e-01 -6.989492e-01 1.873978e+00 > Electronic dipole moment: 12 1.430899e-01 1.056508e-01 -1.946790e-02 1.789296e-01 3.636984e-01 2.685375e-01 -4.948247e-02 4.547939e-01 > Electronic dipole moment: 13 5.178311e-01 1.176345e-01 -3.413965e-01 6.312990e-01 1.316196e+00 2.989970e-01 -8.677436e-01 1.604602e+00 > Electronic dipole moment: 14 6.401752e-01 7.764164e-02 -3.707182e-01 7.438309e-01 1.627163e+00 1.973454e-01 -9.422719e-01 1.890630e+00 > Electronic dipole moment: 15 2.674255e-01 4.045915e-01 -2.172348e-01 5.314147e-01 6.797280e-01 1.028369e+00 -5.521559e-01 1.350722e+00 > Electronic dipole moment: 16 3.066436e-01 9.565222e-02 -3.489925e-01 4.743157e-01 7.794104e-01 2.431237e-01 -8.870507e-01 1.205591e+00 > Electronic dipole moment: 17 7.219819e-01 2.417015e-01 -2.504360e-01 8.014959e-01 1.835095e+00 6.143440e-01 -6.365450e-01 2.037200e+00 > Electronic dipole moment: 18 4.390942e-01 3.482788e-01 -2.761536e-01 6.247901e-01 1.116066e+00 8.852367e-01 -7.019125e-01 1.588058e+00 > Electronic dipole moment: 19 5.754344e-01 2.723365e-01 -2.529755e-01 6.850463e-01 1.462609e+00 6.922104e-01 -6.429998e-01 1.741214e+00 > Electronic dipole moment: 20 6.564454e-01 1.911448e-01 -2.580469e-01 7.307839e-01 1.668518e+00 4.858418e-01 -6.558899e-01 1.857468e+00 > Electronic dipole moment: 21 7.566321e-01 2.162624e-01 -2.578403e-01 8.280962e-01 1.923167e+00 5.496844e-01 -6.553648e-01 2.104811e+00 > Electronic dipole moment: 22 9.001423e-01 2.027017e-01 -2.213897e-01 9.488717e-01 2.287934e+00 5.152164e-01 -5.627167e-01 2.411792e+00 > Electronic dipole moment: 23 9.023963e-01 1.638148e-01 -2.584053e-01 9.528524e-01 2.293663e+00 4.163758e-01 -6.568008e-01 2.421910e+00 > Electronic dipole moment: 24 -5.651267e-01 -5.104857e-02 -2.732176e-02 5.680850e-01 -1.436409e+00 -1.297525e-01 -6.944500e-02 1.443928e+00 > Electronic dipole moment: 25 2.044017e-01 -1.501960e-02 2.953098e-01 3.594629e-01 5.195374e-01 -3.817602e-02 7.506029e-01 9.136636e-01 > Electronic dipole moment: 26 -2.106115e-01 -1.110806e-01 -4.942463e-01 5.486123e-01 -5.353211e-01 -2.823387e-01 -1.256249e+00 1.394434e+00 > Electronic dipole moment: 27 -3.893994e-01 3.617374e-01 -2.927297e-01 6.067755e-01 -9.897547e-01 9.194449e-01 -7.440447e-01 1.542270e+00 > Electronic dipole moment: 28 6.278742e-01 1.897114e-01 -2.428581e-01 6.994258e-01 1.595897e+00 4.821984e-01 -6.172837e-01 1.777763e+00 > Electronic dipole moment: 29 5.300248e-01 -6.277780e-02 -2.517905e-01 5.901405e-01 1.347189e+00 -1.595653e-01 -6.399876e-01 1.499988e+00 > Electronic dipole moment: 30 4.264345e-01 4.698674e-04 -2.744384e-01 5.071124e-01 1.083889e+00 1.194284e-03 -6.975529e-01 1.288952e+00 > Electronic dipole moment: 31 4.155904e-01 4.536404e-01 -7.731605e-03 6.152762e-01 1.056326e+00 1.153039e+00 -1.965178e-02 1.563876e+00 > Electronic dipole moment: 32 8.172389e-01 1.548837e-02 -2.535306e-01 8.558020e-01 2.077214e+00 3.936751e-02 -6.444107e-01 2.175232e+00 > Electronic dipole moment: 33 1.581607e+00 2.398230e-01 7.557926e-02 1.601471e+00 4.020046e+00 6.095694e-01 1.921034e-01 4.070534e+00 > Electronic dipole moment: 34 1.346245e+00 6.440357e-02 3.905444e-02 1.348351e+00 3.421815e+00 1.636976e-01 9.926650e-02 3.427166e+00 > Electronic dipole moment: 35 1.671941e+00 6.223907e-02 4.686778e-02 1.673756e+00 4.249651e+00 1.581960e-01 1.191260e-01 4.254263e+00 > Electronic dipole moment: 36 1.582168e+00 -5.028504e-02 6.337468e-02 1.584235e+00 4.021472e+00 -1.278119e-01 1.610824e-01 4.026726e+00 > Electronic dipole moment: 37 5.368589e-01 -2.106819e-01 3.177403e-01 6.584551e-01 1.364559e+00 -5.355000e-01 8.076153e-01 1.673626e+00 > Electronic dipole moment: 38 8.620849e-01 -2.697282e-01 -2.134342e-01 9.281691e-01 2.191202e+00 -6.855809e-01 -5.424958e-01 2.359171e+00 > Electronic dipole moment: 39 7.761932e-01 2.356564e-01 2.821713e-02 8.116686e-01 1.972887e+00 5.989790e-01 7.172080e-02 2.063056e+00 > Electronic dipole moment: 40 1.904777e+00 4.829187e-02 8.631310e-02 1.907343e+00 4.841462e+00 1.227457e-01 2.193861e-01 4.847984e+00 > Electronic dipole moment: 41 1.662234e+00 -1.257951e-01 4.972769e-02 1.667728e+00 4.224978e+00 -3.197393e-01 1.263952e-01 4.238944e+00 > Electronic dipole moment: 42 1.998482e+00 -1.363040e-01 6.594153e-02 2.004210e+00 5.079636e+00 -3.464503e-01 1.676067e-01 5.094195e+00 > Electronic dipole moment: 43 1.744279e-01 -3.706210e-03 4.214670e-03 1.745182e-01 4.433516e-01 -9.420249e-03 1.071263e-02 4.435810e-01 > Electronic dipole moment: 44 -8.591952e-01 -1.707865e-01 2.522954e-01 9.116125e-01 -2.183857e+00 -4.340961e-01 6.412709e-01 2.317088e+00 > Electronic dipole moment: 45 -5.409039e-01 -2.285520e-01 -2.719352e-01 6.471181e-01 -1.374841e+00 -5.809215e-01 -6.911904e-01 1.644810e+00 > Electronic dipole moment: 46 5.904936e-03 1.913867e-01 1.732553e-03 1.914856e-01 1.500885e-02 4.864565e-01 4.403712e-03 4.867079e-01 > Electronic dipole moment: 47 -9.967802e-02 1.990970e-01 -1.091365e-02 2.229225e-01 -2.533563e-01 5.060543e-01 -2.773974e-02 5.666126e-01 > Electronic dipole moment: 48 2.994245e-01 -8.063230e-02 -6.493684e-03 3.101592e-01 7.610613e-01 -2.049469e-01 -1.650530e-02 7.883463e-01 > Electronic dipole moment: 49 6.256955e-01 -9.077459e-02 5.705896e-03 6.322717e-01 1.590360e+00 -2.307260e-01 1.450295e-02 1.607075e+00 < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 7.721137e-02 1.176167e-01 1.418935e+00 1.425893e+00 1.962518e-01 2.989520e-01 3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114098e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915250e-01 3.244078e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497044e-02 2.198209e-01 1.478815e-01 2.814419e-01 2.413908e-01 5.587291e-01 3.758773e-01 7.153541e-01 < Transition dipole moment: 0 -> 5 1.048967e-03 6.578462e-02 -9.108403e-02 1.123611e-01 2.666208e-03 1.672078e-01 -2.315126e-01 2.855935e-01 < Transition dipole moment: 0 -> 6 4.900584e-02 1.430289e-02 -9.649647e-01 9.663141e-01 1.245604e-01 3.635432e-02 -2.452696e+00 2.456126e+00 < Transition dipole moment: 0 -> 7 2.441912e-01 -3.814962e-01 -6.113088e-01 7.608332e-01 6.206723e-01 -9.696668e-01 -1.553792e+00 1.933846e+00 < Transition dipole moment: 0 -> 8 9.532879e-01 -1.047424e+00 1.506164e-01 1.424269e+00 2.423017e+00 -2.662288e+00 3.828287e-01 3.620130e+00 < Transition dipole moment: 0 -> 9 1.426150e+00 3.311734e-01 -4.748450e-02 1.464866e+00 3.624912e+00 8.417589e-01 -1.206936e-01 3.723320e+00 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 11 -5.413737e-02 4.936624e-01 -4.934529e-02 4.990675e-01 -1.376035e-01 1.254765e+00 -1.254233e-01 1.268503e+00 < Transition dipole moment: 0 -> 12 1.534599e-02 -1.256306e-01 -1.739146e-02 1.277537e-01 3.900564e-02 -3.193211e-01 -4.420468e-02 3.247175e-01 < Transition dipole moment: 0 -> 13 -2.091193e-02 4.809075e-02 2.433686e-01 2.489544e-01 -5.315283e-02 1.222345e-01 6.185814e-01 6.327792e-01 < Transition dipole moment: 0 -> 14 4.077377e-03 3.049688e-02 -9.848838e-03 3.230610e-02 1.036366e-02 7.751536e-02 -2.503325e-02 8.211394e-02 < Transition dipole moment: 0 -> 15 -3.342084e-03 9.167687e-03 1.721328e-02 1.978669e-02 -8.494732e-03 2.330194e-02 4.375181e-02 5.029276e-02 < Transition dipole moment: 0 -> 16 -2.231654e-02 -1.476447e-02 -3.087363e-01 3.098937e-01 -5.672300e-02 -3.752755e-02 -7.847296e-01 7.876715e-01 < Transition dipole moment: 0 -> 17 -6.796796e-02 -3.470947e-01 3.087141e-02 3.550315e-01 -1.727574e-01 -8.822268e-01 7.846730e-02 9.024003e-01 < Transition dipole moment: 0 -> 18 -9.527331e-03 -5.010759e-02 -1.463096e-02 5.306228e-02 -2.421606e-02 -1.273608e-01 -3.718819e-02 1.348709e-01 < Transition dipole moment: 0 -> 19 2.319116e-03 5.685853e-03 -7.751830e-03 9.889291e-03 5.894605e-03 1.445200e-02 -1.970319e-02 2.513608e-02 < Transition dipole moment: 0 -> 20 1.050196e-01 -8.637560e-02 -2.220293e-02 1.377782e-01 2.669331e-01 -2.195449e-01 -5.643423e-02 3.501972e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Transition dipole moment: 0 -> 22 -6.758914e-03 -1.087058e-03 -5.921263e-03 9.051296e-03 -1.717945e-02 -2.763026e-03 -1.505035e-02 2.300611e-02 < Transition dipole moment: 0 -> 23 -1.144387e-02 8.444055e-04 -1.294501e-03 1.154777e-02 -2.908743e-02 2.146265e-03 -3.290294e-03 2.935151e-02 < Transition dipole moment: 0 -> 24 -2.579466e-03 -3.252884e-04 1.185384e-02 1.213561e-02 -6.556349e-03 -8.268008e-04 3.012946e-02 3.084564e-02 < Transition dipole moment: 0 -> 25 -1.906876e-03 1.860542e-02 -2.413331e-02 3.053219e-02 -4.846796e-03 4.729026e-02 -6.134078e-02 7.760510e-02 < Transition dipole moment: 0 -> 26 -2.008223e-03 -3.532982e-04 1.224161e-02 1.241027e-02 -5.104395e-03 -8.979946e-04 3.111507e-02 3.154376e-02 < Transition dipole moment: 0 -> 27 2.831454e-03 1.888208e-02 -6.954067e-03 2.032017e-02 7.196840e-03 4.799347e-02 -1.767548e-02 5.164872e-02 < Transition dipole moment: 0 -> 28 2.006195e-01 -3.607624e-01 -9.243699e-02 4.230157e-01 5.099239e-01 -9.169667e-01 -2.349514e-01 1.075199e+00 < Transition dipole moment: 0 -> 29 2.019568e-02 -3.102171e-02 2.147913e-01 2.179576e-01 5.133232e-02 -7.884935e-02 5.459450e-01 5.539929e-01 < Transition dipole moment: 0 -> 30 -1.127456e-02 8.527577e-03 -7.078891e-01 7.080302e-01 -2.865707e-02 2.167494e-02 -1.799275e+00 1.799634e+00 < Transition dipole moment: 0 -> 31 -1.622658e-02 3.647969e-03 4.744388e-02 5.027456e-02 -4.124386e-02 9.272214e-03 1.205903e-01 1.277852e-01 < Transition dipole moment: 0 -> 32 -1.149223e-01 -3.516000e-01 -2.390948e-02 3.706769e-01 -2.921035e-01 -8.936781e-01 -6.077185e-02 9.421668e-01 < Transition dipole moment: 0 -> 33 -2.618737e-02 -6.943043e-02 4.301489e-02 8.577088e-02 -6.656167e-02 -1.764746e-01 1.093330e-01 2.180079e-01 < Transition dipole moment: 0 -> 34 7.660644e-04 -5.907424e-02 5.238046e-01 5.271258e-01 1.947142e-03 -1.501518e-01 1.331379e+00 1.339820e+00 < Transition dipole moment: 0 -> 35 3.886744e-02 7.294380e-01 2.198721e-02 7.308036e-01 9.879119e-02 1.854047e+00 5.588594e-02 1.857518e+00 < Transition dipole moment: 0 -> 36 6.171649e-03 -9.242576e-04 -1.956629e-03 6.540023e-03 1.568677e-02 -2.349229e-03 -4.973256e-03 1.662308e-02 < Transition dipole moment: 0 -> 37 8.289888e-03 1.557043e-03 -5.805620e-04 8.454802e-03 2.107080e-02 3.957611e-03 -1.475642e-03 2.148997e-02 < Transition dipole moment: 0 -> 38 -1.195852e-02 6.252219e-03 3.445357e-03 1.392720e-02 -3.039554e-02 1.589156e-02 8.757226e-03 3.539943e-02 < Transition dipole moment: 0 -> 39 -2.027176e-02 5.546224e-03 9.947303e-02 1.016690e-01 -5.152568e-02 1.409710e-02 2.528353e-01 2.584169e-01 < Transition dipole moment: 0 -> 40 -8.150317e-02 8.243138e-02 -5.051205e-03 1.160311e-01 -2.071604e-01 2.095197e-01 -1.283888e-02 2.949217e-01 < Transition dipole moment: 0 -> 41 -1.725424e-02 -2.687071e-02 -4.774481e-03 3.228838e-02 -4.385591e-02 -6.829855e-02 -1.213552e-02 8.206889e-02 < Transition dipole moment: 0 -> 42 8.340545e-01 -1.082609e-02 -7.355974e-04 8.341251e-01 2.119956e+00 -2.751718e-02 -1.869703e-03 2.120135e+00 < Transition dipole moment: 0 -> 43 7.419910e-01 -4.785632e-03 2.920739e-03 7.420122e-01 1.885953e+00 -1.216387e-02 7.423780e-03 1.886007e+00 < Transition dipole moment: 0 -> 44 -2.536728e-02 1.092977e-03 4.688422e-02 5.331814e-02 -6.447721e-02 2.778071e-03 1.191678e-01 1.355212e-01 < Transition dipole moment: 0 -> 45 -9.280534e-02 5.450481e-02 -4.157474e-03 1.077074e-01 -2.358877e-01 1.385374e-01 -1.056725e-02 2.737650e-01 < Transition dipole moment: 0 -> 46 9.920355e-03 -8.279666e-04 -2.568946e-03 1.028098e-02 2.521503e-02 -2.104482e-03 -6.529610e-03 2.613164e-02 < Transition dipole moment: 0 -> 47 4.894090e-02 5.841292e-04 -9.463395e-04 4.895353e-02 1.243954e-01 1.484709e-03 -2.405355e-03 1.244275e-01 < Transition dipole moment: 0 -> 48 7.958037e-01 -1.826545e-03 2.798764e-03 7.958108e-01 2.022732e+00 -4.642616e-03 7.113750e-03 2.022750e+00 < Transition dipole moment: 0 -> 49 -5.626166e-03 6.753032e-03 2.285646e-03 9.081925e-03 -1.430029e-02 1.716450e-02 5.809533e-03 2.308396e-02 > Transition dipole moment: 0 -> 1 1.859970e+00 -2.697708e-02 1.638666e-02 1.860238e+00 4.727573e+00 -6.856890e-02 4.165075e-02 4.728254e+00 > Transition dipole moment: 0 -> 2 3.079298e-02 -3.123149e-02 -4.124745e-01 4.147998e-01 7.826795e-02 -7.938255e-02 -1.048406e+00 1.054316e+00 > Transition dipole moment: 0 -> 3 -8.528490e-02 4.437175e-01 -4.744369e-02 4.543233e-01 -2.167726e-01 1.127818e+00 -1.205899e-01 1.154775e+00 > Transition dipole moment: 0 -> 4 1.227233e-01 -1.686760e-01 2.199584e-01 3.031407e-01 3.119316e-01 -4.287316e-01 5.590786e-01 7.705070e-01 > Transition dipole moment: 0 -> 5 5.645057e-01 3.965537e-02 -1.645343e-01 5.893308e-01 1.434831e+00 1.007939e-01 -4.182045e-01 1.497930e+00 > Transition dipole moment: 0 -> 6 -1.892822e-02 -4.858852e-02 -4.292595e-01 4.324152e-01 -4.811076e-02 -1.234997e-01 -1.091069e+00 1.099090e+00 > Transition dipole moment: 0 -> 7 -2.774877e-01 -5.068970e-01 8.515991e-01 1.029157e+00 -7.053037e-01 -1.288404e+00 2.164549e+00 2.615858e+00 > Transition dipole moment: 0 -> 8 1.134931e-01 -6.042609e-02 -7.878019e-02 1.507923e-01 2.884708e-01 -1.535878e-01 -2.002393e-01 3.832759e-01 > Transition dipole moment: 0 -> 9 1.946394e-03 5.767366e-02 -3.385472e-02 6.690428e-02 4.947242e-03 1.465919e-01 -8.605013e-02 1.700537e-01 > Transition dipole moment: 0 -> 10 5.053232e-02 -1.333690e-01 -1.713240e-01 2.229187e-01 1.284404e-01 -3.389904e-01 -4.354623e-01 5.666029e-01 > Transition dipole moment: 0 -> 11 3.263127e-01 2.638449e-01 3.919859e-01 5.742361e-01 8.294044e-01 6.706269e-01 9.963291e-01 1.459563e+00 > Transition dipole moment: 0 -> 12 8.831506e-02 6.322611e-01 3.552511e-01 7.305868e-01 2.244745e-01 1.607048e+00 9.029585e-01 1.856967e+00 > Transition dipole moment: 0 -> 13 3.601572e-01 -1.098311e-01 2.822069e-01 4.705495e-01 9.154285e-01 -2.791630e-01 7.172985e-01 1.196018e+00 > Transition dipole moment: 0 -> 14 2.307719e-01 -2.661382e-01 3.064437e-01 4.668971e-01 5.865637e-01 -6.764559e-01 7.789024e-01 1.186734e+00 > Transition dipole moment: 0 -> 15 1.019684e-01 -2.721986e-01 -4.645658e-02 2.943601e-01 2.591778e-01 -6.918601e-01 -1.180809e-01 7.481889e-01 > Transition dipole moment: 0 -> 16 3.005378e-01 2.251504e-01 -3.658839e-01 5.242964e-01 7.638912e-01 5.722754e-01 -9.299844e-01 1.332629e+00 > Transition dipole moment: 0 -> 17 -3.793972e-02 -9.204258e-02 -1.194085e+00 1.198228e+00 -9.643316e-02 -2.339490e-01 -3.035063e+00 3.045593e+00 > Transition dipole moment: 0 -> 18 -2.122516e-01 -5.447916e-01 -2.081193e-01 6.206144e-01 -5.394898e-01 -1.384722e+00 -5.289866e-01 1.577445e+00 > Transition dipole moment: 0 -> 19 -9.107836e-02 1.318365e+00 -9.230143e-02 1.324726e+00 -2.314982e-01 3.350949e+00 -2.346069e-01 3.367119e+00 > Transition dipole moment: 0 -> 20 -1.179568e-01 1.709360e-01 3.519763e-01 4.086811e-01 -2.998164e-01 4.344761e-01 8.946347e-01 1.038764e+00 > Transition dipole moment: 0 -> 21 1.208581e-01 -3.066203e-01 -3.305472e-01 4.667807e-01 3.071906e-01 -7.793513e-01 -8.401674e-01 1.186438e+00 > Transition dipole moment: 0 -> 22 7.025374e-03 -1.885577e-01 7.996724e-02 2.049344e-01 1.785672e-02 -4.792660e-01 2.032565e-01 5.208915e-01 > Transition dipole moment: 0 -> 23 -1.749912e-02 3.061661e-03 -1.795276e-01 1.804044e-01 -4.447834e-02 7.781968e-03 -4.563136e-01 4.585423e-01 > Transition dipole moment: 0 -> 24 3.594774e-02 -1.327047e-01 3.119433e-01 3.408979e-01 9.137007e-02 -3.373018e-01 7.928809e-01 8.664763e-01 > Transition dipole moment: 0 -> 25 9.873919e-02 1.981676e-01 1.296778e-01 2.565856e-01 2.509700e-01 5.036919e-01 3.296083e-01 6.521757e-01 > Transition dipole moment: 0 -> 26 -3.851494e-03 3.314726e-02 5.483206e-02 6.418823e-02 -9.789524e-03 8.425194e-02 1.393692e-01 1.631503e-01 > Transition dipole moment: 0 -> 27 -4.743754e-02 -6.495898e-02 1.494130e-01 1.696886e-01 -1.205742e-01 -1.651093e-01 3.797700e-01 4.313055e-01 > Transition dipole moment: 0 -> 28 2.969430e-02 -2.273256e-01 -5.758903e-03 2.293292e-01 7.547540e-02 -5.778043e-01 -1.463767e-02 5.828967e-01 > Transition dipole moment: 0 -> 29 -1.759130e-01 2.376615e-01 3.122377e-01 4.300241e-01 -4.471263e-01 6.040753e-01 7.936293e-01 1.093013e+00 > Transition dipole moment: 0 -> 30 -5.592128e-02 -1.903857e-01 -3.152572e-01 3.725064e-01 -1.421378e-01 -4.839124e-01 -8.013039e-01 9.468169e-01 > Transition dipole moment: 0 -> 31 9.271047e-02 4.599473e-01 1.145543e-01 4.829798e-01 2.356466e-01 1.169070e+00 2.911680e-01 1.227612e+00 > Transition dipole moment: 0 -> 32 1.617081e-02 -2.112821e-01 4.113216e-01 4.626955e-01 4.110211e-02 -5.370257e-01 1.045475e+00 1.176055e+00 > Transition dipole moment: 0 -> 33 3.659003e-02 -1.039253e-01 -1.621781e-01 1.960638e-01 9.300261e-02 -2.641518e-01 -4.122157e-01 4.983447e-01 > Transition dipole moment: 0 -> 34 -7.038973e-02 1.399887e-01 -1.836011e-01 2.413730e-01 -1.789129e-01 3.558159e-01 -4.666675e-01 6.135090e-01 > Transition dipole moment: 0 -> 35 3.595325e-02 4.019468e-01 1.867222e-01 4.446560e-01 9.138406e-02 1.021647e+00 4.746005e-01 1.130203e+00 > Transition dipole moment: 0 -> 36 2.879380e+00 -4.911267e-02 1.263236e-01 2.882568e+00 7.318656e+00 -1.248320e-01 3.210826e-01 7.326759e+00 > Transition dipole moment: 0 -> 37 4.662702e-01 -7.389898e-02 1.620063e-01 4.991142e-01 1.185141e+00 -1.878325e-01 4.117790e-01 1.268622e+00 > Transition dipole moment: 0 -> 38 2.269182e-01 -4.588106e-02 6.973445e-02 2.417847e-01 5.767686e-01 -1.166181e-01 1.772473e-01 6.145555e-01 > Transition dipole moment: 0 -> 39 6.507680e-01 -8.507217e-02 9.874229e-02 6.636915e-01 1.654088e+00 -2.162319e-01 2.509779e-01 1.686936e+00 > Transition dipole moment: 0 -> 40 -1.979871e-02 -1.032771e-02 4.892832e-02 5.378319e-02 -5.032332e-02 -2.625044e-02 1.243634e-01 1.367033e-01 > Transition dipole moment: 0 -> 41 3.861409e-02 7.210658e-02 5.578499e-02 9.900693e-02 9.814725e-02 1.832767e-01 1.417913e-01 2.516506e-01 > Transition dipole moment: 0 -> 42 2.883822e-02 -2.734773e-04 -2.963688e-02 4.135290e-02 7.329945e-02 -6.951100e-04 -7.532946e-02 1.051086e-01 > Transition dipole moment: 0 -> 43 6.908993e-01 4.761539e-02 -7.142691e-02 6.962118e-01 1.756091e+00 1.210263e-01 -1.815491e-01 1.769594e+00 > Transition dipole moment: 0 -> 44 1.073094e-01 1.357442e-01 -1.386626e-01 2.217411e-01 2.727533e-01 3.450275e-01 -3.524453e-01 5.636098e-01 > Transition dipole moment: 0 -> 45 -8.411133e-02 1.389095e-02 -3.233719e-02 9.117767e-02 -2.137897e-01 3.530727e-02 -8.219296e-02 2.317506e-01 > Transition dipole moment: 0 -> 46 1.527338e-02 -1.488503e-02 -6.412494e-02 6.757846e-02 3.882107e-02 -3.783398e-02 -1.629894e-01 1.717674e-01 > Transition dipole moment: 0 -> 47 -7.972467e-03 -2.194377e-02 4.081550e-02 4.702121e-02 -2.026399e-02 -5.577551e-02 1.037427e-01 1.195160e-01 > Transition dipole moment: 0 -> 48 2.380211e-02 5.850186e-02 -1.267347e-01 1.416005e-01 6.049894e-02 1.486969e-01 -3.221277e-01 3.599127e-01 > Transition dipole moment: 0 -> 49 5.629799e-01 -1.098438e-02 3.963367e-02 5.644801e-01 1.430952e+00 -2.791951e-02 1.007388e-01 1.434766e+00 < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 > (inc. core rep.): -1.204132e+01 -3.276637e+02 > Total: -1.204132e+01 -3.276637e+02 < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 > Energy of MO: 0 occ -1.235267e+00 -3.361359e+01 > Energy of MO: 1 occ -8.656487e-01 -2.355569e+01 > Energy of MO: 2 occ -5.571064e-01 -1.515976e+01 > Energy of MO: 3 occ -5.516939e-01 -1.501248e+01 > Energy of MO: 4 occ -4.786051e-01 -1.302361e+01 > Energy of MO: 5 occ -4.379980e-01 -1.191863e+01 > Energy of MO: 6 occ -4.317768e-01 -1.174934e+01 > Energy of MO: 7 unocc 1.524694e-01 4.148937e+00 > Energy of MO: 8 unocc 1.566512e-01 4.262730e+00 > Energy of MO: 9 unocc 1.686418e-01 4.589015e+00 > Energy of MO: 10 unocc 1.840917e-01 5.009430e+00 > Energy of MO: 11 unocc 1.861118e-01 5.064401e+00 > Energy of MO: 12 unocc 1.890141e-01 5.143376e+00 > Energy of MO: 13 unocc 1.950725e-01 5.308235e+00 < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 > Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Core repulsion energy: 2.193269e+01 5.968237e+02 > Core repulsion energy: 2.193274e+01 5.968249e+02 < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 > Total Dipole moment(SCF): -1.971162e-02 -3.318436e-02 -1.357232e-02 4.091403e-02 -5.010195e-02 -8.434625e-02 -3.449741e-02 1.039931e-01 < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 > Electronic Dipole moment(SCF): 7.904870e-03 -2.184625e-02 5.441506e-04 2.323879e-02 2.009218e-02 -5.552763e-02 1.383093e-03 5.906714e-02 < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 > Core Dipole moment: -2.761649e-02 -1.133812e-02 -1.411647e-02 3.302269e-02 -7.019413e-02 -2.881862e-02 -3.588050e-02 8.393533e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164395e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498014e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945145e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030671e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043004e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029983e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579906e-02 < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188111e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431621e-01 (6 -> 12) < Excitation energies: 5 3.178997e-01 8.650560e+00 5.942106e-01 (5 -> 13) < Excitation energies: 6 3.183323e-01 8.662332e+00 7.450441e-01 (6 -> 8) < Excitation energies: 7 3.240369e-01 8.817563e+00 6.159964e-01 (6 -> 9) < Excitation energies: 8 3.258226e-01 8.866155e+00 7.430692e-01 (5 -> 9) < Excitation energies: 9 3.279786e-01 8.924822e+00 5.157413e-01 (4 -> 11) < Excitation energies: 10 3.316407e-01 9.024475e+00 5.460444e-01 (5 -> 13) < Excitation energies: 11 3.426855e-01 9.325022e+00 -4.964818e-01 (5 -> 8) < Excitation energies: 12 3.447262e-01 9.380551e+00 5.709542e-01 (5 -> 10) < Excitation energies: 13 3.472158e-01 9.448300e+00 -4.826733e-01 (4 -> 7) < Excitation energies: 14 3.617839e-01 9.844721e+00 6.475738e-01 (5 -> 12) < Excitation energies: 15 3.643230e-01 9.913813e+00 8.032782e-01 (6 -> 13) < Excitation energies: 16 3.679814e-01 1.001336e+01 8.140774e-01 (4 -> 7) < Excitation energies: 17 3.757865e-01 1.022575e+01 7.784503e-01 (4 -> 8) < Excitation energies: 18 3.784485e-01 1.029819e+01 8.945204e-01 (4 -> 10) < Excitation energies: 19 3.823106e-01 1.040328e+01 -7.314736e-01 (4 -> 12) < Excitation energies: 20 3.928222e-01 1.068932e+01 -7.013124e-01 (4 -> 9) < Excitation energies: 21 4.089585e-01 1.112842e+01 8.027076e-01 (4 -> 13) < Excitation energies: 22 4.275101e-01 1.163324e+01 7.182720e-01 (3 -> 9) < Excitation energies: 23 4.326323e-01 1.177262e+01 7.218398e-01 (2 -> 9) < Excitation energies: 24 4.607643e-01 1.253813e+01 9.191027e-01 (3 -> 7) < Excitation energies: 25 4.644930e-01 1.263960e+01 7.505426e-01 (3 -> 8) < Excitation energies: 26 4.662976e-01 1.268871e+01 7.811063e-01 (2 -> 7) < Excitation energies: 27 4.715059e-01 1.283043e+01 8.794277e-01 (2 -> 8) < Excitation energies: 28 4.831753e-01 1.314797e+01 8.568773e-01 (3 -> 10) < Excitation energies: 29 4.870545e-01 1.325353e+01 6.562122e-01 (3 -> 12) < Excitation energies: 30 4.898189e-01 1.332876e+01 7.119936e-01 (2 -> 10) < Excitation energies: 31 4.946665e-01 1.346067e+01 5.871791e-01 (3 -> 11) < Excitation energies: 32 4.949257e-01 1.346772e+01 6.735995e-01 (2 -> 12) < Excitation energies: 33 5.002911e-01 1.361372e+01 5.510830e-01 (2 -> 11) < Excitation energies: 34 5.062152e-01 1.377493e+01 9.110871e-01 (3 -> 13) < Excitation energies: 35 5.094154e-01 1.386201e+01 7.971633e-01 (2 -> 13) < Excitation energies: 36 7.535639e-01 2.050568e+01 9.839454e-01 (1 -> 7) < Excitation energies: 37 7.563157e-01 2.058056e+01 9.756676e-01 (1 -> 8) < Excitation energies: 38 7.648967e-01 2.081407e+01 8.708009e-01 (1 -> 9) < Excitation energies: 39 7.832985e-01 2.131481e+01 9.180361e-01 (1 -> 10) < Excitation energies: 40 7.868443e-01 2.141130e+01 -6.447598e-01 (1 -> 12) < Excitation energies: 41 7.887782e-01 2.146392e+01 5.923024e-01 (1 -> 12) < Excitation energies: 42 8.042292e-01 2.188436e+01 8.842711e-01 (1 -> 13) < Excitation energies: 43 1.073248e+00 2.920481e+01 7.703843e-01 (0 -> 9) < Excitation energies: 44 1.118286e+00 3.043035e+01 9.864491e-01 (0 -> 7) < Excitation energies: 45 1.122710e+00 3.055074e+01 9.483466e-01 (0 -> 8) < Excitation energies: 46 1.142691e+00 3.109446e+01 9.230426e-01 (0 -> 10) < Excitation energies: 47 1.147479e+00 3.122476e+01 -7.913496e-01 (0 -> 12) < Excitation energies: 48 1.151906e+00 3.134521e+01 6.449344e-01 (0 -> 11) < Excitation energies: 49 1.165992e+00 3.172850e+01 9.140126e-01 (0 -> 13) > Excitation energies: 1 2.909291e-01 7.916646e+00 7.073776e-01 (6 -> 7) > Excitation energies: 2 3.076116e-01 8.370604e+00 6.074390e-01 (6 -> 11) > Excitation energies: 3 3.114686e-01 8.475560e+00 5.189328e-01 (5 -> 11) > Excitation energies: 4 3.126547e-01 8.507835e+00 6.431863e-01 (6 -> 12) > Excitation energies: 5 3.179022e-01 8.650627e+00 5.941794e-01 (5 -> 13) > Excitation energies: 6 3.183352e-01 8.662411e+00 7.450584e-01 (6 -> 8) > Excitation energies: 7 3.240413e-01 8.817682e+00 6.156735e-01 (6 -> 9) > Excitation energies: 8 3.258219e-01 8.866137e+00 7.422394e-01 (5 -> 9) > Excitation energies: 9 3.279742e-01 8.924703e+00 5.152636e-01 (4 -> 11) > Excitation energies: 10 3.316419e-01 9.024507e+00 5.460874e-01 (5 -> 13) > Excitation energies: 11 3.426898e-01 9.325138e+00 -4.965603e-01 (5 -> 8) > Excitation energies: 12 3.447304e-01 9.380666e+00 5.710898e-01 (5 -> 10) > Excitation energies: 13 3.472204e-01 9.448424e+00 -4.827923e-01 (4 -> 7) > Excitation energies: 14 3.617879e-01 9.844828e+00 6.476335e-01 (5 -> 12) > Excitation energies: 15 3.643269e-01 9.913920e+00 8.032828e-01 (6 -> 13) > Excitation energies: 16 3.679805e-01 1.001334e+01 8.140077e-01 (4 -> 7) > Excitation energies: 17 3.757857e-01 1.022573e+01 7.783578e-01 (4 -> 8) > Excitation energies: 18 3.784449e-01 1.029809e+01 8.945800e-01 (4 -> 10) > Excitation energies: 19 3.823067e-01 1.040318e+01 -7.314489e-01 (4 -> 12) > Excitation energies: 20 3.928185e-01 1.068922e+01 -7.011690e-01 (4 -> 9) > Excitation energies: 21 4.089550e-01 1.112832e+01 8.026721e-01 (4 -> 13) > Excitation energies: 22 4.275086e-01 1.163319e+01 7.183207e-01 (3 -> 9) > Excitation energies: 23 4.326305e-01 1.177257e+01 7.218921e-01 (2 -> 9) > Excitation energies: 24 4.607697e-01 1.253828e+01 9.191007e-01 (3 -> 7) > Excitation energies: 25 4.644984e-01 1.263975e+01 7.505172e-01 (3 -> 8) > Excitation energies: 26 4.663029e-01 1.268885e+01 7.811174e-01 (2 -> 7) > Excitation energies: 27 4.715107e-01 1.283056e+01 8.793833e-01 (2 -> 8) > Excitation energies: 28 4.831791e-01 1.314808e+01 8.569100e-01 (3 -> 10) > Excitation energies: 29 4.870581e-01 1.325363e+01 6.562144e-01 (3 -> 12) > Excitation energies: 30 4.898225e-01 1.332885e+01 7.120585e-01 (2 -> 10) > Excitation energies: 31 4.946704e-01 1.346077e+01 5.872360e-01 (3 -> 11) > Excitation energies: 32 4.949290e-01 1.346781e+01 6.735845e-01 (2 -> 12) > Excitation energies: 33 5.002946e-01 1.361382e+01 5.512351e-01 (2 -> 11) > Excitation energies: 34 5.062180e-01 1.377500e+01 9.110923e-01 (3 -> 13) > Excitation energies: 35 5.094181e-01 1.386208e+01 7.971362e-01 (2 -> 13) > Excitation energies: 36 7.535715e-01 2.050589e+01 9.839460e-01 (1 -> 7) > Excitation energies: 37 7.563223e-01 2.058074e+01 9.756623e-01 (1 -> 8) > Excitation energies: 38 7.648979e-01 2.081410e+01 8.708878e-01 (1 -> 9) > Excitation energies: 39 7.833036e-01 2.131495e+01 9.180804e-01 (1 -> 10) > Excitation energies: 40 7.868494e-01 2.141143e+01 -6.448240e-01 (1 -> 12) > Excitation energies: 41 7.887839e-01 2.146407e+01 5.922238e-01 (1 -> 12) > Excitation energies: 42 8.042336e-01 2.188448e+01 8.842533e-01 (1 -> 13) > Excitation energies: 43 1.073247e+00 2.920478e+01 7.704324e-01 (0 -> 9) > Excitation energies: 44 1.118290e+00 3.043046e+01 9.864517e-01 (0 -> 7) > Excitation energies: 45 1.122714e+00 3.055084e+01 9.483028e-01 (0 -> 8) > Excitation energies: 46 1.142694e+00 3.109453e+01 9.230914e-01 (0 -> 10) > Excitation energies: 47 1.147482e+00 3.122482e+01 -7.913419e-01 (0 -> 12) > Excitation energies: 48 1.151909e+00 3.134528e+01 6.450537e-01 (0 -> 11) > Excitation energies: 49 1.165993e+00 3.172855e+01 9.139967e-01 (0 -> 13) < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776019e-02 -3.356072e-02 -2.195815e-02 4.386236e-02 -4.514190e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337588e-01 2.665632e-01 < Total dipole moment: 3 -5.272480e-02 -6.055284e-02 2.536442e-02 8.420157e-02 -1.340131e-01 -1.539100e-01 6.446994e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055338e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682402e-02 2.613921e-01 < Total dipole moment: 5 -1.596950e-02 -2.851467e-02 -2.961833e-02 4.410620e-02 -4.059043e-02 -7.247708e-02 -7.528231e-02 1.121068e-01 < Total dipole moment: 6 6.063203e-02 -1.707782e-02 -5.043334e-04 6.299325e-02 1.541113e-01 -4.340749e-02 -1.281888e-03 1.601129e-01 < Total dipole moment: 7 -9.539586e-03 -3.140603e-02 -1.324356e-02 3.539399e-02 -2.424721e-02 -7.982618e-02 -3.366179e-02 8.996257e-02 < Total dipole moment: 8 -2.717875e-02 -4.351611e-02 1.019711e-02 5.230982e-02 -6.908151e-02 -1.106069e-01 2.591847e-02 1.329583e-01 < Total dipole moment: 9 -4.066755e-02 -6.912836e-02 3.146555e-02 8.615486e-02 -1.033666e-01 -1.757068e-01 7.997747e-02 2.189839e-01 < Total dipole moment: 10 8.059242e-03 5.571173e-03 -2.276678e-02 2.478539e-02 2.048455e-02 1.416051e-02 -5.786738e-02 6.299818e-02 < Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01 < Total dipole moment: 12 1.425986e-03 -2.921219e-02 -2.598915e-02 3.912571e-02 3.624495e-03 -7.424999e-02 -6.605785e-02 9.944766e-02 < Total dipole moment: 13 -1.234717e-02 -3.424463e-02 -2.688735e-03 3.650173e-02 -3.138338e-02 -8.704118e-02 -6.834083e-03 9.277817e-02 < Total dipole moment: 14 7.457383e-02 4.367770e-02 -3.596472e-02 9.360800e-02 1.895478e-01 1.110177e-01 -9.141321e-02 2.379279e-01 < Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 < Total dipole moment: 16 -6.696138e-02 -5.951864e-02 -7.422947e-03 8.989658e-02 -1.701989e-01 -1.512813e-01 -1.886725e-02 2.284944e-01 < Total dipole moment: 17 -2.586399e-02 -5.427327e-02 -2.802841e-04 6.012165e-02 -6.573971e-02 -1.379489e-01 -7.124113e-04 1.528140e-01 < Total dipole moment: 18 -4.874928e-02 -8.038179e-02 -1.300472e-01 1.604681e-01 -1.239083e-01 -2.043102e-01 -3.305471e-01 4.078692e-01 < Total dipole moment: 19 7.471359e-02 5.463753e-02 3.075439e-03 9.261122e-02 1.899031e-01 1.388748e-01 7.816987e-03 2.353943e-01 < Total dipole moment: 20 -3.001657e-02 -6.506019e-02 2.991746e-02 7.764585e-02 -7.629453e-02 -1.653665e-01 7.604261e-02 1.973561e-01 < Total dipole moment: 21 9.286572e-03 1.769179e-02 -1.792478e-02 2.684283e-02 2.360412e-02 4.496805e-02 -4.556027e-02 6.822769e-02 < Total dipole moment: 22 -1.049305e-01 -9.055641e-02 3.453982e-02 1.428421e-01 -2.667068e-01 -2.301715e-01 8.779149e-02 3.630686e-01 < Total dipole moment: 23 -2.608786e-02 -5.155882e-02 1.993651e-02 6.112572e-02 -6.630874e-02 -1.310495e-01 5.067357e-02 1.553661e-01 < Total dipole moment: 24 -1.360930e-01 -6.911284e-02 -4.661143e-02 1.595948e-01 -3.459139e-01 -1.756673e-01 -1.184745e-01 4.056497e-01 < Total dipole moment: 25 -6.025616e-02 -4.672452e-02 -2.325498e-02 7.971687e-02 -1.531559e-01 -1.187619e-01 -5.910828e-02 2.026201e-01 < Total dipole moment: 26 -7.254649e-02 -4.181982e-02 -4.586236e-02 9.547380e-02 -1.843948e-01 -1.062954e-01 -1.165705e-01 2.426702e-01 < Total dipole moment: 27 -7.358568e-03 -2.606842e-02 -2.243879e-02 3.517400e-02 -1.870362e-02 -6.625932e-02 -5.703372e-02 8.940340e-02 < Total dipole moment: 28 -9.566639e-02 -8.271429e-02 -1.202525e-01 1.745118e-01 -2.431598e-01 -2.102388e-01 -3.056514e-01 4.435649e-01 < Total dipole moment: 29 9.213526e-03 1.151121e-02 -3.514663e-02 3.811408e-02 2.341845e-02 2.925857e-02 -8.933385e-02 9.687634e-02 < Total dipole moment: 30 -1.172146e-02 -2.365107e-02 -7.904437e-02 8.333534e-02 -2.979298e-02 -6.011504e-02 -2.009108e-01 2.118173e-01 < Total dipole moment: 31 -8.263842e-02 -7.620118e-02 5.079100e-02 1.233509e-01 -2.100459e-01 -1.936841e-01 1.290979e-01 3.135269e-01 < Total dipole moment: 32 4.768922e-02 3.810796e-02 -9.889179e-04 6.105290e-02 1.212139e-01 9.686079e-02 -2.513579e-03 1.551810e-01 < Total dipole moment: 33 -2.809112e-02 -3.851584e-02 2.913791e-02 5.587127e-02 -7.140051e-02 -9.789753e-02 7.406119e-02 1.420106e-01 < Total dipole moment: 34 -9.837494e-02 -3.811801e-02 -4.351777e-03 1.055914e-01 -2.500442e-01 -9.688634e-02 -1.106112e-02 2.683867e-01 < Total dipole moment: 35 -2.613113e-04 1.918379e-02 -1.335495e-02 2.337607e-02 -6.641873e-04 4.876034e-02 -3.394489e-02 5.941605e-02 < Total dipole moment: 36 -6.616698e-02 -5.900113e-02 -4.481879e-02 9.933744e-02 -1.681797e-01 -1.499660e-01 -1.139180e-01 2.524906e-01 < Total dipole moment: 37 7.243871e-03 -5.929377e-02 -1.894150e-02 6.266582e-02 1.841209e-02 -1.507098e-01 -4.814449e-02 1.592807e-01 < Total dipole moment: 38 5.865111e-03 -6.625269e-02 1.227837e-02 6.763562e-02 1.490763e-02 -1.683976e-01 3.120851e-02 1.719126e-01 < Total dipole moment: 39 -2.143849e-02 -8.443453e-02 -1.430071e-01 1.674510e-01 -5.449123e-02 -2.146112e-01 -3.634879e-01 4.256181e-01 < Total dipole moment: 40 4.480437e-02 -1.305746e-02 3.764926e-02 5.996162e-02 1.138814e-01 -3.318875e-02 9.569490e-02 1.524073e-01 < Total dipole moment: 41 3.494621e-02 -3.021743e-02 4.312537e-02 6.319912e-02 8.882443e-02 -7.680506e-02 1.096138e-01 1.606362e-01 < Total dipole moment: 42 1.942160e-02 3.156645e-03 -1.527601e-02 2.491023e-02 4.936479e-02 8.023393e-03 -3.882775e-02 6.331549e-02 < Total dipole moment: 43 -6.191674e-02 -9.196467e-02 1.398462e-02 1.117441e-01 -1.573767e-01 -2.337509e-01 3.554537e-02 2.840253e-01 < Total dipole moment: 44 -1.236976e-01 -7.722344e-02 -5.359361e-02 1.553603e-01 -3.144080e-01 -1.962824e-01 -1.362214e-01 3.948867e-01 < Total dipole moment: 45 -4.760447e-02 -7.619067e-02 -2.889063e-02 9.437093e-02 -1.209985e-01 -1.936574e-01 -7.343267e-02 2.398670e-01 < Total dipole moment: 46 -8.040411e-02 -1.051293e-01 -1.515025e-01 2.011715e-01 -2.043669e-01 -2.672120e-01 -3.850810e-01 5.113271e-01 < Total dipole moment: 47 6.070895e-02 3.755279e-02 2.483776e-03 7.142799e-02 1.543068e-01 9.544969e-02 6.313131e-03 1.815519e-01 < Total dipole moment: 48 -7.242923e-02 -9.931447e-02 4.661237e-02 1.314613e-01 -1.840968e-01 -2.524323e-01 1.184768e-01 3.341413e-01 < Total dipole moment: 49 -4.993527e-02 -2.355552e-02 -2.310872e-02 5.985321e-02 -1.269228e-01 -5.987218e-02 -5.873653e-02 1.521317e-01 > Total dipole moment: 0 -1.971162e-02 -3.318436e-02 -1.357232e-02 4.091403e-02 -5.010195e-02 -8.434625e-02 -3.449741e-02 1.039931e-01 > Total dipole moment: 1 -1.774798e-02 -3.355842e-02 -2.194713e-02 4.385014e-02 -4.511088e-02 -8.529701e-02 -5.578405e-02 1.114560e-01 > Total dipole moment: 2 -3.230062e-02 -8.477594e-02 5.262986e-02 1.048818e-01 -8.210001e-02 -2.154790e-01 1.337718e-01 2.665830e-01 > Total dipole moment: 3 -5.277977e-02 -6.059340e-02 2.540794e-02 8.427827e-02 -1.341528e-01 -1.540131e-01 6.458055e-02 2.142140e-01 > Total dipole moment: 4 9.403946e-02 4.026870e-02 -1.059277e-02 1.028455e-01 2.390245e-01 1.023528e-01 -2.692415e-02 2.614072e-01 > Total dipole moment: 5 -1.600312e-02 -2.848799e-02 -2.965463e-02 4.412554e-02 -4.067589e-02 -7.240927e-02 -7.537458e-02 1.121560e-01 > Total dipole moment: 6 6.065414e-02 -1.708738e-02 -4.960060e-04 6.301706e-02 1.541675e-01 -4.343179e-02 -1.260722e-03 1.601734e-01 > Total dipole moment: 7 -9.598787e-03 -3.141070e-02 -1.323527e-02 3.541103e-02 -2.439769e-02 -7.983804e-02 -3.364070e-02 9.000587e-02 > Total dipole moment: 8 -2.726021e-02 -4.358180e-02 1.026593e-02 5.242024e-02 -6.928855e-02 -1.107739e-01 2.609339e-02 1.332390e-01 > Total dipole moment: 9 -4.062083e-02 -6.907738e-02 3.139367e-02 8.606567e-02 -1.032479e-01 -1.755772e-01 7.979475e-02 2.187572e-01 > Total dipole moment: 10 8.007685e-03 5.594143e-03 -2.277334e-02 2.477988e-02 2.035351e-02 1.421890e-02 -5.788407e-02 6.298419e-02 > Total dipole moment: 11 -3.905537e-02 -5.425892e-02 -1.843473e-06 6.685321e-02 -9.926886e-02 -1.379124e-01 -4.685641e-06 1.699239e-01 > Total dipole moment: 12 1.443068e-03 -2.918333e-02 -2.604666e-02 3.914305e-02 3.667914e-03 -7.417665e-02 -6.620403e-02 9.949172e-02 > Total dipole moment: 13 -1.236842e-02 -3.426179e-02 -2.680560e-03 3.652442e-02 -3.143741e-02 -8.708480e-02 -6.813305e-03 9.283585e-02 > Total dipole moment: 14 7.457494e-02 4.368983e-02 -3.596809e-02 9.361585e-02 1.895506e-01 1.110485e-01 -9.142179e-02 2.379478e-01 > Total dipole moment: 15 9.045214e-03 -1.346613e-02 -1.423620e-02 2.158291e-02 2.299065e-02 -3.422748e-02 -3.618482e-02 5.485828e-02 > Total dipole moment: 16 -6.690896e-02 -5.952008e-02 -7.386258e-03 8.985547e-02 -1.700656e-01 -1.512850e-01 -1.877400e-02 2.283899e-01 > Total dipole moment: 17 -2.584437e-02 -5.428894e-02 -2.647558e-04 6.012728e-02 -6.568986e-02 -1.379887e-01 -6.729423e-04 1.528283e-01 > Total dipole moment: 18 -4.868992e-02 -8.034726e-02 -1.300691e-01 1.604505e-01 -1.237575e-01 -2.042224e-01 -3.306028e-01 4.078246e-01 > Total dipole moment: 19 7.470923e-02 5.462398e-02 3.079280e-03 9.259984e-02 1.898920e-01 1.388403e-01 7.826750e-03 2.353654e-01 > Total dipole moment: 20 -3.001788e-02 -6.509298e-02 2.993742e-02 7.768152e-02 -7.629787e-02 -1.654499e-01 7.609335e-02 1.974468e-01 > Total dipole moment: 21 9.254094e-03 1.774442e-02 -1.792145e-02 2.686412e-02 2.352157e-02 4.510183e-02 -4.555179e-02 6.828180e-02 > Total dipole moment: 22 -1.048618e-01 -9.056322e-02 3.454211e-02 1.427965e-01 -2.665321e-01 -2.301888e-01 8.779730e-02 3.629526e-01 > Total dipole moment: 23 -2.599701e-02 -5.160168e-02 1.994157e-02 6.112482e-02 -6.607781e-02 -1.311584e-01 5.068642e-02 1.553638e-01 > Total dipole moment: 24 -1.359780e-01 -6.908439e-02 -4.657767e-02 1.594746e-01 -3.456216e-01 -1.755951e-01 -1.183887e-01 4.053440e-01 > Total dipole moment: 25 -6.015375e-02 -4.672578e-02 -2.323515e-02 7.963444e-02 -1.528956e-01 -1.187651e-01 -5.905786e-02 2.024106e-01 > Total dipole moment: 26 -7.242673e-02 -4.182020e-02 -4.583476e-02 9.536974e-02 -1.840904e-01 -1.062964e-01 -1.165004e-01 2.424057e-01 > Total dipole moment: 27 -7.259996e-03 -2.609738e-02 -2.242128e-02 3.516383e-02 -1.845307e-02 -6.633295e-02 -5.698922e-02 8.937755e-02 > Total dipole moment: 28 -9.556593e-02 -8.267945e-02 -1.202474e-01 1.744367e-01 -2.429044e-01 -2.101502e-01 -3.056384e-01 4.433740e-01 > Total dipole moment: 29 9.306155e-03 1.150567e-02 -3.514147e-02 3.813015e-02 2.365389e-02 2.924449e-02 -8.932073e-02 9.691718e-02 > Total dipole moment: 30 -1.161628e-02 -2.365949e-02 -7.905450e-02 8.333261e-02 -2.952565e-02 -6.013644e-02 -2.009365e-01 2.118104e-01 > Total dipole moment: 31 -8.257121e-02 -7.619831e-02 5.079244e-02 1.233047e-01 -2.098751e-01 -1.936768e-01 1.291015e-01 3.134095e-01 > Total dipole moment: 32 4.775640e-02 3.806561e-02 -9.650540e-04 6.107860e-02 1.213847e-01 9.675314e-02 -2.452923e-03 1.552464e-01 > Total dipole moment: 33 -2.807185e-02 -3.858036e-02 2.916917e-02 5.592238e-02 -7.135155e-02 -9.806150e-02 7.414064e-02 1.421406e-01 > Total dipole moment: 34 -9.839292e-02 -3.805776e-02 -4.346842e-03 1.055862e-01 -2.500899e-01 -9.673320e-02 -1.104857e-02 2.683735e-01 > Total dipole moment: 35 -2.192392e-04 1.921839e-02 -1.334723e-02 2.339964e-02 -5.572507e-04 4.884827e-02 -3.392529e-02 5.947596e-02 > Total dipole moment: 36 -6.615162e-02 -5.898706e-02 -4.477062e-02 9.929713e-02 -1.681407e-01 -1.499302e-01 -1.137956e-01 2.523882e-01 > Total dipole moment: 37 7.233199e-03 -5.931133e-02 -1.891775e-02 6.267403e-02 1.838496e-02 -1.507544e-01 -4.808413e-02 1.593015e-01 > Total dipole moment: 38 5.819204e-03 -6.626152e-02 1.228327e-02 6.764119e-02 1.479095e-02 -1.684200e-01 3.122096e-02 1.719268e-01 > Total dipole moment: 39 -2.144627e-02 -8.440817e-02 -1.430028e-01 1.674350e-01 -5.451098e-02 -2.145442e-01 -3.634768e-01 4.255773e-01 > Total dipole moment: 40 4.479605e-02 -1.305024e-02 3.764240e-02 5.994952e-02 1.138602e-01 -3.317040e-02 9.567746e-02 1.523765e-01 > Total dipole moment: 41 3.486094e-02 -3.029529e-02 4.316316e-02 6.321509e-02 8.860769e-02 -7.700296e-02 1.097098e-01 1.606768e-01 > Total dipole moment: 42 1.930901e-02 3.199605e-03 -1.525702e-02 2.481637e-02 4.907863e-02 8.132587e-03 -3.877949e-02 6.307693e-02 > Total dipole moment: 43 -6.184879e-02 -9.198905e-02 1.398868e-02 1.117271e-01 -1.572040e-01 -2.338129e-01 3.555568e-02 2.839820e-01 > Total dipole moment: 44 -1.235709e-01 -7.721280e-02 -5.354795e-02 1.552384e-01 -3.140859e-01 -1.962554e-01 -1.361053e-01 3.945768e-01 > Total dipole moment: 45 -4.750262e-02 -7.620743e-02 -2.887172e-02 9.432735e-02 -1.207396e-01 -1.937000e-01 -7.338462e-02 2.397562e-01 > Total dipole moment: 46 -8.029855e-02 -1.051047e-01 -1.515054e-01 2.011187e-01 -2.040986e-01 -2.671495e-01 -3.850883e-01 5.111928e-01 > Total dipole moment: 47 6.077971e-02 3.752194e-02 2.492788e-03 7.147225e-02 1.544866e-01 9.537128e-02 6.336035e-03 1.816644e-01 > Total dipole moment: 48 -7.237647e-02 -9.936756e-02 4.663668e-02 1.314810e-01 -1.839627e-01 -2.525672e-01 1.185386e-01 3.341913e-01 > Total dipole moment: 49 -4.993307e-02 -2.350093e-02 -2.309771e-02 5.982566e-02 -1.269172e-01 -5.973341e-02 -5.870854e-02 1.520617e-01 < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433053e-03 5.912749e-02 < Electronic dipole moment: 1 9.923500e-03 -2.223145e-02 -7.814467e-03 2.556910e-02 2.522303e-02 -5.650672e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625823e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175767e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922356e-02 3.950810e-02 6.790366e-02 -6.364818e-02 -1.251138e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160376e-02 3.590301e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125637e-03 3.361575e-01 < Electronic dipole moment: 5 1.171418e-02 -1.718540e-02 -1.547465e-02 2.592344e-02 2.977449e-02 -4.368094e-02 -3.933265e-02 6.589084e-02 < Electronic dipole moment: 6 8.831571e-02 -5.748542e-03 1.363935e-02 8.954743e-02 2.244762e-01 -1.461134e-02 3.466776e-02 2.276069e-01 < Electronic dipole moment: 7 1.814410e-02 -2.007676e-02 9.001141e-04 2.707572e-02 4.611771e-02 -5.103004e-02 2.287862e-03 6.881964e-02 < Electronic dipole moment: 8 5.049330e-04 -3.218684e-02 2.434079e-02 4.035742e-02 1.283412e-03 -8.181080e-02 6.186812e-02 1.025784e-01 < Electronic dipole moment: 9 -1.298386e-02 -5.779908e-02 4.560923e-02 7.476307e-02 -3.300169e-02 -1.469106e-01 1.159271e-01 1.900288e-01 < Electronic dipole moment: 10 3.574293e-02 1.690045e-02 -8.623097e-03 4.046653e-02 9.084948e-02 4.295666e-02 -2.191773e-02 1.028557e-01 < Electronic dipole moment: 11 -1.136311e-02 -4.291576e-02 1.410482e-02 4.658142e-02 -2.888215e-02 -1.090810e-01 3.585088e-02 1.183982e-01 < Electronic dipole moment: 12 2.910967e-02 -1.788291e-02 -1.184547e-02 3.615919e-02 7.398942e-02 -4.545384e-02 -3.010820e-02 9.190751e-02 < Electronic dipole moment: 13 1.533652e-02 -2.291535e-02 1.145494e-02 2.985863e-02 3.898154e-02 -5.824503e-02 2.911557e-02 7.589309e-02 < Electronic dipole moment: 14 1.022575e-01 5.500698e-02 -2.182104e-02 1.181462e-01 2.599127e-01 1.398138e-01 -5.546356e-02 3.002977e-01 < Electronic dipole moment: 15 3.682958e-02 -2.165080e-03 -6.614195e-05 3.689322e-02 9.361148e-02 -5.503085e-03 -1.681161e-04 9.377324e-02 < Electronic dipole moment: 16 -3.927770e-02 -4.818937e-02 6.720732e-03 6.253096e-02 -9.983397e-02 -1.224852e-01 1.708240e-02 1.589379e-01 < Electronic dipole moment: 17 1.819698e-03 -4.294400e-02 1.386339e-02 4.516295e-02 4.625212e-03 -1.091528e-01 3.523724e-02 1.147928e-01 < Electronic dipole moment: 18 -2.106559e-02 -6.905252e-02 -1.159035e-01 1.365490e-01 -5.354340e-02 -1.755140e-01 -2.945974e-01 3.470731e-01 < Electronic dipole moment: 19 1.023973e-01 6.596680e-02 1.721912e-02 1.230176e-01 2.602680e-01 1.676709e-01 4.376664e-02 3.126795e-01 < Electronic dipole moment: 20 -2.332884e-03 -5.373092e-02 4.406114e-02 6.952581e-02 -5.929602e-03 -1.365704e-01 1.119923e-01 1.767170e-01 < Electronic dipole moment: 21 3.697026e-02 2.902106e-02 -3.781106e-03 4.715208e-02 9.396904e-02 7.376420e-02 -9.610615e-03 1.198487e-01 < Electronic dipole moment: 22 -7.724684e-02 -7.922714e-02 4.868350e-02 1.208888e-01 -1.963419e-01 -2.013753e-01 1.237411e-01 3.072687e-01 < Electronic dipole moment: 23 1.595825e-03 -4.022955e-02 3.408019e-02 5.274867e-02 4.056183e-03 -1.022533e-01 8.662322e-02 1.340738e-01 < Electronic dipole moment: 24 -1.084093e-01 -5.778356e-02 -3.246775e-02 1.270656e-01 -2.755490e-01 -1.468712e-01 -8.252480e-02 3.229686e-01 < Electronic dipole moment: 25 -3.257248e-02 -3.539525e-02 -9.111305e-03 4.895718e-02 -8.279099e-02 -8.996576e-02 -2.315863e-02 1.244368e-01 < Electronic dipole moment: 26 -4.486280e-02 -3.049054e-02 -3.171868e-02 6.283645e-02 -1.140299e-01 -7.749924e-02 -8.062087e-02 1.597143e-01 < Electronic dipole moment: 27 2.032512e-02 -1.473914e-02 -8.295110e-03 2.644167e-02 5.166131e-02 -3.746318e-02 -2.108407e-02 6.720802e-02 < Electronic dipole moment: 28 -6.798270e-02 -7.138501e-02 -1.061088e-01 1.448328e-01 -1.727948e-01 -1.814426e-01 -2.697018e-01 3.681284e-01 < Electronic dipole moment: 29 3.689721e-02 2.284048e-02 -2.100295e-02 4.821012e-02 9.378338e-02 5.805472e-02 -5.338420e-02 1.225379e-01 < Electronic dipole moment: 30 1.596223e-02 -1.232180e-02 -6.490069e-02 6.796116e-02 4.057195e-02 -3.131890e-02 -1.649611e-01 1.727401e-01 < Electronic dipole moment: 31 -5.495473e-02 -6.487190e-02 6.493468e-02 1.069808e-01 -1.396810e-01 -1.648880e-01 1.650475e-01 2.719182e-01 < Electronic dipole moment: 32 7.537291e-02 4.943723e-02 1.315476e-02 9.109425e-02 1.915789e-01 1.256569e-01 3.343607e-02 2.315385e-01 < Electronic dipole moment: 33 -4.074304e-04 -2.718657e-02 4.328159e-02 5.111332e-02 -1.035585e-03 -6.910139e-02 1.100108e-01 1.299171e-01 < Electronic dipole moment: 34 -7.069125e-02 -2.678874e-02 9.791901e-03 7.622841e-02 -1.796793e-01 -6.809020e-02 2.488854e-02 1.937533e-01 < Electronic dipole moment: 35 2.742237e-02 3.051306e-02 7.887329e-04 4.103237e-02 6.970074e-02 7.755648e-02 2.004760e-03 1.042939e-01 < Electronic dipole moment: 36 -3.848329e-02 -4.767186e-02 -3.067511e-02 6.851666e-02 -9.781479e-02 -1.211698e-01 -7.796836e-02 1.741520e-01 < Electronic dipole moment: 37 3.492756e-02 -4.796449e-02 -4.797816e-03 5.952769e-02 8.877701e-02 -1.219136e-01 -1.219484e-02 1.513043e-01 < Electronic dipole moment: 38 3.354880e-02 -5.492342e-02 2.642205e-02 6.957175e-02 8.527255e-02 -1.396014e-01 6.715816e-02 1.768338e-01 < Electronic dipole moment: 39 6.245191e-03 -7.310526e-02 -1.288635e-01 1.482875e-01 1.587370e-02 -1.858151e-01 -3.275383e-01 3.769092e-01 < Electronic dipole moment: 40 7.248806e-02 -1.728182e-03 5.179294e-02 8.910675e-02 1.842463e-01 -4.392601e-03 1.316446e-01 2.264868e-01 < Electronic dipole moment: 41 6.262990e-02 -1.888816e-02 5.726905e-02 8.694257e-02 1.591894e-01 -4.800891e-02 1.455634e-01 2.209860e-01 < Electronic dipole moment: 42 4.710529e-02 1.448592e-02 -1.132332e-03 4.929535e-02 1.197297e-01 3.681954e-02 -2.878102e-03 1.252963e-01 < Electronic dipole moment: 43 -3.423305e-02 -8.063539e-02 2.812830e-02 9.200636e-02 -8.701176e-02 -2.049548e-01 7.149503e-02 2.338569e-01 < Electronic dipole moment: 44 -9.601393e-02 -6.589417e-02 -3.944993e-02 1.229513e-01 -2.440431e-01 -1.674863e-01 -1.002717e-01 3.125110e-01 < Electronic dipole moment: 45 -1.992079e-02 -6.486139e-02 -1.474695e-02 6.943566e-02 -5.063360e-02 -1.648613e-01 -3.748302e-02 1.764879e-01 < Electronic dipole moment: 46 -5.272042e-02 -9.379998e-02 -1.373588e-01 1.744859e-01 -1.340020e-01 -2.384158e-01 -3.491314e-01 4.434990e-01 < Electronic dipole moment: 47 8.839264e-02 4.888206e-02 1.662745e-02 1.023679e-01 2.246717e-01 1.242458e-01 4.226278e-02 2.601933e-01 < Electronic dipole moment: 48 -4.474554e-02 -8.798520e-02 6.075604e-02 1.159088e-01 -1.137318e-01 -2.236361e-01 1.544265e-01 2.946109e-01 < Electronic dipole moment: 49 -2.225159e-02 -1.222625e-02 -8.965045e-03 2.692557e-02 -5.655790e-02 -3.107603e-02 -2.278688e-02 6.843798e-02 > Electronic dipole moment: 0 7.904870e-03 -2.184625e-02 5.441506e-04 2.323879e-02 2.009218e-02 -5.552763e-02 1.383093e-03 5.906714e-02 > Electronic dipole moment: 1 9.868507e-03 -2.222030e-02 -7.830656e-03 2.554307e-02 2.508325e-02 -5.647839e-02 -1.990355e-02 6.492402e-02 > Electronic dipole moment: 2 -4.684135e-03 -7.343782e-02 6.674633e-02 9.934851e-02 -1.190589e-02 -1.866604e-01 1.696523e-01 2.525188e-01 > Electronic dipole moment: 3 -2.516328e-02 -4.925529e-02 3.952441e-02 6.798127e-02 -6.395869e-02 -1.251945e-01 1.004611e-01 1.727912e-01 > Electronic dipole moment: 4 1.216559e-01 5.160681e-02 3.523700e-03 1.321963e-01 3.092186e-01 1.311715e-01 8.956355e-03 3.360094e-01 > Electronic dipole moment: 5 1.161337e-02 -1.714988e-02 -1.553816e-02 2.589253e-02 2.951824e-02 -4.359065e-02 -3.949407e-02 6.581226e-02 > Electronic dipole moment: 6 8.827063e-02 -5.749262e-03 1.362047e-02 8.950014e-02 2.243616e-01 -1.461317e-02 3.461978e-02 2.274867e-01 > Electronic dipole moment: 7 1.801770e-02 -2.007258e-02 8.812045e-04 2.698745e-02 4.579644e-02 -5.101942e-02 2.239799e-03 6.859528e-02 > Electronic dipole moment: 8 3.562802e-04 -3.224369e-02 2.438240e-02 4.042627e-02 9.055740e-04 -8.195529e-02 6.197389e-02 1.027534e-01 > Electronic dipole moment: 9 -1.300434e-02 -5.773927e-02 4.551014e-02 7.465995e-02 -3.305375e-02 -1.467586e-01 1.156753e-01 1.897667e-01 > Electronic dipole moment: 10 3.562417e-02 1.693226e-02 -8.656867e-03 4.038223e-02 9.054764e-02 4.303752e-02 -2.200357e-02 1.026414e-01 > Electronic dipole moment: 11 -1.143888e-02 -4.292080e-02 1.411463e-02 4.660757e-02 -2.907473e-02 -1.090938e-01 3.587582e-02 1.184647e-01 > Electronic dipole moment: 12 2.905956e-02 -1.784522e-02 -1.193019e-02 3.612809e-02 7.386204e-02 -4.535803e-02 -3.032353e-02 9.182848e-02 > Electronic dipole moment: 13 1.524807e-02 -2.292367e-02 1.143591e-02 2.981239e-02 3.875672e-02 -5.826618e-02 2.906720e-02 7.577555e-02 > Electronic dipole moment: 14 1.021914e-01 5.502794e-02 -2.185162e-02 1.181044e-01 2.597448e-01 1.398671e-01 -5.554129e-02 3.001916e-01 > Electronic dipole moment: 15 3.666170e-02 -2.128011e-03 -1.197267e-04 3.672361e-02 9.318477e-02 -5.408865e-03 -3.043149e-04 9.334212e-02 > Electronic dipole moment: 16 -3.929247e-02 -4.818196e-02 6.730214e-03 6.253555e-02 -9.987152e-02 -1.224664e-01 1.710650e-02 1.589496e-01 > Electronic dipole moment: 17 1.772115e-03 -4.295082e-02 1.385172e-02 4.516396e-02 4.504269e-03 -1.091701e-01 3.520756e-02 1.147954e-01 > Electronic dipole moment: 18 -2.107343e-02 -6.900914e-02 -1.159527e-01 1.365700e-01 -5.356333e-02 -1.754038e-01 -2.947223e-01 3.471265e-01 > Electronic dipole moment: 19 1.023257e-01 6.596210e-02 1.719575e-02 1.229522e-01 2.600861e-01 1.676590e-01 4.370725e-02 3.125134e-01 > Electronic dipole moment: 20 -2.401394e-03 -5.375487e-02 4.405389e-02 6.954206e-02 -6.103737e-03 -1.366313e-01 1.119739e-01 1.767583e-01 > Electronic dipole moment: 21 3.687058e-02 2.908254e-02 -3.804977e-03 4.711382e-02 9.371570e-02 7.392045e-02 -9.671289e-03 1.197514e-01 > Electronic dipole moment: 22 -7.724528e-02 -7.922511e-02 4.865858e-02 1.208764e-01 -1.963380e-01 -2.013702e-01 1.236778e-01 3.072373e-01 > Electronic dipole moment: 23 1.619482e-03 -4.026357e-02 3.405804e-02 5.276104e-02 4.116314e-03 -1.023398e-01 8.656692e-02 1.341052e-01 > Electronic dipole moment: 24 -1.083615e-01 -5.774628e-02 -3.246120e-02 1.270062e-01 -2.754275e-01 -1.467764e-01 -8.250815e-02 3.228176e-01 > Electronic dipole moment: 25 -3.253726e-02 -3.538767e-02 -9.118674e-03 4.892965e-02 -8.270148e-02 -8.994650e-02 -2.317736e-02 1.243668e-01 > Electronic dipole moment: 26 -4.481024e-02 -3.048209e-02 -3.171829e-02 6.279463e-02 -1.138963e-01 -7.747775e-02 -8.061987e-02 1.596081e-01 > Electronic dipole moment: 27 2.035649e-02 -1.475927e-02 -8.304807e-03 2.648004e-02 5.174106e-02 -3.751433e-02 -2.110872e-02 6.730557e-02 > Electronic dipole moment: 28 -6.794944e-02 -7.134133e-02 -1.061309e-01 1.448119e-01 -1.727103e-01 -1.813316e-01 -2.697579e-01 3.680752e-01 > Electronic dipole moment: 29 3.692264e-02 2.284378e-02 -2.102500e-02 4.824076e-02 9.384802e-02 5.806311e-02 -5.344023e-02 1.226158e-01 > Electronic dipole moment: 30 1.600021e-02 -1.232138e-02 -6.493803e-02 6.800567e-02 4.066848e-02 -3.131782e-02 -1.650560e-01 1.728532e-01 > Electronic dipole moment: 31 -5.495472e-02 -6.486020e-02 6.490891e-02 1.069581e-01 -1.396810e-01 -1.648582e-01 1.649820e-01 2.718604e-01 > Electronic dipole moment: 32 7.537289e-02 4.940372e-02 1.315142e-02 9.107557e-02 1.915788e-01 1.255718e-01 3.342758e-02 2.314911e-01 > Electronic dipole moment: 33 -4.553651e-04 -2.724224e-02 4.328564e-02 5.114678e-02 -1.157423e-03 -6.924288e-02 1.100211e-01 1.300022e-01 > Electronic dipole moment: 34 -7.077643e-02 -2.671965e-02 9.769630e-03 7.628032e-02 -1.798958e-01 -6.791458e-02 2.483193e-02 1.938853e-01 > Electronic dipole moment: 35 2.739725e-02 3.055650e-02 7.692397e-04 4.104754e-02 6.963688e-02 7.766689e-02 1.955213e-03 1.043325e-01 > Electronic dipole moment: 36 -3.853513e-02 -4.764895e-02 -3.065415e-02 6.852048e-02 -9.794656e-02 -1.211116e-01 -7.791509e-02 1.741617e-01 > Electronic dipole moment: 37 3.484969e-02 -4.797322e-02 -4.801276e-03 5.948935e-02 8.857909e-02 -1.219358e-01 -1.220363e-02 1.512069e-01 > Electronic dipole moment: 38 3.343569e-02 -5.492340e-02 2.639974e-02 6.950879e-02 8.498507e-02 -1.396014e-01 6.710146e-02 1.766738e-01 > Electronic dipole moment: 39 6.170222e-03 -7.307005e-02 -1.288863e-01 1.482868e-01 1.568314e-02 -1.857256e-01 -3.275963e-01 3.769076e-01 > Electronic dipole moment: 40 7.241254e-02 -1.712121e-03 5.175887e-02 8.902521e-02 1.840544e-01 -4.351777e-03 1.315580e-01 2.262796e-01 > Electronic dipole moment: 41 6.247743e-02 -1.895718e-02 5.727963e-02 8.685482e-02 1.588018e-01 -4.818434e-02 1.455903e-01 2.207630e-01 > Electronic dipole moment: 42 4.692550e-02 1.453772e-02 -1.140551e-03 4.913908e-02 1.192728e-01 3.695121e-02 -2.898991e-03 1.248991e-01 > Electronic dipole moment: 43 -3.423230e-02 -8.065094e-02 2.810515e-02 9.201263e-02 -8.700984e-02 -2.049943e-01 7.143618e-02 2.338728e-01 > Electronic dipole moment: 44 -9.595440e-02 -6.587469e-02 -3.943147e-02 1.228884e-01 -2.438918e-01 -1.674368e-01 -1.002248e-01 3.123513e-01 > Electronic dipole moment: 45 -1.988613e-02 -6.486932e-02 -1.475525e-02 6.943489e-02 -5.054552e-02 -1.648814e-01 -3.750412e-02 1.764859e-01 > Electronic dipole moment: 46 -5.268206e-02 -9.376656e-02 -1.373889e-01 1.744800e-01 -1.339045e-01 -2.383309e-01 -3.492078e-01 4.434840e-01 > Electronic dipole moment: 47 8.839620e-02 4.886006e-02 1.660926e-02 1.023575e-01 2.246808e-01 1.241899e-01 4.221654e-02 2.601669e-01 > Electronic dipole moment: 48 -4.475998e-02 -8.802944e-02 6.075315e-02 1.159465e-01 -1.137686e-01 -2.237486e-01 1.544191e-01 2.947066e-01 > Electronic dipole moment: 49 -2.231659e-02 -1.216281e-02 -8.981238e-03 2.695601e-02 -5.672311e-02 -3.091479e-02 -2.282804e-02 6.851536e-02 < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569558e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 7.716439e-02 1.176130e-01 1.419108e+00 1.426063e+00 1.961323e-01 2.989424e-01 3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735378e-01 1.325310e+00 7.910077e-01 3.244568e+00 -4.410891e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495388e-02 2.200107e-01 1.480542e-01 2.816753e-01 2.413487e-01 5.592115e-01 3.763163e-01 7.159474e-01 < Transition dipole moment: 0 -> 5 1.034968e-03 6.575988e-02 -9.075252e-02 1.120779e-01 2.630628e-03 1.671450e-01 -2.306699e-01 2.848736e-01 < Transition dipole moment: 0 -> 6 4.898917e-02 1.435253e-02 -9.646272e-01 9.659770e-01 1.245181e-01 3.648050e-02 -2.451838e+00 2.455269e+00 < Transition dipole moment: 0 -> 7 2.436936e-01 -3.809627e-01 -6.115430e-01 7.605945e-01 6.194074e-01 -9.683107e-01 -1.554388e+00 1.933239e+00 < Transition dipole moment: 0 -> 8 9.521720e-01 -1.047705e+00 1.504152e-01 1.423707e+00 2.420180e+00 -2.663001e+00 3.823174e-01 3.618703e+00 < Transition dipole moment: 0 -> 9 1.427014e+00 3.302498e-01 -4.739407e-02 1.465497e+00 3.627109e+00 8.394114e-01 -1.204637e-01 3.724922e+00 < Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Transition dipole moment: 0 -> 11 -5.417606e-02 4.936267e-01 -4.934748e-02 4.990366e-01 -1.377018e-01 1.254674e+00 -1.254288e-01 1.268425e+00 < Transition dipole moment: 0 -> 12 1.535774e-02 -1.256363e-01 -1.739739e-02 1.277615e-01 3.903548e-02 -3.193357e-01 -4.421978e-02 3.247375e-01 < Transition dipole moment: 0 -> 13 -2.092582e-02 4.809696e-02 2.433399e-01 2.489288e-01 -5.318815e-02 1.222503e-01 6.185085e-01 6.327139e-01 < Transition dipole moment: 0 -> 14 4.077222e-03 3.048227e-02 -9.843869e-03 3.229078e-02 1.036327e-02 7.747823e-02 -2.502063e-02 8.207499e-02 < Transition dipole moment: 0 -> 15 -3.342615e-03 9.165994e-03 1.720088e-02 1.977520e-02 -8.496082e-03 2.329764e-02 4.372028e-02 5.026357e-02 < Transition dipole moment: 0 -> 16 -2.231789e-02 -1.476656e-02 -3.088020e-01 3.099594e-01 -5.672644e-02 -3.753286e-02 -7.848966e-01 7.878384e-01 < Transition dipole moment: 0 -> 17 -6.797693e-02 -3.471580e-01 3.087155e-02 3.550952e-01 -1.727802e-01 -8.823877e-01 7.846766e-02 9.025620e-01 < Transition dipole moment: 0 -> 18 -9.521141e-03 -5.007546e-02 -1.463069e-02 5.303076e-02 -2.420033e-02 -1.272792e-01 -3.718752e-02 1.347908e-01 < Transition dipole moment: 0 -> 19 2.317688e-03 5.690626e-03 -7.753014e-03 9.892630e-03 5.890978e-03 1.446413e-02 -1.970620e-02 2.514456e-02 < Transition dipole moment: 0 -> 20 1.050038e-01 -8.636483e-02 -2.220228e-02 1.377593e-01 2.668931e-01 -2.195175e-01 -5.643258e-02 3.501493e-01 < Transition dipole moment: 0 -> 21 4.086002e-03 4.600984e-03 3.227755e-04 6.161871e-03 1.038558e-02 1.169454e-02 8.204137e-04 1.566192e-02 < Transition dipole moment: 0 -> 22 -6.759342e-03 -1.087278e-03 -5.920763e-03 9.051315e-03 -1.718054e-02 -2.763585e-03 -1.504908e-02 2.300615e-02 < Transition dipole moment: 0 -> 23 -1.144509e-02 8.449389e-04 -1.294735e-03 1.154904e-02 -2.909053e-02 2.147621e-03 -3.290889e-03 2.935475e-02 < Transition dipole moment: 0 -> 24 -2.576324e-03 -3.273641e-04 1.185188e-02 1.213308e-02 -6.548364e-03 -8.320766e-04 3.012448e-02 3.083922e-02 < Transition dipole moment: 0 -> 25 -1.906581e-03 1.860537e-02 -2.413211e-02 3.053119e-02 -4.846046e-03 4.729015e-02 -6.133771e-02 7.760256e-02 < Transition dipole moment: 0 -> 26 -2.008159e-03 -3.554138e-04 1.223550e-02 1.240429e-02 -5.104232e-03 -9.033718e-04 3.109954e-02 3.152857e-02 < Transition dipole moment: 0 -> 27 2.833698e-03 1.887461e-02 -6.952116e-03 2.031287e-02 7.202544e-03 4.797450e-02 -1.767052e-02 5.163019e-02 < Transition dipole moment: 0 -> 28 2.006177e-01 -3.607689e-01 -9.243246e-02 4.230194e-01 5.099195e-01 -9.169833e-01 -2.349399e-01 1.075208e+00 < Transition dipole moment: 0 -> 29 2.019499e-02 -3.102040e-02 2.147516e-01 2.179182e-01 5.133055e-02 -7.884600e-02 5.458443e-01 5.538930e-01 < Transition dipole moment: 0 -> 30 -1.127425e-02 8.525602e-03 -7.079134e-01 7.080545e-01 -2.865629e-02 2.166992e-02 -1.799337e+00 1.799695e+00 < Transition dipole moment: 0 -> 31 -1.619499e-02 3.741341e-03 4.742076e-02 5.024942e-02 -4.116357e-02 9.509541e-03 1.205316e-01 1.277213e-01 < Transition dipole moment: 0 -> 32 -1.149271e-01 -3.516465e-01 -2.388814e-02 3.707212e-01 -2.921157e-01 -8.937965e-01 -6.071761e-02 9.422794e-01 < Transition dipole moment: 0 -> 33 -2.618360e-02 -6.941617e-02 4.300672e-02 8.575408e-02 -6.655209e-02 -1.764383e-01 1.093122e-01 2.179652e-01 < Transition dipole moment: 0 -> 34 7.654032e-04 -5.908720e-02 5.238075e-01 5.271302e-01 1.945461e-03 -1.501847e-01 1.331386e+00 1.339831e+00 < Transition dipole moment: 0 -> 35 3.886278e-02 7.294279e-01 2.199567e-02 7.307935e-01 9.877936e-02 1.854021e+00 5.590743e-02 1.857492e+00 < Transition dipole moment: 0 -> 36 6.171045e-03 -9.241702e-04 -1.953657e-03 6.538552e-03 1.568523e-02 -2.349007e-03 -4.965701e-03 1.661934e-02 < Transition dipole moment: 0 -> 37 8.289905e-03 1.558121e-03 -5.811597e-04 8.455058e-03 2.107084e-02 3.960349e-03 -1.477161e-03 2.149062e-02 < Transition dipole moment: 0 -> 38 -1.195490e-02 6.250971e-03 3.444672e-03 1.392336e-02 -3.038634e-02 1.588839e-02 8.755485e-03 3.538967e-02 < Transition dipole moment: 0 -> 39 -2.027025e-02 5.545523e-03 9.946594e-02 1.016617e-01 -5.152186e-02 1.409532e-02 2.528173e-01 2.583984e-01 < Transition dipole moment: 0 -> 40 -8.148966e-02 8.242127e-02 -5.051776e-03 1.160144e-01 -2.071261e-01 2.094940e-01 -1.284034e-02 2.948794e-01 < Transition dipole moment: 0 -> 41 -1.723190e-02 -2.688134e-02 -4.775232e-03 3.228541e-02 -4.379913e-02 -6.832555e-02 -1.213743e-02 8.206134e-02 < Transition dipole moment: 0 -> 42 8.340481e-01 -1.082416e-02 -7.351976e-04 8.341187e-01 2.119939e+00 -2.751228e-02 -1.868686e-03 2.120119e+00 < Transition dipole moment: 0 -> 43 7.419896e-01 -4.785395e-03 2.920768e-03 7.420107e-01 1.885950e+00 -1.216326e-02 7.423854e-03 1.886004e+00 < Transition dipole moment: 0 -> 44 -2.536515e-02 1.092614e-03 4.688362e-02 5.331659e-02 -6.447180e-02 2.777149e-03 1.191663e-01 1.355173e-01 < Transition dipole moment: 0 -> 45 -9.279216e-02 5.450295e-02 -4.157132e-03 1.076951e-01 -2.358542e-01 1.385327e-01 -1.056638e-02 2.737337e-01 < Transition dipole moment: 0 -> 46 9.919452e-03 -8.278031e-04 -2.567960e-03 1.027984e-02 2.521274e-02 -2.104066e-03 -6.527105e-03 2.612876e-02 < Transition dipole moment: 0 -> 47 4.892161e-02 5.852725e-04 -9.462084e-04 4.893426e-02 1.243464e-01 1.487615e-03 -2.405022e-03 1.243785e-01 < Transition dipole moment: 0 -> 48 7.957965e-01 -1.826851e-03 2.798816e-03 7.958035e-01 2.022713e+00 -4.643392e-03 7.113881e-03 2.022731e+00 < Transition dipole moment: 0 -> 49 -5.630832e-03 6.751657e-03 2.284936e-03 9.083616e-03 -1.431215e-02 1.716100e-02 5.807728e-03 2.308825e-02 > Transition dipole moment: 0 -> 1 -6.400453e-01 -2.929269e-01 -6.167485e-02 7.065889e-01 -1.626833e+00 -7.445459e-01 -1.567619e-01 1.795970e+00 > Transition dipole moment: 0 -> 2 7.721620e-02 1.174887e-01 1.418943e+00 1.425891e+00 1.962641e-01 2.986265e-01 3.606594e+00 3.624254e+00 > Transition dipole moment: 0 -> 3 3.115228e-01 1.276383e+00 -1.732660e-01 1.325225e+00 7.918121e-01 3.244242e+00 -4.403984e-01 3.368386e+00 > Transition dipole moment: 0 -> 4 9.486354e-02 2.194997e-01 1.476671e-01 2.810423e-01 2.411191e-01 5.579127e-01 3.753324e-01 7.143385e-01 > Transition dipole moment: 0 -> 5 9.182926e-04 6.566648e-02 -9.064942e-02 1.119386e-01 2.334067e-03 1.669076e-01 -2.304079e-01 2.845196e-01 > Transition dipole moment: 0 -> 6 4.902392e-02 1.436556e-02 -9.651828e-01 9.665338e-01 1.246064e-01 3.651363e-02 -2.453251e+00 2.456684e+00 > Transition dipole moment: 0 -> 7 2.444492e-01 -3.816455e-01 -6.111875e-01 7.608934e-01 6.213279e-01 -9.700463e-01 -1.553484e+00 1.933999e+00 > Transition dipole moment: 0 -> 8 9.539133e-01 -1.047298e+00 1.506536e-01 1.424598e+00 2.424606e+00 -2.661965e+00 3.829234e-01 3.620967e+00 > Transition dipole moment: 0 -> 9 1.425681e+00 3.316745e-01 -4.748047e-02 1.464524e+00 3.623721e+00 8.430328e-01 -1.206833e-01 3.722449e+00 > Transition dipole moment: 0 -> 10 2.248017e-04 -6.897093e-02 3.482795e-03 6.905917e-02 5.713890e-04 -1.753066e-01 8.852383e-03 1.755309e-01 > Transition dipole moment: 0 -> 11 -5.408968e-02 4.936618e-01 -4.931740e-02 4.990590e-01 -1.374823e-01 1.254763e+00 -1.253523e-01 1.268482e+00 > Transition dipole moment: 0 -> 12 1.532789e-02 -1.255055e-01 -1.738589e-02 1.276278e-01 3.895961e-02 -3.190032e-01 -4.419054e-02 3.243975e-01 > Transition dipole moment: 0 -> 13 -2.089945e-02 4.808672e-02 2.433503e-01 2.489348e-01 -5.312111e-02 1.222243e-01 6.185350e-01 6.327292e-01 > Transition dipole moment: 0 -> 14 4.070751e-03 3.044298e-02 -9.834440e-03 3.224999e-02 1.034682e-02 7.737834e-02 -2.499666e-02 8.197132e-02 > Transition dipole moment: 0 -> 15 -3.340166e-03 9.157861e-03 1.713227e-02 1.971136e-02 -8.489856e-03 2.327697e-02 4.354590e-02 5.010130e-02 > Transition dipole moment: 0 -> 16 -2.230575e-02 -1.474139e-02 -3.087336e-01 3.098891e-01 -5.669557e-02 -3.746887e-02 -7.847226e-01 7.876598e-01 > Transition dipole moment: 0 -> 17 -6.796846e-02 -3.470978e-01 3.084576e-02 3.550325e-01 -1.727586e-01 -8.822348e-01 7.840213e-02 9.024027e-01 > Transition dipole moment: 0 -> 18 -9.520005e-03 -5.005817e-02 -1.463976e-02 5.301673e-02 -2.419744e-02 -1.272352e-01 -3.721056e-02 1.347551e-01 > Transition dipole moment: 0 -> 19 2.323815e-03 5.702934e-03 -7.743996e-03 9.894091e-03 5.906549e-03 1.449542e-02 -1.968328e-02 2.514828e-02 > Transition dipole moment: 0 -> 20 1.049969e-01 -8.636533e-02 -2.219534e-02 1.377532e-01 2.668756e-01 -2.195188e-01 -5.641494e-02 3.501339e-01 > Transition dipole moment: 0 -> 21 4.087397e-03 4.602080e-03 3.218314e-04 6.163565e-03 1.038913e-02 1.169732e-02 8.180140e-04 1.566622e-02 > Transition dipole moment: 0 -> 22 -6.761789e-03 -1.087454e-03 -5.914500e-03 9.049069e-03 -1.718676e-02 -2.764032e-03 -1.503316e-02 2.300045e-02 > Transition dipole moment: 0 -> 23 -1.144399e-02 8.497514e-04 -1.294724e-03 1.154831e-02 -2.908774e-02 2.159853e-03 -3.290860e-03 2.935287e-02 > Transition dipole moment: 0 -> 24 -2.576798e-03 -3.224870e-04 1.183034e-02 1.211201e-02 -6.549569e-03 -8.196803e-04 3.006973e-02 3.078566e-02 > Transition dipole moment: 0 -> 25 -1.904168e-03 1.858725e-02 -2.413711e-02 3.052395e-02 -4.839912e-03 4.724408e-02 -6.135042e-02 7.758416e-02 > Transition dipole moment: 0 -> 26 -2.003973e-03 -3.663411e-04 1.225239e-02 1.242059e-02 -5.093592e-03 -9.311463e-04 3.114246e-02 3.157000e-02 > Transition dipole moment: 0 -> 27 2.830321e-03 1.887976e-02 -6.952304e-03 2.031725e-02 7.193959e-03 4.798758e-02 -1.767100e-02 5.164131e-02 > Transition dipole moment: 0 -> 28 2.006258e-01 -3.607604e-01 -9.232360e-02 4.229923e-01 5.099401e-01 -9.169617e-01 -2.346632e-01 1.075139e+00 > Transition dipole moment: 0 -> 29 2.018756e-02 -3.099639e-02 2.147616e-01 2.179240e-01 5.131166e-02 -7.878497e-02 5.458697e-01 5.539076e-01 > Transition dipole moment: 0 -> 30 -1.125883e-02 8.479398e-03 -7.079124e-01 7.080527e-01 -2.861710e-02 2.155248e-02 -1.799334e+00 1.799691e+00 > Transition dipole moment: 0 -> 31 -1.622193e-02 3.597048e-03 4.747698e-02 5.030063e-02 -4.123203e-02 9.142787e-03 1.206745e-01 1.278515e-01 > Transition dipole moment: 0 -> 32 -1.149210e-01 -3.516366e-01 -2.384637e-02 3.707071e-01 -2.921002e-01 -8.937712e-01 -6.061143e-02 9.422437e-01 > Transition dipole moment: 0 -> 33 -2.618866e-02 -6.949272e-02 4.296583e-02 8.579712e-02 -6.656494e-02 -1.766329e-01 1.092083e-01 2.180746e-01 > Transition dipole moment: 0 -> 34 7.623947e-04 -5.911243e-02 5.238113e-01 5.271367e-01 1.937814e-03 -1.502488e-01 1.331396e+00 1.339848e+00 > Transition dipole moment: 0 -> 35 3.886158e-02 7.294224e-01 2.204252e-02 7.307894e-01 9.877629e-02 1.854007e+00 5.602650e-02 1.857482e+00 > Transition dipole moment: 0 -> 36 6.164267e-03 -9.217932e-04 -1.954372e-03 6.532033e-03 1.566801e-02 -2.342965e-03 -4.967519e-03 1.660278e-02 > Transition dipole moment: 0 -> 37 8.292638e-03 1.558647e-03 -5.780884e-04 8.457624e-03 2.107779e-02 3.961687e-03 -1.469354e-03 2.149714e-02 > Transition dipole moment: 0 -> 38 -1.193362e-02 6.249678e-03 3.444626e-03 1.390450e-02 -3.033223e-02 1.588510e-02 8.755368e-03 3.534172e-02 > Transition dipole moment: 0 -> 39 -2.024954e-02 5.538160e-03 9.947218e-02 1.016633e-01 -5.146920e-02 1.407660e-02 2.528331e-01 2.584024e-01 > Transition dipole moment: 0 -> 40 -8.146831e-02 8.243073e-02 -5.043885e-03 1.160058e-01 -2.070718e-01 2.095181e-01 -1.282028e-02 2.948575e-01 > Transition dipole moment: 0 -> 41 -1.715975e-02 -2.687562e-02 -4.771519e-03 3.224164e-02 -4.361574e-02 -6.831103e-02 -1.212799e-02 8.195009e-02 > Transition dipole moment: 0 -> 42 8.340553e-01 -1.082202e-02 -7.346473e-04 8.341258e-01 2.119958e+00 -2.750683e-02 -1.867288e-03 2.120137e+00 > Transition dipole moment: 0 -> 43 7.419863e-01 -4.784854e-03 2.920320e-03 7.420075e-01 1.885942e+00 -1.216189e-02 7.422715e-03 1.885995e+00 > Transition dipole moment: 0 -> 44 -2.534397e-02 1.087961e-03 4.688106e-02 5.330417e-02 -6.441796e-02 2.765320e-03 1.191598e-01 1.354857e-01 > Transition dipole moment: 0 -> 45 -9.279123e-02 5.450092e-02 -4.152448e-03 1.076931e-01 -2.358518e-01 1.385275e-01 -1.055447e-02 2.737286e-01 > Transition dipole moment: 0 -> 46 9.884826e-03 -8.288142e-04 -2.566919e-03 1.024626e-02 2.512473e-02 -2.106636e-03 -6.524459e-03 2.604339e-02 > Transition dipole moment: 0 -> 47 4.895910e-02 5.864669e-04 -9.468219e-04 4.897176e-02 1.244416e-01 1.490651e-03 -2.406582e-03 1.244738e-01 > Transition dipole moment: 0 -> 48 7.958064e-01 -1.826861e-03 2.797722e-03 7.958134e-01 2.022739e+00 -4.643418e-03 7.111101e-03 2.022756e+00 > Transition dipole moment: 0 -> 49 -5.612987e-03 6.751909e-03 2.285661e-03 9.072935e-03 -1.426679e-02 1.716164e-02 5.809571e-03 2.306110e-02 < Core kinetic: 5.923432e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 > Core kinetic: 3.117186e-06 8.482363e-05 > Core repulsion: 2.193274e+01 5.968249e+02 < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983714e-07 8.119164e-06 > (inc. core rep.): -1.216942e+01 -3.311495e+02 > Total: -1.216942e+01 -3.311494e+02 > Error: 1.280983e-01 3.485760e+00 < Atom coordinates: 0 C 7.725357e-06 3.779300e-02 -7.257540e-08 4.088083e-06 1.999920e-02 -3.840525e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.329009e-07 1.860009e+00 -1.040115e+00 -1.232459e-07 > Atom coordinates: 0 C -1.387638e-05 3.779383e-02 -2.091037e-06 -7.343062e-06 1.999963e-02 -1.106529e-06 > Atom coordinates: 1 C 2.822878e+00 -2.834488e-02 3.778017e-03 1.493803e+00 -1.499946e-02 1.999241e-03 > Atom coordinates: 2 H -6.613885e-01 1.967417e+00 1.897100e-03 -3.499917e-01 1.041112e+00 1.003902e-03 > Atom coordinates: 3 H -6.955864e-01 -9.836030e-01 -1.738535e+00 -3.680885e-01 -5.205003e-01 -9.199930e-01 > Atom coordinates: 4 H -6.991727e-01 -9.841806e-01 1.703795e+00 -3.699862e-01 -5.208059e-01 9.016097e-01 > Atom coordinates: 5 H 3.499596e+00 9.826631e-01 -1.702089e+00 1.851907e+00 5.200029e-01 -9.007067e-01 > Atom coordinates: 6 H 3.458212e+00 9.902221e-01 1.719665e+00 1.830007e+00 5.240030e-01 9.100077e-01 > Atom coordinates: 7 H 3.514908e+00 -1.965531e+00 1.251530e-06 1.860009e+00 -1.040114e+00 6.622809e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965588e-04 7.459748e-01 2.121214e-03 5.273562e-04 < Atom momenta: 0 C 1.963514e-03 -3.858890e-04 -1.844700e-05 1.636072e-01 -3.215370e-02 -1.537072e-03 < Atom momenta: 1 C -2.067057e-03 1.834118e-04 -4.736438e-06 -1.722348e-01 1.528255e-02 -3.946575e-04 < Atom momenta: 2 H -4.307957e-04 7.074282e-04 -2.065751e-05 -3.589549e-02 5.894552e-02 -1.721260e-03 < Atom momenta: 3 H -3.014204e-04 -1.770052e-04 -2.454377e-04 -2.511546e-02 -1.474873e-02 -2.045077e-02 < Atom momenta: 4 H -3.518741e-04 -2.346295e-04 2.905647e-04 -2.931945e-02 -1.955020e-02 2.421092e-02 < Atom momenta: 5 H 3.992191e-04 2.494104e-04 -4.116200e-04 3.326441e-02 2.078179e-02 -3.429769e-02 < Atom momenta: 6 H 4.127022e-04 2.589296e-04 4.152996e-04 3.438787e-02 2.157497e-02 3.460429e-02 < Atom momenta: 7 H 3.757121e-04 -6.016562e-04 -4.965671e-06 3.130572e-02 -5.013221e-02 -4.137580e-04 > Atom momenta: 0 C -7.816262e-04 -2.814903e-04 -2.749999e-04 -6.512798e-02 -2.345481e-02 -2.291400e-02 > Atom momenta: 1 C -4.000341e-04 3.584886e-04 -1.847627e-04 -3.333232e-02 2.987059e-02 -1.539511e-02 > Atom momenta: 2 H -4.870033e-05 6.004454e-04 6.831075e-05 -4.057891e-03 5.003132e-02 5.691903e-03 > Atom momenta: 3 H 8.127978e-05 -9.367385e-05 1.900570e-05 6.772531e-03 -7.805251e-03 1.583625e-03 > Atom momenta: 4 H 1.013361e-04 -2.363476e-04 3.413996e-04 8.443702e-03 -1.969336e-02 2.844668e-02 > Atom momenta: 5 H 3.331216e-04 4.550109e-05 -3.417466e-04 2.775692e-02 3.791318e-03 -2.847559e-02 > Atom momenta: 6 H 3.372908e-04 1.891291e-04 3.619322e-04 2.810431e-02 1.575894e-02 3.015752e-02 > Atom momenta: 7 H 3.773324e-04 -5.820524e-04 1.086091e-05 3.144073e-02 -4.849875e-02 9.049715e-04 < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 > Energy of MO: 0 occ -1.235246e+00 -3.361303e+01 > Energy of MO: 1 occ -8.656307e-01 -2.355520e+01 > Energy of MO: 2 occ -5.570974e-01 -1.515951e+01 > Energy of MO: 3 occ -5.516880e-01 -1.501232e+01 > Energy of MO: 4 occ -4.786046e-01 -1.302360e+01 > Energy of MO: 5 occ -4.379898e-01 -1.191840e+01 > Energy of MO: 6 occ -4.317716e-01 -1.174920e+01 > Energy of MO: 7 unocc 1.524651e-01 4.148820e+00 > Energy of MO: 8 unocc 1.566445e-01 4.262549e+00 > Energy of MO: 9 unocc 1.686414e-01 4.589002e+00 > Energy of MO: 10 unocc 1.840892e-01 5.009362e+00 > Energy of MO: 11 unocc 1.861062e-01 5.064247e+00 > Energy of MO: 12 unocc 1.890080e-01 5.143210e+00 > Energy of MO: 13 unocc 1.950621e-01 5.307951e+00 < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 > Electronic energy(SCF): -1.246036e+01 -3.390663e+02 < Core repulsion energy: 2.193232e+01 5.968136e+02 > Core repulsion energy: 2.193242e+01 5.968163e+02 < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 > Total Dipole moment(SCF): -1.968236e-02 -3.315842e-02 -1.354418e-02 4.086956e-02 -5.002758e-02 -8.428032e-02 -3.442587e-02 1.038801e-01 < Electronic Dipole moment(SCF): 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 > Electronic Dipole moment(SCF): 7.857269e-03 -2.181324e-02 5.429195e-04 2.319157e-02 1.997119e-02 -5.544374e-02 1.379964e-03 5.894710e-02 < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 > Core Dipole moment: -2.753963e-02 -1.134518e-02 -1.408710e-02 3.294830e-02 -6.999877e-02 -2.883658e-02 -3.580583e-02 8.374625e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164424e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148325e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498319e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945393e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030877e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042984e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030003e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579907e-02 < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189233e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) < Excitation energies: 5 3.178889e-01 8.650267e+00 5.944343e-01 (5 -> 13) < Excitation energies: 6 3.183233e-01 8.662088e+00 7.450706e-01 (6 -> 8) < Excitation energies: 7 3.240241e-01 8.817215e+00 6.166590e-01 (6 -> 9) < Excitation energies: 8 3.258179e-01 8.866027e+00 7.447055e-01 (5 -> 9) < Excitation energies: 9 3.279815e-01 8.924901e+00 5.169671e-01 (4 -> 11) < Excitation energies: 10 3.316346e-01 9.024308e+00 5.459273e-01 (5 -> 13) < Excitation energies: 11 3.426727e-01 9.324672e+00 -4.964447e-01 (5 -> 8) < Excitation energies: 12 3.447128e-01 9.380187e+00 5.708286e-01 (5 -> 10) < Excitation energies: 13 3.471992e-01 9.447847e+00 -4.824037e-01 (4 -> 7) < Excitation energies: 14 3.617709e-01 9.844365e+00 6.477578e-01 (5 -> 12) < Excitation energies: 15 3.643072e-01 9.913383e+00 8.032561e-01 (6 -> 13) < Excitation energies: 16 3.679770e-01 1.001324e+01 8.142453e-01 (4 -> 7) < Excitation energies: 17 3.757796e-01 1.022557e+01 7.786647e-01 (4 -> 8) < Excitation energies: 18 3.784483e-01 1.029818e+01 8.944731e-01 (4 -> 10) < Excitation energies: 19 3.823093e-01 1.040325e+01 -7.316932e-01 (4 -> 12) < Excitation energies: 20 3.928183e-01 1.068922e+01 -7.017550e-01 (4 -> 9) < Excitation energies: 21 4.089533e-01 1.112827e+01 8.026841e-01 (4 -> 13) < Excitation energies: 22 4.275086e-01 1.163319e+01 7.180880e-01 (3 -> 9) < Excitation energies: 23 4.326297e-01 1.177255e+01 7.216475e-01 (2 -> 9) < Excitation energies: 24 4.607491e-01 1.253772e+01 9.191178e-01 (3 -> 7) < Excitation energies: 25 4.644756e-01 1.263913e+01 7.506641e-01 (3 -> 8) < Excitation energies: 26 4.662804e-01 1.268824e+01 7.811443e-01 (2 -> 7) < Excitation energies: 27 4.714874e-01 1.282993e+01 8.795429e-01 (2 -> 8) < Excitation energies: 28 4.831632e-01 1.314765e+01 8.567925e-01 (3 -> 10) < Excitation energies: 29 4.870405e-01 1.325315e+01 6.563575e-01 (3 -> 12) < Excitation energies: 30 4.898048e-01 1.332837e+01 7.118572e-01 (2 -> 10) < Excitation energies: 31 4.946482e-01 1.346017e+01 5.872656e-01 (3 -> 11) < Excitation energies: 32 4.949104e-01 1.346731e+01 6.738796e-01 (2 -> 12) < Excitation energies: 33 5.002712e-01 1.361318e+01 5.510485e-01 (2 -> 11) < Excitation energies: 34 5.061973e-01 1.377444e+01 9.110673e-01 (3 -> 13) < Excitation energies: 35 5.093968e-01 1.386150e+01 7.970821e-01 (2 -> 13) < Excitation energies: 36 7.535353e-01 2.050490e+01 9.839468e-01 (1 -> 7) < Excitation energies: 37 7.562870e-01 2.057978e+01 9.756861e-01 (1 -> 8) < Excitation energies: 38 7.648807e-01 2.081363e+01 8.705312e-01 (1 -> 9) < Excitation energies: 39 7.832738e-01 2.131414e+01 9.179494e-01 (1 -> 10) < Excitation energies: 40 7.868189e-01 2.141060e+01 -6.448150e-01 (1 -> 12) < Excitation energies: 41 7.887483e-01 2.146311e+01 5.921635e-01 (1 -> 12) < Excitation energies: 42 8.042010e-01 2.188360e+01 8.842294e-01 (1 -> 13) < Excitation energies: 43 1.073230e+00 2.920430e+01 7.702083e-01 (0 -> 9) < Excitation energies: 44 1.118257e+00 3.042956e+01 9.864592e-01 (0 -> 7) < Excitation energies: 45 1.122680e+00 3.054991e+01 9.484663e-01 (0 -> 8) < Excitation energies: 46 1.142665e+00 3.109375e+01 9.229475e-01 (0 -> 10) < Excitation energies: 47 1.147452e+00 3.122401e+01 -7.915913e-01 (0 -> 12) < Excitation energies: 48 1.151875e+00 3.134436e+01 6.448906e-01 (0 -> 11) < Excitation energies: 49 1.165961e+00 3.172767e+01 9.139642e-01 (0 -> 13) > Excitation energies: 1 2.909231e-01 7.916483e+00 7.073522e-01 (6 -> 7) > Excitation energies: 2 3.076085e-01 8.370521e+00 6.076613e-01 (6 -> 11) > Excitation energies: 3 3.114628e-01 8.475401e+00 5.191887e-01 (5 -> 11) > Excitation energies: 4 3.126486e-01 8.507670e+00 6.433262e-01 (6 -> 12) > Excitation energies: 5 3.178944e-01 8.650416e+00 5.944381e-01 (5 -> 13) > Excitation energies: 6 3.183302e-01 8.662275e+00 7.451174e-01 (6 -> 8) > Excitation energies: 7 3.240335e-01 8.817470e+00 6.160149e-01 (6 -> 9) > Excitation energies: 8 3.258171e-01 8.866006e+00 7.432126e-01 (5 -> 9) > Excitation energies: 9 3.279739e-01 8.924697e+00 5.161300e-01 (4 -> 11) > Excitation energies: 10 3.316370e-01 9.024374e+00 5.459569e-01 (5 -> 13) > Excitation energies: 11 3.426820e-01 9.324927e+00 -4.965731e-01 (5 -> 8) > Excitation energies: 12 3.447217e-01 9.380429e+00 5.711227e-01 (5 -> 10) > Excitation energies: 13 3.472095e-01 9.448126e+00 -4.826374e-01 (4 -> 7) > Excitation energies: 14 3.617793e-01 9.844595e+00 6.477850e-01 (5 -> 12) > Excitation energies: 15 3.643160e-01 9.913621e+00 8.032500e-01 (6 -> 13) > Excitation energies: 16 3.679767e-01 1.001324e+01 8.141063e-01 (4 -> 7) > Excitation energies: 17 3.757789e-01 1.022555e+01 7.784876e-01 (4 -> 8) > Excitation energies: 18 3.784425e-01 1.029803e+01 8.946195e-01 (4 -> 10) > Excitation energies: 19 3.823023e-01 1.040306e+01 -7.316184e-01 (4 -> 12) > Excitation energies: 20 3.928123e-01 1.068905e+01 -7.014763e-01 (4 -> 9) > Excitation energies: 21 4.089477e-01 1.112812e+01 8.026469e-01 (4 -> 13) > Excitation energies: 22 4.275069e-01 1.163315e+01 7.181858e-01 (3 -> 9) > Excitation energies: 23 4.326264e-01 1.177246e+01 7.217509e-01 (2 -> 9) > Excitation energies: 24 4.607615e-01 1.253806e+01 9.191104e-01 (3 -> 7) > Excitation energies: 25 4.644870e-01 1.263943e+01 7.505584e-01 (3 -> 8) > Excitation energies: 26 4.662915e-01 1.268854e+01 7.811047e-01 (2 -> 7) > Excitation energies: 27 4.714968e-01 1.283018e+01 8.794563e-01 (2 -> 8) > Excitation energies: 28 4.831719e-01 1.314788e+01 8.568678e-01 (3 -> 10) > Excitation energies: 29 4.870482e-01 1.325336e+01 6.562789e-01 (3 -> 12) > Excitation energies: 30 4.898127e-01 1.332859e+01 7.119528e-01 (2 -> 10) > Excitation energies: 31 4.946572e-01 1.346042e+01 5.872808e-01 (3 -> 11) > Excitation energies: 32 4.949165e-01 1.346747e+01 6.737794e-01 (2 -> 12) > Excitation energies: 33 5.002783e-01 1.361338e+01 5.513089e-01 (2 -> 11) > Excitation energies: 34 5.062039e-01 1.377462e+01 9.110825e-01 (3 -> 13) > Excitation energies: 35 5.094026e-01 1.386166e+01 7.970510e-01 (2 -> 13) > Excitation energies: 36 7.535517e-01 2.050535e+01 9.839464e-01 (1 -> 7) > Excitation energies: 37 7.563010e-01 2.058016e+01 9.756758e-01 (1 -> 8) > Excitation energies: 38 7.648842e-01 2.081373e+01 8.707073e-01 (1 -> 9) > Excitation energies: 39 7.832852e-01 2.131444e+01 9.180480e-01 (1 -> 10) > Excitation energies: 40 7.868293e-01 2.141089e+01 -6.449132e-01 (1 -> 12) > Excitation energies: 41 7.887609e-01 2.146345e+01 5.920695e-01 (1 -> 12) > Excitation energies: 42 8.042108e-01 2.188386e+01 8.842192e-01 (1 -> 13) > Excitation energies: 43 1.073229e+00 2.920428e+01 7.703050e-01 (0 -> 9) > Excitation energies: 44 1.118267e+00 3.042982e+01 9.864617e-01 (0 -> 7) > Excitation energies: 45 1.122688e+00 3.055014e+01 9.483817e-01 (0 -> 8) > Excitation energies: 46 1.142672e+00 3.109392e+01 9.230651e-01 (0 -> 10) > Excitation energies: 47 1.147457e+00 3.122415e+01 -7.915243e-01 (0 -> 12) > Excitation energies: 48 1.151881e+00 3.134453e+01 6.450684e-01 (0 -> 11) > Excitation energies: 49 1.165966e+00 3.172779e+01 9.139549e-01 (0 -> 13) < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353267e-02 -2.195102e-02 4.382127e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209701e-02 -2.153732e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269308e-02 -6.053312e-02 2.538421e-02 8.417349e-02 -1.339325e-01 -1.538599e-01 6.452023e-02 2.139477e-01 < Total dipole moment: 4 9.399910e-02 4.027709e-02 -1.052234e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674512e-02 2.613034e-01 < Total dipole moment: 5 -1.601586e-02 -2.852033e-02 -2.960059e-02 4.411476e-02 -4.070826e-02 -7.249147e-02 -7.523721e-02 1.121286e-01 < Total dipole moment: 6 6.059731e-02 -1.706635e-02 -5.271343e-04 6.295691e-02 1.540230e-01 -4.337834e-02 -1.339842e-03 1.600205e-01 < Total dipole moment: 7 -9.441871e-03 -3.136256e-02 -1.323711e-02 3.532676e-02 -2.399885e-02 -7.971569e-02 -3.364539e-02 8.979170e-02 < Total dipole moment: 8 -2.707812e-02 -4.337193e-02 1.010790e-02 5.212023e-02 -6.882573e-02 -1.102405e-01 2.569173e-02 1.324764e-01 < Total dipole moment: 9 -4.076274e-02 -6.926920e-02 3.168697e-02 8.639379e-02 -1.036086e-01 -1.760648e-01 8.054027e-02 2.195912e-01 < Total dipole moment: 10 8.092630e-03 5.578868e-03 -2.279549e-02 2.482436e-02 2.056942e-02 1.418007e-02 -5.794036e-02 6.309723e-02 < Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 < Total dipole moment: 12 1.455520e-03 -2.916702e-02 -2.598370e-02 3.908947e-02 3.699563e-03 -7.413519e-02 -6.604400e-02 9.935554e-02 < Total dipole moment: 13 -1.231819e-02 -3.423802e-02 -2.658861e-03 3.648355e-02 -3.130973e-02 -8.702439e-02 -6.758152e-03 9.273196e-02 < Total dipole moment: 14 7.458388e-02 4.371318e-02 -3.601197e-02 9.365073e-02 1.895734e-01 1.111078e-01 -9.153332e-02 2.380365e-01 < Total dipole moment: 15 9.148815e-03 -1.348210e-02 -1.421547e-02 2.162285e-02 2.325397e-02 -3.426809e-02 -3.613214e-02 5.495981e-02 < Total dipole moment: 16 -6.692054e-02 -5.949116e-02 -7.406434e-03 8.984661e-02 -1.700951e-01 -1.512115e-01 -1.882528e-02 2.283673e-01 < Total dipole moment: 17 -2.585351e-02 -5.427716e-02 -2.356837e-04 6.012046e-02 -6.571308e-02 -1.379588e-01 -5.990482e-04 1.528110e-01 < Total dipole moment: 18 -4.877663e-02 -8.038529e-02 -1.300761e-01 1.605015e-01 -1.239779e-01 -2.043191e-01 -3.306204e-01 4.079542e-01 < Total dipole moment: 19 7.479949e-02 5.472330e-02 3.018764e-03 9.272926e-02 1.901214e-01 1.390928e-01 7.672933e-03 2.356943e-01 < Total dipole moment: 20 -2.998199e-02 -6.503206e-02 2.991829e-02 7.760923e-02 -7.620663e-02 -1.652951e-01 7.604472e-02 1.972630e-01 < Total dipole moment: 21 9.329262e-03 1.771126e-02 -1.793734e-02 2.687884e-02 2.371262e-02 4.501754e-02 -4.559217e-02 6.831920e-02 < Total dipole moment: 22 -1.049161e-01 -9.056123e-02 3.463752e-02 1.428583e-01 -2.666702e-01 -2.301837e-01 8.803981e-02 3.631096e-01 < Total dipole moment: 23 -2.611435e-02 -5.157884e-02 2.003253e-02 6.118528e-02 -6.637607e-02 -1.311004e-01 5.091762e-02 1.555175e-01 < Total dipole moment: 24 -1.359946e-01 -6.907223e-02 -4.659095e-02 1.594874e-01 -3.456639e-01 -1.755641e-01 -1.184224e-01 4.053765e-01 < Total dipole moment: 25 -6.017926e-02 -4.668610e-02 -2.324946e-02 7.963462e-02 -1.529604e-01 -1.186643e-01 -5.909424e-02 2.024110e-01 < Total dipole moment: 26 -7.247545e-02 -4.178586e-02 -4.585221e-02 9.540007e-02 -1.842142e-01 -1.062091e-01 -1.165447e-01 2.424828e-01 < Total dipole moment: 27 -7.309635e-03 -2.603849e-02 -2.243872e-02 3.514157e-02 -1.857924e-02 -6.618327e-02 -5.703355e-02 8.932099e-02 < Total dipole moment: 28 -9.566075e-02 -8.270634e-02 -1.202701e-01 1.745171e-01 -2.431454e-01 -2.102186e-01 -3.056962e-01 4.435783e-01 < Total dipole moment: 29 9.280940e-03 1.157600e-02 -3.521076e-02 3.820913e-02 2.358980e-02 2.942326e-02 -8.949686e-02 9.711794e-02 < Total dipole moment: 30 -1.168316e-02 -2.359979e-02 -7.905327e-02 8.332387e-02 -2.969564e-02 -5.998469e-02 -2.009334e-01 2.117882e-01 < Total dipole moment: 31 -8.265335e-02 -7.623519e-02 5.085862e-02 1.234098e-01 -2.100839e-01 -1.937706e-01 1.292698e-01 3.136765e-01 < Total dipole moment: 32 4.784529e-02 3.826108e-02 -1.094677e-03 6.127218e-02 1.216106e-01 9.724998e-02 -2.782391e-03 1.557384e-01 < Total dipole moment: 33 -2.810148e-02 -3.853719e-02 2.916426e-02 5.590494e-02 -7.142685e-02 -9.795180e-02 7.412817e-02 1.420962e-01 < Total dipole moment: 34 -9.828491e-02 -3.808173e-02 -4.353969e-03 1.054945e-01 -2.498154e-01 -9.679413e-02 -1.106669e-02 2.681404e-01 < Total dipole moment: 35 -2.030520e-04 1.921270e-02 -1.335998e-02 2.340210e-02 -5.161069e-04 4.883382e-02 -3.395769e-02 5.948221e-02 < Total dipole moment: 36 -6.609741e-02 -5.894623e-02 -4.478909e-02 9.924509e-02 -1.680029e-01 -1.498264e-01 -1.138425e-01 2.522559e-01 < Total dipole moment: 37 7.286957e-03 -5.923649e-02 -1.893932e-02 6.261597e-02 1.852160e-02 -1.505642e-01 -4.813896e-02 1.591539e-01 < Total dipole moment: 38 5.814751e-03 -6.624714e-02 1.236606e-02 6.764181e-02 1.477963e-02 -1.683835e-01 3.143140e-02 1.719284e-01 < Total dipole moment: 39 -2.149047e-02 -8.441974e-02 -1.430291e-01 1.674689e-01 -5.462334e-02 -2.145736e-01 -3.635437e-01 4.256637e-01 < Total dipole moment: 40 4.486518e-02 -1.296466e-02 3.763557e-02 5.997835e-02 1.140359e-01 -3.295288e-02 9.566011e-02 1.524498e-01 < Total dipole moment: 41 3.496209e-02 -3.016326e-02 4.313457e-02 6.318830e-02 8.886478e-02 -7.666737e-02 1.096372e-01 1.606087e-01 < Total dipole moment: 42 1.944546e-02 3.189353e-03 -1.527454e-02 2.493210e-02 4.942543e-02 8.106528e-03 -3.882402e-02 6.337108e-02 < Total dipole moment: 43 -6.191142e-02 -9.195551e-02 1.408557e-02 1.117463e-01 -1.573632e-01 -2.337276e-01 3.580197e-02 2.840309e-01 < Total dipole moment: 44 -1.235827e-01 -7.716456e-02 -5.356061e-02 1.552282e-01 -3.141159e-01 -1.961328e-01 -1.361375e-01 3.945507e-01 < Total dipole moment: 45 -4.752732e-02 -7.613723e-02 -2.888110e-02 9.428596e-02 -1.208024e-01 -1.935216e-01 -7.340845e-02 2.396511e-01 < Total dipole moment: 46 -8.041408e-02 -1.051143e-01 -1.515130e-01 2.011757e-01 -2.043922e-01 -2.671740e-01 -3.851078e-01 5.113376e-01 < Total dipole moment: 47 6.084441e-02 3.769240e-02 2.418570e-03 7.161430e-02 1.546511e-01 9.580453e-02 6.147392e-03 1.820254e-01 < Total dipole moment: 48 -7.240729e-02 -9.930245e-02 4.665478e-02 1.314552e-01 -1.840410e-01 -2.524017e-01 1.185846e-01 3.341258e-01 < Total dipole moment: 49 -4.984420e-02 -2.350296e-02 -2.310708e-02 5.975592e-02 -1.266914e-01 -5.973857e-02 -5.873234e-02 1.518844e-01 > Total dipole moment: 0 -1.968236e-02 -3.315842e-02 -1.354418e-02 4.086956e-02 -5.002758e-02 -8.428032e-02 -3.442587e-02 1.038801e-01 > Total dipole moment: 1 -1.772165e-02 -3.352655e-02 -2.191175e-02 4.379739e-02 -4.504395e-02 -8.521600e-02 -5.569413e-02 1.113219e-01 > Total dipole moment: 2 -3.230841e-02 -8.476593e-02 5.270118e-02 1.049119e-01 -8.211981e-02 -2.154535e-01 1.339531e-01 2.666595e-01 > Total dipole moment: 3 -5.283678e-02 -6.061343e-02 2.549233e-02 8.435385e-02 -1.342977e-01 -1.540640e-01 6.479506e-02 2.144061e-01 > Total dipole moment: 4 9.399681e-02 4.028275e-02 -1.061266e-02 1.028140e-01 2.389161e-01 1.023886e-01 -2.697471e-02 2.613273e-01 > Total dipole moment: 5 -1.610871e-02 -2.846891e-02 -2.965574e-02 4.415238e-02 -4.094428e-02 -7.236077e-02 -7.537737e-02 1.122242e-01 > Total dipole moment: 6 6.065566e-02 -1.706806e-02 -4.955323e-04 6.301328e-02 1.541713e-01 -4.338269e-02 -1.259518e-03 1.601638e-01 > Total dipole moment: 7 -9.583147e-03 -3.136601e-02 -1.320646e-02 3.535638e-02 -2.435794e-02 -7.972445e-02 -3.356748e-02 8.986697e-02 > Total dipole moment: 8 -2.725805e-02 -4.347907e-02 1.023501e-02 5.232768e-02 -6.928306e-02 -1.105128e-01 2.601479e-02 1.330037e-01 > Total dipole moment: 9 -4.070448e-02 -6.918336e-02 3.156602e-02 8.625315e-02 -1.034605e-01 -1.758466e-01 8.023284e-02 2.192337e-01 > Total dipole moment: 10 7.988675e-03 5.638741e-03 -2.279865e-02 2.480712e-02 2.030519e-02 1.433225e-02 -5.794841e-02 6.305341e-02 > Total dipole moment: 11 -3.905340e-02 -5.425129e-02 6.808852e-05 6.684591e-02 -9.926386e-02 -1.378931e-01 1.730638e-04 1.699054e-01 > Total dipole moment: 12 1.467615e-03 -2.910761e-02 -2.608366e-02 3.911220e-02 3.730305e-03 -7.398418e-02 -6.629807e-02 9.941332e-02 > Total dipole moment: 13 -1.237030e-02 -3.425723e-02 -2.634333e-03 3.651742e-02 -3.144217e-02 -8.707321e-02 -6.695809e-03 9.281804e-02 > Total dipole moment: 14 7.454143e-02 4.373582e-02 -3.600873e-02 9.362625e-02 1.894655e-01 1.111654e-01 -9.152508e-02 2.379743e-01 > Total dipole moment: 15 8.963772e-03 -1.341642e-02 -1.424998e-02 2.152699e-02 2.278364e-02 -3.410113e-02 -3.621985e-02 5.471617e-02 > Total dipole moment: 16 -6.684663e-02 -5.949611e-02 -7.326021e-03 8.978825e-02 -1.699072e-01 -1.512241e-01 -1.862089e-02 2.282190e-01 > Total dipole moment: 17 -2.583034e-02 -5.430589e-02 -1.920167e-04 6.013629e-02 -6.565419e-02 -1.380318e-01 -4.880580e-04 1.528512e-01 > Total dipole moment: 18 -4.865997e-02 -8.030938e-02 -1.300891e-01 1.604386e-01 -1.236813e-01 -2.041261e-01 -3.306535e-01 4.077944e-01 > Total dipole moment: 19 7.475936e-02 5.469183e-02 3.030254e-03 9.267869e-02 1.900194e-01 1.390128e-01 7.702139e-03 2.355658e-01 > Total dipole moment: 20 -2.999490e-02 -6.508588e-02 2.995109e-02 7.767196e-02 -7.623944e-02 -1.654318e-01 7.612810e-02 1.974225e-01 > Total dipole moment: 21 9.246883e-03 1.780659e-02 -1.792899e-02 2.690778e-02 2.350324e-02 4.525985e-02 -4.557097e-02 6.839276e-02 > Total dipole moment: 22 -1.048290e-01 -9.057805e-02 3.465485e-02 1.428092e-01 -2.664489e-01 -2.302265e-01 8.808387e-02 3.629849e-01 > Total dipole moment: 23 -2.593905e-02 -5.166447e-02 2.004702e-02 6.118770e-02 -6.593051e-02 -1.313180e-01 5.095445e-02 1.555237e-01 > Total dipole moment: 24 -1.358279e-01 -6.902352e-02 -4.650192e-02 1.592981e-01 -3.452402e-01 -1.754403e-01 -1.181961e-01 4.048956e-01 > Total dipole moment: 25 -6.001643e-02 -4.669475e-02 -2.319765e-02 7.950159e-02 -1.525466e-01 -1.186862e-01 -5.896256e-02 2.020729e-01 > Total dipole moment: 26 -7.226425e-02 -4.179352e-02 -4.577574e-02 9.520630e-02 -1.836774e-01 -1.062286e-01 -1.163503e-01 2.419903e-01 > Total dipole moment: 27 -7.117931e-03 -2.610232e-02 -2.239136e-02 3.511936e-02 -1.809198e-02 -6.634549e-02 -5.691318e-02 8.926451e-02 > Total dipole moment: 28 -9.548875e-02 -8.263179e-02 -1.202166e-01 1.743507e-01 -2.427082e-01 -2.100291e-01 -3.055602e-01 4.431552e-01 > Total dipole moment: 29 9.409923e-03 1.154775e-02 -3.519494e-02 3.821755e-02 2.391764e-02 2.935147e-02 -8.945663e-02 9.713934e-02 > Total dipole moment: 30 -1.148752e-02 -2.360913e-02 -7.903153e-02 8.327867e-02 -2.919836e-02 -6.000844e-02 -2.008781e-01 2.116733e-01 > Total dipole moment: 31 -8.252858e-02 -7.620114e-02 5.084073e-02 1.232979e-01 -2.097668e-01 -1.936840e-01 1.292243e-01 3.133919e-01 > Total dipole moment: 32 4.793317e-02 3.814623e-02 -1.025715e-03 6.126807e-02 1.218340e-01 9.695805e-02 -2.607108e-03 1.557279e-01 > Total dipole moment: 33 -2.805690e-02 -3.865242e-02 2.921539e-02 5.598873e-02 -7.131354e-02 -9.824467e-02 7.425813e-02 1.423092e-01 > Total dipole moment: 34 -9.834414e-02 -3.797169e-02 -4.334453e-03 1.055093e-01 -2.499659e-01 -9.651443e-02 -1.101708e-02 2.681779e-01 > Total dipole moment: 35 -1.179299e-04 1.927886e-02 -1.334553e-02 2.344763e-02 -2.997480e-04 4.900198e-02 -3.392096e-02 5.959795e-02 > Total dipole moment: 36 -6.611043e-02 -5.892467e-02 -4.467160e-02 9.918799e-02 -1.680360e-01 -1.497716e-01 -1.135439e-01 2.521108e-01 > Total dipole moment: 37 7.251905e-03 -5.927743e-02 -1.886901e-02 6.262941e-02 1.843251e-02 -1.506682e-01 -4.796025e-02 1.591881e-01 > Total dipole moment: 38 5.700008e-03 -6.626405e-02 1.239248e-02 6.765344e-02 1.448798e-02 -1.684264e-01 3.149855e-02 1.719579e-01 > Total dipole moment: 39 -2.151036e-02 -8.436200e-02 -1.429652e-01 1.673879e-01 -5.467389e-02 -2.144269e-01 -3.633815e-01 4.254577e-01 > Total dipole moment: 40 4.480924e-02 -1.296492e-02 3.763109e-02 5.993377e-02 1.138938e-01 -3.295354e-02 9.564872e-02 1.523365e-01 > Total dipole moment: 41 3.479151e-02 -3.029327e-02 4.320177e-02 6.320225e-02 8.843122e-02 -7.699782e-02 1.098080e-01 1.606441e-01 > Total dipole moment: 42 1.921069e-02 3.266930e-03 -1.522644e-02 2.472989e-02 4.882870e-02 8.303710e-03 -3.870175e-02 6.285713e-02 > Total dipole moment: 43 -6.181131e-02 -9.200283e-02 1.410840e-02 1.117327e-01 -1.571087e-01 -2.338479e-01 3.585999e-02 2.839964e-01 > Total dipole moment: 44 -1.233876e-01 -7.714958e-02 -5.344879e-02 1.550269e-01 -3.136200e-01 -1.960947e-01 -1.358533e-01 3.940390e-01 > Total dipole moment: 45 -4.735312e-02 -7.617613e-02 -2.882092e-02 9.421129e-02 -1.203597e-01 -1.936205e-01 -7.325548e-02 2.394613e-01 > Total dipole moment: 46 -8.021945e-02 -1.050580e-01 -1.514711e-01 2.010369e-01 -2.038975e-01 -2.670308e-01 -3.850013e-01 5.109850e-01 > Total dipole moment: 47 6.092162e-02 3.761649e-02 2.453326e-03 7.164121e-02 1.548473e-01 9.561159e-02 6.235733e-03 1.820938e-01 > Total dipole moment: 48 -7.230991e-02 -9.938180e-02 4.669324e-02 1.314752e-01 -1.837935e-01 -2.526034e-01 1.186824e-01 3.341767e-01 > Total dipole moment: 49 -4.986317e-02 -2.340501e-02 -2.307400e-02 5.972051e-02 -1.267396e-01 -5.948960e-02 -5.864827e-02 1.517944e-01 < Electronic dipole moment: 0 7.970953e-03 -2.184658e-02 5.705647e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953496e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529927e-02 -5.648351e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501907e-02 -4.922277e-02 3.952572e-02 6.790521e-02 -6.359215e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619175e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199027e-03 3.360369e-01 < Electronic dipole moment: 5 1.165815e-02 -1.720999e-02 -1.545908e-02 2.590520e-02 2.963206e-02 -4.374343e-02 -3.929307e-02 6.584446e-02 < Electronic dipole moment: 6 8.827132e-02 -5.756001e-03 1.361438e-02 8.950033e-02 2.243634e-01 -1.463030e-02 3.460430e-02 2.274872e-01 < Electronic dipole moment: 7 1.823214e-02 -2.005221e-02 9.043977e-04 2.711678e-02 4.634148e-02 -5.096765e-02 2.298750e-03 6.892400e-02 < Electronic dipole moment: 8 5.958871e-04 -3.206158e-02 2.424942e-02 4.020366e-02 1.514594e-03 -8.149243e-02 6.163588e-02 1.021875e-01 < Electronic dipole moment: 9 -1.308873e-02 -5.795886e-02 4.582848e-02 7.503862e-02 -3.326825e-02 -1.473167e-01 1.164844e-01 1.907292e-01 < Electronic dipole moment: 10 3.576664e-02 1.688922e-02 -8.653976e-03 4.048937e-02 9.090974e-02 4.292811e-02 -2.199622e-02 1.029137e-01 < Electronic dipole moment: 11 -1.133468e-02 -4.291209e-02 1.411610e-02 4.657452e-02 -2.880989e-02 -1.090717e-01 3.587955e-02 1.183807e-01 < Electronic dipole moment: 12 2.912953e-02 -1.785667e-02 -1.184219e-02 3.616113e-02 7.403989e-02 -4.538715e-02 -3.009986e-02 9.191246e-02 < Electronic dipole moment: 13 1.535581e-02 -2.292768e-02 1.148265e-02 2.988864e-02 3.903059e-02 -5.827635e-02 2.918599e-02 7.596935e-02 < Electronic dipole moment: 14 1.022579e-01 5.502352e-02 -2.187046e-02 1.181634e-01 2.599137e-01 1.398559e-01 -5.558918e-02 3.003414e-01 < Electronic dipole moment: 15 3.682282e-02 -2.171753e-03 -7.396335e-05 3.688688e-02 9.359430e-02 -5.520048e-03 -1.879961e-04 9.375713e-02 < Electronic dipole moment: 16 -3.924654e-02 -4.818082e-02 6.735077e-03 6.250634e-02 -9.975476e-02 -1.224634e-01 1.711886e-02 1.588753e-01 < Electronic dipole moment: 17 1.820498e-03 -4.296681e-02 1.390583e-02 4.519771e-02 4.627246e-03 -1.092108e-01 3.534510e-02 1.148812e-01 < Electronic dipole moment: 18 -2.110262e-02 -6.907494e-02 -1.159345e-01 1.365924e-01 -5.363753e-02 -1.755710e-01 -2.946763e-01 3.471834e-01 < Electronic dipole moment: 19 1.024735e-01 6.603365e-02 1.716028e-02 1.231086e-01 2.604617e-01 1.678408e-01 4.361708e-02 3.129110e-01 < Electronic dipole moment: 20 -2.307983e-03 -5.372172e-02 4.405980e-02 6.951702e-02 -5.866308e-03 -1.365470e-01 1.119889e-01 1.766947e-01 < Electronic dipole moment: 21 3.700327e-02 2.902161e-02 -3.795826e-03 4.717949e-02 9.405295e-02 7.376558e-02 -9.648030e-03 1.199183e-01 < Electronic dipole moment: 22 -7.724211e-02 -7.925089e-02 4.877903e-02 1.209398e-01 -1.963299e-01 -2.014357e-01 1.239840e-01 3.073984e-01 < Electronic dipole moment: 23 1.559656e-03 -4.026850e-02 3.417404e-02 5.283795e-02 3.964250e-03 -1.023523e-01 8.686176e-02 1.343007e-01 < Electronic dipole moment: 24 -1.083206e-01 -5.776188e-02 -3.244944e-02 1.269754e-01 -2.753235e-01 -1.468161e-01 -8.247827e-02 3.227393e-01 < Electronic dipole moment: 25 -3.250525e-02 -3.537575e-02 -9.107946e-03 4.889775e-02 -8.262012e-02 -8.991622e-02 -2.315009e-02 1.242857e-01 < Electronic dipole moment: 26 -4.480144e-02 -3.047552e-02 -3.171070e-02 6.278132e-02 -1.138739e-01 -7.746105e-02 -8.060057e-02 1.595742e-01 < Electronic dipole moment: 27 2.036437e-02 -1.472815e-02 -8.297210e-03 2.646639e-02 5.176108e-02 -3.743522e-02 -2.108941e-02 6.727086e-02 < Electronic dipole moment: 28 -6.798674e-02 -7.139600e-02 -1.061286e-01 1.448546e-01 -1.728051e-01 -1.814706e-01 -2.697520e-01 3.681838e-01 < Electronic dipole moment: 29 3.695495e-02 2.288634e-02 -2.106925e-02 4.830493e-02 9.393013e-02 5.817130e-02 -5.355271e-02 1.227789e-01 < Electronic dipole moment: 30 1.599085e-02 -1.228944e-02 -6.491176e-02 6.797260e-02 4.064468e-02 -3.123665e-02 -1.649893e-01 1.727692e-01 < Electronic dipole moment: 31 -5.497935e-02 -6.492484e-02 6.500013e-02 1.070653e-01 -1.397436e-01 -1.650225e-01 1.652139e-01 2.721329e-01 < Electronic dipole moment: 32 7.551930e-02 4.957142e-02 1.304683e-02 9.127273e-02 1.919509e-01 1.259980e-01 3.316175e-02 2.319922e-01 < Electronic dipole moment: 33 -4.274736e-04 -2.722685e-02 4.330577e-02 5.115539e-02 -1.086530e-03 -6.920376e-02 1.100723e-01 1.300241e-01 < Electronic dipole moment: 34 -7.061090e-02 -2.677139e-02 9.787542e-03 7.614725e-02 -1.794751e-01 -6.804609e-02 2.487746e-02 1.935470e-01 < Electronic dipole moment: 35 2.747096e-02 3.052305e-02 7.815313e-04 4.107214e-02 6.982422e-02 7.758187e-02 1.986455e-03 1.043950e-01 < Electronic dipole moment: 36 -3.842340e-02 -4.763589e-02 -3.064758e-02 6.844567e-02 -9.766257e-02 -1.210784e-01 -7.789838e-02 1.739716e-01 < Electronic dipole moment: 37 3.496096e-02 -4.792614e-02 -4.797810e-03 5.951641e-02 8.886193e-02 -1.218161e-01 -1.219482e-02 1.512757e-01 < Electronic dipole moment: 38 3.348876e-02 -5.493680e-02 2.650757e-02 6.958592e-02 8.511995e-02 -1.396354e-01 6.737555e-02 1.768698e-01 < Electronic dipole moment: 39 6.183537e-03 -7.310939e-02 -1.288876e-01 1.483079e-01 1.571699e-02 -1.858256e-01 -3.275996e-01 3.769611e-01 < Electronic dipole moment: 40 7.253918e-02 -1.654309e-03 5.177709e-02 8.913774e-02 1.843762e-01 -4.204835e-03 1.316043e-01 2.265656e-01 < Electronic dipole moment: 41 6.263609e-02 -1.885291e-02 5.727609e-02 8.694402e-02 1.592051e-01 -4.791933e-02 1.455813e-01 2.209897e-01 < Electronic dipole moment: 42 4.711946e-02 1.449970e-02 -1.133030e-03 4.931297e-02 1.197658e-01 3.685457e-02 -2.879877e-03 1.253411e-01 < Electronic dipole moment: 43 -3.423741e-02 -8.064516e-02 2.822709e-02 9.204678e-02 -8.702283e-02 -2.049796e-01 7.174611e-02 2.339596e-01 < Electronic dipole moment: 44 -9.590865e-02 -6.585422e-02 -3.941910e-02 1.228378e-01 -2.437755e-01 -1.673848e-01 -1.001934e-01 3.122225e-01 < Electronic dipole moment: 45 -1.985331e-02 -6.482688e-02 -1.473959e-02 6.938252e-02 -5.046210e-02 -1.647735e-01 -3.746430e-02 1.763528e-01 < Electronic dipole moment: 46 -5.274007e-02 -9.380396e-02 -1.373715e-01 1.745040e-01 -1.340519e-01 -2.384259e-01 -3.491637e-01 4.435449e-01 < Electronic dipole moment: 47 8.851841e-02 4.900274e-02 1.656008e-02 1.025232e-01 2.249914e-01 1.245526e-01 4.209154e-02 2.605881e-01 < Electronic dipole moment: 48 -4.473328e-02 -8.799210e-02 6.079629e-02 1.159304e-01 -1.137007e-01 -2.236537e-01 1.545288e-01 2.946658e-01 < Electronic dipole moment: 49 -2.217020e-02 -1.219261e-02 -8.965566e-03 2.684322e-02 -5.635103e-02 -3.099052e-02 -2.278820e-02 6.822868e-02 > Electronic dipole moment: 0 7.857269e-03 -2.181324e-02 5.429195e-04 2.319157e-02 1.997119e-02 -5.544374e-02 1.379964e-03 5.894710e-02 > Electronic dipole moment: 1 9.817982e-03 -2.218137e-02 -7.824654e-03 2.548786e-02 2.495483e-02 -5.637942e-02 -1.988829e-02 6.478369e-02 > Electronic dipole moment: 2 -4.768783e-03 -7.342074e-02 6.678828e-02 9.936811e-02 -1.212104e-02 -1.866170e-01 1.697589e-01 2.525686e-01 > Electronic dipole moment: 3 -2.529715e-02 -4.926825e-02 3.957943e-02 6.807229e-02 -6.429895e-02 -1.252274e-01 1.006009e-01 1.730225e-01 > Electronic dipole moment: 4 1.215364e-01 5.162793e-02 3.474433e-03 1.320932e-01 3.089149e-01 1.312251e-01 8.831129e-03 3.357476e-01 > Electronic dipole moment: 5 1.143092e-02 -1.712373e-02 -1.556864e-02 2.581222e-02 2.905450e-02 -4.352419e-02 -3.957154e-02 6.560812e-02 > Electronic dipole moment: 6 8.819529e-02 -5.722879e-03 1.359156e-02 8.941975e-02 2.241701e-01 -1.454611e-02 3.454632e-02 2.272824e-01 > Electronic dipole moment: 7 1.795648e-02 -2.002082e-02 8.806346e-04 2.690807e-02 4.564084e-02 -5.088787e-02 2.238350e-03 6.839351e-02 > Electronic dipole moment: 8 2.815839e-04 -3.213389e-02 2.432210e-02 4.030175e-02 7.157150e-04 -8.167622e-02 6.182063e-02 1.024368e-01 > Electronic dipole moment: 9 -1.316485e-02 -5.783818e-02 4.565312e-02 7.485169e-02 -3.346172e-02 -1.470100e-01 1.160387e-01 1.902541e-01 > Electronic dipole moment: 10 3.552831e-02 1.698392e-02 -8.711558e-03 4.033120e-02 9.030396e-02 4.316883e-02 -2.214258e-02 1.025117e-01 > Electronic dipole moment: 11 -1.151377e-02 -4.290611e-02 1.415518e-02 4.662478e-02 -2.926508e-02 -1.090565e-01 3.597890e-02 1.185084e-01 > Electronic dipole moment: 12 2.900725e-02 -1.776243e-02 -1.199657e-02 3.606718e-02 7.372908e-02 -4.514760e-02 -3.049224e-02 9.167366e-02 > Electronic dipole moment: 13 1.516933e-02 -2.291205e-02 1.145276e-02 2.976972e-02 3.855660e-02 -5.823663e-02 2.911003e-02 7.566710e-02 > Electronic dipole moment: 14 1.020811e-01 5.508100e-02 -2.192163e-02 1.180467e-01 2.594642e-01 1.400020e-01 -5.571924e-02 3.000448e-01 > Electronic dipole moment: 15 3.650340e-02 -2.071235e-03 -1.628851e-04 3.656248e-02 9.278241e-02 -5.264556e-03 -4.140128e-04 9.293257e-02 > Electronic dipole moment: 16 -3.930700e-02 -4.815093e-02 6.761075e-03 6.252411e-02 -9.990845e-02 -1.223875e-01 1.718494e-02 1.589205e-01 > Electronic dipole moment: 17 1.709289e-03 -4.296071e-02 1.389508e-02 4.518426e-02 4.344581e-03 -1.091953e-01 3.531778e-02 1.148470e-01 > Electronic dipole moment: 18 -2.112034e-02 -6.896420e-02 -1.160020e-01 1.365964e-01 -5.368257e-02 -1.752895e-01 -2.948477e-01 3.471936e-01 > Electronic dipole moment: 19 1.022990e-01 6.603701e-02 1.711735e-02 1.229592e-01 2.600181e-01 1.678494e-01 4.350797e-02 3.125313e-01 > Electronic dipole moment: 20 -2.455265e-03 -5.374070e-02 4.403819e-02 6.952304e-02 -6.240662e-03 -1.365953e-01 1.119339e-01 1.767100e-01 > Electronic dipole moment: 21 3.678651e-02 2.915177e-02 -3.841898e-03 4.709388e-02 9.350201e-02 7.409643e-02 -9.765134e-03 1.197007e-01 > Electronic dipole moment: 22 -7.728941e-02 -7.923287e-02 4.874195e-02 1.209433e-01 -1.964501e-01 -2.013899e-01 1.238897e-01 3.074072e-01 > Electronic dipole moment: 23 1.600576e-03 -4.031929e-02 3.413411e-02 5.285210e-02 4.068259e-03 -1.024814e-01 8.676028e-02 1.343367e-01 > Electronic dipole moment: 24 -1.082883e-01 -5.767834e-02 -3.241482e-02 1.269010e-01 -2.752414e-01 -1.466037e-01 -8.239028e-02 3.225502e-01 > Electronic dipole moment: 25 -3.247680e-02 -3.534957e-02 -9.110556e-03 4.886038e-02 -8.254780e-02 -8.984965e-02 -2.315673e-02 1.241907e-01 > Electronic dipole moment: 26 -4.472462e-02 -3.044834e-02 -3.168864e-02 6.270218e-02 -1.136787e-01 -7.739198e-02 -8.054450e-02 1.593731e-01 > Electronic dipole moment: 27 2.042170e-02 -1.475714e-02 -8.304265e-03 2.652885e-02 5.190679e-02 -3.750891e-02 -2.110734e-02 6.742962e-02 > Electronic dipole moment: 28 -6.794912e-02 -7.128660e-02 -1.061295e-01 1.447838e-01 -1.727095e-01 -1.811925e-01 -2.697544e-01 3.680037e-01 > Electronic dipole moment: 29 3.694955e-02 2.289293e-02 -2.110784e-02 4.832077e-02 9.391642e-02 5.818804e-02 -5.365080e-02 1.228192e-01 > Electronic dipole moment: 30 1.605211e-02 -1.226395e-02 -6.494443e-02 6.801363e-02 4.080041e-02 -3.117186e-02 -1.650723e-01 1.728734e-01 > Electronic dipole moment: 31 -5.498895e-02 -6.485596e-02 6.492783e-02 1.069846e-01 -1.397680e-01 -1.648474e-01 1.650301e-01 2.719278e-01 > Electronic dipole moment: 32 7.547281e-02 4.949141e-02 1.306138e-02 9.119289e-02 1.918328e-01 1.257946e-01 3.319873e-02 2.317893e-01 > Electronic dipole moment: 33 -5.172685e-04 -2.730724e-02 4.330248e-02 5.119627e-02 -1.314766e-03 -6.940810e-02 1.100640e-01 1.301280e-01 > Electronic dipole moment: 34 -7.080450e-02 -2.662651e-02 9.752643e-03 7.627164e-02 -1.799671e-01 -6.767786e-02 2.478875e-02 1.938632e-01 > Electronic dipole moment: 35 2.742170e-02 3.062404e-02 7.415664e-04 4.111364e-02 6.969903e-02 7.783856e-02 1.884874e-03 1.045005e-01 > Electronic dipole moment: 36 -3.857080e-02 -4.757949e-02 -3.058450e-02 6.846113e-02 -9.803721e-02 -1.209350e-01 -7.773807e-02 1.740109e-01 > Electronic dipole moment: 37 3.479154e-02 -4.793225e-02 -4.781914e-03 5.942069e-02 8.843128e-02 -1.218317e-01 -1.215442e-02 1.510324e-01 > Electronic dipole moment: 38 3.323964e-02 -5.491887e-02 2.647958e-02 6.944151e-02 8.448675e-02 -1.395899e-01 6.730439e-02 1.765028e-01 > Electronic dipole moment: 39 6.029274e-03 -7.301682e-02 -1.288782e-01 1.482477e-01 1.532489e-02 -1.855903e-01 -3.275756e-01 3.768082e-01 > Electronic dipole moment: 40 7.234888e-02 -1.619737e-03 5.171819e-02 8.894804e-02 1.838925e-01 -4.116961e-03 1.314546e-01 2.260834e-01 > Electronic dipole moment: 41 6.233114e-02 -1.894809e-02 5.728887e-02 8.675377e-02 1.584300e-01 -4.816125e-02 1.456138e-01 2.205061e-01 > Electronic dipole moment: 42 4.675032e-02 1.461211e-02 -1.139339e-03 4.899392e-02 1.188275e-01 3.714029e-02 -2.895911e-03 1.245301e-01 > Electronic dipole moment: 43 -3.427168e-02 -8.065765e-02 2.819550e-02 9.206080e-02 -8.710994e-02 -2.050113e-01 7.166583e-02 2.339953e-01 > Electronic dipole moment: 44 -9.584794e-02 -6.580440e-02 -3.936169e-02 1.227452e-01 -2.436212e-01 -1.672581e-01 -1.000475e-01 3.119873e-01 > Electronic dipole moment: 45 -1.981349e-02 -6.483095e-02 -1.473382e-02 6.937371e-02 -5.036089e-02 -1.647839e-01 -3.744965e-02 1.763304e-01 > Electronic dipole moment: 46 -5.267981e-02 -9.371282e-02 -1.373840e-01 1.744466e-01 -1.338988e-01 -2.381943e-01 -3.491954e-01 4.433992e-01 > Electronic dipole moment: 47 8.846125e-02 4.896167e-02 1.654042e-02 1.024511e-01 2.248461e-01 1.244482e-01 4.204157e-02 2.604047e-01 > Electronic dipole moment: 48 -4.477028e-02 -8.803662e-02 6.078034e-02 1.159701e-01 -1.137947e-01 -2.237668e-01 1.544882e-01 2.947668e-01 > Electronic dipole moment: 49 -2.232354e-02 -1.205982e-02 -8.986902e-03 2.691736e-02 -5.674080e-02 -3.065302e-02 -2.284243e-02 6.841712e-02 < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 7.702063e-02 1.176012e-01 1.419631e+00 1.426574e+00 1.957670e-01 2.989126e-01 3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894414e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488687e-02 2.205109e-01 1.485764e-01 2.823181e-01 2.411784e-01 5.604830e-01 3.776436e-01 7.175813e-01 < Transition dipole moment: 0 -> 5 1.007731e-03 6.570381e-02 -8.976855e-02 1.112493e-01 2.561397e-03 1.670025e-01 -2.281689e-01 2.827675e-01 < Transition dipole moment: 0 -> 6 4.893524e-02 1.450003e-02 -9.635834e-01 9.649342e-01 1.243810e-01 3.685541e-02 -2.449185e+00 2.452618e+00 < Transition dipole moment: 0 -> 7 2.421989e-01 -3.793368e-01 -6.122734e-01 7.598918e-01 6.156084e-01 -9.641783e-01 -1.556244e+00 1.931453e+00 < Transition dipole moment: 0 -> 8 9.488390e-01 -1.048528e+00 1.498058e-01 1.422023e+00 2.411709e+00 -2.665093e+00 3.807685e-01 3.614422e+00 < Transition dipole moment: 0 -> 9 1.429586e+00 3.274918e-01 -4.712176e-02 1.467374e+00 3.633645e+00 8.324013e-01 -1.197716e-01 3.729693e+00 < Transition dipole moment: 0 -> 10 2.001950e-04 -6.870956e-02 3.453658e-03 6.879659e-02 5.088450e-04 -1.746423e-01 8.778326e-03 1.748635e-01 < Transition dipole moment: 0 -> 11 -5.429540e-02 4.935341e-01 -4.935492e-02 4.989587e-01 -1.380052e-01 1.254439e+00 -1.254477e-01 1.268227e+00 < Transition dipole moment: 0 -> 12 1.538989e-02 -1.256166e-01 -1.742315e-02 1.277496e-01 3.911719e-02 -3.192857e-01 -4.428523e-02 3.247071e-01 < Transition dipole moment: 0 -> 13 -2.096815e-02 4.811658e-02 2.432546e-01 2.488527e-01 -5.329573e-02 1.223002e-01 6.182916e-01 6.325206e-01 < Transition dipole moment: 0 -> 14 4.075281e-03 3.043824e-02 -9.828699e-03 3.224435e-02 1.035833e-02 7.736631e-02 -2.498207e-02 8.195697e-02 < Transition dipole moment: 0 -> 15 -3.344824e-03 9.163387e-03 1.717533e-02 1.975215e-02 -8.501696e-03 2.329101e-02 4.365535e-02 5.020498e-02 < Transition dipole moment: 0 -> 16 -2.232176e-02 -1.477341e-02 -3.090116e-01 3.101688e-01 -5.673626e-02 -3.755028e-02 -7.854292e-01 7.883705e-01 < Transition dipole moment: 0 -> 17 -6.800303e-02 -3.473620e-01 3.087213e-02 3.552997e-01 -1.728465e-01 -8.829064e-01 7.846915e-02 9.030820e-01 < Transition dipole moment: 0 -> 18 -9.498635e-03 -4.996996e-02 -1.463144e-02 5.292731e-02 -2.414313e-02 -1.270110e-01 -3.718943e-02 1.345278e-01 < Transition dipole moment: 0 -> 19 2.314452e-03 5.702736e-03 -7.756313e-03 9.901428e-03 5.882750e-03 1.449491e-02 -1.971458e-02 2.516693e-02 < Transition dipole moment: 0 -> 20 1.049624e-01 -8.633264e-02 -2.220052e-02 1.377073e-01 2.667880e-01 -2.194357e-01 -5.642811e-02 3.500171e-01 < Transition dipole moment: 0 -> 21 4.079800e-03 4.599560e-03 3.234424e-04 6.156731e-03 1.036982e-02 1.169092e-02 8.221088e-04 1.564885e-02 < Transition dipole moment: 0 -> 22 -6.758866e-03 -1.087299e-03 -5.920309e-03 9.050666e-03 -1.717933e-02 -2.763639e-03 -1.504793e-02 2.300450e-02 < Transition dipole moment: 0 -> 23 -1.144591e-02 8.437513e-04 -1.294814e-03 1.154978e-02 -2.909262e-02 2.144602e-03 -3.291089e-03 2.935662e-02 < Transition dipole moment: 0 -> 24 -2.574004e-03 -3.344215e-04 1.184424e-02 1.212531e-02 -6.542466e-03 -8.500148e-04 3.010505e-02 3.081948e-02 < Transition dipole moment: 0 -> 25 -1.905393e-03 1.860536e-02 -2.412938e-02 3.052895e-02 -4.843028e-03 4.729012e-02 -6.133078e-02 7.759687e-02 < Transition dipole moment: 0 -> 26 -2.008059e-03 -3.631493e-04 1.221730e-02 1.238655e-02 -5.103979e-03 -9.230337e-04 3.105329e-02 3.148348e-02 < Transition dipole moment: 0 -> 27 2.834197e-03 1.884958e-02 -6.947299e-03 2.028804e-02 7.203812e-03 4.791087e-02 -1.765828e-02 5.156706e-02 < Transition dipole moment: 0 -> 28 2.006223e-01 -3.607901e-01 -9.242050e-02 4.230371e-01 5.099312e-01 -9.170371e-01 -2.349095e-01 1.075253e+00 < Transition dipole moment: 0 -> 29 2.019368e-02 -3.101806e-02 2.146470e-01 2.178147e-01 5.132723e-02 -7.884006e-02 5.455785e-01 5.536299e-01 < Transition dipole moment: 0 -> 30 -1.127395e-02 8.519776e-03 -7.079818e-01 7.081228e-01 -2.865553e-02 2.165511e-02 -1.799511e+00 1.799869e+00 < Transition dipole moment: 0 -> 31 -1.607945e-02 4.081191e-03 4.734593e-02 5.016814e-02 -4.086990e-02 1.037336e-02 1.203414e-01 1.275147e-01 < Transition dipole moment: 0 -> 32 -1.149502e-01 -3.517884e-01 -2.381477e-02 3.708581e-01 -2.921742e-01 -8.941571e-01 -6.053113e-02 9.426275e-01 < Transition dipole moment: 0 -> 33 -2.617082e-02 -6.938863e-02 4.298159e-02 8.571529e-02 -6.651961e-02 -1.763683e-01 1.092483e-01 2.178666e-01 < Transition dipole moment: 0 -> 34 7.633222e-04 -5.911730e-02 5.238137e-01 5.271397e-01 1.940172e-03 -1.502612e-01 1.331402e+00 1.339856e+00 < Transition dipole moment: 0 -> 35 3.884742e-02 7.293932e-01 2.201590e-02 7.307587e-01 9.874030e-02 1.853933e+00 5.595884e-02 1.857404e+00 < Transition dipole moment: 0 -> 36 6.167564e-03 -9.244275e-04 -1.950404e-03 6.534332e-03 1.567639e-02 -2.349661e-03 -4.957433e-03 1.660862e-02 < Transition dipole moment: 0 -> 37 8.286081e-03 1.557214e-03 -5.828579e-04 8.451259e-03 2.106112e-02 3.958044e-03 -1.481477e-03 2.148096e-02 < Transition dipole moment: 0 -> 38 -1.194697e-02 6.249528e-03 3.443411e-03 1.391560e-02 -3.036618e-02 1.588472e-02 8.752280e-03 3.536992e-02 < Transition dipole moment: 0 -> 39 -2.026413e-02 5.543267e-03 9.944804e-02 1.016429e-01 -5.150628e-02 1.408958e-02 2.527718e-01 2.583505e-01 < Transition dipole moment: 0 -> 40 -8.144368e-02 8.239234e-02 -5.052892e-03 1.159616e-01 -2.070092e-01 2.094205e-01 -1.284317e-02 2.947452e-01 < Transition dipole moment: 0 -> 41 -1.716766e-02 -2.691478e-02 -4.775384e-03 3.227907e-02 -4.363586e-02 -6.841056e-02 -1.213782e-02 8.204523e-02 < Transition dipole moment: 0 -> 42 8.340174e-01 -1.081953e-02 -7.342526e-04 8.340879e-01 2.119861e+00 -2.750051e-02 -1.866284e-03 2.120040e+00 < Transition dipole moment: 0 -> 43 7.419797e-01 -4.783800e-03 2.921056e-03 7.420009e-01 1.885925e+00 -1.215921e-02 7.424585e-03 1.885979e+00 < Transition dipole moment: 0 -> 44 -2.535813e-02 1.091461e-03 4.688021e-02 5.331022e-02 -6.445395e-02 2.774218e-03 1.191576e-01 1.355011e-01 < Transition dipole moment: 0 -> 45 -9.274955e-02 5.449524e-02 -4.155975e-03 1.076545e-01 -2.357459e-01 1.385131e-01 -1.056344e-02 2.736304e-01 < Transition dipole moment: 0 -> 46 9.912743e-03 -8.280029e-04 -2.568563e-03 1.027354e-02 2.519569e-02 -2.104574e-03 -6.528637e-03 2.611273e-02 < Transition dipole moment: 0 -> 47 4.885281e-02 5.864832e-04 -9.461508e-04 4.886549e-02 1.241715e-01 1.490692e-03 -2.404876e-03 1.242037e-01 < Transition dipole moment: 0 -> 48 7.957732e-01 -1.828358e-03 2.798871e-03 7.957802e-01 2.022654e+00 -4.647223e-03 7.114022e-03 2.022672e+00 < Transition dipole moment: 0 -> 49 -5.630741e-03 6.748356e-03 2.283548e-03 9.080757e-03 -1.431192e-02 1.715261e-02 5.804200e-03 2.308099e-02 > Transition dipole moment: 0 -> 1 -6.401877e-01 -2.927766e-01 -6.158829e-02 7.066481e-01 -1.627195e+00 -7.441640e-01 -1.565419e-01 1.796121e+00 > Transition dipole moment: 0 -> 2 7.713447e-02 1.173896e-01 1.419304e+00 1.426238e+00 1.960563e-01 2.983746e-01 3.607512e+00 3.625135e+00 > Transition dipole moment: 0 -> 3 3.111935e-01 1.276896e+00 -1.730811e-01 1.325617e+00 7.909751e-01 3.245546e+00 -4.399285e-01 3.369384e+00 > Transition dipole moment: 0 -> 4 9.469076e-02 2.193832e-01 1.478579e-01 2.809934e-01 2.406800e-01 5.576166e-01 3.758174e-01 7.142141e-01 > Transition dipole moment: 0 -> 5 7.341095e-04 6.552672e-02 -8.902621e-02 1.105439e-01 1.865921e-03 1.665524e-01 -2.262821e-01 2.809747e-01 > Transition dipole moment: 0 -> 6 4.901063e-02 1.458750e-02 -9.647257e-01 9.660800e-01 1.245726e-01 3.707774e-02 -2.452089e+00 2.455531e+00 > Transition dipole moment: 0 -> 7 2.436872e-01 -3.807781e-01 -6.115515e-01 7.605069e-01 6.193913e-01 -9.678416e-01 -1.554409e+00 1.933016e+00 > Transition dipole moment: 0 -> 8 9.518263e-01 -1.047779e+00 1.503180e-01 1.423520e+00 2.419302e+00 -2.663190e+00 3.820703e-01 3.618229e+00 > Transition dipole moment: 0 -> 9 1.427272e+00 3.299704e-01 -4.727580e-02 1.465681e+00 3.627764e+00 8.387012e-01 -1.201631e-01 3.725390e+00 > Transition dipole moment: 0 -> 10 3.054820e-04 -6.904989e-02 3.476160e-03 6.913801e-02 7.764578e-04 -1.755073e-01 8.835518e-03 1.757313e-01 > Transition dipole moment: 0 -> 11 -5.412373e-02 4.935838e-01 -4.931054e-02 4.989848e-01 -1.375688e-01 1.254565e+00 -1.253349e-01 1.268293e+00 > Transition dipole moment: 0 -> 12 1.533781e-02 -1.253502e-01 -1.739355e-02 1.274772e-01 3.898483e-02 -3.186084e-01 -4.421001e-02 3.240149e-01 > Transition dipole moment: 0 -> 13 -2.092761e-02 4.812739e-02 2.432810e-01 2.488772e-01 -5.319269e-02 1.223277e-01 6.183588e-01 6.325829e-01 > Transition dipole moment: 0 -> 14 4.059133e-03 3.036109e-02 -9.800109e-03 3.216076e-02 1.031729e-02 7.717021e-02 -2.490940e-02 8.174451e-02 > Transition dipole moment: 0 -> 15 -3.342099e-03 9.164088e-03 1.705495e-02 1.964743e-02 -8.494769e-03 2.329279e-02 4.334936e-02 4.993878e-02 > Transition dipole moment: 0 -> 16 -2.230040e-02 -1.472353e-02 -3.088659e-01 3.100197e-01 -5.668197e-02 -3.742349e-02 -7.850590e-01 7.879918e-01 > Transition dipole moment: 0 -> 17 -6.799076e-02 -3.472368e-01 3.082769e-02 3.551711e-01 -1.728153e-01 -8.825881e-01 7.835619e-02 9.027550e-01 > Transition dipole moment: 0 -> 18 -9.491614e-03 -4.991441e-02 -1.466475e-02 5.288284e-02 -2.412528e-02 -1.268698e-01 -3.727408e-02 1.344148e-01 > Transition dipole moment: 0 -> 19 2.329134e-03 5.733202e-03 -7.739556e-03 9.909350e-03 5.920070e-03 1.457235e-02 -1.967199e-02 2.518706e-02 > Transition dipole moment: 0 -> 20 1.049508e-01 -8.633414e-02 -2.219455e-02 1.376984e-01 2.667583e-01 -2.194395e-01 -5.641292e-02 3.499945e-01 > Transition dipole moment: 0 -> 21 4.083272e-03 4.600080e-03 3.197406e-04 6.159227e-03 1.037864e-02 1.169224e-02 8.126998e-04 1.565520e-02 > Transition dipole moment: 0 -> 22 -6.766161e-03 -1.086810e-03 -5.907318e-03 9.047569e-03 -1.719787e-02 -2.762397e-03 -1.501491e-02 2.299663e-02 > Transition dipole moment: 0 -> 23 -1.144454e-02 8.537631e-04 -1.293789e-03 1.154904e-02 -2.908913e-02 2.170050e-03 -3.288484e-03 2.935474e-02 > Transition dipole moment: 0 -> 24 -2.573979e-03 -3.207240e-04 1.179189e-02 1.207381e-02 -6.542402e-03 -8.151992e-04 2.997200e-02 3.068857e-02 > Transition dipole moment: 0 -> 25 -1.897821e-03 1.857202e-02 -2.415792e-02 3.053075e-02 -4.823780e-03 4.720537e-02 -6.140332e-02 7.760144e-02 > Transition dipole moment: 0 -> 26 -1.999557e-03 -3.933580e-04 1.225685e-02 1.242511e-02 -5.082367e-03 -9.998165e-04 3.115380e-02 3.158148e-02 > Transition dipole moment: 0 -> 27 2.831887e-03 1.886778e-02 -6.955229e-03 2.030734e-02 7.197940e-03 4.795713e-02 -1.767843e-02 5.161612e-02 > Transition dipole moment: 0 -> 28 2.006326e-01 -3.607565e-01 -9.222334e-02 4.229703e-01 5.099574e-01 -9.169517e-01 -2.344084e-01 1.075083e+00 > Transition dipole moment: 0 -> 29 2.018330e-02 -3.097568e-02 2.145980e-01 2.177594e-01 5.130085e-02 -7.873235e-02 5.454539e-01 5.534894e-01 > Transition dipole moment: 0 -> 30 -1.124861e-02 8.414303e-03 -7.079871e-01 7.081264e-01 -2.859113e-02 2.138703e-02 -1.799524e+00 1.799878e+00 > Transition dipole moment: 0 -> 31 -1.616430e-02 3.667608e-03 4.747314e-02 5.028354e-02 -4.108555e-02 9.322131e-03 1.206647e-01 1.278080e-01 > Transition dipole moment: 0 -> 32 -1.149219e-01 -3.517918e-01 -2.373354e-02 3.708474e-01 -2.921024e-01 -8.941659e-01 -6.032465e-02 9.426004e-01 > Transition dipole moment: 0 -> 33 -2.618671e-02 -6.960157e-02 4.288225e-02 8.584294e-02 -6.656000e-02 -1.769096e-01 1.089958e-01 2.181910e-01 > Transition dipole moment: 0 -> 34 7.560000e-04 -5.921608e-02 5.238345e-01 5.271714e-01 1.921561e-03 -1.505123e-01 1.331455e+00 1.339936e+00 > Transition dipole moment: 0 -> 35 3.883804e-02 7.293665e-01 2.213876e-02 7.307352e-01 9.871648e-02 1.853865e+00 5.627113e-02 1.857344e+00 > Transition dipole moment: 0 -> 36 6.154599e-03 -9.213102e-04 -1.952770e-03 6.522362e-03 1.564343e-02 -2.341737e-03 -4.963446e-03 1.657819e-02 > Transition dipole moment: 0 -> 37 8.294601e-03 1.560738e-03 -5.764416e-04 8.459823e-03 2.108278e-02 3.967001e-03 -1.465169e-03 2.150273e-02 > Transition dipole moment: 0 -> 38 -1.190255e-02 6.246555e-03 3.443915e-03 1.387626e-02 -3.025327e-02 1.587716e-02 8.753560e-03 3.526995e-02 > Transition dipole moment: 0 -> 39 -2.023292e-02 5.528543e-03 9.945717e-02 1.016448e-01 -5.142697e-02 1.405216e-02 2.527950e-01 2.583553e-01 > Transition dipole moment: 0 -> 40 -8.139581e-02 8.240957e-02 -5.033861e-03 1.159394e-01 -2.068876e-01 2.094643e-01 -1.279480e-02 2.946887e-01 > Transition dipole moment: 0 -> 41 -1.704847e-02 -2.690003e-02 -4.765202e-03 3.220201e-02 -4.333289e-02 -6.837308e-02 -1.211194e-02 8.184935e-02 > Transition dipole moment: 0 -> 42 8.340343e-01 -1.082116e-02 -7.363126e-04 8.341048e-01 2.119904e+00 -2.750465e-02 -1.871520e-03 2.120083e+00 > Transition dipole moment: 0 -> 43 7.419729e-01 -4.783229e-03 2.919849e-03 7.419941e-01 1.885907e+00 -1.215776e-02 7.421518e-03 1.885961e+00 > Transition dipole moment: 0 -> 44 -2.532638e-02 1.082000e-03 4.687719e-02 5.329228e-02 -6.437324e-02 2.750171e-03 1.191500e-01 1.354555e-01 > Transition dipole moment: 0 -> 45 -9.274266e-02 5.449430e-02 -4.148106e-03 1.076477e-01 -2.357284e-01 1.385107e-01 -1.054344e-02 2.736133e-01 > Transition dipole moment: 0 -> 46 9.819763e-03 -8.309326e-04 -2.565989e-03 1.018344e-02 2.495935e-02 -2.112020e-03 -6.522095e-03 2.588373e-02 > Transition dipole moment: 0 -> 47 4.895458e-02 5.892238e-04 -9.479152e-04 4.896730e-02 1.244301e-01 1.497658e-03 -2.409361e-03 1.244625e-01 > Transition dipole moment: 0 -> 48 7.957930e-01 -1.831242e-03 2.795557e-03 7.958000e-01 2.022704e+00 -4.654553e-03 7.105598e-03 2.022722e+00 > Transition dipole moment: 0 -> 49 -5.589424e-03 6.747053e-03 2.283922e-03 9.054319e-03 -1.420690e-02 1.714930e-02 5.805152e-03 2.301379e-02 < Core kinetic: 2.367617e-05 6.442665e-04 < Core repulsion: 2.193232e+01 5.968136e+02 > Core kinetic: 1.507363e-05 4.101775e-04 > Core repulsion: 2.193242e+01 5.968163e+02 < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946238e-07 8.017187e-06 > (inc. core rep.): -1.216943e+01 -3.311498e+02 > Total: -1.216942e+01 -3.311494e+02 > Error: 1.280980e-01 3.485753e+00 < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902924e-07 1.635103e-05 1.999679e-02 -1.536161e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314908e-07 1.860037e+00 -1.040160e+00 -4.929237e-07 > Atom coordinates: 0 C -1.230011e-05 3.779009e-02 -4.327553e-06 -6.508938e-06 1.999766e-02 -2.290042e-06 > Atom coordinates: 1 C 2.822867e+00 -2.834025e-02 3.776545e-03 1.493797e+00 -1.499701e-02 1.998461e-03 > Atom coordinates: 2 H -6.614133e-01 1.967507e+00 1.902540e-03 -3.500048e-01 1.041160e+00 1.006781e-03 > Atom coordinates: 3 H -6.955930e-01 -9.836200e-01 -1.738545e+00 -3.680919e-01 -5.205093e-01 -9.199981e-01 > Atom coordinates: 4 H -6.991797e-01 -9.842137e-01 1.703841e+00 -3.699899e-01 -5.208235e-01 9.016339e-01 > Atom coordinates: 5 H 3.499646e+00 9.826661e-01 -1.702140e+00 1.851933e+00 5.200045e-01 -9.007339e-01 > Atom coordinates: 6 H 3.458262e+00 9.902520e-01 1.719719e+00 1.830033e+00 5.240188e-01 9.100359e-01 > Atom coordinates: 7 H 3.514961e+00 -1.965613e+00 2.037357e-06 1.860037e+00 -1.040158e+00 1.078123e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965593e-04 7.459748e-01 2.121214e-03 5.273565e-04 < Atom momenta: 0 C 3.926432e-03 -7.714902e-04 -3.689235e-05 3.271648e-01 -6.428341e-02 -3.074007e-03 < Atom momenta: 1 C -4.133485e-03 3.667193e-04 -9.460478e-06 -3.444172e-01 3.055640e-02 -7.882819e-04 < Atom momenta: 2 H -8.613016e-04 1.414128e-03 -4.130216e-05 -7.176683e-02 1.178303e-01 -3.441449e-03 < Atom momenta: 3 H -6.027000e-04 -3.538160e-04 -4.905778e-04 -5.021919e-02 -2.948125e-02 -4.087675e-02 < Atom momenta: 4 H -7.035819e-04 -4.690305e-04 5.808079e-04 -5.862503e-02 -3.908135e-02 4.839506e-02 < Atom momenta: 5 H 7.982434e-04 4.985706e-04 -8.228149e-04 6.651258e-02 4.154274e-02 -6.855997e-02 < Atom momenta: 6 H 8.252174e-04 5.176039e-04 8.301689e-04 6.876015e-02 4.312866e-02 6.917274e-02 < Atom momenta: 7 H 7.511755e-04 -1.202685e-03 -9.929151e-06 6.259072e-02 -1.002121e-01 -8.273335e-04 > Atom momenta: 0 C 1.182115e-03 -6.672237e-04 -2.935003e-04 9.849817e-02 -5.559554e-02 -2.445552e-02 > Atom momenta: 1 C -2.466893e-03 6.793980e-04 -1.894672e-04 -2.055506e-01 5.660995e-02 -1.578710e-02 > Atom momenta: 2 H -4.794210e-04 1.307524e-03 4.772260e-05 -3.994713e-02 1.089477e-01 3.976423e-03 > Atom momenta: 3 H -2.201792e-04 -2.706398e-04 -2.263864e-04 -1.834614e-02 -2.255071e-02 -1.886335e-02 > Atom momenta: 4 H -2.505296e-04 -4.708384e-04 6.318953e-04 -2.087505e-02 -3.923199e-02 5.265185e-02 > Atom momenta: 5 H 7.322282e-04 1.570895e-04 -7.531125e-04 6.101196e-02 1.308928e-02 -6.275211e-02 > Atom momenta: 6 H 7.453108e-04 4.478602e-04 7.769448e-04 6.210204e-02 3.731736e-02 6.473791e-02 > Atom momenta: 7 H 7.573687e-04 -1.183169e-03 5.903644e-06 6.310675e-02 -9.858603e-02 4.919133e-04 < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 > Energy of MO: 0 occ -1.235211e+00 -3.361207e+01 > Energy of MO: 1 occ -8.655971e-01 -2.355428e+01 > Energy of MO: 2 occ -5.570811e-01 -1.515907e+01 > Energy of MO: 3 occ -5.516761e-01 -1.501199e+01 > Energy of MO: 4 occ -4.786063e-01 -1.302364e+01 > Energy of MO: 5 occ -4.379733e-01 -1.191795e+01 > Energy of MO: 6 occ -4.317591e-01 -1.174886e+01 > Energy of MO: 7 unocc 1.524548e-01 4.148539e+00 > Energy of MO: 8 unocc 1.566314e-01 4.262192e+00 > Energy of MO: 9 unocc 1.686425e-01 4.589034e+00 > Energy of MO: 10 unocc 1.840835e-01 5.009206e+00 > Energy of MO: 11 unocc 1.860957e-01 5.063963e+00 > Energy of MO: 12 unocc 1.889970e-01 5.142911e+00 > Energy of MO: 13 unocc 1.950440e-01 5.307459e+00 < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 > Electronic energy(SCF): -1.246037e+01 -3.390666e+02 < Core repulsion energy: 2.193170e+01 5.967968e+02 > Core repulsion energy: 2.193186e+01 5.968010e+02 < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 > Total Dipole moment(SCF): -1.963653e-02 -3.311219e-02 -1.351121e-02 4.079906e-02 -4.991109e-02 -8.416281e-02 -3.434208e-02 1.037009e-01 < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 > Electronic Dipole moment(SCF): 7.819825e-03 -2.177256e-02 5.450633e-04 2.314068e-02 1.987602e-02 -5.534034e-02 1.385413e-03 5.881775e-02 < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 > Core Dipole moment: -2.745636e-02 -1.133963e-02 -1.405628e-02 3.286362e-02 -6.978711e-02 -2.882248e-02 -3.572750e-02 8.353101e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164431e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148381e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498652e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945588e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.031021e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042971e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030047e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579843e-02 < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) < Excitation energies: 5 3.178710e-01 8.649778e+00 5.948054e-01 (5 -> 13) < Excitation energies: 6 3.183084e-01 8.661682e+00 7.451121e-01 (6 -> 8) < Excitation energies: 7 3.240029e-01 8.816637e+00 6.177533e-01 (6 -> 9) < Excitation energies: 8 3.258100e-01 8.865812e+00 7.473857e-01 (5 -> 9) < Excitation energies: 9 3.279863e-01 8.925034e+00 5.189882e-01 (4 -> 11) < Excitation energies: 10 3.316243e-01 9.024030e+00 5.457300e-01 (5 -> 13) < Excitation energies: 11 3.426513e-01 9.324091e+00 -4.963833e-01 (5 -> 8) < Excitation energies: 12 3.446905e-01 9.379582e+00 5.706248e-01 (5 -> 10) < Excitation energies: 13 3.471716e-01 9.447095e+00 -4.819567e-01 (4 -> 7) < Excitation energies: 14 3.617492e-01 9.843775e+00 6.480616e-01 (5 -> 12) < Excitation energies: 15 3.642810e-01 9.912669e+00 8.032183e-01 (6 -> 13) < Excitation energies: 16 3.679697e-01 1.001304e+01 8.145238e-01 (4 -> 7) < Excitation energies: 17 3.757682e-01 1.022526e+01 7.790193e-01 (4 -> 8) < Excitation energies: 18 3.784480e-01 1.029818e+01 8.943960e-01 (4 -> 10) < Excitation energies: 19 3.823073e-01 1.040319e+01 -7.320612e-01 (4 -> 12) < Excitation energies: 20 3.928118e-01 1.068904e+01 -7.024904e-01 (4 -> 9) < Excitation energies: 21 4.089445e-01 1.112804e+01 8.026463e-01 (4 -> 13) < Excitation energies: 22 4.275059e-01 1.163312e+01 7.177800e-01 (3 -> 9) < Excitation energies: 23 4.326252e-01 1.177243e+01 7.213255e-01 (2 -> 9) < Excitation energies: 24 4.607239e-01 1.253704e+01 9.191427e-01 (3 -> 7) < Excitation energies: 25 4.644466e-01 1.263834e+01 7.508677e-01 (3 -> 8) < Excitation energies: 26 4.662517e-01 1.268746e+01 7.812099e-01 (2 -> 7) < Excitation energies: 27 4.714566e-01 1.282909e+01 8.797335e-01 (2 -> 8) < Excitation energies: 28 4.831431e-01 1.314710e+01 8.566533e-01 (3 -> 10) < Excitation energies: 29 4.870171e-01 1.325252e+01 6.566026e-01 (3 -> 12) < Excitation energies: 30 4.897815e-01 1.332774e+01 7.116340e-01 (2 -> 10) < Excitation energies: 31 4.946178e-01 1.345934e+01 5.874038e-01 (3 -> 11) < Excitation energies: 32 4.948849e-01 1.346661e+01 6.743456e-01 (2 -> 12) < Excitation energies: 33 5.002380e-01 1.361228e+01 5.509949e-01 (2 -> 11) < Excitation energies: 34 5.061674e-01 1.377363e+01 9.110347e-01 (3 -> 13) < Excitation energies: 35 5.093660e-01 1.386066e+01 7.969483e-01 (2 -> 13) < Excitation energies: 36 7.534877e-01 2.050361e+01 9.839492e-01 (1 -> 7) < Excitation energies: 37 7.562392e-01 2.057848e+01 9.757169e-01 (1 -> 8) < Excitation energies: 38 7.648540e-01 2.081290e+01 8.700821e-01 (1 -> 9) < Excitation energies: 39 7.832327e-01 2.131302e+01 9.178070e-01 (1 -> 10) < Excitation energies: 40 7.867764e-01 2.140945e+01 -6.449153e-01 (1 -> 12) < Excitation energies: 41 7.886985e-01 2.146175e+01 5.919259e-01 (1 -> 12) < Excitation energies: 42 8.041540e-01 2.188232e+01 8.841613e-01 (1 -> 13) < Excitation energies: 43 1.073199e+00 2.920347e+01 7.699134e-01 (0 -> 9) < Excitation energies: 44 1.118208e+00 3.042824e+01 9.864759e-01 (0 -> 7) < Excitation energies: 45 1.122629e+00 3.054853e+01 9.486642e-01 (0 -> 8) < Excitation energies: 46 1.142621e+00 3.109256e+01 9.227916e-01 (0 -> 10) < Excitation energies: 47 1.147407e+00 3.122277e+01 -7.919972e-01 (0 -> 12) < Excitation energies: 48 1.151822e+00 3.134293e+01 6.448211e-01 (0 -> 11) < Excitation energies: 49 1.165910e+00 3.172628e+01 9.138845e-01 (0 -> 13) > Excitation energies: 1 2.909095e-01 7.916114e+00 7.073252e-01 (6 -> 7) > Excitation energies: 2 3.076002e-01 8.370294e+00 6.079807e-01 (6 -> 11) > Excitation energies: 3 3.114508e-01 8.475076e+00 5.195154e-01 (5 -> 11) > Excitation energies: 4 3.126362e-01 8.507331e+00 6.435862e-01 (6 -> 12) > Excitation energies: 5 3.178793e-01 8.650005e+00 5.948428e-01 (5 -> 13) > Excitation energies: 6 3.183191e-01 8.661974e+00 7.451946e-01 (6 -> 8) > Excitation energies: 7 3.240169e-01 8.817019e+00 6.168006e-01 (6 -> 9) > Excitation energies: 8 3.258088e-01 8.865780e+00 7.452048e-01 (5 -> 9) > Excitation energies: 9 3.279750e-01 8.924725e+00 5.177573e-01 (4 -> 11) > Excitation energies: 10 3.316278e-01 9.024124e+00 5.457509e-01 (5 -> 13) > Excitation energies: 11 3.426652e-01 9.324470e+00 -4.965665e-01 (5 -> 8) > Excitation energies: 12 3.447038e-01 9.379944e+00 5.710439e-01 (5 -> 10) > Excitation energies: 13 3.471870e-01 9.447515e+00 -4.823003e-01 (4 -> 7) > Excitation energies: 14 3.617618e-01 9.844118e+00 6.480748e-01 (5 -> 12) > Excitation energies: 15 3.642943e-01 9.913031e+00 8.032048e-01 (6 -> 13) > Excitation energies: 16 3.679695e-01 1.001304e+01 8.143166e-01 (4 -> 7) > Excitation energies: 17 3.757670e-01 1.022522e+01 7.787634e-01 (4 -> 8) > Excitation energies: 18 3.784397e-01 1.029795e+01 8.945937e-01 (4 -> 10) > Excitation energies: 19 3.822967e-01 1.040290e+01 -7.319536e-01 (4 -> 12) > Excitation energies: 20 3.928029e-01 1.068880e+01 -7.020749e-01 (4 -> 9) > Excitation energies: 21 4.089362e-01 1.112781e+01 8.026013e-01 (4 -> 13) > Excitation energies: 22 4.275039e-01 1.163307e+01 7.179328e-01 (3 -> 9) > Excitation energies: 23 4.326201e-01 1.177229e+01 7.214863e-01 (2 -> 9) > Excitation energies: 24 4.607430e-01 1.253755e+01 9.191305e-01 (3 -> 7) > Excitation energies: 25 4.644637e-01 1.263880e+01 7.506758e-01 (3 -> 8) > Excitation energies: 26 4.662682e-01 1.268791e+01 7.811109e-01 (2 -> 7) > Excitation energies: 27 4.714703e-01 1.282946e+01 8.796076e-01 (2 -> 8) > Excitation energies: 28 4.831567e-01 1.314747e+01 8.567402e-01 (3 -> 10) > Excitation energies: 29 4.870288e-01 1.325283e+01 6.564576e-01 (3 -> 12) > Excitation energies: 30 4.897934e-01 1.332806e+01 7.117295e-01 (2 -> 10) > Excitation energies: 31 4.946317e-01 1.345972e+01 5.873703e-01 (3 -> 11) > Excitation energies: 32 4.948937e-01 1.346685e+01 6.741797e-01 (2 -> 12) > Excitation energies: 33 5.002485e-01 1.361256e+01 5.513669e-01 (2 -> 11) > Excitation energies: 34 5.061777e-01 1.377391e+01 9.110587e-01 (3 -> 13) > Excitation energies: 35 5.093745e-01 1.386090e+01 7.969058e-01 (2 -> 13) > Excitation energies: 36 7.535127e-01 2.050429e+01 9.839477e-01 (1 -> 7) > Excitation energies: 37 7.562604e-01 2.057906e+01 9.757015e-01 (1 -> 8) > Excitation energies: 38 7.648596e-01 2.081306e+01 8.703450e-01 (1 -> 9) > Excitation energies: 39 7.832503e-01 2.131350e+01 9.179282e-01 (1 -> 10) > Excitation energies: 40 7.867923e-01 2.140988e+01 -6.450516e-01 (1 -> 12) > Excitation energies: 41 7.887177e-01 2.146227e+01 5.918074e-01 (1 -> 12) > Excitation energies: 42 8.041692e-01 2.188273e+01 8.841539e-01 (1 -> 13) > Excitation energies: 43 1.073198e+00 2.920345e+01 7.700644e-01 (0 -> 9) > Excitation energies: 44 1.118224e+00 3.042866e+01 9.864787e-01 (0 -> 7) > Excitation energies: 45 1.122642e+00 3.054888e+01 9.485418e-01 (0 -> 8) > Excitation energies: 46 1.142632e+00 3.109284e+01 9.229427e-01 (0 -> 10) > Excitation energies: 47 1.147415e+00 3.122299e+01 -7.918901e-01 (0 -> 12) > Excitation energies: 48 1.151832e+00 3.134320e+01 6.450562e-01 (0 -> 11) > Excitation energies: 49 1.165917e+00 3.172648e+01 9.138773e-01 (0 -> 13) < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765281e-02 -3.348396e-02 -2.193807e-02 4.375016e-02 -4.486897e-02 -8.510776e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205329e-02 -2.152339e-01 1.341045e-01 2.665377e-01 < Total dipole moment: 3 -5.264067e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028233e-02 -1.046989e-02 1.027462e-01 2.387685e-01 1.023875e-01 -2.661180e-02 2.611547e-01 < Total dipole moment: 5 -1.608847e-02 -2.852766e-02 -2.957065e-02 4.412584e-02 -4.089282e-02 -7.251009e-02 -7.516111e-02 1.121567e-01 < Total dipole moment: 6 6.053969e-02 -1.704598e-02 -5.640159e-04 6.289625e-02 1.538766e-01 -4.332656e-02 -1.433586e-03 1.598663e-01 < Total dipole moment: 7 -9.277824e-03 -3.128894e-02 -1.322449e-02 3.521310e-02 -2.358188e-02 -7.952856e-02 -3.361330e-02 8.950280e-02 < Total dipole moment: 8 -2.691144e-02 -4.313278e-02 9.961015e-03 5.180621e-02 -6.840206e-02 -1.096326e-01 2.531838e-02 1.316783e-01 < Total dipole moment: 9 -4.092099e-02 -6.950002e-02 3.205459e-02 8.678869e-02 -1.040108e-01 -1.766515e-01 8.147466e-02 2.205949e-01 < Total dipole moment: 10 8.151589e-03 5.593078e-03 -2.284285e-02 2.489030e-02 2.071928e-02 1.421619e-02 -5.806075e-02 6.326484e-02 < Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 < Total dipole moment: 12 1.507253e-03 -2.908818e-02 -2.597531e-02 3.902705e-02 3.831056e-03 -7.393478e-02 -6.602266e-02 9.919688e-02 < Total dipole moment: 13 -1.226980e-02 -3.422576e-02 -2.607696e-03 3.645203e-02 -3.118674e-02 -8.699321e-02 -6.628102e-03 9.265184e-02 < Total dipole moment: 14 7.459945e-02 4.377328e-02 -3.608960e-02 9.372106e-02 1.896129e-01 1.112606e-01 -9.173063e-02 2.382152e-01 < Total dipole moment: 15 9.159557e-03 -1.346097e-02 -1.422421e-02 2.161997e-02 2.328128e-02 -3.421437e-02 -3.615434e-02 5.495250e-02 < Total dipole moment: 16 -6.685179e-02 -5.944364e-02 -7.377801e-03 8.976157e-02 -1.699203e-01 -1.510907e-01 -1.875250e-02 2.281512e-01 < Total dipole moment: 17 -2.583571e-02 -5.428177e-02 -1.610152e-04 6.011672e-02 -6.566783e-02 -1.379705e-01 -4.092598e-04 1.528015e-01 < Total dipole moment: 18 -4.882019e-02 -8.038750e-02 -1.301226e-01 1.605536e-01 -1.240886e-01 -2.043247e-01 -3.307387e-01 4.080866e-01 < Total dipole moment: 19 7.494248e-02 5.486729e-02 2.924442e-03 9.292657e-02 1.904848e-01 1.394588e-01 7.433191e-03 2.361958e-01 < Total dipole moment: 20 -2.992574e-02 -6.498402e-02 2.992005e-02 7.754793e-02 -7.606367e-02 -1.651729e-01 7.604919e-02 1.971072e-01 < Total dipole moment: 21 9.403121e-03 1.774256e-02 -1.795748e-02 2.693860e-02 2.390035e-02 4.509710e-02 -4.564337e-02 6.847111e-02 < Total dipole moment: 22 -1.048933e-01 -9.056808e-02 3.480089e-02 1.428856e-01 -2.666122e-01 -2.302012e-01 8.845505e-02 3.631789e-01 < Total dipole moment: 23 -2.615873e-02 -5.161116e-02 2.019305e-02 6.128418e-02 -6.648888e-02 -1.311825e-01 5.132563e-02 1.557689e-01 < Total dipole moment: 24 -1.358297e-01 -6.900269e-02 -4.655574e-02 1.593063e-01 -3.452446e-01 -1.753874e-01 -1.183329e-01 4.049164e-01 < Total dipole moment: 25 -6.005022e-02 -4.662056e-02 -2.323934e-02 7.949574e-02 -1.526325e-01 -1.184977e-01 -5.906853e-02 2.020581e-01 < Total dipole moment: 26 -7.235591e-02 -4.172766e-02 -4.583463e-02 9.527533e-02 -1.839104e-01 -1.060612e-01 -1.165000e-01 2.421658e-01 < Total dipole moment: 27 -7.226616e-03 -2.598740e-02 -2.243811e-02 3.508615e-02 -1.836823e-02 -6.605340e-02 -5.703200e-02 8.918011e-02 < Total dipole moment: 28 -9.564964e-02 -8.268989e-02 -1.202978e-01 1.745223e-01 -2.431172e-01 -2.101768e-01 -3.057665e-01 4.435915e-01 < Total dipole moment: 29 9.393161e-03 1.168619e-02 -3.531657e-02 3.836742e-02 2.387504e-02 2.970334e-02 -8.976578e-02 9.752026e-02 < Total dipole moment: 30 -1.161912e-02 -2.351232e-02 -7.906783e-02 8.330399e-02 -2.953285e-02 -5.976238e-02 -2.009704e-01 2.117377e-01 < Total dipole moment: 31 -8.267676e-02 -7.628849e-02 5.096967e-02 1.235042e-01 -2.101434e-01 -1.939060e-01 1.295520e-01 3.139164e-01 < Total dipole moment: 32 4.810368e-02 3.851550e-02 -1.269272e-03 6.163618e-02 1.222674e-01 9.789666e-02 -3.226167e-03 1.566636e-01 < Total dipole moment: 33 -2.811978e-02 -3.857328e-02 2.920900e-02 5.596235e-02 -7.147336e-02 -9.804351e-02 7.424188e-02 1.422421e-01 < Total dipole moment: 34 -9.813004e-02 -3.802241e-02 -4.357036e-03 1.053290e-01 -2.494217e-01 -9.664334e-02 -1.107448e-02 2.677196e-01 < Total dipole moment: 35 -1.023952e-04 1.925997e-02 -1.336800e-02 2.344484e-02 -2.602626e-04 4.895398e-02 -3.397806e-02 5.959084e-02 < Total dipole moment: 36 -6.598047e-02 -5.885340e-02 -4.473871e-02 9.908934e-02 -1.677057e-01 -1.495905e-01 -1.137145e-01 2.518600e-01 < Total dipole moment: 37 7.359329e-03 -5.913991e-02 -1.893517e-02 6.253183e-02 1.870555e-02 -1.503187e-01 -4.812841e-02 1.589401e-01 < Total dipole moment: 38 5.730343e-03 -6.623702e-02 1.251263e-02 6.765165e-02 1.456508e-02 -1.683577e-01 3.180393e-02 1.719534e-01 < Total dipole moment: 39 -2.157499e-02 -8.439206e-02 -1.430637e-01 1.674954e-01 -5.483816e-02 -2.145033e-01 -3.636317e-01 4.257310e-01 < Total dipole moment: 40 4.496866e-02 -1.280590e-02 3.761089e-02 6.000625e-02 1.142989e-01 -3.254935e-02 9.559738e-02 1.525207e-01 < Total dipole moment: 41 3.498338e-02 -3.007534e-02 4.315134e-02 6.316962e-02 8.891891e-02 -7.644391e-02 1.096798e-01 1.605612e-01 < Total dipole moment: 42 1.948897e-02 3.242120e-03 -1.527158e-02 2.497103e-02 4.953603e-02 8.240650e-03 -3.881648e-02 6.347004e-02 < Total dipole moment: 43 -6.190267e-02 -9.193930e-02 1.425431e-02 1.117495e-01 -1.573409e-01 -2.336864e-01 3.623086e-02 2.840391e-01 < Total dipole moment: 44 -1.233893e-01 -7.706504e-02 -5.350470e-02 1.550055e-01 -3.136244e-01 -1.958798e-01 -1.359954e-01 3.939847e-01 < Total dipole moment: 45 -4.739734e-02 -7.604696e-02 -2.886469e-02 9.414254e-02 -1.204720e-01 -1.932921e-01 -7.336673e-02 2.392865e-01 < Total dipole moment: 46 -8.042764e-02 -1.050861e-01 -1.515290e-01 2.011784e-01 -2.044267e-01 -2.671023e-01 -3.851484e-01 5.113446e-01 < Total dipole moment: 47 6.107025e-02 3.792673e-02 2.309398e-03 7.192598e-02 1.552251e-01 9.640015e-02 5.869905e-03 1.828176e-01 < Total dipole moment: 48 -7.237280e-02 -9.928235e-02 4.672598e-02 1.314463e-01 -1.839534e-01 -2.523506e-01 1.187656e-01 3.341032e-01 < Total dipole moment: 49 -4.968737e-02 -2.341711e-02 -2.310380e-02 5.959011e-02 -1.262927e-01 -5.952036e-02 -5.872402e-02 1.514630e-01 > Total dipole moment: 0 -1.963653e-02 -3.311219e-02 -1.351121e-02 4.079906e-02 -4.991109e-02 -8.416281e-02 -3.434208e-02 1.037009e-01 > Total dipole moment: 1 -1.767733e-02 -3.347357e-02 -2.187408e-02 4.372005e-02 -4.493131e-02 -8.508133e-02 -5.559838e-02 1.111253e-01 > Total dipole moment: 2 -3.230548e-02 -8.471809e-02 5.280261e-02 1.049234e-01 -8.211235e-02 -2.153319e-01 1.342109e-01 2.666887e-01 > Total dipole moment: 3 -5.287982e-02 -6.061452e-02 2.559027e-02 8.441124e-02 -1.344071e-01 -1.540668e-01 6.504400e-02 2.145520e-01 > Total dipole moment: 4 9.392081e-02 4.029678e-02 -1.061391e-02 1.027502e-01 2.387229e-01 1.024242e-01 -2.697789e-02 2.611650e-01 > Total dipole moment: 5 -1.625010e-02 -2.845422e-02 -2.964422e-02 4.418697e-02 -4.130365e-02 -7.232344e-02 -7.534810e-02 1.123121e-01 > Total dipole moment: 6 6.062276e-02 -1.704013e-02 -5.121990e-04 6.297418e-02 1.540877e-01 -4.331170e-02 -1.301880e-03 1.600644e-01 > Total dipole moment: 7 -9.512292e-03 -3.128952e-02 -1.317481e-02 3.525753e-02 -2.417784e-02 -7.953005e-02 -3.348705e-02 8.961573e-02 > Total dipole moment: 8 -2.720093e-02 -4.327988e-02 1.015076e-02 5.211599e-02 -6.913788e-02 -1.100065e-01 2.580066e-02 1.324657e-01 > Total dipole moment: 9 -4.085163e-02 -6.936748e-02 3.188145e-02 8.658597e-02 -1.038345e-01 -1.763146e-01 8.103457e-02 2.200796e-01 > Total dipole moment: 10 7.989468e-03 5.688858e-03 -2.284601e-02 2.486232e-02 2.030721e-02 1.445964e-02 -5.806877e-02 6.319371e-02 > Total dipole moment: 11 -3.903198e-02 -5.422213e-02 1.426957e-04 6.680984e-02 -9.920941e-02 -1.378189e-01 3.626964e-04 1.698137e-01 > Total dipole moment: 12 1.502230e-03 -2.899934e-02 -2.611649e-02 3.905495e-02 3.818289e-03 -7.370898e-02 -6.638151e-02 9.926781e-02 > Total dipole moment: 13 -1.236105e-02 -3.424539e-02 -2.569807e-03 3.649858e-02 -3.141867e-02 -8.704311e-02 -6.531800e-03 9.277015e-02 > Total dipole moment: 14 7.450696e-02 4.380810e-02 -3.608992e-02 9.366386e-02 1.893778e-01 1.113491e-01 -9.173144e-02 2.380698e-01 > Total dipole moment: 15 8.883949e-03 -1.336061e-02 -1.426875e-02 2.147155e-02 2.258075e-02 -3.395930e-02 -3.626754e-02 5.457526e-02 > Total dipole moment: 16 -6.676380e-02 -5.944901e-02 -7.254096e-03 8.968953e-02 -1.696967e-01 -1.511043e-01 -1.843808e-02 2.279681e-01 > Total dipole moment: 17 -2.581718e-02 -5.432131e-02 -8.877664e-05 6.014432e-02 -6.562074e-02 -1.380710e-01 -2.256478e-04 1.528717e-01 > Total dipole moment: 18 -4.867635e-02 -8.028515e-02 -1.301306e-01 1.604652e-01 -1.237230e-01 -2.040645e-01 -3.307591e-01 4.078618e-01 > Total dipole moment: 19 7.487384e-02 5.482835e-02 2.936237e-03 9.284859e-02 1.903103e-01 1.393598e-01 7.463172e-03 2.359976e-01 > Total dipole moment: 20 -2.995732e-02 -6.505381e-02 2.997058e-02 7.763810e-02 -7.614392e-02 -1.653503e-01 7.617764e-02 1.973364e-01 > Total dipole moment: 21 9.273528e-03 1.788242e-02 -1.794861e-02 2.698021e-02 2.357096e-02 4.545260e-02 -4.562082e-02 6.857688e-02 > Total dipole moment: 22 -1.047846e-01 -9.058660e-02 3.483495e-02 1.428258e-01 -2.663359e-01 -2.302482e-01 8.854162e-02 3.630271e-01 > Total dipole moment: 23 -2.589625e-02 -5.173270e-02 2.021827e-02 6.128349e-02 -6.582171e-02 -1.314914e-01 5.138973e-02 1.557671e-01 > Total dipole moment: 24 -1.356161e-01 -6.893387e-02 -4.641416e-02 1.590531e-01 -3.447019e-01 -1.752125e-01 -1.179730e-01 4.042727e-01 > Total dipole moment: 25 -5.982929e-02 -4.663501e-02 -2.315843e-02 7.931382e-02 -1.520709e-01 -1.185344e-01 -5.886286e-02 2.015957e-01 > Total dipole moment: 26 -7.205647e-02 -4.174277e-02 -4.571089e-02 9.499515e-02 -1.831493e-01 -1.060996e-01 -1.161855e-01 2.414536e-01 > Total dipole moment: 27 -6.942150e-03 -2.608447e-02 -2.236276e-02 3.505262e-02 -1.764519e-02 -6.630013e-02 -5.684047e-02 8.909488e-02 > Total dipole moment: 28 -9.542682e-02 -8.258802e-02 -1.202040e-01 1.742873e-01 -2.425508e-01 -2.099178e-01 -3.055281e-01 4.429941e-01 > Total dipole moment: 29 9.560249e-03 1.163808e-02 -3.529672e-02 3.837579e-02 2.429973e-02 2.958104e-02 -8.971532e-02 9.754155e-02 > Total dipole moment: 30 -1.134529e-02 -2.352996e-02 -7.901641e-02 8.322240e-02 -2.883685e-02 -5.980720e-02 -2.008397e-01 2.115303e-01 > Total dipole moment: 31 -8.248944e-02 -7.621463e-02 5.093536e-02 1.233191e-01 -2.096673e-01 -1.937183e-01 1.294648e-01 3.134458e-01 > Total dipole moment: 32 4.822576e-02 3.833942e-02 -1.160333e-03 6.161966e-02 1.225777e-01 9.744911e-02 -2.949272e-03 1.566216e-01 > Total dipole moment: 33 -2.805142e-02 -3.873829e-02 2.928449e-02 5.608135e-02 -7.129960e-02 -9.846292e-02 7.443376e-02 1.425446e-01 > Total dipole moment: 34 -9.822139e-02 -3.786057e-02 -4.324574e-03 1.053545e-01 -2.496539e-01 -9.623199e-02 -1.099197e-02 2.677844e-01 > Total dipole moment: 35 3.664261e-05 1.936156e-02 -1.334987e-02 2.351787e-02 9.313625e-05 4.921220e-02 -3.393198e-02 5.977649e-02 > Total dipole moment: 36 -6.602816e-02 -5.882353e-02 -4.455377e-02 9.902002e-02 -1.678269e-01 -1.495145e-01 -1.132444e-01 2.516838e-01 > Total dipole moment: 37 7.294794e-03 -5.920306e-02 -1.881924e-02 6.254903e-02 1.854152e-02 -1.504792e-01 -4.783374e-02 1.589838e-01 > Total dipole moment: 38 5.542161e-03 -6.625625e-02 1.256149e-02 6.766386e-02 1.408677e-02 -1.684066e-01 3.192813e-02 1.719844e-01 > Total dipole moment: 39 -2.163470e-02 -8.431805e-02 -1.429501e-01 1.673688e-01 -5.498994e-02 -2.143151e-01 -3.633430e-01 4.254092e-01 > Total dipole moment: 40 4.487413e-02 -1.280186e-02 3.760804e-02 5.993280e-02 1.140587e-01 -3.253909e-02 9.559013e-02 1.523340e-01 > Total dipole moment: 41 3.472867e-02 -3.025041e-02 4.325372e-02 6.318269e-02 8.827149e-02 -7.688889e-02 1.099400e-01 1.605944e-01 > Total dipole moment: 42 1.913790e-02 3.355369e-03 -1.519746e-02 2.466740e-02 4.864371e-02 8.528498e-03 -3.862810e-02 6.269829e-02 > Total dipole moment: 43 -6.177148e-02 -9.200278e-02 1.429720e-02 1.117347e-01 -1.570075e-01 -2.338478e-01 3.633988e-02 2.840013e-01 > Total dipole moment: 44 -1.231306e-01 -7.704492e-02 -5.332878e-02 1.547289e-01 -3.129669e-01 -1.958287e-01 -1.355483e-01 3.932817e-01 > Total dipole moment: 45 -4.715485e-02 -7.610706e-02 -2.876437e-02 9.403858e-02 -1.198557e-01 -1.934449e-01 -7.311176e-02 2.390223e-01 > Total dipole moment: 46 -8.017145e-02 -1.050144e-01 -1.514493e-01 2.009785e-01 -2.037755e-01 -2.669201e-01 -3.849457e-01 5.108365e-01 > Total dipole moment: 47 6.116626e-02 3.781766e-02 2.363825e-03 7.195189e-02 1.554692e-01 9.612293e-02 6.008245e-03 1.828835e-01 > Total dipole moment: 48 -7.223127e-02 -9.938194e-02 4.678567e-02 1.314649e-01 -1.835936e-01 -2.526037e-01 1.189173e-01 3.341506e-01 > Total dipole moment: 49 -4.971877e-02 -2.327398e-02 -2.305212e-02 5.954019e-02 -1.263725e-01 -5.915656e-02 -5.859266e-02 1.513361e-01 < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824346e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543036e-02 -5.643985e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624363e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175396e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498279e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349994e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668016e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323168e-03 3.358353e-01 < Electronic dipole moment: 5 1.156941e-02 -1.724883e-02 -1.543275e-02 2.587553e-02 2.940651e-02 -4.384217e-02 -3.922614e-02 6.576906e-02 < Electronic dipole moment: 6 8.819757e-02 -5.767154e-03 1.357389e-02 8.942216e-02 2.241759e-01 -1.465865e-02 3.450138e-02 2.272885e-01 < Electronic dipole moment: 7 1.838006e-02 -2.001012e-02 9.134150e-04 2.718576e-02 4.671745e-02 -5.086065e-02 2.321670e-03 6.909932e-02 < Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 < Electronic dipole moment: 9 -1.326311e-02 -5.822120e-02 4.619249e-02 7.549413e-02 -3.371146e-02 -1.479836e-01 1.174096e-01 1.918870e-01 < Electronic dipole moment: 10 3.580947e-02 1.687190e-02 -8.704952e-03 4.053092e-02 9.101861e-02 4.288410e-02 -2.212579e-02 1.030193e-01 < Electronic dipole moment: 11 -1.128726e-02 -4.290453e-02 1.413670e-02 4.656229e-02 -2.868936e-02 -1.090525e-01 3.593191e-02 1.183496e-01 < Electronic dipole moment: 12 2.916513e-02 -1.780935e-02 -1.183741e-02 3.616493e-02 7.413039e-02 -4.526687e-02 -3.008769e-02 9.192210e-02 < Electronic dipole moment: 13 1.538807e-02 -2.294693e-02 1.153021e-02 2.993827e-02 3.911259e-02 -5.832530e-02 2.930687e-02 7.609552e-02 < Electronic dipole moment: 14 1.022573e-01 5.505210e-02 -2.195170e-02 1.181913e-01 2.599122e-01 1.399285e-01 -5.579566e-02 3.004123e-01 < Electronic dipole moment: 15 3.681744e-02 -2.182145e-03 -8.630955e-05 3.688215e-02 9.358061e-02 -5.546460e-03 -2.193770e-04 9.374509e-02 < Electronic dipole moment: 16 -3.919391e-02 -4.816482e-02 6.760100e-03 6.246368e-02 -9.962100e-02 -1.224228e-01 1.718246e-02 1.587669e-01 < Electronic dipole moment: 17 1.822172e-03 -4.300294e-02 1.397689e-02 4.525403e-02 4.631500e-03 -1.093026e-01 3.552571e-02 1.150243e-01 < Electronic dipole moment: 18 -2.116231e-02 -6.910868e-02 -1.159847e-01 1.366613e-01 -5.378924e-02 -1.756568e-01 -2.948038e-01 3.473584e-01 < Electronic dipole moment: 19 1.026004e-01 6.614611e-02 1.706234e-02 1.232610e-01 2.607842e-01 1.681267e-01 4.336816e-02 3.132982e-01 < Electronic dipole moment: 20 -2.267864e-03 -5.370520e-02 4.405795e-02 6.950176e-02 -5.764337e-03 -1.365050e-01 1.119842e-01 1.766559e-01 < Electronic dipole moment: 21 3.706100e-02 2.902138e-02 -3.819580e-03 4.722655e-02 9.419968e-02 7.376501e-02 -9.708407e-03 1.200380e-01 < Electronic dipole moment: 22 -7.723541e-02 -7.928926e-02 4.893879e-02 1.210252e-01 -1.963129e-01 -2.015332e-01 1.243900e-01 3.076155e-01 < Electronic dipole moment: 23 1.499146e-03 -4.033234e-02 3.433095e-02 5.298641e-02 3.810449e-03 -1.025146e-01 8.726060e-02 1.346780e-01 < Electronic dipole moment: 24 -1.081718e-01 -5.772387e-02 -3.241784e-02 1.268231e-01 -2.749453e-01 -1.467195e-01 -8.239796e-02 3.223522e-01 < Electronic dipole moment: 25 -3.239234e-02 -3.534174e-02 -9.101440e-03 4.879691e-02 -8.233314e-02 -8.982976e-02 -2.313356e-02 1.240294e-01 < Electronic dipole moment: 26 -4.469804e-02 -3.044884e-02 -3.169672e-02 6.268755e-02 -1.136111e-01 -7.739324e-02 -8.056505e-02 1.593359e-01 < Electronic dipole moment: 27 2.043126e-02 -1.470858e-02 -8.300208e-03 2.650797e-02 5.193110e-02 -3.738549e-02 -2.109703e-02 6.737654e-02 < Electronic dipole moment: 28 -6.799176e-02 -7.141107e-02 -1.061599e-01 1.448873e-01 -1.728178e-01 -1.815089e-01 -2.698315e-01 3.682669e-01 < Electronic dipole moment: 29 3.705104e-02 2.296501e-02 -2.117867e-02 4.846346e-02 9.417437e-02 5.837125e-02 -5.383082e-02 1.231819e-01 < Electronic dipole moment: 30 1.603876e-02 -1.223350e-02 -6.492993e-02 6.799115e-02 4.076648e-02 -3.109446e-02 -1.650355e-01 1.728163e-01 < Electronic dipole moment: 31 -5.501888e-02 -6.500967e-02 6.510757e-02 1.072023e-01 -1.398441e-01 -1.652381e-01 1.654870e-01 2.724811e-01 < Electronic dipole moment: 32 7.576156e-02 4.979433e-02 1.286863e-02 9.156905e-02 1.925667e-01 1.265646e-01 3.270880e-02 2.327454e-01 < Electronic dipole moment: 33 -4.618976e-04 -2.729446e-02 4.334690e-02 5.122650e-02 -1.174027e-03 -6.937560e-02 1.101769e-01 1.302048e-01 < Electronic dipole moment: 34 -7.047216e-02 -2.674358e-02 9.780865e-03 7.600796e-02 -1.791224e-01 -6.797543e-02 2.486048e-02 1.931930e-01 < Electronic dipole moment: 35 2.755548e-02 3.053880e-02 7.699046e-04 4.114019e-02 7.003907e-02 7.762189e-02 1.956903e-03 1.045680e-01 < Electronic dipole moment: 36 -3.832259e-02 -4.757458e-02 -3.060081e-02 6.832548e-02 -9.740633e-02 -1.209225e-01 -7.777952e-02 1.736661e-01 < Electronic dipole moment: 37 3.501721e-02 -4.786109e-02 -4.797270e-03 5.949708e-02 8.900488e-02 -1.216508e-01 -1.219345e-02 1.512265e-01 < Electronic dipole moment: 38 3.338822e-02 -5.495820e-02 2.665053e-02 6.960911e-02 8.486441e-02 -1.396898e-01 6.773890e-02 1.769287e-01 < Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 < Electronic dipole moment: 40 7.262654e-02 -1.527074e-03 5.174880e-02 8.919015e-02 1.845983e-01 -3.881435e-03 1.315323e-01 2.266988e-01 < Electronic dipole moment: 41 6.264126e-02 -1.879652e-02 5.728924e-02 8.694420e-02 1.592182e-01 -4.777599e-02 1.456147e-01 2.209902e-01 < Electronic dipole moment: 42 4.714685e-02 1.452094e-02 -1.133675e-03 4.934540e-02 1.198354e-01 3.690856e-02 -2.881514e-03 1.254235e-01 < Electronic dipole moment: 43 -3.424479e-02 -8.066048e-02 2.839221e-02 9.211371e-02 -8.704160e-02 -2.050185e-01 7.216583e-02 2.341298e-01 < Electronic dipole moment: 44 -9.573145e-02 -6.578622e-02 -3.936680e-02 1.226462e-01 -2.433251e-01 -1.672119e-01 -1.000604e-01 3.117355e-01 < Electronic dipole moment: 45 -1.973946e-02 -6.476813e-02 -1.472678e-02 6.929239e-02 -5.017271e-02 -1.646242e-01 -3.743176e-02 1.761237e-01 < Electronic dipole moment: 46 -5.276977e-02 -9.380730e-02 -1.373911e-01 1.745302e-01 -1.341274e-01 -2.384344e-01 -3.492135e-01 4.436115e-01 < Electronic dipole moment: 47 8.872813e-02 4.920555e-02 1.644730e-02 1.027832e-01 2.255245e-01 1.250681e-01 4.180487e-02 2.612488e-01 < Electronic dipole moment: 48 -4.471492e-02 -8.800352e-02 6.086389e-02 1.159675e-01 -1.136540e-01 -2.236827e-01 1.547006e-01 2.947600e-01 < Electronic dipole moment: 49 -2.202950e-02 -1.213828e-02 -8.965900e-03 2.670251e-02 -5.599340e-02 -3.085245e-02 -2.278905e-02 6.787102e-02 > Electronic dipole moment: 0 7.819825e-03 -2.177256e-02 5.450633e-04 2.314068e-02 1.987602e-02 -5.534034e-02 1.385413e-03 5.881775e-02 > Electronic dipole moment: 1 9.779022e-03 -2.213393e-02 -7.817804e-03 2.542948e-02 2.485580e-02 -5.625886e-02 -1.987088e-02 6.463530e-02 > Electronic dipole moment: 2 -4.849124e-03 -7.337846e-02 6.685888e-02 9.938824e-02 -1.232525e-02 -1.865095e-01 1.699384e-01 2.526198e-01 > Electronic dipole moment: 3 -2.542347e-02 -4.927488e-02 3.964655e-02 6.816316e-02 -6.462003e-02 -1.252443e-01 1.007715e-01 1.732535e-01 > Electronic dipole moment: 4 1.213772e-01 5.163641e-02 3.442360e-03 1.319492e-01 3.085100e-01 1.312467e-01 8.749609e-03 3.353814e-01 > Electronic dipole moment: 5 1.120625e-02 -1.711459e-02 -1.558794e-02 2.571912e-02 2.848346e-02 -4.350096e-02 -3.962061e-02 6.537151e-02 > Electronic dipole moment: 6 8.807911e-02 -5.700498e-03 1.354408e-02 8.929651e-02 2.238748e-01 -1.448922e-02 3.442562e-02 2.269691e-01 > Electronic dipole moment: 7 1.794406e-02 -1.994989e-02 8.814605e-04 2.684706e-02 4.560927e-02 -5.070758e-02 2.240449e-03 6.823843e-02 > Electronic dipole moment: 8 2.554242e-04 -3.194025e-02 2.420704e-02 4.007774e-02 6.492236e-04 -8.118404e-02 6.152816e-02 1.018675e-01 > Electronic dipole moment: 9 -1.339528e-02 -5.802785e-02 4.593772e-02 7.521263e-02 -3.404741e-02 -1.474921e-01 1.167621e-01 1.911715e-01 > Electronic dipole moment: 10 3.544582e-02 1.702849e-02 -8.789731e-03 4.029436e-02 9.009431e-02 4.328211e-02 -2.234127e-02 1.024181e-01 > Electronic dipole moment: 11 -1.157562e-02 -4.288249e-02 1.419897e-02 4.663169e-02 -2.942231e-02 -1.089965e-01 3.609019e-02 1.185259e-01 > Electronic dipole moment: 12 2.895859e-02 -1.765971e-02 -1.206022e-02 3.599880e-02 7.360540e-02 -4.488651e-02 -3.065402e-02 9.149985e-02 > Electronic dipole moment: 13 1.509530e-02 -2.290575e-02 1.148647e-02 2.974022e-02 3.836844e-02 -5.822063e-02 2.919570e-02 7.559211e-02 > Electronic dipole moment: 14 1.019633e-01 5.514773e-02 -2.203364e-02 1.179969e-01 2.591650e-01 1.401716e-01 -5.600394e-02 2.999183e-01 > Electronic dipole moment: 15 3.634030e-02 -2.020981e-03 -2.124709e-04 3.639708e-02 9.236786e-02 -5.136821e-03 -5.400474e-04 9.251216e-02 > Electronic dipole moment: 16 -3.930744e-02 -4.810938e-02 6.802180e-03 6.249685e-02 -9.990957e-02 -1.222819e-01 1.728942e-02 1.588512e-01 > Electronic dipole moment: 17 1.639176e-03 -4.298168e-02 1.396750e-02 4.522392e-02 4.166369e-03 -1.092486e-01 3.550185e-02 1.149478e-01 > Electronic dipole moment: 18 -2.121999e-02 -6.894551e-02 -1.160743e-01 1.366639e-01 -5.393585e-02 -1.752420e-01 -2.950316e-01 3.473651e-01 > Electronic dipole moment: 19 1.023302e-01 6.616798e-02 1.699251e-02 1.230383e-01 2.600975e-01 1.681823e-01 4.319067e-02 3.127321e-01 > Electronic dipole moment: 20 -2.500962e-03 -5.371417e-02 4.402686e-02 6.949699e-02 -6.356812e-03 -1.365278e-01 1.119051e-01 1.766438e-01 > Electronic dipole moment: 21 3.672988e-02 2.922206e-02 -3.892333e-03 4.709738e-02 9.335807e-02 7.427508e-02 -9.893324e-03 1.197096e-01 > Electronic dipole moment: 22 -7.732824e-02 -7.924697e-02 4.889122e-02 1.210376e-01 -1.965488e-01 -2.014257e-01 1.242691e-01 3.076469e-01 > Electronic dipole moment: 23 1.560109e-03 -4.039307e-02 3.427455e-02 5.299791e-02 3.965401e-03 -1.026690e-01 8.711723e-02 1.347073e-01 > Electronic dipole moment: 24 -1.081598e-01 -5.759424e-02 -3.235788e-02 1.267386e-01 -2.749148e-01 -1.463900e-01 -8.224555e-02 3.221374e-01 > Electronic dipole moment: 25 -3.237294e-02 -3.529538e-02 -9.102153e-03 4.875059e-02 -8.228381e-02 -8.971193e-02 -2.313537e-02 1.239117e-01 > Electronic dipole moment: 26 -4.460011e-02 -3.040314e-02 -3.165461e-02 6.257424e-02 -1.133622e-01 -7.727708e-02 -8.045802e-02 1.590479e-01 > Electronic dipole moment: 27 2.051421e-02 -1.474484e-02 -8.306481e-03 2.659399e-02 5.214192e-02 -3.747765e-02 -2.111297e-02 6.759520e-02 > Electronic dipole moment: 28 -6.797047e-02 -7.124838e-02 -1.061477e-01 1.447883e-01 -1.727637e-01 -1.810954e-01 -2.698006e-01 3.680152e-01 > Electronic dipole moment: 29 3.701660e-02 2.297771e-02 -2.124044e-02 4.847020e-02 9.408684e-02 5.840352e-02 -5.398783e-02 1.231990e-01 > Electronic dipole moment: 30 1.611107e-02 -1.219033e-02 -6.496014e-02 6.802933e-02 4.095026e-02 -3.098473e-02 -1.651122e-01 1.729133e-01 > Electronic dipole moment: 31 -5.503308e-02 -6.487500e-02 6.499164e-02 1.070575e-01 -1.398802e-01 -1.648958e-01 1.651923e-01 2.721132e-01 > Electronic dipole moment: 32 7.568212e-02 4.967906e-02 1.289594e-02 9.144450e-02 1.923648e-01 1.262716e-01 3.277822e-02 2.324288e-01 > Electronic dipole moment: 33 -5.950602e-04 -2.739865e-02 4.334076e-02 5.127828e-02 -1.512493e-03 -6.964045e-02 1.101613e-01 1.303364e-01 > Electronic dipole moment: 34 -7.076504e-02 -2.652094e-02 9.731701e-03 7.619552e-02 -1.798668e-01 -6.740952e-02 2.473552e-02 1.936697e-01 > Electronic dipole moment: 35 2.749300e-02 3.070120e-02 7.064097e-04 4.121805e-02 6.988024e-02 7.803467e-02 1.795515e-03 1.047658e-01 > Electronic dipole moment: 36 -3.857181e-02 -4.748389e-02 -3.049749e-02 6.835643e-02 -9.803977e-02 -1.206920e-01 -7.751691e-02 1.737448e-01 > Electronic dipole moment: 37 3.475115e-02 -4.786343e-02 -4.762964e-03 5.934001e-02 8.832863e-02 -1.216567e-01 -1.210625e-02 1.508273e-01 > Electronic dipole moment: 38 3.299852e-02 -5.491662e-02 2.661777e-02 6.937754e-02 8.387388e-02 -1.395842e-01 6.765562e-02 1.763401e-01 > Electronic dipole moment: 39 5.821653e-03 -7.297842e-02 -1.288938e-01 1.482341e-01 1.479717e-02 -1.854927e-01 -3.276155e-01 3.767737e-01 > Electronic dipole moment: 40 7.233049e-02 -1.462226e-03 5.166432e-02 8.889904e-02 1.838458e-01 -3.716610e-03 1.313176e-01 2.259589e-01 > Electronic dipole moment: 41 6.218502e-02 -1.891078e-02 5.731000e-02 8.665466e-02 1.580586e-01 -4.806641e-02 1.456675e-01 2.202542e-01 > Electronic dipole moment: 42 4.659426e-02 1.469500e-02 -1.141185e-03 4.886993e-02 1.184308e-01 3.735097e-02 -2.900602e-03 1.242150e-01 > Electronic dipole moment: 43 -3.431512e-02 -8.066315e-02 2.835348e-02 9.213029e-02 -8.722035e-02 -2.050253e-01 7.206737e-02 2.341719e-01 > Electronic dipole moment: 44 -9.567428e-02 -6.570528e-02 -3.927251e-02 1.225279e-01 -2.431798e-01 -1.670062e-01 -9.982078e-02 3.114349e-01 > Electronic dipole moment: 45 -1.969849e-02 -6.476743e-02 -1.470810e-02 6.927610e-02 -5.006858e-02 -1.646224e-01 -3.738426e-02 1.760823e-01 > Electronic dipole moment: 46 -5.271509e-02 -9.367478e-02 -1.373930e-01 1.744439e-01 -1.339884e-01 -2.380976e-01 -3.492182e-01 4.433923e-01 > Electronic dipole moment: 47 8.862262e-02 4.915729e-02 1.642010e-02 1.026646e-01 2.252563e-01 1.249454e-01 4.173574e-02 2.609475e-01 > Electronic dipole moment: 48 -4.477491e-02 -8.804231e-02 6.084195e-02 1.160085e-01 -1.138065e-01 -2.237813e-01 1.546448e-01 2.948644e-01 > Electronic dipole moment: 49 -2.226242e-02 -1.193434e-02 -8.995846e-03 2.681360e-02 -5.658544e-02 -3.033408e-02 -2.286516e-02 6.815338e-02 < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 7.678245e-02 1.175819e-01 1.420497e+00 1.427422e+00 1.951616e-01 2.988635e-01 3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477469e-02 2.213382e-01 1.494428e-01 2.833831e-01 2.408933e-01 5.625856e-01 3.798459e-01 7.202881e-01 < Transition dipole moment: 0 -> 5 9.664048e-04 6.561447e-02 -8.815326e-02 1.098963e-01 2.456357e-03 1.667754e-01 -2.240633e-01 2.793285e-01 < Transition dipole moment: 0 -> 6 4.884495e-02 1.474284e-02 -9.618448e-01 9.631971e-01 1.241515e-01 3.747256e-02 -2.444766e+00 2.448203e+00 < Transition dipole moment: 0 -> 7 2.397614e-01 -3.766689e-01 -6.134783e-01 7.587626e-01 6.094129e-01 -9.573970e-01 -1.559307e+00 1.928582e+00 < Transition dipole moment: 0 -> 8 9.433273e-01 -1.049849e+00 1.488070e-01 1.419223e+00 2.397699e+00 -2.668451e+00 3.782298e-01 3.607305e+00 < Transition dipole moment: 0 -> 9 1.433801e+00 3.229476e-01 -4.667637e-02 1.470463e+00 3.644360e+00 8.208512e-01 -1.186395e-01 3.737544e+00 < Transition dipole moment: 0 -> 10 2.335316e-04 -6.851517e-02 3.417653e-03 6.860075e-02 5.935782e-04 -1.741482e-01 8.686809e-03 1.743658e-01 < Transition dipole moment: 0 -> 11 -5.449401e-02 4.933806e-01 -4.936700e-02 4.988298e-01 -1.385100e-01 1.254049e+00 -1.254784e-01 1.267899e+00 < Transition dipole moment: 0 -> 12 1.544301e-02 -1.255808e-01 -1.746452e-02 1.277264e-01 3.925223e-02 -3.191947e-01 -4.439040e-02 3.246483e-01 < Transition dipole moment: 0 -> 13 -2.103872e-02 4.814985e-02 2.431108e-01 2.487245e-01 -5.347511e-02 1.223847e-01 6.179261e-01 6.321948e-01 < Transition dipole moment: 0 -> 14 4.071791e-03 3.036448e-02 -9.803435e-03 3.216658e-02 1.034946e-02 7.717884e-02 -2.491785e-02 8.175930e-02 < Transition dipole moment: 0 -> 15 -3.348510e-03 9.159520e-03 1.713572e-02 1.971655e-02 -8.511065e-03 2.328118e-02 4.355466e-02 5.011447e-02 < Transition dipole moment: 0 -> 16 -2.232833e-02 -1.478461e-02 -3.093591e-01 3.105161e-01 -5.675298e-02 -3.757875e-02 -7.863127e-01 7.892532e-01 < Transition dipole moment: 0 -> 17 -6.804685e-02 -3.477003e-01 3.087304e-02 3.556388e-01 -1.729579e-01 -8.837661e-01 7.847147e-02 9.039440e-01 < Transition dipole moment: 0 -> 18 -9.461267e-03 -4.979544e-02 -1.463252e-02 5.275616e-02 -2.404815e-02 -1.265674e-01 -3.719217e-02 1.340928e-01 < Transition dipole moment: 0 -> 19 2.309361e-03 5.722740e-03 -7.761688e-03 9.915982e-03 5.869811e-03 1.454576e-02 -1.972825e-02 2.520392e-02 < Transition dipole moment: 0 -> 20 1.048926e-01 -8.627913e-02 -2.219761e-02 1.376201e-01 2.666105e-01 -2.192997e-01 -5.642071e-02 3.497954e-01 < Transition dipole moment: 0 -> 21 4.069758e-03 4.597139e-03 3.245620e-04 6.148330e-03 1.034429e-02 1.168476e-02 8.249546e-04 1.562750e-02 < Transition dipole moment: 0 -> 22 -6.757787e-03 -1.087198e-03 -5.919674e-03 9.049432e-03 -1.717658e-02 -2.763382e-03 -1.504631e-02 2.300137e-02 < Transition dipole moment: 0 -> 23 -1.144670e-02 8.411930e-04 -1.294816e-03 1.155037e-02 -2.909461e-02 2.138100e-03 -3.291094e-03 2.935811e-02 < Transition dipole moment: 0 -> 24 -2.571478e-03 -3.464919e-04 1.183117e-02 1.211235e-02 -6.536045e-03 -8.806947e-04 3.007184e-02 3.078654e-02 < Transition dipole moment: 0 -> 25 -1.903349e-03 1.860544e-02 -2.412518e-02 3.052555e-02 -4.837833e-03 4.729031e-02 -6.132010e-02 7.758823e-02 < Transition dipole moment: 0 -> 26 -2.007910e-03 -3.763327e-04 1.218698e-02 1.235701e-02 -5.103598e-03 -9.565425e-04 3.097621e-02 3.140840e-02 < Transition dipole moment: 0 -> 27 2.833863e-03 1.880748e-02 -6.939512e-03 2.024621e-02 7.202963e-03 4.780386e-02 -1.763848e-02 5.146074e-02 < Transition dipole moment: 0 -> 28 2.006292e-01 -3.608250e-01 -9.240017e-02 4.230656e-01 5.099486e-01 -9.171257e-01 -2.348579e-01 1.075326e+00 < Transition dipole moment: 0 -> 29 2.019116e-02 -3.101393e-02 2.144750e-01 2.176443e-01 5.132082e-02 -7.882956e-02 5.451411e-01 5.531968e-01 < Transition dipole moment: 0 -> 30 -1.127328e-02 8.509827e-03 -7.080947e-01 7.082356e-01 -2.865382e-02 2.162983e-02 -1.799798e+00 1.800156e+00 < Transition dipole moment: 0 -> 31 -1.589139e-02 4.632982e-03 4.721805e-02 5.003544e-02 -4.039190e-02 1.177587e-02 1.200163e-01 1.271774e-01 < Transition dipole moment: 0 -> 32 -1.149870e-01 -3.520250e-01 -2.369467e-02 3.710863e-01 -2.922678e-01 -8.947586e-01 -6.022586e-02 9.432076e-01 < Transition dipole moment: 0 -> 33 -2.614863e-02 -6.934440e-02 4.294003e-02 8.565188e-02 -6.646321e-02 -1.762559e-01 1.091427e-01 2.177054e-01 < Transition dipole moment: 0 -> 34 7.598812e-04 -5.916519e-02 5.238242e-01 5.271555e-01 1.931426e-03 -1.503830e-01 1.331429e+00 1.339896e+00 < Transition dipole moment: 0 -> 35 3.882114e-02 7.293350e-01 2.204828e-02 7.307002e-01 9.867352e-02 1.853785e+00 5.604115e-02 1.857255e+00 < Transition dipole moment: 0 -> 36 6.161437e-03 -9.249359e-04 -1.946043e-03 6.527319e-03 1.566081e-02 -2.350953e-03 -4.946348e-03 1.659079e-02 < Transition dipole moment: 0 -> 37 8.278937e-03 1.554952e-03 -5.856182e-04 8.444029e-03 2.104296e-02 3.952295e-03 -1.488493e-03 2.146259e-02 < Transition dipole moment: 0 -> 38 -1.193448e-02 6.247596e-03 3.441483e-03 1.390353e-02 -3.033443e-02 1.587981e-02 8.747380e-03 3.533925e-02 < Transition dipole moment: 0 -> 39 -2.025361e-02 5.539421e-03 9.941805e-02 1.016112e-01 -5.147955e-02 1.407981e-02 2.526955e-01 2.582700e-01 < Transition dipole moment: 0 -> 40 -8.136619e-02 8.234408e-02 -5.054430e-03 1.158730e-01 -2.068123e-01 2.092978e-01 -1.284708e-02 2.945199e-01 < Transition dipole moment: 0 -> 41 -1.706292e-02 -2.696900e-02 -4.775249e-03 3.226876e-02 -4.336962e-02 -6.854837e-02 -1.213748e-02 8.201903e-02 < Transition dipole moment: 0 -> 42 8.339661e-01 -1.081240e-02 -7.327408e-04 8.340365e-01 2.119731e+00 -2.748238e-02 -1.862442e-03 2.119910e+00 < Transition dipole moment: 0 -> 43 7.419642e-01 -4.781177e-03 2.921555e-03 7.419854e-01 1.885885e+00 -1.215254e-02 7.425853e-03 1.885939e+00 < Transition dipole moment: 0 -> 44 -2.534637e-02 1.089563e-03 4.687493e-02 5.329996e-02 -6.442406e-02 2.769394e-03 1.191442e-01 1.354750e-01 < Transition dipole moment: 0 -> 45 -9.267851e-02 5.448268e-02 -4.154045e-03 1.075868e-01 -2.355653e-01 1.384812e-01 -1.055853e-02 2.734585e-01 < Transition dipole moment: 0 -> 46 9.900513e-03 -8.284270e-04 -2.570155e-03 1.026217e-02 2.516460e-02 -2.105652e-03 -6.532685e-03 2.608384e-02 < Transition dipole moment: 0 -> 47 4.873400e-02 5.880298e-04 -9.460858e-04 4.874673e-02 1.238695e-01 1.494623e-03 -2.404711e-03 1.239019e-01 < Transition dipole moment: 0 -> 48 7.957341e-01 -1.831051e-03 2.798948e-03 7.957411e-01 2.022555e+00 -4.654068e-03 7.114218e-03 2.022573e+00 < Transition dipole moment: 0 -> 49 -5.628017e-03 6.742993e-03 2.281331e-03 9.074525e-03 -1.430500e-02 1.713898e-02 5.798567e-03 2.306515e-02 > Transition dipole moment: 0 -> 1 -6.404810e-01 -2.925571e-01 -6.148118e-02 7.068136e-01 -1.627941e+00 -7.436060e-01 -1.562696e-01 1.796541e+00 > Transition dipole moment: 0 -> 2 7.696104e-02 1.172838e-01 1.420009e+00 1.426921e+00 1.956155e-01 2.981057e-01 3.609303e+00 3.626872e+00 > Transition dipole moment: 0 -> 3 3.104675e-01 1.277809e+00 -1.729321e-01 1.326307e+00 7.891299e-01 3.247866e+00 -4.395496e-01 3.371137e+00 > Transition dipole moment: 0 -> 4 9.446479e-02 2.195546e-01 1.483759e-01 2.813241e-01 2.401056e-01 5.580522e-01 3.771341e-01 7.150546e-01 > Transition dipole moment: 0 -> 5 5.387675e-04 6.534391e-02 -8.677498e-02 1.086279e-01 1.369411e-03 1.660877e-01 -2.205600e-01 2.761045e-01 > Transition dipole moment: 0 -> 6 4.895968e-02 1.491269e-02 -9.635626e-01 9.649209e-01 1.244431e-01 3.790427e-02 -2.449132e+00 2.452585e+00 > Transition dipole moment: 0 -> 7 2.419599e-01 -3.788202e-01 -6.124241e-01 7.596793e-01 6.150009e-01 -9.628650e-01 -1.556627e+00 1.930912e+00 > Transition dipole moment: 0 -> 8 9.476982e-01 -1.048770e+00 1.495721e-01 1.421415e+00 2.408809e+00 -2.665707e+00 3.801744e-01 3.612878e+00 > Transition dipole moment: 0 -> 9 1.430440e+00 3.265734e-01 -4.689725e-02 1.467994e+00 3.635815e+00 8.300669e-01 -1.192009e-01 3.731270e+00 > Transition dipole moment: 0 -> 10 4.028199e-04 -6.904839e-02 3.453736e-03 6.913589e-02 1.023866e-03 -1.755035e-01 8.778522e-03 1.757259e-01 > Transition dipole moment: 0 -> 11 -5.423630e-02 4.934474e-01 -4.930648e-02 4.988618e-01 -1.378550e-01 1.254218e+00 -1.253246e-01 1.267980e+00 > Transition dipole moment: 0 -> 12 1.536849e-02 -1.251726e-01 -1.742433e-02 1.273106e-01 3.906282e-02 -3.181571e-01 -4.428824e-02 3.235913e-01 > Transition dipole moment: 0 -> 13 -2.098325e-02 4.818141e-02 2.431622e-01 2.487762e-01 -5.333412e-02 1.224649e-01 6.180567e-01 6.323260e-01 > Transition dipole moment: 0 -> 14 4.046435e-03 3.025221e-02 -9.758429e-03 3.204367e-02 1.028501e-02 7.689345e-02 -2.480346e-02 8.144689e-02 > Transition dipole moment: 0 -> 15 -3.344807e-03 9.166512e-03 1.696664e-02 1.957242e-02 -8.501652e-03 2.329895e-02 4.312491e-02 4.974813e-02 > Transition dipole moment: 0 -> 16 -2.229601e-02 -1.471032e-02 -3.091408e-01 3.102927e-01 -5.667083e-02 -3.738991e-02 -7.857577e-01 7.886854e-01 > Transition dipole moment: 0 -> 17 -6.802532e-02 -3.475187e-01 3.081069e-02 3.554518e-01 -1.729032e-01 -8.833046e-01 7.831299e-02 9.034686e-01 > Transition dipole moment: 0 -> 18 -9.447805e-03 -4.969507e-02 -1.469468e-02 5.267632e-02 -2.401393e-02 -1.263123e-01 -3.735016e-02 1.338899e-01 > Transition dipole moment: 0 -> 19 2.331336e-03 5.765305e-03 -7.736879e-03 9.926387e-03 5.925667e-03 1.465395e-02 -1.966519e-02 2.523036e-02 > Transition dipole moment: 0 -> 20 1.048781e-01 -8.627981e-02 -2.219155e-02 1.376085e-01 2.665737e-01 -2.193015e-01 -5.640532e-02 3.497660e-01 > Transition dipole moment: 0 -> 21 4.078286e-03 4.597354e-03 3.170502e-04 6.153747e-03 1.036597e-02 1.168531e-02 8.058613e-04 1.564127e-02 > Transition dipole moment: 0 -> 22 -6.770397e-03 -1.086699e-03 -5.900146e-03 9.046044e-03 -1.720864e-02 -2.762114e-03 -1.499668e-02 2.299276e-02 > Transition dipole moment: 0 -> 23 -1.144599e-02 8.563883e-04 -1.292922e-03 1.155057e-02 -2.909281e-02 2.176722e-03 -3.286280e-03 2.935863e-02 > Transition dipole moment: 0 -> 24 -2.571273e-03 -3.208515e-04 1.174926e-02 1.203160e-02 -6.535524e-03 -8.155233e-04 2.986364e-02 3.058129e-02 > Transition dipole moment: 0 -> 25 -1.891967e-03 1.855577e-02 -2.417619e-02 3.053497e-02 -4.808902e-03 4.716408e-02 -6.144977e-02 7.761217e-02 > Transition dipole moment: 0 -> 26 -1.995151e-03 -4.258131e-04 1.225328e-02 1.242195e-02 -5.071170e-03 -1.082309e-03 3.114474e-02 3.157346e-02 > Transition dipole moment: 0 -> 27 2.831762e-03 1.883763e-02 -6.955021e-03 2.027924e-02 7.197623e-03 4.788048e-02 -1.767790e-02 5.154469e-02 > Transition dipole moment: 0 -> 28 2.006482e-01 -3.607675e-01 -9.211470e-02 4.229634e-01 5.099970e-01 -9.169798e-01 -2.341323e-01 1.075066e+00 > Transition dipole moment: 0 -> 29 2.018068e-02 -3.095485e-02 2.143663e-01 2.175279e-01 5.129419e-02 -7.867939e-02 5.448650e-01 5.529009e-01 > Transition dipole moment: 0 -> 30 -1.123932e-02 8.344815e-03 -7.081054e-01 7.082438e-01 -2.856752e-02 2.121041e-02 -1.799825e+00 1.800177e+00 > Transition dipole moment: 0 -> 31 -1.603682e-02 3.947730e-03 4.741846e-02 5.021229e-02 -4.076154e-02 1.003413e-02 1.205257e-01 1.276269e-01 > Transition dipole moment: 0 -> 32 -1.149409e-01 -3.520405e-01 -2.357087e-02 3.710788e-01 -2.921508e-01 -8.947978e-01 -5.991119e-02 9.431885e-01 > Transition dipole moment: 0 -> 33 -2.617648e-02 -6.970946e-02 4.278154e-02 8.587710e-02 -6.653398e-02 -1.771838e-01 1.087398e-01 2.182779e-01 > Transition dipole moment: 0 -> 34 7.488751e-04 -5.933747e-02 5.238631e-01 5.272135e-01 1.903451e-03 -1.508208e-01 1.331528e+00 1.340043e+00 > Transition dipole moment: 0 -> 35 3.880663e-02 7.292856e-01 2.224968e-02 7.306562e-01 9.863664e-02 1.853660e+00 5.655305e-02 1.857143e+00 > Transition dipole moment: 0 -> 36 6.140399e-03 -9.198814e-04 -1.949911e-03 6.507905e-03 1.560734e-02 -2.338106e-03 -4.956182e-03 1.654145e-02 > Transition dipole moment: 0 -> 37 8.294148e-03 1.561089e-03 -5.765470e-04 8.459450e-03 2.108163e-02 3.967893e-03 -1.465436e-03 2.150178e-02 > Transition dipole moment: 0 -> 38 -1.186742e-02 6.242161e-03 3.442878e-03 1.384390e-02 -3.016398e-02 1.586599e-02 8.750924e-03 3.518769e-02 > Transition dipole moment: 0 -> 39 -2.021172e-02 5.518223e-03 9.943285e-02 1.016162e-01 -5.137308e-02 1.402593e-02 2.527331e-01 2.582827e-01 > Transition dipole moment: 0 -> 40 -8.129714e-02 8.237137e-02 -5.026704e-03 1.158427e-01 -2.066367e-01 2.093672e-01 -1.277661e-02 2.944429e-01 > Transition dipole moment: 0 -> 41 -1.690144e-02 -2.694916e-02 -4.760644e-03 3.216488e-02 -4.295920e-02 -6.849794e-02 -1.210035e-02 8.175499e-02 > Transition dipole moment: 0 -> 42 8.339901e-01 -1.081413e-02 -7.360542e-04 8.340606e-01 2.119792e+00 -2.748678e-02 -1.870864e-03 2.119971e+00 > Transition dipole moment: 0 -> 43 7.419547e-01 -4.779674e-03 2.919537e-03 7.419759e-01 1.885861e+00 -1.214872e-02 7.420725e-03 1.885915e+00 > Transition dipole moment: 0 -> 44 -2.530258e-02 1.075988e-03 4.687070e-02 5.327514e-02 -6.431275e-02 2.734889e-03 1.191335e-01 1.354119e-01 > Transition dipole moment: 0 -> 45 -9.266379e-02 5.448163e-02 -4.143323e-03 1.075732e-01 -2.355279e-01 1.384785e-01 -1.053128e-02 2.734239e-01 > Transition dipole moment: 0 -> 46 9.751005e-03 -8.326219e-04 -2.565758e-03 1.011724e-02 2.478459e-02 -2.116314e-03 -6.521507e-03 2.571546e-02 > Transition dipole moment: 0 -> 47 4.890324e-02 5.924572e-04 -9.491410e-04 4.891604e-02 1.242997e-01 1.505876e-03 -2.412476e-03 1.243322e-01 > Transition dipole moment: 0 -> 48 7.957644e-01 -1.835258e-03 2.794251e-03 7.957714e-01 2.022632e+00 -4.664762e-03 7.102278e-03 2.022650e+00 > Transition dipole moment: 0 -> 49 -5.556278e-03 6.740914e-03 2.280577e-03 9.028465e-03 -1.412265e-02 1.713370e-02 5.796649e-03 2.294807e-02 < Core kinetic: 5.320576e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 > Core kinetic: 5.626478e-05 1.531055e-03 > Core repulsion: 2.193186e+01 5.968010e+02 < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.292038e-07 6.237002e-06 > (inc. core rep.): -1.216946e+01 -3.311505e+02 > Total: -1.216940e+01 -3.311489e+02 > Error: 1.280806e-01 3.485279e+00 < Atom coordinates: 0 C 6.951391e-05 3.778086e-02 -6.531342e-07 3.678517e-05 1.999277e-02 -3.456238e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095472e-06 1.860084e+00 -1.040234e+00 -1.108876e-06 > Atom coordinates: 0 C 4.726049e-06 3.778333e-02 -6.709723e-06 2.500917e-06 1.999408e-02 -3.550632e-06 > Atom coordinates: 1 C 2.822839e+00 -2.833418e-02 3.775036e-03 1.493782e+00 -1.499380e-02 1.997663e-03 > Atom coordinates: 2 H -6.614785e-01 1.967662e+00 1.906052e-03 -3.500393e-01 1.041242e+00 1.008639e-03 > Atom coordinates: 3 H -6.956277e-01 -9.836537e-01 -1.738577e+00 -3.681103e-01 -5.205271e-01 -9.200154e-01 > Atom coordinates: 4 H -6.992197e-01 -9.842689e-01 1.703914e+00 -3.700111e-01 -5.208526e-01 9.016725e-01 > Atom coordinates: 5 H 3.499734e+00 9.826926e-01 -1.702230e+00 1.851979e+00 5.200185e-01 -9.007815e-01 > Atom coordinates: 6 H 3.458351e+00 9.903061e-01 1.719811e+00 1.830081e+00 5.240474e-01 9.100848e-01 > Atom coordinates: 7 H 3.515050e+00 -1.965753e+00 2.358971e-06 1.860084e+00 -1.040231e+00 1.248314e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965599e-04 7.459748e-01 2.121214e-03 5.273568e-04 < Atom momenta: 0 C 5.888177e-03 -1.156516e-03 -5.533470e-05 4.906246e-01 -9.636520e-02 -4.610691e-03 < Atom momenta: 1 C -6.198671e-03 5.498196e-04 -1.415916e-05 -5.164961e-01 4.581299e-02 -1.179793e-03 < Atom momenta: 2 H -1.291231e-03 2.119372e-03 -6.192131e-05 -1.075901e-01 1.765939e-01 -5.159512e-03 < Atom momenta: 3 H -9.037011e-04 -5.302386e-04 -7.351233e-04 -7.529971e-02 -4.418144e-02 -6.125318e-02 < Atom momenta: 4 H -1.054960e-03 -7.029756e-04 8.704090e-04 -8.790314e-02 -5.857452e-02 7.252568e-02 < Atom momenta: 5 H 1.196880e-03 7.472308e-04 -1.233160e-03 9.972848e-02 6.226203e-02 -1.027515e-01 < Atom momenta: 6 H 1.237361e-03 7.757676e-04 1.244178e-03 1.031015e-01 6.463982e-02 1.036695e-01 < Atom momenta: 7 H 1.126144e-03 -1.802459e-03 -1.488843e-05 9.383449e-02 -1.501876e-01 -1.240559e-03 > Atom momenta: 0 C 3.145220e-03 -1.052462e-03 -3.120283e-04 2.620713e-01 -8.769498e-02 -2.599934e-02 > Atom momenta: 1 C -4.532809e-03 8.623874e-04 -1.941094e-04 -3.776904e-01 7.185730e-02 -1.617391e-02 > Atom momenta: 2 H -2.261118e-03 2.013397e-03 2.719838e-05 -1.884046e-01 1.677637e-01 2.266269e-03 > Atom momenta: 3 H -5.214749e-04 -4.473220e-04 -4.713551e-04 -4.345121e-02 -3.727252e-02 -3.927504e-02 > Atom momenta: 4 H -6.021683e-04 -7.049318e-04 9.219181e-04 -5.017488e-02 -5.873752e-02 7.681762e-02 > Atom momenta: 5 H 1.131021e-03 4.059194e-04 -1.163788e-03 9.424086e-02 3.382270e-02 -9.697115e-02 > Atom momenta: 6 H 2.508916e-03 7.061135e-04 1.191200e-03 2.090521e-01 5.883598e-02 9.925521e-02 > Atom momenta: 7 H 1.132413e-03 -1.783102e-03 9.642695e-07 9.435679e-02 -1.485747e-01 8.034649e-05 < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 > Energy of MO: 0 occ -1.235146e+00 -3.361030e+01 > Energy of MO: 1 occ -8.655498e-01 -2.355300e+01 > Energy of MO: 2 occ -5.570481e-01 -1.515817e+01 > Energy of MO: 3 occ -5.516524e-01 -1.501134e+01 > Energy of MO: 4 occ -4.786186e-01 -1.302398e+01 > Energy of MO: 5 occ -4.379442e-01 -1.191716e+01 > Energy of MO: 6 occ -4.317372e-01 -1.174826e+01 > Energy of MO: 7 unocc 1.524349e-01 4.147998e+00 > Energy of MO: 8 unocc 1.566068e-01 4.261521e+00 > Energy of MO: 9 unocc 1.686500e-01 4.589237e+00 > Energy of MO: 10 unocc 1.840734e-01 5.008932e+00 > Energy of MO: 11 unocc 1.860781e-01 5.063483e+00 > Energy of MO: 12 unocc 1.889764e-01 5.142351e+00 > Energy of MO: 13 unocc 1.950165e-01 5.306710e+00 < Core repulsion energy: 2.193084e+01 5.967733e+02 > Core repulsion energy: 2.193084e+01 5.967734e+02 < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 > Total Dipole moment(SCF): -1.957267e-02 -3.292641e-02 -1.340640e-02 4.058287e-02 -4.974878e-02 -8.369061e-02 -3.407567e-02 1.031514e-01 < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 > Electronic Dipole moment(SCF): 7.794010e-03 -2.160492e-02 6.176144e-04 2.297609e-02 1.981040e-02 -5.491424e-02 1.569820e-03 5.839940e-02 < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390332e-02 > Core Dipole moment: -2.736668e-02 -1.132149e-02 -1.402401e-02 3.276865e-02 -6.955918e-02 -2.877636e-02 -3.564549e-02 8.328961e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164434e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164387e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148380e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.499081e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945551e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030738e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042607e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030033e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579665e-02 < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) < Excitation energies: 5 3.178457e-01 8.649092e+00 5.953217e-01 (5 -> 13) < Excitation energies: 6 3.182875e-01 8.661112e+00 7.451706e-01 (6 -> 8) < Excitation energies: 7 3.239730e-01 8.815826e+00 6.192891e-01 (6 -> 9) < Excitation energies: 8 3.257989e-01 8.865511e+00 7.510746e-01 (5 -> 9) < Excitation energies: 9 3.279934e-01 8.925227e+00 5.217862e-01 (4 -> 11) < Excitation energies: 10 3.316100e-01 9.023640e+00 5.454561e-01 (5 -> 13) < Excitation energies: 11 3.426212e-01 9.323272e+00 -4.962971e-01 (5 -> 8) < Excitation energies: 12 3.446593e-01 9.378732e+00 5.703317e-01 (5 -> 10) < Excitation energies: 13 3.471327e-01 9.446036e+00 -4.813267e-01 (4 -> 7) < Excitation energies: 14 3.617187e-01 9.842946e+00 6.484912e-01 (5 -> 12) < Excitation energies: 15 3.642442e-01 9.911667e+00 8.031659e-01 (6 -> 13) < Excitation energies: 16 3.679595e-01 1.001277e+01 8.149150e-01 (4 -> 7) < Excitation energies: 17 3.757523e-01 1.022482e+01 7.795173e-01 (4 -> 8) < Excitation energies: 18 3.784478e-01 1.029817e+01 8.942784e-01 (4 -> 10) < Excitation energies: 19 3.823045e-01 1.040312e+01 -7.325780e-01 (4 -> 12) < Excitation energies: 20 3.928029e-01 1.068880e+01 -7.035224e-01 (4 -> 9) < Excitation energies: 21 4.089323e-01 1.112770e+01 8.025914e-01 (4 -> 13) < Excitation energies: 22 4.275023e-01 1.163302e+01 7.173448e-01 (3 -> 9) < Excitation energies: 23 4.326191e-01 1.177226e+01 7.208710e-01 (2 -> 9) < Excitation energies: 24 4.606885e-01 1.253607e+01 9.191776e-01 (3 -> 7) < Excitation energies: 25 4.644058e-01 1.263723e+01 7.511534e-01 (3 -> 8) < Excitation energies: 26 4.662114e-01 1.268636e+01 7.813020e-01 (2 -> 7) < Excitation energies: 27 4.714134e-01 1.282791e+01 8.800006e-01 (2 -> 8) < Excitation energies: 28 4.831151e-01 1.314634e+01 8.564512e-01 (3 -> 10) < Excitation energies: 29 4.869844e-01 1.325163e+01 6.569486e-01 (3 -> 12) < Excitation energies: 30 4.897489e-01 1.332685e+01 7.113149e-01 (2 -> 10) < Excitation energies: 31 4.945751e-01 1.345818e+01 5.875754e-01 (3 -> 11) < Excitation energies: 32 4.948491e-01 1.346564e+01 6.749902e-01 (2 -> 12) < Excitation energies: 33 5.001914e-01 1.361101e+01 5.509139e-01 (2 -> 11) < Excitation energies: 34 5.061256e-01 1.377249e+01 9.109881e-01 (3 -> 13) < Excitation energies: 35 5.093227e-01 1.385949e+01 7.967578e-01 (2 -> 13) < Excitation energies: 36 7.534210e-01 2.050179e+01 9.839525e-01 (1 -> 7) < Excitation energies: 37 7.561722e-01 2.057666e+01 9.757601e-01 (1 -> 8) < Excitation energies: 38 7.648167e-01 2.081189e+01 8.694472e-01 (1 -> 9) < Excitation energies: 39 7.831753e-01 2.131146e+01 9.175991e-01 (1 -> 10) < Excitation energies: 40 7.867171e-01 2.140783e+01 -6.450461e-01 (1 -> 12) < Excitation energies: 41 7.886289e-01 2.145986e+01 5.916002e-01 (1 -> 12) < Excitation energies: 42 8.040884e-01 2.188053e+01 8.840635e-01 (1 -> 13) < Excitation energies: 43 1.073156e+00 2.920230e+01 7.694967e-01 (0 -> 9) < Excitation energies: 44 1.118141e+00 3.042641e+01 9.864994e-01 (0 -> 7) < Excitation energies: 45 1.122558e+00 3.054660e+01 9.489415e-01 (0 -> 8) < Excitation energies: 46 1.142561e+00 3.109091e+01 9.225644e-01 (0 -> 10) < Excitation energies: 47 1.147343e+00 3.122105e+01 -7.925679e-01 (0 -> 12) < Excitation energies: 48 1.151749e+00 3.134093e+01 6.447176e-01 (0 -> 11) < Excitation energies: 49 1.165839e+00 3.172435e+01 9.137710e-01 (0 -> 13) > Excitation energies: 1 2.908853e-01 7.915456e+00 7.072706e-01 (6 -> 7) > Excitation energies: 2 3.075853e-01 8.369888e+00 6.088333e-01 (6 -> 11) > Excitation energies: 3 3.114282e-01 8.474461e+00 5.206734e-01 (5 -> 11) > Excitation energies: 4 3.126151e-01 8.506758e+00 6.439688e-01 (6 -> 12) > Excitation energies: 5 3.178541e-01 8.649320e+00 5.955398e-01 (5 -> 13) > Excitation energies: 6 3.182994e-01 8.661438e+00 7.453801e-01 (6 -> 8) > Excitation energies: 7 3.239893e-01 8.816269e+00 6.185791e-01 (6 -> 9) > Excitation energies: 8 3.257968e-01 8.865453e+00 7.491115e-01 (5 -> 9) > Excitation energies: 9 3.279841e-01 8.924974e+00 5.211571e-01 (4 -> 11) > Excitation energies: 10 3.316143e-01 9.023755e+00 5.452141e-01 (5 -> 13) > Excitation energies: 11 3.426359e-01 9.323673e+00 -4.964836e-01 (5 -> 8) > Excitation energies: 12 3.446712e-01 9.379055e+00 5.713400e-01 (5 -> 10) > Excitation energies: 13 3.471490e-01 9.446480e+00 -4.816068e-01 (4 -> 7) > Excitation energies: 14 3.617315e-01 9.843293e+00 6.486866e-01 (5 -> 12) > Excitation energies: 15 3.642581e-01 9.912046e+00 8.031309e-01 (6 -> 13) > Excitation energies: 16 3.679615e-01 1.001282e+01 8.147872e-01 (4 -> 7) > Excitation energies: 17 3.757528e-01 1.022484e+01 7.793040e-01 (4 -> 8) > Excitation energies: 18 3.784429e-01 1.029804e+01 8.948820e-01 (4 -> 10) > Excitation energies: 19 3.822957e-01 1.040288e+01 -7.331781e-01 (4 -> 12) > Excitation energies: 20 3.927988e-01 1.068868e+01 -7.030661e-01 (4 -> 9) > Excitation energies: 21 4.089280e-01 1.112759e+01 8.027016e-01 (4 -> 13) > Excitation energies: 22 4.274962e-01 1.163286e+01 7.175421e-01 (3 -> 9) > Excitation energies: 23 4.326055e-01 1.177189e+01 7.210770e-01 (2 -> 9) > Excitation energies: 24 4.607074e-01 1.253659e+01 9.191669e-01 (3 -> 7) > Excitation energies: 25 4.644202e-01 1.263762e+01 7.507185e-01 (3 -> 8) > Excitation energies: 26 4.662243e-01 1.268671e+01 7.809433e-01 (2 -> 7) > Excitation energies: 27 4.714208e-01 1.282811e+01 8.798596e-01 (2 -> 8) > Excitation energies: 28 4.831273e-01 1.314667e+01 8.567953e-01 (3 -> 10) > Excitation energies: 29 4.869920e-01 1.325183e+01 6.570465e-01 (3 -> 12) > Excitation energies: 30 4.897568e-01 1.332707e+01 7.113328e-01 (2 -> 10) > Excitation energies: 31 4.945898e-01 1.345858e+01 5.879018e-01 (3 -> 11) > Excitation energies: 32 4.948508e-01 1.346568e+01 6.754530e-01 (2 -> 12) > Excitation energies: 33 5.001983e-01 1.361120e+01 5.521680e-01 (2 -> 11) > Excitation energies: 34 5.061349e-01 1.377274e+01 9.110978e-01 (3 -> 13) > Excitation energies: 35 5.093273e-01 1.385961e+01 7.968864e-01 (2 -> 13) > Excitation energies: 36 7.534542e-01 2.050270e+01 9.839478e-01 (1 -> 7) > Excitation energies: 37 7.561979e-01 2.057736e+01 9.757509e-01 (1 -> 8) > Excitation energies: 38 7.648300e-01 2.081225e+01 8.697151e-01 (1 -> 9) > Excitation energies: 39 7.832001e-01 2.131213e+01 9.179559e-01 (1 -> 10) > Excitation energies: 40 7.867396e-01 2.140844e+01 -6.465091e-01 (1 -> 12) > Excitation energies: 41 7.886542e-01 2.146054e+01 5.903363e-01 (1 -> 12) > Excitation energies: 42 8.041112e-01 2.188116e+01 8.842146e-01 (1 -> 13) > Excitation energies: 43 1.073144e+00 2.920197e+01 7.696970e-01 (0 -> 9) > Excitation energies: 44 1.118146e+00 3.042653e+01 9.865016e-01 (0 -> 7) > Excitation energies: 45 1.122558e+00 3.054661e+01 9.488158e-01 (0 -> 8) > Excitation energies: 46 1.142560e+00 3.109090e+01 9.229974e-01 (0 -> 10) > Excitation energies: 47 1.147339e+00 3.122093e+01 -7.931357e-01 (0 -> 12) > Excitation energies: 48 1.151749e+00 3.134093e+01 6.457022e-01 (0 -> 11) > Excitation energies: 49 1.165836e+00 3.172428e+01 9.138925e-01 (0 -> 13) < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439925e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225320e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197948e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546607e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472831e-02 2.136574e-01 < Total dipole moment: 4 9.385194e-02 4.028684e-02 -1.039556e-02 1.026610e-01 2.385479e-01 1.023990e-01 -2.642288e-02 2.609383e-01 < Total dipole moment: 5 -1.618982e-02 -2.853810e-02 -2.952767e-02 4.414088e-02 -4.115044e-02 -7.253663e-02 -7.505188e-02 1.121949e-01 < Total dipole moment: 6 6.045444e-02 -1.701912e-02 -6.159823e-04 6.280740e-02 1.536599e-01 -4.325829e-02 -1.565671e-03 1.596405e-01 < Total dipole moment: 7 -9.047348e-03 -3.118647e-02 -1.320478e-02 3.505448e-02 -2.299607e-02 -7.926811e-02 -3.356322e-02 8.909962e-02 < Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 < Total dipole moment: 9 -4.113964e-02 -6.981887e-02 3.256876e-02 8.733767e-02 -1.045666e-01 -1.774619e-01 8.278156e-02 2.219903e-01 < Total dipole moment: 10 8.231956e-03 5.611084e-03 -2.290916e-02 2.498157e-02 2.092355e-02 1.426196e-02 -5.822929e-02 6.349684e-02 < Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01 < Total dipole moment: 12 1.577437e-03 -2.897976e-02 -2.596215e-02 3.894031e-02 4.009447e-03 -7.365923e-02 -6.598921e-02 9.897643e-02 < Total dipole moment: 13 -1.220093e-02 -3.420801e-02 -2.536375e-03 3.640719e-02 -3.101167e-02 -8.694811e-02 -6.446823e-03 9.253788e-02 < Total dipole moment: 14 7.461905e-02 4.385510e-02 -3.619976e-02 9.381735e-02 1.896627e-01 1.114686e-01 -9.201064e-02 2.384600e-01 < Total dipole moment: 15 9.173124e-03 -1.343230e-02 -1.423589e-02 2.161559e-02 2.331576e-02 -3.414152e-02 -3.618404e-02 5.494135e-02 < Total dipole moment: 16 -6.675433e-02 -5.937636e-02 -7.337600e-03 8.964114e-02 -1.696726e-01 -1.509197e-01 -1.865032e-02 2.278451e-01 < Total dipole moment: 17 -2.581022e-02 -5.428801e-02 -5.645791e-05 6.011122e-02 -6.560306e-02 -1.379864e-01 -1.435017e-04 1.527875e-01 < Total dipole moment: 18 -4.888643e-02 -8.039455e-02 -1.301867e-01 1.606292e-01 -1.242569e-01 -2.043426e-01 -3.309017e-01 4.082788e-01 < Total dipole moment: 19 7.514146e-02 5.506711e-02 2.790921e-03 9.320094e-02 1.909906e-01 1.399667e-01 7.093814e-03 2.368932e-01 < Total dipole moment: 20 -2.984495e-02 -6.491484e-02 2.992243e-02 7.745973e-02 -7.585832e-02 -1.649971e-01 7.605526e-02 1.968830e-01 < Total dipole moment: 21 9.506148e-03 1.778561e-02 -1.798633e-02 2.702227e-02 2.416222e-02 4.520652e-02 -4.571670e-02 6.868376e-02 < Total dipole moment: 22 -1.048597e-01 -9.057648e-02 3.503128e-02 1.429225e-01 -2.665269e-01 -2.302225e-01 8.904065e-02 3.632729e-01 < Total dipole moment: 23 -2.621962e-02 -5.165534e-02 2.041928e-02 6.142222e-02 -6.664365e-02 -1.312948e-01 5.190066e-02 1.561198e-01 < Total dipole moment: 24 -1.355987e-01 -6.890586e-02 -4.650607e-02 1.590529e-01 -3.446575e-01 -1.751413e-01 -1.182067e-01 4.042723e-01 < Total dipole moment: 25 -5.986973e-02 -4.652929e-02 -2.322495e-02 7.930169e-02 -1.521737e-01 -1.182657e-01 -5.903195e-02 2.015648e-01 < Total dipole moment: 26 -7.218883e-02 -4.164671e-02 -4.580979e-02 9.510106e-02 -1.834857e-01 -1.058554e-01 -1.164369e-01 2.417228e-01 < Total dipole moment: 27 -7.110724e-03 -2.591619e-02 -2.243719e-02 3.500913e-02 -1.807366e-02 -6.587241e-02 -5.702965e-02 8.898434e-02 < Total dipole moment: 28 -9.563872e-02 -8.267054e-02 -1.203367e-01 1.745339e-01 -2.430894e-01 -2.101276e-01 -3.058653e-01 4.436211e-01 < Total dipole moment: 29 9.548252e-03 1.183825e-02 -3.546505e-02 3.858864e-02 2.426924e-02 3.008984e-02 -9.014318e-02 9.808256e-02 < Total dipole moment: 30 -1.153276e-02 -2.339289e-02 -7.908800e-02 8.327751e-02 -2.931336e-02 -5.945882e-02 -2.010217e-01 2.116704e-01 < Total dipole moment: 31 -8.270010e-02 -7.635528e-02 5.112084e-02 1.236235e-01 -2.102027e-01 -1.940758e-01 1.299362e-01 3.142197e-01 < Total dipole moment: 32 4.845929e-02 3.886592e-02 -1.510690e-03 6.213811e-02 1.231713e-01 9.878732e-02 -3.839792e-03 1.579394e-01 < Total dipole moment: 33 -2.814286e-02 -3.862179e-02 2.927137e-02 5.603995e-02 -7.153202e-02 -9.816683e-02 7.440040e-02 1.424394e-01 < Total dipole moment: 34 -9.791272e-02 -3.793912e-02 -4.361269e-03 1.050966e-01 -2.488694e-01 -9.643163e-02 -1.108524e-02 2.671290e-01 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Total dipole moment: 36 -6.581640e-02 -5.872360e-02 -4.466793e-02 9.887105e-02 -1.672886e-01 -1.492605e-01 -1.135346e-01 2.513052e-01 < Total dipole moment: 37 7.460376e-03 -5.900488e-02 -1.892921e-02 6.241432e-02 1.896239e-02 -1.499755e-01 -4.811326e-02 1.586414e-01 < Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 < Total dipole moment: 39 -2.169871e-02 -8.435728e-02 -1.431123e-01 1.675354e-01 -5.515264e-02 -2.144149e-01 -3.637552e-01 4.258326e-01 < Total dipole moment: 40 4.511096e-02 -1.258695e-02 3.757737e-02 6.004572e-02 1.146606e-01 -3.199283e-02 9.551216e-02 1.526210e-01 < Total dipole moment: 41 3.501962e-02 -2.994660e-02 4.317276e-02 6.314317e-02 8.901102e-02 -7.611668e-02 1.097342e-01 1.604940e-01 < Total dipole moment: 42 1.955006e-02 3.315744e-03 -1.526782e-02 2.502609e-02 4.969130e-02 8.427782e-03 -3.880692e-02 6.360998e-02 < Total dipole moment: 43 -6.188952e-02 -9.191581e-02 1.449207e-02 1.117535e-01 -1.573075e-01 -2.336267e-01 3.683517e-02 2.840492e-01 < Total dipole moment: 44 -1.231183e-01 -7.692594e-02 -5.342617e-02 1.546934e-01 -3.129354e-01 -1.955263e-01 -1.357958e-01 3.931916e-01 < Total dipole moment: 45 -4.721564e-02 -7.592090e-02 -2.884153e-02 9.394218e-02 -1.200102e-01 -1.929717e-01 -7.330787e-02 2.387773e-01 < Total dipole moment: 46 -8.045209e-02 -1.050508e-01 -1.515510e-01 2.011863e-01 -2.044889e-01 -2.670126e-01 -3.852043e-01 5.113646e-01 < Total dipole moment: 47 6.138559e-02 3.825314e-02 2.155077e-03 7.236117e-02 1.560266e-01 9.722981e-02 5.477659e-03 1.839238e-01 < Total dipole moment: 48 -7.232067e-02 -9.925117e-02 4.682572e-02 1.314295e-01 -1.838208e-01 -2.522713e-01 1.190191e-01 3.340606e-01 < Total dipole moment: 49 -4.946753e-02 -2.329704e-02 -2.309967e-02 5.935809e-02 -1.257339e-01 -5.921518e-02 -5.871351e-02 1.508733e-01 > Total dipole moment: 0 -1.957267e-02 -3.292641e-02 -1.340640e-02 4.058287e-02 -4.974878e-02 -8.369061e-02 -3.407567e-02 1.031514e-01 > Total dipole moment: 1 -1.758485e-02 -3.326017e-02 -2.177162e-02 4.346802e-02 -4.469623e-02 -8.453892e-02 -5.533795e-02 1.104847e-01 > Total dipole moment: 2 -3.243546e-02 -8.452423e-02 5.311310e-02 1.049638e-01 -8.244273e-02 -2.148392e-01 1.350001e-01 2.667915e-01 > Total dipole moment: 3 -5.300197e-02 -6.065240e-02 2.597537e-02 8.463240e-02 -1.347176e-01 -1.541631e-01 6.602282e-02 2.151141e-01 > Total dipole moment: 4 9.358762e-02 4.036849e-02 -1.072085e-02 1.024851e-01 2.378760e-01 1.026065e-01 -2.724968e-02 2.604912e-01 > Total dipole moment: 5 -1.627806e-02 -2.833158e-02 -2.959637e-02 4.408627e-02 -4.137470e-02 -7.201171e-02 -7.522649e-02 1.120561e-01 > Total dipole moment: 6 6.030667e-02 -1.691111e-02 -5.099076e-04 6.263498e-02 1.532843e-01 -4.298377e-02 -1.296056e-03 1.592023e-01 > Total dipole moment: 7 -9.267717e-03 -3.107287e-02 -1.308511e-02 3.496618e-02 -2.355619e-02 -7.897937e-02 -3.325904e-02 8.887519e-02 > Total dipole moment: 8 -2.700503e-02 -4.287916e-02 1.004428e-02 5.166026e-02 -6.863996e-02 -1.089880e-01 2.553001e-02 1.313073e-01 > Total dipole moment: 9 -4.123982e-02 -6.966357e-02 3.260217e-02 8.727335e-02 -1.048212e-01 -1.770672e-01 8.286647e-02 2.218268e-01 > Total dipole moment: 10 8.263328e-03 5.882325e-03 -2.295543e-02 2.509654e-02 2.100329e-02 1.495138e-02 -5.834690e-02 6.378905e-02 > Total dipole moment: 11 -3.901129e-02 -5.409784e-02 4.347865e-04 6.669817e-02 -9.915684e-02 -1.375030e-01 1.105117e-03 1.695299e-01 > Total dipole moment: 12 1.800658e-03 -2.851278e-02 -2.629898e-02 3.883114e-02 4.576818e-03 -7.247228e-02 -6.684535e-02 9.869893e-02 > Total dipole moment: 13 -1.249930e-02 -3.425653e-02 -2.279032e-03 3.653678e-02 -3.177007e-02 -8.707142e-02 -5.792723e-03 9.286724e-02 > Total dipole moment: 14 7.451277e-02 4.407952e-02 -3.630242e-02 9.387770e-02 1.893926e-01 1.120390e-01 -9.227156e-02 2.386133e-01 > Total dipole moment: 15 9.015590e-03 -1.322552e-02 -1.427633e-02 2.144781e-02 2.291535e-02 -3.361592e-02 -3.628681e-02 5.451492e-02 > Total dipole moment: 16 -6.670178e-02 -5.927658e-02 -7.044523e-03 8.951238e-02 -1.695391e-01 -1.506661e-01 -1.790540e-02 2.275178e-01 > Total dipole moment: 17 -2.593045e-02 -5.425667e-02 2.190865e-04 6.013504e-02 -6.590865e-02 -1.379067e-01 5.568624e-04 1.528481e-01 > Total dipole moment: 18 -4.857319e-02 -7.992559e-02 -1.301258e-01 1.602503e-01 -1.234608e-01 -2.031506e-01 -3.307468e-01 4.073158e-01 > Total dipole moment: 19 7.523153e-02 5.536750e-02 2.643826e-03 9.344695e-02 1.912195e-01 1.407302e-01 6.719937e-03 2.375185e-01 > Total dipole moment: 20 -3.011671e-02 -6.498048e-02 3.018782e-02 7.772248e-02 -7.654905e-02 -1.651640e-01 7.672980e-02 1.975509e-01 > Total dipole moment: 21 9.447186e-03 1.797033e-02 -1.796772e-02 2.711127e-02 2.401236e-02 4.567603e-02 -4.566941e-02 6.891000e-02 > Total dipole moment: 22 -1.048205e-01 -9.051713e-02 3.524276e-02 1.429082e-01 -2.664272e-01 -2.300716e-01 8.957818e-02 3.632364e-01 > Total dipole moment: 23 -2.617110e-02 -5.180584e-02 2.064898e-02 6.160480e-02 -6.652032e-02 -1.316773e-01 5.248449e-02 1.565838e-01 > Total dipole moment: 24 -1.351568e-01 -6.860807e-02 -4.624109e-02 1.584698e-01 -3.435344e-01 -1.743843e-01 -1.175332e-01 4.027900e-01 > Total dipole moment: 25 -5.959461e-02 -4.634154e-02 -2.307613e-02 7.894026e-02 -1.514744e-01 -1.177885e-01 -5.865368e-02 2.006462e-01 > Total dipole moment: 26 -7.176064e-02 -4.150392e-02 -4.552881e-02 9.457821e-02 -1.823974e-01 -1.054925e-01 -1.157227e-01 2.403939e-01 > Total dipole moment: 27 -6.847816e-03 -2.588684e-02 -2.224426e-02 3.481132e-02 -1.740541e-02 -6.579781e-02 -5.653927e-02 8.848158e-02 > Total dipole moment: 28 -9.519354e-02 -8.222658e-02 -1.201184e-01 1.739294e-01 -2.419579e-01 -2.089992e-01 -3.053105e-01 4.420846e-01 > Total dipole moment: 29 9.824514e-03 1.207076e-02 -3.564046e-02 3.889045e-02 2.497143e-02 3.068082e-02 -9.058903e-02 9.884968e-02 > Total dipole moment: 30 -1.112040e-02 -2.307679e-02 -7.892883e-02 8.298170e-02 -2.826524e-02 -5.865537e-02 -2.006171e-01 2.109185e-01 > Total dipole moment: 31 -8.258660e-02 -7.619621e-02 5.119257e-02 1.234791e-01 -2.099142e-01 -1.936715e-01 1.301186e-01 3.138526e-01 > Total dipole moment: 32 4.868993e-02 3.893915e-02 -1.482084e-03 6.236315e-02 1.237575e-01 9.897346e-02 -3.767082e-03 1.585114e-01 > Total dipole moment: 33 -2.837143e-02 -3.896887e-02 2.962779e-02 5.658018e-02 -7.211300e-02 -9.904902e-02 7.530634e-02 1.438125e-01 > Total dipole moment: 34 -9.774326e-02 -3.771484e-02 -4.263049e-03 1.048538e-01 -2.484386e-01 -9.586158e-02 -1.083559e-02 2.665119e-01 > Total dipole moment: 35 1.954691e-04 1.937149e-02 -1.332067e-02 2.351028e-02 4.968330e-04 4.923744e-02 -3.385778e-02 5.975719e-02 > Total dipole moment: 36 -6.576000e-02 -5.853778e-02 -4.432590e-02 9.856893e-02 -1.671453e-01 -1.487882e-01 -1.126652e-01 2.505373e-01 > Total dipole moment: 37 7.310056e-03 -5.890880e-02 -1.867582e-02 6.222917e-02 1.858031e-02 -1.497313e-01 -4.746921e-02 1.581708e-01 > Total dipole moment: 38 5.239963e-03 -6.618501e-02 1.292534e-02 6.763858e-02 1.331866e-02 -1.682255e-01 3.285295e-02 1.719201e-01 > Total dipole moment: 39 -2.165135e-02 -8.397323e-02 -1.428232e-01 1.670890e-01 -5.503226e-02 -2.134387e-01 -3.630203e-01 4.246980e-01 > Total dipole moment: 40 4.546817e-02 -1.191417e-02 3.729249e-02 6.000026e-02 1.155686e-01 -3.028279e-02 9.478807e-02 1.525055e-01 > Total dipole moment: 41 3.403240e-02 -3.055703e-02 4.359523e-02 6.318608e-02 8.650174e-02 -7.766825e-02 1.108080e-01 1.606030e-01 > Total dipole moment: 42 1.921975e-02 3.389742e-03 -1.515371e-02 2.470879e-02 4.885175e-02 8.615868e-03 -3.851689e-02 6.280348e-02 > Total dipole moment: 43 -6.191006e-02 -9.184573e-02 1.477628e-02 1.117445e-01 -1.573597e-01 -2.334486e-01 3.755756e-02 2.840262e-01 > Total dipole moment: 44 -1.226843e-01 -7.664321e-02 -5.303119e-02 1.540712e-01 -3.118324e-01 -1.948076e-01 -1.347919e-01 3.916099e-01 > Total dipole moment: 45 -4.698954e-02 -7.571547e-02 -2.854812e-02 9.357267e-02 -1.194355e-01 -1.924496e-01 -7.256210e-02 2.378380e-01 > Total dipole moment: 46 -8.001472e-02 -1.045588e-01 -1.512577e-01 2.005338e-01 -2.033772e-01 -2.657621e-01 -3.844588e-01 5.097061e-01 > Total dipole moment: 47 6.162467e-02 3.859048e-02 2.042020e-03 7.273923e-02 1.566343e-01 9.808724e-02 5.190299e-03 1.848847e-01 > Total dipole moment: 48 -7.247248e-02 -9.933423e-02 4.721505e-02 1.317149e-01 -1.842067e-01 -2.524825e-01 1.200087e-01 3.347859e-01 > Total dipole moment: 49 -4.934515e-02 -2.306163e-02 -2.294378e-02 5.910330e-02 -1.254229e-01 -5.861683e-02 -5.831729e-02 1.502256e-01 < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991446e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522874e-03 5.912108e-02 < Electronic dipole moment: 1 1.007684e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637984e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617895e-03 -7.336377e-02 6.701223e-02 9.946963e-02 -1.173752e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959892e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152157e-02 3.737290e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499245e-03 3.355452e-01 < Electronic dipole moment: 5 1.144548e-02 -1.730337e-02 -1.539483e-02 2.583421e-02 2.909152e-02 -4.398079e-02 -3.912975e-02 6.566402e-02 < Electronic dipole moment: 6 8.808975e-02 -5.784388e-03 1.351687e-02 8.930828e-02 2.239018e-01 -1.470245e-02 3.435646e-02 2.269990e-01 < Electronic dipole moment: 7 1.858796e-02 -1.995174e-02 9.280649e-04 2.728453e-02 4.724589e-02 -5.071227e-02 2.358906e-03 6.935036e-02 < Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 < Electronic dipole moment: 9 -1.350433e-02 -5.858414e-02 4.670161e-02 7.612824e-02 -3.432460e-02 -1.489061e-01 1.187037e-01 1.934987e-01 < Electronic dipole moment: 10 3.586726e-02 1.684581e-02 -8.776312e-03 4.058652e-02 9.116551e-02 4.281779e-02 -2.230716e-02 1.031607e-01 < Electronic dipole moment: 11 -1.122039e-02 -4.289348e-02 1.416551e-02 4.654471e-02 -2.851938e-02 -1.090244e-01 3.600515e-02 1.183049e-01 < Electronic dipole moment: 12 2.921274e-02 -1.774504e-02 -1.182930e-02 3.616909e-02 7.425141e-02 -4.510339e-02 -3.006708e-02 9.193267e-02 < Electronic dipole moment: 13 1.543438e-02 -2.297328e-02 1.159647e-02 3.000783e-02 3.923029e-02 -5.839227e-02 2.947531e-02 7.627232e-02 < Electronic dipole moment: 14 1.022544e-01 5.508983e-02 -2.206691e-02 1.182277e-01 2.599047e-01 1.400244e-01 -5.608851e-02 3.005049e-01 < Electronic dipole moment: 15 3.680843e-02 -2.197575e-03 -1.030429e-04 3.687412e-02 9.355772e-02 -5.585679e-03 -2.619090e-04 9.372468e-02 < Electronic dipole moment: 16 -3.911902e-02 -4.814163e-02 6.795250e-03 6.240265e-02 -9.943066e-02 -1.223638e-01 1.727181e-02 1.586117e-01 < Electronic dipole moment: 17 1.825084e-03 -4.305328e-02 1.407639e-02 4.533278e-02 4.638903e-03 -1.094306e-01 3.577863e-02 1.152245e-01 < Electronic dipole moment: 18 -2.125113e-02 -6.915982e-02 -1.160539e-01 1.367596e-01 -5.401499e-02 -1.757868e-01 -2.949795e-01 3.476083e-01 < Electronic dipole moment: 19 1.027768e-01 6.630184e-02 1.692377e-02 1.234723e-01 2.612325e-01 1.685225e-01 4.301594e-02 3.138354e-01 < Electronic dipole moment: 20 -2.209646e-03 -5.368011e-02 4.405528e-02 6.947881e-02 -5.616360e-03 -1.364413e-01 1.119774e-01 1.765976e-01 < Electronic dipole moment: 21 3.714146e-02 2.902034e-02 -3.853479e-03 4.729183e-02 9.440418e-02 7.376236e-02 -9.794568e-03 1.202039e-01 < Electronic dipole moment: 22 -7.722442e-02 -7.934175e-02 4.916413e-02 1.211439e-01 -1.962849e-01 -2.016666e-01 1.249628e-01 3.079170e-01 < Electronic dipole moment: 23 1.415683e-03 -4.042061e-02 3.455213e-02 5.319473e-02 3.598309e-03 -1.027390e-01 8.782278e-02 1.352076e-01 < Electronic dipole moment: 24 -1.079634e-01 -5.767113e-02 -3.237322e-02 1.266099e-01 -2.744156e-01 -1.465854e-01 -8.228454e-02 3.218104e-01 < Electronic dipole moment: 25 -3.223443e-02 -3.529456e-02 -9.092102e-03 4.865625e-02 -8.193176e-02 -8.970984e-02 -2.310982e-02 1.236719e-01 < Electronic dipole moment: 26 -4.455352e-02 -3.041198e-02 -3.167694e-02 6.255664e-02 -1.132438e-01 -7.729956e-02 -8.051477e-02 1.590032e-01 < Electronic dipole moment: 27 2.052458e-02 -1.468146e-02 -8.304337e-03 2.656626e-02 5.216830e-02 -3.731657e-02 -2.110752e-02 6.752470e-02 < Electronic dipole moment: 28 -6.800341e-02 -7.143582e-02 -1.062038e-01 1.449372e-01 -1.728475e-01 -1.815718e-01 -2.699432e-01 3.683937e-01 < Electronic dipole moment: 29 3.718356e-02 2.307298e-02 -2.133220e-02 4.868308e-02 9.451120e-02 5.864568e-02 -5.422105e-02 1.237401e-01 < Electronic dipole moment: 30 1.610255e-02 -1.215816e-02 -6.495515e-02 6.801680e-02 4.092860e-02 -3.090298e-02 -1.650996e-01 1.728815e-01 < Electronic dipole moment: 31 -5.506479e-02 -6.512056e-02 6.525369e-02 1.073818e-01 -1.399608e-01 -1.655200e-01 1.658584e-01 2.729375e-01 < Electronic dipole moment: 32 7.609460e-02 5.010064e-02 1.262216e-02 9.197707e-02 1.934132e-01 1.273432e-01 3.208234e-02 2.337824e-01 < Electronic dipole moment: 33 -5.075500e-04 -2.738707e-02 4.340422e-02 5.132480e-02 -1.290064e-03 -6.961099e-02 1.103225e-01 1.304546e-01 < Electronic dipole moment: 34 -7.027741e-02 -2.670439e-02 9.771581e-03 7.581242e-02 -1.786274e-01 -6.787579e-02 2.483689e-02 1.926960e-01 < Electronic dipole moment: 35 2.767462e-02 3.056116e-02 7.531698e-04 4.123634e-02 7.034187e-02 7.767874e-02 1.914367e-03 1.048124e-01 < Electronic dipole moment: 36 -3.818110e-02 -4.748887e-02 -3.053508e-02 6.815703e-02 -9.704669e-02 -1.207047e-01 -7.761244e-02 1.732379e-01 < Electronic dipole moment: 37 3.509568e-02 -4.777015e-02 -4.796360e-03 5.947015e-02 8.920435e-02 -1.214196e-01 -1.219113e-02 1.511581e-01 < Electronic dipole moment: 38 3.324745e-02 -5.498791e-02 2.685235e-02 6.964274e-02 8.450660e-02 -1.397653e-01 6.825189e-02 1.770142e-01 < Electronic dipole moment: 39 5.936595e-03 -7.312256e-02 -1.289794e-01 1.483841e-01 1.508932e-02 -1.858590e-01 -3.278331e-01 3.771548e-01 < Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01 < Electronic dipole moment: 41 6.265493e-02 -1.871187e-02 5.730561e-02 8.694658e-02 1.592530e-01 -4.756085e-02 1.456564e-01 2.209962e-01 < Electronic dipole moment: 42 4.718536e-02 1.455047e-02 -1.134966e-03 4.939092e-02 1.199333e-01 3.698362e-02 -2.884795e-03 1.255392e-01 < Electronic dipole moment: 43 -3.425421e-02 -8.068108e-02 2.862492e-02 9.220723e-02 -8.706553e-02 -2.050709e-01 7.275730e-02 2.343675e-01 < Electronic dipole moment: 44 -9.548294e-02 -6.569121e-02 -3.929332e-02 1.223777e-01 -2.426935e-01 -1.669704e-01 -9.987368e-02 3.110531e-01 < Electronic dipole moment: 45 -1.958033e-02 -6.468617e-02 -1.470868e-02 6.916672e-02 -4.976825e-02 -1.644159e-01 -3.738574e-02 1.758043e-01 < Electronic dipole moment: 46 -5.281679e-02 -9.381607e-02 -1.374181e-01 1.745704e-01 -1.342469e-01 -2.384567e-01 -3.492821e-01 4.437137e-01 < Electronic dipole moment: 47 8.902090e-02 4.948787e-02 1.628793e-02 1.031459e-01 2.262686e-01 1.257856e-01 4.139979e-02 2.621707e-01 < Electronic dipole moment: 48 -4.468536e-02 -8.801644e-02 6.095857e-02 1.160156e-01 -1.135789e-01 -2.237155e-01 1.549413e-01 2.948823e-01 < Electronic dipole moment: 49 -2.183222e-02 -1.206231e-02 -8.966816e-03 2.650564e-02 -5.549199e-02 -3.065934e-02 -2.279138e-02 6.737064e-02 > Electronic dipole moment: 0 7.794010e-03 -2.160492e-02 6.176144e-04 2.297609e-02 1.981040e-02 -5.491424e-02 1.569820e-03 5.839940e-02 > Electronic dipole moment: 1 9.781836e-03 -2.193868e-02 -7.747608e-03 2.523916e-02 2.486295e-02 -5.576256e-02 -1.969246e-02 6.415156e-02 > Electronic dipole moment: 2 -5.068778e-03 -7.320274e-02 6.713711e-02 9.945715e-02 -1.288355e-02 -1.860628e-01 1.706456e-01 2.527949e-01 > Electronic dipole moment: 3 -2.563529e-02 -4.933091e-02 3.999938e-02 6.848837e-02 -6.515843e-02 -1.253867e-01 1.016683e-01 1.740801e-01 > Electronic dipole moment: 4 1.209543e-01 5.168998e-02 3.303163e-03 1.315778e-01 3.074352e-01 1.313829e-01 8.395805e-03 3.344374e-01 > Electronic dipole moment: 5 1.108862e-02 -1.701009e-02 -1.557236e-02 2.558904e-02 2.818448e-02 -4.323535e-02 -3.958100e-02 6.504088e-02 > Electronic dipole moment: 6 8.767336e-02 -5.589622e-03 1.351410e-02 8.888471e-02 2.228435e-01 -1.420741e-02 3.434943e-02 2.259225e-01 > Electronic dipole moment: 7 1.809897e-02 -1.975138e-02 9.388993e-04 2.680617e-02 4.600299e-02 -5.020300e-02 2.386444e-03 6.813451e-02 > Electronic dipole moment: 8 3.616485e-04 -3.155767e-02 2.406829e-02 3.969005e-02 9.192190e-04 -8.021162e-02 6.117550e-02 1.008821e-01 > Electronic dipole moment: 9 -1.387314e-02 -5.834208e-02 4.662618e-02 7.596225e-02 -3.526201e-02 -1.482908e-01 1.185120e-01 1.930768e-01 > Electronic dipole moment: 10 3.563001e-02 1.720381e-02 -8.931423e-03 4.056155e-02 9.056247e-02 4.372774e-02 -2.270142e-02 1.030972e-01 > Electronic dipole moment: 11 -1.164461e-02 -4.277635e-02 1.445880e-02 4.663121e-02 -2.959766e-02 -1.087266e-01 3.675061e-02 1.185247e-01 > Electronic dipole moment: 12 2.916734e-02 -1.719129e-02 -1.227497e-02 3.601318e-02 7.413600e-02 -4.369592e-02 -3.119986e-02 9.153639e-02 > Electronic dipole moment: 13 1.486738e-02 -2.293504e-02 1.174498e-02 2.974894e-02 3.778911e-02 -5.829506e-02 2.985277e-02 7.561427e-02 > Electronic dipole moment: 14 1.018794e-01 5.540101e-02 -2.227840e-02 1.180890e-01 2.589518e-01 1.408153e-01 -5.662607e-02 3.001525e-01 > Electronic dipole moment: 15 3.638227e-02 -1.904029e-03 -2.523154e-04 3.643293e-02 9.247453e-02 -4.839560e-03 -6.413219e-04 9.260330e-02 > Electronic dipole moment: 16 -3.933510e-02 -4.795509e-02 6.979488e-03 6.241518e-02 -9.997988e-02 -1.218897e-01 1.774009e-02 1.586436e-01 > Electronic dipole moment: 17 1.436228e-03 -4.293518e-02 1.424310e-02 4.525879e-02 3.650528e-03 -1.091304e-01 3.620235e-02 1.150364e-01 > Electronic dipole moment: 18 -2.120651e-02 -6.860410e-02 -1.161018e-01 1.365132e-01 -5.390158e-02 -1.743743e-01 -2.951013e-01 3.469821e-01 > Electronic dipole moment: 19 1.025982e-01 6.668899e-02 1.666784e-02 1.234975e-01 2.607787e-01 1.695065e-01 4.236543e-02 3.138994e-01 > Electronic dipole moment: 20 -2.750027e-03 -5.365899e-02 4.421183e-02 6.958115e-02 -6.989872e-03 -1.363876e-01 1.123753e-01 1.768577e-01 > Electronic dipole moment: 21 3.681387e-02 2.929182e-02 -3.943713e-03 4.721043e-02 9.357154e-02 7.445239e-02 -1.002392e-02 1.199970e-01 > Electronic dipole moment: 22 -7.745383e-02 -7.919564e-02 4.926677e-02 1.212364e-01 -1.968680e-01 -2.012953e-01 1.252237e-01 3.081522e-01 > Electronic dipole moment: 23 1.195578e-03 -4.048435e-02 3.467299e-02 5.331630e-02 3.038857e-03 -1.029010e-01 8.812998e-02 1.355166e-01 > Electronic dipole moment: 24 -1.077901e-01 -5.728658e-02 -3.221708e-02 1.262474e-01 -2.739752e-01 -1.456080e-01 -8.188766e-02 3.208889e-01 > Electronic dipole moment: 25 -3.222793e-02 -3.502005e-02 -9.052116e-03 4.844568e-02 -8.191525e-02 -8.901210e-02 -2.300819e-02 1.231367e-01 > Electronic dipole moment: 26 -4.439396e-02 -3.018243e-02 -3.150480e-02 6.224432e-02 -1.128382e-01 -7.671611e-02 -8.007722e-02 1.582093e-01 > Electronic dipole moment: 27 2.051887e-02 -1.456535e-02 -8.220244e-03 2.647160e-02 5.215377e-02 -3.702145e-02 -2.089378e-02 6.728412e-02 > Electronic dipole moment: 28 -6.782686e-02 -7.090509e-02 -1.060943e-01 1.445131e-01 -1.723987e-01 -1.802228e-01 -2.696650e-01 3.673156e-01 > Electronic dipole moment: 29 3.719120e-02 2.339225e-02 -2.161645e-02 4.896584e-02 9.453061e-02 5.945718e-02 -5.494355e-02 1.244588e-01 > Electronic dipole moment: 30 1.624628e-02 -1.175530e-02 -6.490482e-02 6.793206e-02 4.129395e-02 -2.987901e-02 -1.649716e-01 1.726661e-01 > Electronic dipole moment: 31 -5.521992e-02 -6.487472e-02 6.521659e-02 1.072901e-01 -1.403551e-01 -1.648951e-01 1.657641e-01 2.727044e-01 > Electronic dipole moment: 32 7.605661e-02 5.026064e-02 1.254193e-02 9.202195e-02 1.933167e-01 1.277498e-01 3.187841e-02 2.338965e-01 > Electronic dipole moment: 33 -1.004751e-03 -2.764738e-02 4.365180e-02 5.168043e-02 -2.553823e-03 -7.027265e-02 1.109518e-01 1.313586e-01 > Electronic dipole moment: 34 -7.037657e-02 -2.639335e-02 9.760963e-03 7.579411e-02 -1.788794e-01 -6.708522e-02 2.480990e-02 1.926495e-01 > Electronic dipole moment: 35 2.756215e-02 3.069298e-02 7.033377e-04 4.125804e-02 7.005601e-02 7.801380e-02 1.787707e-03 1.048675e-01 > Electronic dipole moment: 36 -3.839332e-02 -4.721629e-02 -3.030189e-02 6.798257e-02 -9.758610e-02 -1.200119e-01 -7.701973e-02 1.727945e-01 > Electronic dipole moment: 37 3.467674e-02 -4.758731e-02 -4.651808e-03 5.906494e-02 8.813949e-02 -1.209549e-01 -1.182372e-02 1.501281e-01 > Electronic dipole moment: 38 3.260664e-02 -5.486352e-02 2.694935e-02 6.927818e-02 8.287784e-02 -1.394492e-01 6.849844e-02 1.760876e-01 > Electronic dipole moment: 39 5.715328e-03 -7.265174e-02 -1.287991e-01 1.479870e-01 1.452692e-02 -1.846624e-01 -3.273748e-01 3.761456e-01 > Electronic dipole moment: 40 7.283485e-02 -5.926754e-04 5.131650e-02 8.909910e-02 1.851278e-01 -1.506431e-03 1.304336e-01 2.264674e-01 > Electronic dipole moment: 41 6.139908e-02 -1.923554e-02 5.761924e-02 8.637031e-02 1.560609e-01 -4.889189e-02 1.464535e-01 2.195315e-01 > Electronic dipole moment: 42 4.658643e-02 1.471123e-02 -1.129698e-03 4.886709e-02 1.184109e-01 3.739223e-02 -2.871406e-03 1.242078e-01 > Electronic dipole moment: 43 -3.454338e-02 -8.052424e-02 2.880029e-02 9.223261e-02 -8.780052e-02 -2.046722e-01 7.320305e-02 2.344320e-01 > Electronic dipole moment: 44 -9.531761e-02 -6.532172e-02 -3.900718e-02 1.219587e-01 -2.422732e-01 -1.660313e-01 -9.914638e-02 3.099883e-01 > Electronic dipole moment: 45 -1.962285e-02 -6.439398e-02 -1.452411e-02 6.886647e-02 -4.987633e-02 -1.636732e-01 -3.691661e-02 1.750411e-01 > Electronic dipole moment: 46 -5.264803e-02 -9.323734e-02 -1.372337e-01 1.740635e-01 -1.338180e-01 -2.369857e-01 -3.488133e-01 4.424254e-01 > Electronic dipole moment: 47 8.899135e-02 4.991197e-02 1.606603e-02 1.032898e-01 2.261935e-01 1.268636e-01 4.083579e-02 2.625365e-01 > Electronic dipole moment: 48 -4.510580e-02 -8.801274e-02 6.123906e-02 1.163228e-01 -1.146475e-01 -2.237061e-01 1.556542e-01 2.956632e-01 > Electronic dipole moment: 49 -2.197847e-02 -1.174014e-02 -8.919771e-03 2.646595e-02 -5.586371e-02 -2.984047e-02 -2.267180e-02 6.726974e-02 < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 7.644817e-02 1.175539e-01 1.421714e+00 1.428613e+00 1.943119e-01 2.987924e-01 3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081372e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461194e-02 2.224877e-01 1.506548e-01 2.848668e-01 2.404796e-01 5.655076e-01 3.829263e-01 7.240593e-01 < Transition dipole moment: 0 -> 5 9.085285e-04 6.548698e-02 -8.591167e-02 1.080286e-01 2.309250e-03 1.664513e-01 -2.183657e-01 2.745814e-01 < Transition dipole moment: 0 -> 6 4.871658e-02 1.508401e-02 -9.593749e-01 9.607294e-01 1.238252e-01 3.833974e-02 -2.438488e+00 2.441931e+00 < Transition dipole moment: 0 -> 7 2.364137e-01 -3.729624e-01 -6.151756e-01 7.572538e-01 6.009037e-01 -9.479760e-01 -1.563621e+00 1.924748e+00 < Transition dipole moment: 0 -> 8 9.356438e-01 -1.051613e+00 1.474227e-01 1.415292e+00 2.378170e+00 -2.672933e+00 3.747113e-01 3.597314e+00 < Transition dipole moment: 0 -> 9 1.439606e+00 3.166479e-01 -4.606389e-02 1.474738e+00 3.659114e+00 8.048388e-01 -1.170827e-01 3.748412e+00 < Transition dipole moment: 0 -> 10 2.810612e-04 -6.824413e-02 3.367232e-03 6.832773e-02 7.143865e-04 -1.734593e-01 8.558652e-03 1.736718e-01 < Transition dipole moment: 0 -> 11 -5.477622e-02 4.931699e-01 -4.938492e-02 4.986540e-01 -1.392273e-01 1.253513e+00 -1.255240e-01 1.267452e+00 < Transition dipole moment: 0 -> 12 1.551811e-02 -1.255270e-01 -1.752633e-02 1.276911e-01 3.944310e-02 -3.190580e-01 -4.454748e-02 3.245585e-01 < Transition dipole moment: 0 -> 13 -2.113853e-02 4.819660e-02 2.429124e-01 2.485482e-01 -5.372881e-02 1.225036e-01 6.174219e-01 6.317466e-01 < Transition dipole moment: 0 -> 14 4.067104e-03 3.026150e-02 -9.767974e-03 3.205796e-02 1.033755e-02 7.691707e-02 -2.482772e-02 8.148323e-02 < Transition dipole moment: 0 -> 15 -3.353517e-03 9.154147e-03 1.708040e-02 1.966684e-02 -8.523792e-03 2.326753e-02 4.341405e-02 4.998813e-02 < Transition dipole moment: 0 -> 16 -2.233748e-02 -1.480069e-02 -3.098509e-01 3.110074e-01 -5.677622e-02 -3.761960e-02 -7.875627e-01 7.905022e-01 < Transition dipole moment: 0 -> 17 -6.810786e-02 -3.481791e-01 3.087464e-02 3.561188e-01 -1.731129e-01 -8.849832e-01 7.847554e-02 9.051639e-01 < Transition dipole moment: 0 -> 18 -9.408873e-03 -4.955148e-02 -1.463416e-02 5.251700e-02 -2.391498e-02 -1.259473e-01 -3.719633e-02 1.334849e-01 < Transition dipole moment: 0 -> 19 2.302119e-03 5.750141e-03 -7.769237e-03 9.936041e-03 5.851405e-03 1.461540e-02 -1.974743e-02 2.525490e-02 < Transition dipole moment: 0 -> 20 1.047971e-01 -8.620384e-02 -2.219359e-02 1.374994e-01 2.663676e-01 -2.191083e-01 -5.641048e-02 3.494886e-01 < Transition dipole moment: 0 -> 21 4.055801e-03 4.593664e-03 3.261813e-04 6.136584e-03 1.030882e-02 1.167593e-02 8.290703e-04 1.559764e-02 < Transition dipole moment: 0 -> 22 -6.756595e-03 -1.087171e-03 -5.919077e-03 9.048149e-03 -1.717356e-02 -2.763314e-03 -1.504480e-02 2.299810e-02 < Transition dipole moment: 0 -> 23 -1.144862e-02 8.378419e-04 -1.294928e-03 1.155204e-02 -2.909949e-02 2.129582e-03 -3.291380e-03 2.936237e-02 < Transition dipole moment: 0 -> 24 -2.567911e-03 -3.632693e-04 1.181286e-02 1.209421e-02 -6.526980e-03 -9.233385e-04 3.002530e-02 3.074041e-02 < Transition dipole moment: 0 -> 25 -1.900531e-03 1.860541e-02 -2.411896e-02 3.052045e-02 -4.830668e-03 4.729025e-02 -6.130430e-02 7.757525e-02 < Transition dipole moment: 0 -> 26 -2.007633e-03 -3.948455e-04 1.214464e-02 1.231579e-02 -5.102895e-03 -1.003597e-03 3.086859e-02 3.130362e-02 < Transition dipole moment: 0 -> 27 2.833381e-03 1.874834e-02 -6.928585e-03 2.018746e-02 7.201738e-03 4.765354e-02 -1.761071e-02 5.131142e-02 < Transition dipole moment: 0 -> 28 2.006440e-01 -3.608747e-01 -9.237253e-02 4.231090e-01 5.099863e-01 -9.172522e-01 -2.347876e-01 1.075436e+00 < Transition dipole moment: 0 -> 29 2.018848e-02 -3.100897e-02 2.142349e-01 2.174068e-01 5.131400e-02 -7.881695e-02 5.445310e-01 5.525932e-01 < Transition dipole moment: 0 -> 30 -1.127278e-02 8.496221e-03 -7.082514e-01 7.083920e-01 -2.865256e-02 2.159524e-02 -1.800196e+00 1.800553e+00 < Transition dipole moment: 0 -> 31 -1.563806e-02 5.376928e-03 4.703576e-02 4.985803e-02 -3.974798e-02 1.366679e-02 1.195530e-01 1.267265e-01 < Transition dipole moment: 0 -> 32 -1.150404e-01 -3.523545e-01 -2.353114e-02 3.714051e-01 -2.924036e-01 -8.955960e-01 -5.981020e-02 9.440177e-01 < Transition dipole moment: 0 -> 33 -2.611840e-02 -6.928286e-02 4.288149e-02 8.556347e-02 -6.638635e-02 -1.760995e-01 1.089939e-01 2.174807e-01 < Transition dipole moment: 0 -> 34 7.550858e-04 -5.923227e-02 5.238383e-01 5.271770e-01 1.919237e-03 -1.505535e-01 1.331464e+00 1.339951e+00 < Transition dipole moment: 0 -> 35 3.878522e-02 7.292519e-01 2.209376e-02 7.306167e-01 9.858220e-02 1.853574e+00 5.615675e-02 1.857043e+00 < Transition dipole moment: 0 -> 36 6.153017e-03 -9.256690e-04 -1.940015e-03 6.517679e-03 1.563941e-02 -2.352816e-03 -4.931026e-03 1.656629e-02 < Transition dipole moment: 0 -> 37 8.269066e-03 1.551628e-03 -5.895708e-04 8.434014e-03 2.101787e-02 3.943845e-03 -1.498540e-03 2.143713e-02 < Transition dipole moment: 0 -> 38 -1.191710e-02 6.244511e-03 3.438578e-03 1.388650e-02 -3.029025e-02 1.587197e-02 8.739996e-03 3.529598e-02 < Transition dipole moment: 0 -> 39 -2.023863e-02 5.534107e-03 9.937819e-02 1.015690e-01 -5.144148e-02 1.406630e-02 2.525942e-01 2.581626e-01 < Transition dipole moment: 0 -> 40 -8.125664e-02 8.227767e-02 -5.056852e-03 1.157490e-01 -2.065338e-01 2.091290e-01 -1.285324e-02 2.942046e-01 < Transition dipole moment: 0 -> 41 -1.691464e-02 -2.704793e-02 -4.775034e-03 3.225673e-02 -4.299274e-02 -6.874900e-02 -1.213693e-02 8.198845e-02 < Transition dipole moment: 0 -> 42 8.338886e-01 -1.080160e-02 -7.306137e-04 8.339589e-01 2.119534e+00 -2.745492e-02 -1.857035e-03 2.119712e+00 < Transition dipole moment: 0 -> 43 7.419416e-01 -4.777302e-03 2.922264e-03 7.419628e-01 1.885828e+00 -1.214269e-02 7.427655e-03 1.885882e+00 < Transition dipole moment: 0 -> 44 -2.532978e-02 1.086875e-03 4.686702e-02 5.328505e-02 -6.438188e-02 2.762560e-03 1.191241e-01 1.354371e-01 < Transition dipole moment: 0 -> 45 -9.257825e-02 5.446452e-02 -4.151305e-03 1.074912e-01 -2.353105e-01 1.384350e-01 -1.055157e-02 2.732153e-01 < Transition dipole moment: 0 -> 46 9.883364e-03 -8.290446e-04 -2.572477e-03 1.024626e-02 2.512101e-02 -2.107222e-03 -6.538585e-03 2.604340e-02 < Transition dipole moment: 0 -> 47 4.856761e-02 5.902561e-04 -9.460446e-04 4.858041e-02 1.234466e-01 1.500282e-03 -2.404606e-03 1.234791e-01 < Transition dipole moment: 0 -> 48 7.956787e-01 -1.834571e-03 2.799030e-03 7.956858e-01 2.022414e+00 -4.663014e-03 7.114427e-03 2.022432e+00 < Transition dipole moment: 0 -> 49 -5.624017e-03 6.735477e-03 2.278310e-03 9.065700e-03 -1.429483e-02 1.711988e-02 5.790888e-03 2.304272e-02 > Transition dipole moment: 0 -> 1 -6.410613e-01 -2.922258e-01 -6.149181e-02 7.072034e-01 -1.629416e+00 -7.427639e-01 -1.562966e-01 1.797532e+00 > Transition dipole moment: 0 -> 2 7.638783e-02 1.174337e-01 1.421326e+00 1.428213e+00 1.941585e-01 2.984867e-01 3.612650e+00 3.630156e+00 > Transition dipole moment: 0 -> 3 3.092840e-01 1.279533e+00 -1.728462e-01 1.327681e+00 7.861217e-01 3.252249e+00 -4.393313e-01 3.374629e+00 > Transition dipole moment: 0 -> 4 9.378281e-02 2.192768e-01 1.494389e-01 2.814418e-01 2.383722e-01 5.573462e-01 3.798358e-01 7.153539e-01 > Transition dipole moment: 0 -> 5 3.853122e-04 6.508711e-02 -8.350561e-02 1.058757e-01 9.793662e-04 1.654350e-01 -2.122501e-01 2.691093e-01 > Transition dipole moment: 0 -> 6 4.865375e-02 1.523717e-02 -9.610382e-01 9.623896e-01 1.236655e-01 3.872902e-02 -2.442716e+00 2.446151e+00 > Transition dipole moment: 0 -> 7 2.382723e-01 -3.745774e-01 -6.142112e-01 7.578504e-01 6.056278e-01 -9.520809e-01 -1.561169e+00 1.926264e+00 > Transition dipole moment: 0 -> 8 9.397716e-01 -1.050799e+00 1.483265e-01 1.417516e+00 2.388662e+00 -2.670866e+00 3.770083e-01 3.602966e+00 > Transition dipole moment: 0 -> 9 1.436557e+00 3.198330e-01 -4.619420e-02 1.472455e+00 3.651364e+00 8.129347e-01 -1.174140e-01 3.742607e+00 > Transition dipole moment: 0 -> 10 4.169812e-04 -6.861799e-02 3.369848e-03 6.870195e-02 1.059861e-03 -1.744096e-01 8.565301e-03 1.746230e-01 > Transition dipole moment: 0 -> 11 -5.458319e-02 4.933859e-01 -4.916035e-02 4.988243e-01 -1.387366e-01 1.254062e+00 -1.249532e-01 1.267885e+00 > Transition dipole moment: 0 -> 12 1.539464e-02 -1.246907e-01 -1.749455e-02 1.268496e-01 3.912928e-02 -3.169322e-01 -4.446672e-02 3.224196e-01 > Transition dipole moment: 0 -> 13 -2.104093e-02 4.822837e-02 2.429641e-01 2.485965e-01 -5.348073e-02 1.225843e-01 6.175532e-01 6.318695e-01 > Transition dipole moment: 0 -> 14 4.032799e-03 3.013770e-02 -9.682686e-03 3.191080e-02 1.025036e-02 7.660241e-02 -2.461094e-02 8.110917e-02 > Transition dipole moment: 0 -> 15 -3.338584e-03 9.156194e-03 1.692919e-02 1.953406e-02 -8.485835e-03 2.327273e-02 4.302971e-02 4.965063e-02 > Transition dipole moment: 0 -> 16 -2.218503e-02 -1.469057e-02 -3.096606e-01 3.108017e-01 -5.638873e-02 -3.733970e-02 -7.870790e-01 7.899793e-01 > Transition dipole moment: 0 -> 17 -6.814957e-02 -3.480897e-01 3.070629e-02 3.560248e-01 -1.732190e-01 -8.847560e-01 7.804762e-02 9.049251e-01 > Transition dipole moment: 0 -> 18 -9.346023e-03 -4.922799e-02 -1.468274e-02 5.221423e-02 -2.375522e-02 -1.251251e-01 -3.731981e-02 1.327154e-01 > Transition dipole moment: 0 -> 19 2.314354e-03 5.768662e-03 -7.711607e-03 9.904674e-03 5.882502e-03 1.466248e-02 -1.960095e-02 2.517518e-02 > Transition dipole moment: 0 -> 20 1.047854e-01 -8.623359e-02 -2.210875e-02 1.374955e-01 2.663379e-01 -2.191840e-01 -5.619484e-02 3.494787e-01 > Transition dipole moment: 0 -> 21 4.064253e-03 4.575675e-03 3.136782e-04 6.128079e-03 1.033030e-02 1.163021e-02 7.972906e-04 1.557603e-02 > Transition dipole moment: 0 -> 22 -6.728515e-03 -1.078603e-03 -5.876009e-03 8.997988e-03 -1.710218e-02 -2.741535e-03 -1.493533e-02 2.287061e-02 > Transition dipole moment: 0 -> 23 -1.136823e-02 8.484772e-04 -1.280127e-03 1.147150e-02 -2.889516e-02 2.156614e-03 -3.253759e-03 2.915765e-02 > Transition dipole moment: 0 -> 24 -2.566766e-03 -3.169143e-04 1.170966e-02 1.199186e-02 -6.524070e-03 -8.055158e-04 2.976298e-02 3.048028e-02 > Transition dipole moment: 0 -> 25 -1.879715e-03 1.848175e-02 -2.407817e-02 3.041162e-02 -4.777759e-03 4.697593e-02 -6.120062e-02 7.729864e-02 > Transition dipole moment: 0 -> 26 -1.992672e-03 -4.372327e-04 1.218453e-02 1.235413e-02 -5.064869e-03 -1.111335e-03 3.096998e-02 3.140108e-02 > Transition dipole moment: 0 -> 27 2.824035e-03 1.876576e-02 -6.930494e-03 2.020299e-02 7.177983e-03 4.769782e-02 -1.761556e-02 5.135089e-02 > Transition dipole moment: 0 -> 28 2.006710e-01 -3.607757e-01 -9.222186e-02 4.230045e-01 5.100550e-01 -9.170005e-01 -2.344046e-01 1.075170e+00 > Transition dipole moment: 0 -> 29 2.012993e-02 -3.095424e-02 2.136684e-01 2.168354e-01 5.116519e-02 -7.867784e-02 5.430911e-01 5.511406e-01 > Transition dipole moment: 0 -> 30 -1.130157e-02 8.518918e-03 -7.082656e-01 7.084070e-01 -2.872572e-02 2.165293e-02 -1.800232e+00 1.800591e+00 > Transition dipole moment: 0 -> 31 -1.596247e-02 3.927183e-03 4.720451e-02 4.998488e-02 -4.057256e-02 9.981905e-03 1.199819e-01 1.270489e-01 > Transition dipole moment: 0 -> 32 -1.149689e-01 -3.524063e-01 -2.365240e-02 3.714397e-01 -2.922218e-01 -8.957275e-01 -6.011842e-02 9.441057e-01 > Transition dipole moment: 0 -> 33 -2.606843e-02 -6.950994e-02 4.248022e-02 8.553224e-02 -6.625936e-02 -1.766767e-01 1.079740e-01 2.174013e-01 > Transition dipole moment: 0 -> 34 7.415409e-04 -5.903070e-02 5.239935e-01 5.273086e-01 1.884809e-03 -1.500411e-01 1.331859e+00 1.340285e+00 > Transition dipole moment: 0 -> 35 3.876395e-02 7.291737e-01 2.198602e-02 7.305343e-01 9.852815e-02 1.853375e+00 5.588291e-02 1.856833e+00 > Transition dipole moment: 0 -> 36 6.108657e-03 -9.210095e-04 -1.945331e-03 6.476748e-03 1.552666e-02 -2.340973e-03 -4.944540e-03 1.646225e-02 > Transition dipole moment: 0 -> 37 8.254330e-03 1.552217e-03 -5.806410e-04 8.419055e-03 2.098042e-02 3.945342e-03 -1.475842e-03 2.139911e-02 > Transition dipole moment: 0 -> 38 -1.181760e-02 6.208170e-03 3.420089e-03 1.378020e-02 -3.003735e-02 1.577960e-02 8.693000e-03 3.502579e-02 > Transition dipole moment: 0 -> 39 -2.022002e-02 5.521687e-03 9.938328e-02 1.015696e-01 -5.139416e-02 1.403473e-02 2.526071e-01 2.581641e-01 > Transition dipole moment: 0 -> 40 -8.113311e-02 8.232055e-02 -5.030129e-03 1.156916e-01 -2.062198e-01 2.092380e-01 -1.278532e-02 2.940589e-01 > Transition dipole moment: 0 -> 41 -1.679835e-02 -2.695452e-02 -4.735915e-03 3.211167e-02 -4.269714e-02 -6.851157e-02 -1.203750e-02 8.161974e-02 > Transition dipole moment: 0 -> 42 8.339701e-01 -1.080621e-02 -7.331583e-04 8.340405e-01 2.119741e+00 -2.746664e-02 -1.863503e-03 2.119920e+00 > Transition dipole moment: 0 -> 43 7.419892e-01 -4.765858e-03 2.905717e-03 7.420102e-01 1.885949e+00 -1.211361e-02 7.385597e-03 1.886002e+00 > Transition dipole moment: 0 -> 44 -2.528399e-02 1.093788e-03 4.686466e-02 5.326137e-02 -6.426552e-02 2.780132e-03 1.191181e-01 1.353769e-01 > Transition dipole moment: 0 -> 45 -9.255104e-02 5.447447e-02 -4.143698e-03 1.074725e-01 -2.352413e-01 1.384603e-01 -1.053223e-02 2.731678e-01 > Transition dipole moment: 0 -> 46 9.729216e-03 -8.260719e-04 -2.550376e-03 1.009180e-02 2.472920e-02 -2.099666e-03 -6.482410e-03 2.565081e-02 > Transition dipole moment: 0 -> 47 4.883615e-02 5.888165e-04 -9.407450e-04 4.884876e-02 1.241291e-01 1.496623e-03 -2.391136e-03 1.241612e-01 > Transition dipole moment: 0 -> 48 7.956977e-01 -1.835295e-03 2.784506e-03 7.957047e-01 2.022462e+00 -4.664856e-03 7.077509e-03 2.022480e+00 > Transition dipole moment: 0 -> 49 -5.531832e-03 6.698474e-03 2.260006e-03 8.976544e-03 -1.406052e-02 1.702583e-02 5.744363e-03 2.281610e-02 < Core kinetic: 9.442514e-05 2.569459e-03 < Core repulsion: 2.193084e+01 5.967733e+02 > Core kinetic: 1.315738e-04 3.580333e-03 > Core repulsion: 2.193084e+01 5.967734e+02 < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309167e-07 9.004774e-06 > (inc. core rep.): -1.216950e+01 -3.311517e+02 > Total: -1.216937e+01 -3.311481e+02 > Error: 1.280494e-01 3.484429e+00 < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161070e-06 6.538441e-05 1.998716e-02 -6.144120e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724353e-06 1.860149e+00 -1.040339e+00 -1.970842e-06 > Atom coordinates: 0 C 3.719485e-05 3.777353e-02 -9.237805e-06 1.968267e-05 1.998889e-02 -4.888436e-06 > Atom coordinates: 1 C 2.822795e+00 -2.832668e-02 3.773490e-03 1.493759e+00 -1.498983e-02 1.996845e-03 > Atom coordinates: 2 H -6.618374e-01 1.967884e+00 1.907642e-03 -3.502293e-01 1.041359e+00 1.009481e-03 > Atom coordinates: 3 H -6.956908e-01 -9.837040e-01 -1.738633e+00 -3.681437e-01 -5.205537e-01 -9.200449e-01 > Atom coordinates: 4 H -6.992926e-01 -9.843460e-01 1.704014e+00 -3.700497e-01 -5.208934e-01 9.017254e-01 > Atom coordinates: 5 H 3.499859e+00 9.827423e-01 -1.702359e+00 1.852045e+00 5.200448e-01 -9.008494e-01 > Atom coordinates: 6 H 3.458733e+00 9.903844e-01 1.719942e+00 1.830283e+00 5.240889e-01 9.101542e-01 > Atom coordinates: 7 H 3.515174e+00 -1.965948e+00 2.218240e-06 1.860150e+00 -1.040335e+00 1.173842e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965605e-04 7.459748e-01 2.121214e-03 5.273571e-04 < Atom momenta: 0 C 7.848173e-03 -1.540683e-03 -7.377321e-05 6.539387e-01 -1.283754e-01 -6.147056e-03 < Atom momenta: 1 C -8.262005e-03 7.326105e-04 -1.881970e-05 -6.884207e-01 6.104381e-02 -1.568127e-03 < Atom momenta: 2 H -1.720298e-03 2.822437e-03 -8.250221e-05 -1.433416e-01 2.351759e-01 -6.874388e-03 < Atom momenta: 3 H -1.204286e-03 -7.060794e-04 -9.787776e-04 -1.003455e-01 -5.883314e-02 -8.155536e-02 < Atom momenta: 4 H -1.405845e-03 -9.362377e-04 1.159048e-03 -1.171402e-01 -7.801078e-02 9.657616e-02 < Atom momenta: 5 H 1.594938e-03 9.951419e-04 -1.642233e-03 1.328961e-01 8.291889e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033167e-03 1.656899e-03 1.373966e-01 8.608725e-02 1.380590e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984143e-05 1.250166e-01 -2.000065e-01 -1.653261e-03 > Atom momenta: 0 C 5.107003e-03 -1.436680e-03 -3.304971e-04 4.255343e-01 -1.197095e-01 -2.753823e-02 > Atom momenta: 1 C -6.597108e-03 1.045205e-03 -1.985945e-04 -5.496954e-01 8.709037e-02 -1.654763e-02 > Atom momenta: 2 H -4.041890e-03 2.717002e-03 6.721560e-06 -3.367851e-01 2.263906e-01 5.600652e-04 > Atom momenta: 3 H -8.224531e-04 -6.234846e-04 -7.156268e-04 -6.852982e-02 -5.195104e-02 -5.962866e-02 > Atom momenta: 4 H -9.533459e-04 -9.383778e-04 1.211151e-03 -7.943629e-02 -7.818910e-02 1.009176e-01 > Atom momenta: 5 H 1.529246e-03 6.540867e-04 -1.573318e-03 1.274225e-01 5.450091e-02 -1.310947e-01 > Atom momenta: 6 H 4.271820e-03 9.634844e-04 1.604067e-03 3.559438e-01 8.028108e-02 1.336568e-01 > Atom momenta: 7 H 1.506727e-03 -2.381236e-03 -3.903164e-06 1.255461e-01 -1.984134e-01 -3.252260e-04 < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 > Energy of MO: 0 occ -1.235067e+00 -3.360815e+01 > Energy of MO: 1 occ -8.654869e-01 -2.355129e+01 > Energy of MO: 2 occ -5.570082e-01 -1.515708e+01 > Energy of MO: 3 occ -5.516227e-01 -1.501054e+01 > Energy of MO: 4 occ -4.786334e-01 -1.302438e+01 > Energy of MO: 5 occ -4.379072e-01 -1.191616e+01 > Energy of MO: 6 occ -4.317085e-01 -1.174748e+01 > Energy of MO: 7 unocc 1.524091e-01 4.147295e+00 > Energy of MO: 8 unocc 1.565757e-01 4.260676e+00 > Energy of MO: 9 unocc 1.686590e-01 4.589481e+00 > Energy of MO: 10 unocc 1.840600e-01 5.008568e+00 > Energy of MO: 11 unocc 1.860559e-01 5.062880e+00 > Energy of MO: 12 unocc 1.889510e-01 5.141660e+00 > Energy of MO: 13 unocc 1.949813e-01 5.305754e+00 < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 > Electronic energy(SCF): -1.246041e+01 -3.390678e+02 < Core repulsion energy: 2.192973e+01 5.967431e+02 > Core repulsion energy: 2.192958e+01 5.967391e+02 < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 > Total Dipole moment(SCF): -1.948762e-02 -3.272286e-02 -1.329514e-02 4.033997e-02 -4.953260e-02 -8.317322e-02 -3.379289e-02 1.025340e-01 < Electronic Dipole moment(SCF): 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 > Electronic Dipole moment(SCF): 7.783007e-03 -2.143202e-02 6.951854e-04 2.281205e-02 1.978243e-02 -5.447476e-02 1.766985e-03 5.798247e-02 < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590563e-02 8.378563e-02 > Core Dipole moment: -2.727063e-02 -1.129084e-02 -1.399033e-02 3.266343e-02 -6.931504e-02 -2.869846e-02 -3.555988e-02 8.302217e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164348e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148392e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.499584e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945479e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030449e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042264e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030044e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579580e-02 < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) < Excitation energies: 5 3.178134e-01 8.648211e+00 5.959760e-01 (5 -> 13) < Excitation energies: 6 3.182606e-01 8.660380e+00 7.452389e-01 (6 -> 8) < Excitation energies: 7 3.239348e-01 8.814786e+00 6.212364e-01 (6 -> 9) < Excitation energies: 8 3.257845e-01 8.865119e+00 7.556661e-01 (5 -> 9) < Excitation energies: 9 3.280027e-01 8.925478e+00 5.253076e-01 (4 -> 11) < Excitation energies: 10 3.315917e-01 9.023140e+00 5.451033e-01 (5 -> 13) < Excitation energies: 11 3.425827e-01 9.322223e+00 -4.961853e-01 (5 -> 8) < Excitation energies: 12 3.446193e-01 9.377642e+00 5.699626e-01 (5 -> 10) < Excitation energies: 13 3.470828e-01 9.444679e+00 -4.805236e-01 (4 -> 7) < Excitation energies: 14 3.616797e-01 9.841883e+00 6.490335e-01 (5 -> 12) < Excitation energies: 15 3.641969e-01 9.910382e+00 8.030976e-01 (6 -> 13) < Excitation energies: 16 3.679465e-01 1.001241e+01 8.154128e-01 (4 -> 7) < Excitation energies: 17 3.757319e-01 1.022427e+01 7.801479e-01 (4 -> 8) < Excitation energies: 18 3.784473e-01 1.029816e+01 8.941314e-01 (4 -> 10) < Excitation energies: 19 3.823009e-01 1.040302e+01 -7.332329e-01 (4 -> 12) < Excitation energies: 20 3.927913e-01 1.068848e+01 -7.048440e-01 (4 -> 9) < Excitation energies: 21 4.089166e-01 1.112728e+01 8.025219e-01 (4 -> 13) < Excitation energies: 22 4.274976e-01 1.163290e+01 7.167785e-01 (3 -> 9) < Excitation energies: 23 4.326111e-01 1.177204e+01 7.202800e-01 (2 -> 9) < Excitation energies: 24 4.606432e-01 1.253484e+01 9.192221e-01 (3 -> 7) < Excitation energies: 25 4.643536e-01 1.263580e+01 7.515164e-01 (3 -> 8) < Excitation energies: 26 4.661597e-01 1.268495e+01 7.814203e-01 (2 -> 7) < Excitation energies: 27 4.713580e-01 1.282641e+01 8.803389e-01 (2 -> 8) < Excitation energies: 28 4.830790e-01 1.314535e+01 8.561978e-01 (3 -> 10) < Excitation energies: 29 4.869424e-01 1.325048e+01 6.573842e-01 (3 -> 12) < Excitation energies: 30 4.897069e-01 1.332571e+01 7.109114e-01 (2 -> 10) < Excitation energies: 31 4.945204e-01 1.345669e+01 5.877607e-01 (3 -> 11) < Excitation energies: 32 4.948033e-01 1.346439e+01 6.757919e-01 (2 -> 12) < Excitation energies: 33 5.001317e-01 1.360939e+01 5.508034e-01 (2 -> 11) < Excitation energies: 34 5.060720e-01 1.377103e+01 9.109286e-01 (3 -> 13) < Excitation energies: 35 5.092672e-01 1.385798e+01 7.965147e-01 (2 -> 13) < Excitation energies: 36 7.533355e-01 2.049947e+01 9.839568e-01 (1 -> 7) < Excitation energies: 37 7.560862e-01 2.057432e+01 9.758149e-01 (1 -> 8) < Excitation energies: 38 7.647688e-01 2.081059e+01 8.686310e-01 (1 -> 9) < Excitation energies: 39 7.831015e-01 2.130945e+01 9.173392e-01 (1 -> 10) < Excitation energies: 40 7.866409e-01 2.140576e+01 -6.452024e-01 (1 -> 12) < Excitation energies: 41 7.885394e-01 2.145742e+01 5.911968e-01 (1 -> 12) < Excitation energies: 42 8.040041e-01 2.187824e+01 8.839392e-01 (1 -> 13) < Excitation energies: 43 1.073101e+00 2.920080e+01 7.689542e-01 (0 -> 9) < Excitation energies: 44 1.118054e+00 3.042405e+01 9.865292e-01 (0 -> 7) < Excitation energies: 45 1.122467e+00 3.054413e+01 9.492926e-01 (0 -> 8) < Excitation energies: 46 1.142483e+00 3.108878e+01 9.222801e-01 (0 -> 10) < Excitation energies: 47 1.147262e+00 3.121883e+01 -7.932912e-01 (0 -> 12) < Excitation energies: 48 1.151655e+00 3.133837e+01 6.445776e-01 (0 -> 11) < Excitation energies: 49 1.165748e+00 3.172186e+01 9.136263e-01 (0 -> 13) > Excitation energies: 1 2.908540e-01 7.914603e+00 7.072156e-01 (6 -> 7) > Excitation energies: 2 3.075655e-01 8.369350e+00 6.098053e-01 (6 -> 11) > Excitation energies: 3 3.114000e-01 8.473693e+00 5.219100e-01 (5 -> 11) > Excitation energies: 4 3.125878e-01 8.506016e+00 6.444518e-01 (6 -> 12) > Excitation energies: 5 3.178217e-01 8.648439e+00 5.963654e-01 (5 -> 13) > Excitation energies: 6 3.182737e-01 8.660739e+00 7.455658e-01 (6 -> 8) > Excitation energies: 7 3.239534e-01 8.815290e+00 6.207760e-01 (6 -> 9) > Excitation energies: 8 3.257815e-01 8.865037e+00 7.539247e-01 (5 -> 9) > Excitation energies: 9 3.279955e-01 8.925283e+00 5.252889e-01 (4 -> 11) > Excitation energies: 10 3.315967e-01 9.023278e+00 5.445977e-01 (5 -> 13) > Excitation energies: 11 3.425981e-01 9.322644e+00 -4.963743e-01 (5 -> 8) > Excitation energies: 12 3.446297e-01 9.377925e+00 5.715634e-01 (5 -> 10) > Excitation energies: 13 3.471000e-01 9.445146e+00 -4.807392e-01 (4 -> 7) > Excitation energies: 14 3.616925e-01 9.842232e+00 6.494100e-01 (5 -> 12) > Excitation energies: 15 3.642114e-01 9.910776e+00 8.030407e-01 (6 -> 13) > Excitation energies: 16 3.679507e-01 1.001253e+01 8.153645e-01 (4 -> 7) > Excitation energies: 17 3.757341e-01 1.022433e+01 7.799763e-01 (4 -> 8) > Excitation energies: 18 3.784460e-01 1.029812e+01 8.951397e-01 (4 -> 10) > Excitation energies: 19 3.822939e-01 1.040283e+01 -7.345420e-01 (4 -> 12) > Excitation energies: 20 3.927921e-01 1.068850e+01 -7.043488e-01 (4 -> 9) > Excitation energies: 21 4.089164e-01 1.112727e+01 8.027877e-01 (4 -> 13) > Excitation energies: 22 4.274875e-01 1.163262e+01 7.170202e-01 (3 -> 9) > Excitation energies: 23 4.325891e-01 1.177144e+01 7.205311e-01 (2 -> 9) > Excitation energies: 24 4.606618e-01 1.253535e+01 9.192129e-01 (3 -> 7) > Excitation energies: 25 4.643652e-01 1.263612e+01 7.508406e-01 (3 -> 8) > Excitation energies: 26 4.661690e-01 1.268521e+01 7.808038e-01 (2 -> 7) > Excitation energies: 27 4.713590e-01 1.282643e+01 8.801831e-01 (2 -> 8) > Excitation energies: 28 4.830900e-01 1.314565e+01 8.568007e-01 (3 -> 10) > Excitation energies: 29 4.869459e-01 1.325058e+01 6.577256e-01 (3 -> 12) > Excitation energies: 30 4.897109e-01 1.332582e+01 7.108525e-01 (2 -> 10) > Excitation energies: 31 4.945357e-01 1.345711e+01 5.884839e-01 (3 -> 11) > Excitation energies: 32 4.947976e-01 1.346424e+01 6.769042e-01 (2 -> 12) > Excitation energies: 33 5.001351e-01 1.360948e+01 5.529383e-01 (2 -> 11) > Excitation energies: 34 5.060803e-01 1.377126e+01 9.111235e-01 (3 -> 13) > Excitation energies: 35 5.092678e-01 1.385799e+01 7.968149e-01 (2 -> 13) > Excitation energies: 36 7.533768e-01 2.050059e+01 9.839489e-01 (1 -> 7) > Excitation energies: 37 7.561165e-01 2.057514e+01 9.758121e-01 (1 -> 8) > Excitation energies: 38 7.647897e-01 2.081115e+01 8.689025e-01 (1 -> 9) > Excitation energies: 39 7.831335e-01 2.131032e+01 9.179323e-01 (1 -> 10) > Excitation energies: 40 7.866699e-01 2.140655e+01 -6.480038e-01 (1 -> 12) > Excitation energies: 41 7.885708e-01 2.145827e+01 5.887679e-01 (1 -> 12) > Excitation energies: 42 8.040346e-01 2.187907e+01 8.842490e-01 (1 -> 13) > Excitation energies: 43 1.073077e+00 2.920015e+01 7.692036e-01 (0 -> 9) > Excitation energies: 44 1.118048e+00 3.042388e+01 9.865309e-01 (0 -> 7) > Excitation energies: 45 1.122455e+00 3.054380e+01 9.491640e-01 (0 -> 8) > Excitation energies: 46 1.142471e+00 3.108847e+01 9.229964e-01 (0 -> 10) > Excitation energies: 47 1.147245e+00 3.121837e+01 -7.945361e-01 (0 -> 12) > Excitation energies: 48 1.151645e+00 3.133810e+01 6.463134e-01 (0 -> 11) > Excitation energies: 49 1.165735e+00 3.172152e+01 9.138768e-01 (0 -> 13) < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432075e-02 -8.471360e-02 -5.565450e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188329e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246910e-02 -6.038649e-02 2.552577e-02 8.397082e-02 -1.333632e-01 -1.534872e-01 6.488004e-02 2.134326e-01 < Total dipole moment: 4 9.373865e-02 4.029126e-02 -1.029910e-02 1.025495e-01 2.382599e-01 1.024102e-01 -2.617771e-02 2.606548e-01 < Total dipole moment: 5 -1.631326e-02 -2.854775e-02 -2.947299e-02 4.415601e-02 -4.146418e-02 -7.256115e-02 -7.491288e-02 1.122334e-01 < Total dipole moment: 6 6.034070e-02 -1.698580e-02 -6.825322e-04 6.268958e-02 1.533708e-01 -4.317360e-02 -1.734824e-03 1.593410e-01 < Total dipole moment: 7 -8.751295e-03 -3.105584e-02 -1.317667e-02 3.485219e-02 -2.224358e-02 -7.893608e-02 -3.349177e-02 8.858544e-02 < Total dipole moment: 8 -2.638371e-02 -4.237932e-02 9.495752e-03 5.081610e-02 -6.706072e-02 -1.077175e-01 2.413580e-02 1.291617e-01 < Total dipole moment: 9 -4.141569e-02 -7.021983e-02 3.322197e-02 8.803285e-02 -1.052682e-01 -1.784810e-01 8.444183e-02 2.237572e-01 < Total dipole moment: 10 8.335073e-03 5.634334e-03 -2.299364e-02 2.509833e-02 2.118565e-02 1.432105e-02 -5.844400e-02 6.379362e-02 < Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 < Total dipole moment: 12 1.668113e-03 -2.884029e-02 -2.594543e-02 3.882925e-02 4.239922e-03 -7.330473e-02 -6.594671e-02 9.869412e-02 < Total dipole moment: 13 -1.211214e-02 -3.418392e-02 -2.445960e-03 3.634868e-02 -3.078599e-02 -8.688687e-02 -6.217012e-03 9.238916e-02 < Total dipole moment: 14 7.464096e-02 4.395762e-02 -3.633827e-02 9.393623e-02 1.897184e-01 1.117292e-01 -9.236270e-02 2.387621e-01 < Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 < Total dipole moment: 16 -6.662831e-02 -5.928938e-02 -7.286434e-03 8.948549e-02 -1.693523e-01 -1.506986e-01 -1.852027e-02 2.274495e-01 < Total dipole moment: 17 -2.577565e-02 -5.429397e-02 7.605314e-05 6.010179e-02 -6.551519e-02 -1.380015e-01 1.933078e-04 1.527635e-01 < Total dipole moment: 18 -4.896478e-02 -8.039854e-02 -1.302659e-01 1.607193e-01 -1.244561e-01 -2.043527e-01 -3.311030e-01 4.085077e-01 < Total dipole moment: 19 7.538953e-02 5.531782e-02 2.621726e-03 9.354420e-02 1.916211e-01 1.406039e-01 6.663765e-03 2.377657e-01 < Total dipole moment: 20 -2.973905e-02 -6.482361e-02 2.992202e-02 7.734235e-02 -7.558913e-02 -1.647652e-01 7.605419e-02 1.965847e-01 < Total dipole moment: 21 9.636777e-03 1.783947e-02 -1.802234e-02 2.712782e-02 2.449425e-02 4.534341e-02 -4.580823e-02 6.895206e-02 < Total dipole moment: 22 -1.048161e-01 -9.058675e-02 3.532591e-02 1.429695e-01 -2.664160e-01 -2.302486e-01 8.978951e-02 3.633924e-01 < Total dipole moment: 23 -2.629738e-02 -5.171175e-02 2.070877e-02 6.159959e-02 -6.684130e-02 -1.314382e-01 5.263644e-02 1.565706e-01 < Total dipole moment: 24 -1.353016e-01 -6.878075e-02 -4.644212e-02 1.587268e-01 -3.439025e-01 -1.748233e-01 -1.180441e-01 4.034433e-01 < Total dipole moment: 25 -5.963846e-02 -4.641190e-02 -2.320617e-02 7.905274e-02 -1.515859e-01 -1.179673e-01 -5.898421e-02 2.009321e-01 < Total dipole moment: 26 -7.197424e-02 -4.154235e-02 -4.577762e-02 9.487702e-02 -1.829403e-01 -1.055901e-01 -1.163551e-01 2.411534e-01 < Total dipole moment: 27 -6.962438e-03 -2.582471e-02 -2.243565e-02 3.491059e-02 -1.769676e-02 -6.563987e-02 -5.702575e-02 8.873389e-02 < Total dipole moment: 28 -9.561874e-02 -8.264122e-02 -1.203837e-01 1.745416e-01 -2.430386e-01 -2.100531e-01 -3.059850e-01 4.436405e-01 < Total dipole moment: 29 9.743206e-03 1.203021e-02 -3.565336e-02 3.886925e-02 2.476476e-02 3.057775e-02 -9.062183e-02 9.879579e-02 < Total dipole moment: 30 -1.142023e-02 -2.323821e-02 -7.911245e-02 8.324191e-02 -2.902733e-02 -5.906564e-02 -2.010838e-01 2.115799e-01 < Total dipole moment: 31 -8.271707e-02 -7.642909e-02 5.130342e-02 1.237561e-01 -2.102459e-01 -1.942634e-01 1.304003e-01 3.145566e-01 < Total dipole moment: 32 4.889788e-02 3.930052e-02 -1.811011e-03 6.275996e-02 1.242860e-01 9.989197e-02 -4.603133e-03 1.595199e-01 < Total dipole moment: 33 -2.816937e-02 -3.868088e-02 2.934828e-02 5.613418e-02 -7.159942e-02 -9.831701e-02 7.459590e-02 1.426789e-01 < Total dipole moment: 34 -9.763339e-02 -3.783227e-02 -4.367123e-03 1.047980e-01 -2.481594e-01 -9.616006e-02 -1.110012e-02 2.663701e-01 < Total dipole moment: 35 2.200351e-04 1.941082e-02 -1.339465e-02 2.358485e-02 5.592735e-04 4.933740e-02 -3.404581e-02 5.994672e-02 < Total dipole moment: 36 -6.560592e-02 -5.855672e-02 -4.457717e-02 9.859082e-02 -1.667537e-01 -1.488364e-01 -1.133039e-01 2.505929e-01 < Total dipole moment: 37 7.589828e-03 -5.883098e-02 -1.892130e-02 6.226319e-02 1.929142e-02 -1.495335e-01 -4.809315e-02 1.582573e-01 < Total dipole moment: 38 5.461298e-03 -6.620402e-02 1.298441e-02 6.768599e-02 1.388124e-02 -1.682739e-01 3.300309e-02 1.720407e-01 < Total dipole moment: 39 -2.185047e-02 -8.430755e-02 -1.431716e-01 1.675808e-01 -5.553837e-02 -2.142885e-01 -3.639060e-01 4.259479e-01 < Total dipole moment: 40 4.528449e-02 -1.231365e-02 3.753600e-02 6.009378e-02 1.151017e-01 -3.129819e-02 9.540701e-02 1.527432e-01 < Total dipole moment: 41 3.506995e-02 -2.977682e-02 4.319557e-02 6.310640e-02 8.913895e-02 -7.568515e-02 1.097922e-01 1.604005e-01 < Total dipole moment: 42 1.962775e-02 3.409478e-03 -1.526252e-02 2.509617e-02 4.988878e-02 8.666032e-03 -3.879346e-02 6.378811e-02 < Total dipole moment: 43 -6.187212e-02 -9.188539e-02 1.479646e-02 1.117588e-01 -1.572633e-01 -2.335494e-01 3.760886e-02 2.840625e-01 < Total dipole moment: 44 -1.227703e-01 -7.674707e-02 -5.332546e-02 1.542928e-01 -3.120511e-01 -1.950716e-01 -1.355398e-01 3.921733e-01 < Total dipole moment: 45 -4.698213e-02 -7.575828e-02 -2.881161e-02 9.368429e-02 -1.194167e-01 -1.925584e-01 -7.323181e-02 2.381218e-01 < Total dipole moment: 46 -8.047601e-02 -1.050000e-01 -1.515765e-01 2.011885e-01 -2.045496e-01 -2.668834e-01 -3.852692e-01 5.113704e-01 < Total dipole moment: 47 6.178140e-02 3.866511e-02 1.959130e-03 7.290933e-02 1.570327e-01 9.827692e-02 4.979613e-03 1.853171e-01 < Total dipole moment: 48 -7.225032e-02 -9.920751e-02 4.694929e-02 1.314020e-01 -1.836420e-01 -2.521604e-01 1.193332e-01 3.339905e-01 < Total dipole moment: 49 -4.918622e-02 -2.314395e-02 -2.309389e-02 5.906145e-02 -1.250189e-01 -5.882607e-02 -5.869883e-02 1.501193e-01 > Total dipole moment: 0 -1.948762e-02 -3.272286e-02 -1.329514e-02 4.033997e-02 -4.953260e-02 -8.317322e-02 -3.379289e-02 1.025340e-01 > Total dipole moment: 1 -1.746200e-02 -3.302735e-02 -2.166347e-02 4.318603e-02 -4.438398e-02 -8.394716e-02 -5.506305e-02 1.097680e-01 > Total dipole moment: 2 -3.254943e-02 -8.430369e-02 5.345760e-02 1.049966e-01 -8.273241e-02 -2.142787e-01 1.358757e-01 2.668749e-01 > Total dipole moment: 3 -5.309700e-02 -6.067436e-02 2.637712e-02 8.483173e-02 -1.349592e-01 -1.542189e-01 6.704397e-02 2.156208e-01 > Total dipole moment: 4 9.322801e-02 4.043670e-02 -1.080770e-02 1.021929e-01 2.369620e-01 1.027799e-01 -2.747044e-02 2.597486e-01 > Total dipole moment: 5 -1.632073e-02 -2.820550e-02 -2.953691e-02 4.398119e-02 -4.148317e-02 -7.169124e-02 -7.507535e-02 1.117891e-01 > Total dipole moment: 6 5.996128e-02 -1.677787e-02 -5.219632e-04 6.226656e-02 1.524064e-01 -4.264510e-02 -1.326698e-03 1.582658e-01 > Total dipole moment: 7 -8.954880e-03 -3.082728e-02 -1.298717e-02 3.462915e-02 -2.276104e-02 -7.835515e-02 -3.301011e-02 8.801853e-02 > Total dipole moment: 8 -2.673861e-02 -4.238828e-02 9.880533e-03 5.108174e-02 -6.796278e-02 -1.077403e-01 2.511382e-02 1.298369e-01 > Total dipole moment: 9 -4.168367e-02 -7.004248e-02 3.346623e-02 8.811053e-02 -1.059493e-01 -1.780303e-01 8.506269e-02 2.239547e-01 > Total dipole moment: 10 8.558551e-03 6.079512e-03 -2.308362e-02 2.535868e-02 2.175367e-02 1.545258e-02 -5.867272e-02 6.445535e-02 > Total dipole moment: 11 -3.896027e-02 -5.395692e-02 7.387036e-04 6.655673e-02 -9.902715e-02 -1.371448e-01 1.877598e-03 1.691704e-01 > Total dipole moment: 12 2.121066e-03 -2.799567e-02 -2.648096e-02 3.859401e-02 5.391212e-03 -7.115792e-02 -6.730791e-02 9.809622e-02 > Total dipole moment: 13 -1.261354e-02 -3.426142e-02 -1.967394e-03 3.656251e-02 -3.206044e-02 -8.708385e-02 -5.000618e-03 9.293264e-02 > Total dipole moment: 14 7.451787e-02 4.436598e-02 -3.654350e-02 9.410994e-02 1.894056e-01 1.127671e-01 -9.288434e-02 2.392037e-01 > Total dipole moment: 15 9.153736e-03 -1.308073e-02 -1.428757e-02 2.142501e-02 2.326648e-02 -3.324790e-02 -3.631540e-02 5.445696e-02 > Total dipole moment: 16 -6.660424e-02 -5.908332e-02 -6.823740e-03 8.929461e-02 -1.692911e-01 -1.501749e-01 -1.734422e-02 2.269643e-01 > Total dipole moment: 17 -2.602907e-02 -5.419176e-02 5.546694e-04 6.012127e-02 -6.615930e-02 -1.377417e-01 1.409829e-03 1.528130e-01 > Total dipole moment: 18 -4.847880e-02 -7.956362e-02 -1.301378e-01 1.600513e-01 -1.232209e-01 -2.022306e-01 -3.307773e-01 4.068098e-01 > Total dipole moment: 19 7.563403e-02 5.594971e-02 2.314740e-03 9.410757e-02 1.922426e-01 1.422100e-01 5.883483e-03 2.391976e-01 > Total dipole moment: 20 -3.024354e-02 -6.488312e-02 3.040225e-02 7.777396e-02 -7.687143e-02 -1.649165e-01 7.727483e-02 1.976817e-01 > Total dipole moment: 21 9.647759e-03 1.806596e-02 -1.799407e-02 2.726251e-02 2.452216e-02 4.591909e-02 -4.573637e-02 6.929441e-02 > Total dipole moment: 22 -1.048429e-01 -9.044774e-02 3.571760e-02 1.429985e-01 -2.664841e-01 -2.298953e-01 9.078510e-02 3.634660e-01 > Total dipole moment: 23 -2.646013e-02 -5.188831e-02 2.114524e-02 6.196496e-02 -6.725495e-02 -1.318869e-01 5.374585e-02 1.574992e-01 > Total dipole moment: 24 -1.346290e-01 -6.825412e-02 -4.605323e-02 1.578116e-01 -3.421930e-01 -1.734847e-01 -1.170557e-01 4.011172e-01 > Total dipole moment: 25 -5.930798e-02 -4.602301e-02 -2.298835e-02 7.851126e-02 -1.507459e-01 -1.169788e-01 -5.843057e-02 1.995558e-01 > Total dipole moment: 26 -7.141596e-02 -4.124117e-02 -4.533950e-02 9.411027e-02 -1.815213e-01 -1.048246e-01 -1.152415e-01 2.392045e-01 > Total dipole moment: 27 -6.720661e-03 -2.566902e-02 -2.212457e-02 3.454798e-02 -1.708222e-02 -6.524415e-02 -5.623507e-02 8.781221e-02 > Total dipole moment: 28 -9.495035e-02 -8.185526e-02 -1.200422e-01 1.735684e-01 -2.413398e-01 -2.080554e-01 -3.051170e-01 4.411670e-01 > Total dipole moment: 29 1.012407e-02 1.253811e-02 -3.602373e-02 3.946404e-02 2.573283e-02 3.186870e-02 -9.156321e-02 1.003076e-01 > Total dipole moment: 30 -1.086951e-02 -2.258850e-02 -7.884803e-02 8.273692e-02 -2.762755e-02 -5.741426e-02 -2.004117e-01 2.102963e-01 > Total dipole moment: 31 -8.268570e-02 -7.619385e-02 5.149339e-02 1.236689e-01 -2.101661e-01 -1.936655e-01 1.308832e-01 3.143351e-01 > Total dipole moment: 32 4.924409e-02 3.962961e-02 -1.873487e-03 6.323762e-02 1.251660e-01 1.007284e-01 -4.761929e-03 1.607340e-01 > Total dipole moment: 33 -2.868936e-02 -3.920503e-02 2.998699e-02 5.709057e-02 -7.292109e-02 -9.964927e-02 7.621934e-02 1.451098e-01 > Total dipole moment: 34 -9.720370e-02 -3.754468e-02 -4.202281e-03 1.042872e-01 -2.470672e-01 -9.542908e-02 -1.068114e-02 2.650717e-01 > Total dipole moment: 35 3.903614e-04 1.939876e-02 -1.329403e-02 2.352011e-02 9.921999e-04 4.930673e-02 -3.379006e-02 5.978216e-02 > Total dipole moment: 36 -6.544201e-02 -5.821475e-02 -4.407782e-02 9.805339e-02 -1.663370e-01 -1.479672e-01 -1.120347e-01 2.492269e-01 > Total dipole moment: 37 7.356586e-03 -5.857613e-02 -1.853013e-02 6.187607e-02 1.869858e-02 -1.488857e-01 -4.709891e-02 1.572733e-01 > Total dipole moment: 38 4.908020e-03 -6.610853e-02 1.334957e-02 6.762128e-02 1.247495e-02 -1.680311e-01 3.393123e-02 1.718762e-01 > Total dipole moment: 39 -2.169404e-02 -8.361301e-02 -1.427084e-01 1.668157e-01 -5.514076e-02 -2.125231e-01 -3.627287e-01 4.240032e-01 > Total dipole moment: 40 4.609441e-02 -1.097224e-02 3.696497e-02 6.009570e-02 1.171603e-01 -2.788865e-02 9.395559e-02 1.527481e-01 > Total dipole moment: 41 3.335242e-02 -3.082440e-02 4.394229e-02 6.319377e-02 8.477341e-02 -7.834784e-02 1.116902e-01 1.606226e-01 > Total dipole moment: 42 1.931701e-02 3.443277e-03 -1.510769e-02 2.476379e-02 4.909896e-02 8.751940e-03 -3.839993e-02 6.294330e-02 > Total dipole moment: 43 -6.204092e-02 -9.168038e-02 1.532389e-02 1.117550e-01 -1.576923e-01 -2.330283e-01 3.894944e-02 2.840530e-01 > Total dipole moment: 44 -1.221583e-01 -7.620189e-02 -5.271140e-02 1.533228e-01 -3.104955e-01 -1.936859e-01 -1.339790e-01 3.897077e-01 > Total dipole moment: 45 -4.677046e-02 -7.528824e-02 -2.832480e-02 9.304886e-02 -1.188787e-01 -1.913637e-01 -7.199446e-02 2.365066e-01 > Total dipole moment: 46 -7.985566e-02 -1.040872e-01 -1.510721e-01 2.000846e-01 -2.029729e-01 -2.645634e-01 -3.839870e-01 5.085644e-01 > Total dipole moment: 47 6.215736e-02 3.944134e-02 1.677558e-03 7.363403e-02 1.579883e-01 1.002499e-01 4.263928e-03 1.871591e-01 > Total dipole moment: 48 -7.268888e-02 -9.927069e-02 4.766974e-02 1.319498e-01 -1.847567e-01 -2.523210e-01 1.211644e-01 3.353830e-01 > Total dipole moment: 49 -4.891213e-02 -2.281729e-02 -2.283349e-02 5.860370e-02 -1.243223e-01 -5.799578e-02 -5.803696e-02 1.489558e-01 < Electronic dipole moment: 0 8.108615e-03 -2.179037e-02 6.205835e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769802e-03 2.558201e-02 2.584748e-02 -5.630169e-02 -1.974887e-02 6.502300e-02 < Electronic dipole moment: 2 -4.609060e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171506e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486280e-02 -4.920838e-02 3.965213e-02 6.791108e-02 -6.319494e-02 -1.250753e-01 1.007857e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146937e-02 3.827257e-03 1.318649e-01 3.084282e-01 1.308221e-01 9.727920e-03 3.351671e-01 < Electronic dipole moment: 5 1.129304e-02 -1.736964e-02 -1.534663e-02 2.578287e-02 2.870405e-02 -4.414924e-02 -3.900725e-02 6.553353e-02 < Electronic dipole moment: 6 8.794700e-02 -5.807694e-03 1.344383e-02 8.915795e-02 2.235390e-01 -1.476169e-02 3.417081e-02 2.266170e-01 < Electronic dipole moment: 7 1.885500e-02 -1.987773e-02 9.496867e-04 2.741418e-02 4.792465e-02 -5.052416e-02 2.413863e-03 6.967991e-02 < Electronic dipole moment: 8 1.222585e-03 -3.120121e-02 2.362211e-02 3.915373e-02 3.107503e-03 -7.930559e-02 6.004143e-02 9.951887e-02 < Electronic dipole moment: 9 -1.380939e-02 -5.904172e-02 4.734833e-02 7.693171e-02 -3.509998e-02 -1.500691e-01 1.203475e-01 1.955409e-01 < Electronic dipole moment: 10 3.594137e-02 1.681244e-02 -8.867275e-03 4.065795e-02 9.135387e-02 4.273296e-02 -2.253837e-02 1.033422e-01 < Electronic dipole moment: 11 -1.113411e-02 -4.287847e-02 1.420253e-02 4.652143e-02 -2.830010e-02 -1.089862e-01 3.609923e-02 1.182457e-01 < Electronic dipole moment: 12 2.927441e-02 -1.766219e-02 -1.181907e-02 3.617505e-02 7.440815e-02 -4.489282e-02 -3.004108e-02 9.194783e-02 < Electronic dipole moment: 13 1.549416e-02 -2.300581e-02 1.168040e-02 3.009598e-02 3.938224e-02 -5.847495e-02 2.968862e-02 7.649637e-02 < Electronic dipole moment: 14 1.022473e-01 5.513573e-02 -2.221191e-02 1.182701e-01 2.598867e-01 1.401411e-01 -5.645707e-02 3.006127e-01 < Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02 < Electronic dipole moment: 16 -3.902201e-02 -4.811127e-02 6.839926e-03 6.232332e-02 -9.918407e-02 -1.222867e-01 1.738536e-02 1.584101e-01 < Electronic dipole moment: 17 1.830645e-03 -4.311586e-02 1.420241e-02 4.543168e-02 4.653037e-03 -1.095896e-01 3.609894e-02 1.154758e-01 < Electronic dipole moment: 18 -2.135848e-02 -6.922044e-02 -1.161396e-01 1.368797e-01 -5.428786e-02 -1.759408e-01 -2.951974e-01 3.479136e-01 < Electronic dipole moment: 19 1.029958e-01 6.649593e-02 1.674809e-02 1.237350e-01 2.617893e-01 1.690158e-01 4.256940e-02 3.145030e-01 < Electronic dipole moment: 20 -2.132747e-03 -5.364551e-02 4.404838e-02 6.944529e-02 -5.420903e-03 -1.363533e-01 1.119598e-01 1.765124e-01 < Electronic dipole moment: 21 3.724308e-02 2.901757e-02 -3.895979e-03 4.737346e-02 9.466248e-02 7.375533e-02 -9.902593e-03 1.204114e-01 < Electronic dipole moment: 22 -7.720979e-02 -7.940864e-02 4.945227e-02 1.212956e-01 -1.962478e-01 -2.018367e-01 1.256951e-01 3.083026e-01 < Electronic dipole moment: 23 1.308915e-03 -4.053364e-02 3.483513e-02 5.346191e-02 3.326930e-03 -1.030263e-01 8.854208e-02 1.358866e-01 < Electronic dipole moment: 24 -1.076953e-01 -5.760265e-02 -3.231576e-02 1.263355e-01 -2.737342e-01 -1.464114e-01 -8.213849e-02 3.211128e-01 < Electronic dipole moment: 25 -3.203216e-02 -3.523379e-02 -9.079810e-03 4.847600e-02 -8.141765e-02 -8.955538e-02 -2.307858e-02 1.232137e-01 < Electronic dipole moment: 26 -4.436795e-02 -3.036425e-02 -3.165126e-02 6.238833e-02 -1.127721e-01 -7.717823e-02 -8.044948e-02 1.585754e-01 < Electronic dipole moment: 27 2.064386e-02 -1.464660e-02 -8.309290e-03 2.664087e-02 5.247147e-02 -3.722795e-02 -2.112011e-02 6.771436e-02 < Electronic dipole moment: 28 -6.801244e-02 -7.146311e-02 -1.062574e-01 1.449941e-01 -1.728704e-01 -1.816412e-01 -2.700794e-01 3.685384e-01 < Electronic dipole moment: 29 3.734950e-02 2.320832e-02 -2.152700e-02 4.895940e-02 9.493299e-02 5.898967e-02 -5.471620e-02 1.244424e-01 < Electronic dipole moment: 30 1.618607e-02 -1.206010e-02 -6.498609e-02 6.804871e-02 4.114090e-02 -3.065373e-02 -1.651782e-01 1.729626e-01 < Electronic dipole moment: 31 -5.511077e-02 -6.525098e-02 6.542978e-02 1.075916e-01 -1.400776e-01 -1.658515e-01 1.663060e-01 2.734705e-01 < Electronic dipole moment: 32 7.650418e-02 5.047862e-02 1.231535e-02 9.248053e-02 1.944543e-01 1.283039e-01 3.130250e-02 2.350621e-01 < Electronic dipole moment: 33 -5.630737e-04 -2.750278e-02 4.347464e-02 5.144671e-02 -1.431191e-03 -6.990510e-02 1.105015e-01 1.307645e-01 < Electronic dipole moment: 34 -7.002709e-02 -2.665417e-02 9.759238e-03 7.556110e-02 -1.779911e-01 -6.774814e-02 2.480551e-02 1.920572e-01 < Electronic dipole moment: 35 2.782633e-02 3.058893e-02 7.317102e-04 4.135847e-02 7.072750e-02 7.774931e-02 1.859822e-03 1.051228e-01 < Electronic dipole moment: 36 -3.799962e-02 -4.737861e-02 -3.045081e-02 6.794083e-02 -9.658543e-02 -1.204244e-01 -7.739826e-02 1.726884e-01 < Electronic dipole moment: 37 3.519613e-02 -4.765287e-02 -4.794939e-03 5.943530e-02 8.945965e-02 -1.211215e-01 -1.218752e-02 1.510695e-01 < Electronic dipole moment: 38 3.306760e-02 -5.502592e-02 2.711077e-02 6.968724e-02 8.404947e-02 -1.398620e-01 6.890872e-02 1.771273e-01 < Electronic dipole moment: 39 5.755827e-03 -7.312945e-02 -1.290452e-01 1.484376e-01 1.462985e-02 -1.858766e-01 -3.280003e-01 3.772908e-01 < Electronic dipole moment: 40 7.289079e-02 -1.135550e-03 5.166236e-02 8.934963e-02 1.852699e-01 -2.886281e-03 1.313126e-01 2.271042e-01 < Electronic dipole moment: 41 6.267625e-02 -1.859872e-02 5.732193e-02 8.694842e-02 1.593072e-01 -4.727324e-02 1.456978e-01 2.210009e-01 < Electronic dipole moment: 42 4.723405e-02 1.458758e-02 -1.136159e-03 4.944840e-02 1.200570e-01 3.707795e-02 -2.887829e-03 1.256853e-01 < Electronic dipole moment: 43 -3.426582e-02 -8.070729e-02 2.892282e-02 9.232736e-02 -8.709505e-02 -2.051375e-01 7.351450e-02 2.346728e-01 < Electronic dipole moment: 44 -9.516402e-02 -6.556896e-02 -3.919910e-02 1.220330e-01 -2.418829e-01 -1.666597e-01 -9.963419e-02 3.101770e-01 < Electronic dipole moment: 45 -1.937583e-02 -6.458018e-02 -1.468525e-02 6.900492e-02 -4.924847e-02 -1.641465e-01 -3.732618e-02 1.753930e-01 < Electronic dipole moment: 46 -5.286971e-02 -9.382190e-02 -1.374502e-01 1.746147e-01 -1.343814e-01 -2.384715e-01 -3.493635e-01 4.438264e-01 < Electronic dipole moment: 47 8.938770e-02 4.984321e-02 1.608549e-02 1.036014e-01 2.272009e-01 1.266888e-01 4.088525e-02 2.633285e-01 < Electronic dipole moment: 48 -4.464402e-02 -8.802940e-02 6.107565e-02 1.160711e-01 -1.134738e-01 -2.237485e-01 1.552388e-01 2.950234e-01 < Electronic dipole moment: 49 -2.157992e-02 -1.196585e-02 -8.967530e-03 2.625435e-02 -5.485070e-02 -3.041416e-02 -2.279319e-02 6.673192e-02 > Electronic dipole moment: 0 7.783007e-03 -2.143202e-02 6.951854e-04 2.281205e-02 1.978243e-02 -5.447476e-02 1.766985e-03 5.798247e-02 > Electronic dipole moment: 1 9.808629e-03 -2.173651e-02 -7.673137e-03 2.505119e-02 2.493105e-02 -5.524871e-02 -1.950317e-02 6.367378e-02 > Electronic dipole moment: 2 -5.278801e-03 -7.301285e-02 6.744792e-02 9.953876e-02 -1.341738e-02 -1.855802e-01 1.714356e-01 2.530023e-01 > Electronic dipole moment: 3 -2.582638e-02 -4.938352e-02 4.036745e-02 6.881326e-02 -6.564411e-02 -1.255204e-01 1.026038e-01 1.749059e-01 > Electronic dipole moment: 4 1.204986e-01 5.172754e-02 3.182629e-03 1.311708e-01 3.062771e-01 1.314783e-01 8.089436e-03 3.334031e-01 > Electronic dipole moment: 5 1.094990e-02 -1.691466e-02 -1.554658e-02 2.544999e-02 2.783186e-02 -4.299278e-02 -3.951547e-02 6.468744e-02 > Electronic dipole moment: 6 8.723191e-02 -5.487033e-03 1.346837e-02 8.843591e-02 2.217214e-01 -1.394665e-02 3.423318e-02 2.247817e-01 > Electronic dipole moment: 7 1.831575e-02 -1.953644e-02 1.003157e-03 2.679824e-02 4.655400e-02 -4.965670e-02 2.549772e-03 6.811434e-02 > Electronic dipole moment: 8 5.320196e-04 -3.109744e-02 2.387086e-02 3.920653e-02 1.352259e-03 -7.904183e-02 6.067369e-02 9.965308e-02 > Electronic dipole moment: 9 -1.441304e-02 -5.875164e-02 4.745656e-02 7.688704e-02 -3.663430e-02 -1.493318e-01 1.206226e-01 1.954274e-01 > Electronic dipole moment: 10 3.582918e-02 1.737035e-02 -9.093288e-03 4.084296e-02 9.106871e-02 4.415104e-02 -2.311284e-02 1.038125e-01 > Electronic dipole moment: 11 -1.168964e-02 -4.266608e-02 1.472903e-02 4.662603e-02 -2.971211e-02 -1.084464e-01 3.743748e-02 1.185116e-01 > Electronic dipole moment: 12 2.939169e-02 -1.670483e-02 -1.249063e-02 3.604080e-02 7.470625e-02 -4.245946e-02 -3.174803e-02 9.160659e-02 > Electronic dipole moment: 13 1.465708e-02 -2.297058e-02 1.202294e-02 2.978302e-02 3.725460e-02 -5.838540e-02 3.055926e-02 7.570091e-02 > Electronic dipole moment: 14 1.017885e-01 5.565682e-02 -2.255317e-02 1.181830e-01 2.587206e-01 1.414656e-01 -5.732446e-02 3.003913e-01 > Electronic dipole moment: 15 3.642436e-02 -1.789888e-03 -2.972447e-04 3.646953e-02 9.258152e-02 -4.549441e-03 -7.555209e-04 9.269631e-02 > Electronic dipole moment: 16 -3.933361e-02 -4.779248e-02 7.166589e-03 6.231063e-02 -9.997609e-02 -1.214764e-01 1.821566e-02 1.583778e-01 > Electronic dipole moment: 17 1.241562e-03 -4.290092e-02 1.454500e-02 4.531652e-02 3.155736e-03 -1.090433e-01 3.696971e-02 1.151831e-01 > Electronic dipole moment: 18 -2.120818e-02 -6.827278e-02 -1.161475e-01 1.363862e-01 -5.390582e-02 -1.735321e-01 -2.952174e-01 3.466592e-01 > Electronic dipole moment: 19 1.029047e-01 6.724055e-02 1.630507e-02 1.240021e-01 2.615576e-01 1.709085e-01 4.144336e-02 3.151819e-01 > Electronic dipole moment: 20 -2.972914e-03 -5.359228e-02 4.439258e-02 6.965395e-02 -7.556395e-03 -1.362180e-01 1.128347e-01 1.770427e-01 > Electronic dipole moment: 21 3.691839e-02 2.935680e-02 -4.003740e-03 4.733729e-02 9.383720e-02 7.461755e-02 -1.017649e-02 1.203194e-01 > Electronic dipole moment: 22 -7.757226e-02 -7.915690e-02 4.970793e-02 1.214667e-01 -1.971691e-01 -2.011968e-01 1.263450e-01 3.087375e-01 > Electronic dipole moment: 23 8.105007e-04 -4.059747e-02 3.513557e-02 5.369655e-02 2.060088e-03 -1.031885e-01 8.930572e-02 1.364830e-01 > Electronic dipole moment: 24 -1.073584e-01 -5.696328e-02 -3.206290e-02 1.256928e-01 -2.728779e-01 -1.447862e-01 -8.149579e-02 3.194792e-01 > Electronic dipole moment: 25 -3.203735e-02 -3.473217e-02 -8.998020e-03 4.810072e-02 -8.143084e-02 -8.828038e-02 -2.287069e-02 1.222599e-01 > Electronic dipole moment: 26 -4.414533e-02 -2.995033e-02 -3.134917e-02 6.187571e-02 -1.122063e-01 -7.612617e-02 -7.968166e-02 1.572724e-01 > Electronic dipole moment: 27 2.054997e-02 -1.437818e-02 -8.134245e-03 2.636663e-02 5.223282e-02 -3.654569e-02 -2.067519e-02 6.701730e-02 > Electronic dipole moment: 28 -6.767972e-02 -7.056442e-02 -1.060519e-01 1.442459e-01 -1.720247e-01 -1.793569e-01 -2.695571e-01 3.666366e-01 > Electronic dipole moment: 29 3.739470e-02 2.382895e-02 -2.203340e-02 4.951417e-02 9.504787e-02 6.056716e-02 -5.600333e-02 1.258525e-01 > Electronic dipole moment: 30 1.640112e-02 -1.129767e-02 -6.485770e-02 6.784655e-02 4.168749e-02 -2.871581e-02 -1.648519e-01 1.724488e-01 > Electronic dipole moment: 31 -5.541507e-02 -6.490302e-02 6.548372e-02 1.075702e-01 -1.408511e-01 -1.649670e-01 1.664430e-01 2.734162e-01 > Electronic dipole moment: 32 7.651472e-02 5.092045e-02 1.211684e-02 9.270498e-02 1.944811e-01 1.294269e-01 3.079795e-02 2.356326e-01 > Electronic dipole moment: 33 -1.418731e-03 -2.791419e-02 4.397732e-02 5.210777e-02 -3.606055e-03 -7.095081e-02 1.117792e-01 1.324448e-01 > Electronic dipole moment: 34 -6.993308e-02 -2.625384e-02 9.788048e-03 7.533728e-02 -1.777522e-01 -6.673062e-02 2.487874e-02 1.914883e-01 > Electronic dipole moment: 35 2.766099e-02 3.068960e-02 6.963008e-04 4.132150e-02 7.030724e-02 7.800519e-02 1.769821e-03 1.050288e-01 > Electronic dipole moment: 36 -3.817138e-02 -4.692391e-02 -3.008749e-02 6.755860e-02 -9.702198e-02 -1.192687e-01 -7.647480e-02 1.717169e-01 > Electronic dipole moment: 37 3.462722e-02 -4.728529e-02 -4.539804e-03 5.878395e-02 8.801362e-02 -1.201872e-01 -1.153903e-02 1.494139e-01 > Electronic dipole moment: 38 3.217865e-02 -5.481769e-02 2.733990e-02 6.919476e-02 8.178998e-02 -1.393327e-01 6.949111e-02 1.758756e-01 > Electronic dipole moment: 39 5.576587e-03 -7.232217e-02 -1.287181e-01 1.477496e-01 1.417427e-02 -1.838247e-01 -3.271689e-01 3.755421e-01 > Electronic dipole moment: 40 7.336504e-02 3.186020e-04 5.095529e-02 8.932509e-02 1.864754e-01 8.098057e-04 1.295155e-01 2.270418e-01 > Electronic dipole moment: 41 6.062305e-02 -1.953356e-02 5.793262e-02 8.609821e-02 1.540884e-01 -4.964938e-02 1.472501e-01 2.188399e-01 > Electronic dipole moment: 42 4.658764e-02 1.473412e-02 -1.117361e-03 4.887485e-02 1.184140e-01 3.745040e-02 -2.840050e-03 1.242275e-01 > Electronic dipole moment: 43 -3.477030e-02 -8.038954e-02 2.931421e-02 9.236220e-02 -8.837729e-02 -2.043299e-01 7.450932e-02 2.347613e-01 > Electronic dipole moment: 44 -9.488767e-02 -6.491105e-02 -3.872107e-02 1.213113e-01 -2.411804e-01 -1.649875e-01 -9.841917e-02 3.083427e-01 > Electronic dipole moment: 45 -1.949983e-02 -6.399740e-02 -1.433447e-02 6.842067e-02 -4.956364e-02 -1.626652e-01 -3.643459e-02 1.739080e-01 > Electronic dipole moment: 46 -5.258503e-02 -9.279639e-02 -1.370817e-01 1.736887e-01 -1.336578e-01 -2.358649e-01 -3.484271e-01 4.414727e-01 > Electronic dipole moment: 47 8.942799e-02 5.073218e-02 1.566789e-02 1.040029e-01 2.273033e-01 1.289484e-01 3.982381e-02 2.643490e-01 > Electronic dipole moment: 48 -4.541825e-02 -8.797985e-02 6.166007e-02 1.166415e-01 -1.154417e-01 -2.236225e-01 1.567243e-01 2.964731e-01 > Electronic dipole moment: 49 -2.164150e-02 -1.152645e-02 -8.843163e-03 2.606560e-02 -5.500723e-02 -2.929732e-02 -2.247708e-02 6.625215e-02 < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153256e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799536e+00 < Transition dipole moment: 0 -> 2 7.602240e-02 1.175187e-01 1.423270e+00 1.430135e+00 1.932297e-01 2.987027e-01 3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377581e+00 < Transition dipole moment: 0 -> 4 9.440265e-02 2.239611e-01 1.521974e-01 2.867656e-01 2.399477e-01 5.692525e-01 3.868474e-01 7.288856e-01 < Transition dipole moment: 0 -> 5 8.381559e-04 6.532430e-02 -8.311155e-02 1.057142e-01 2.130380e-03 1.660378e-01 -2.112485e-01 2.686988e-01 < Transition dipole moment: 0 -> 6 4.855122e-02 1.551616e-02 -9.561939e-01 9.575515e-01 1.234049e-01 3.943815e-02 -2.430403e+00 2.433854e+00 < Transition dipole moment: 0 -> 7 2.322756e-01 -3.683264e-01 -6.173221e-01 7.554488e-01 5.903858e-01 -9.361925e-01 -1.569077e+00 1.920160e+00 < Transition dipole moment: 0 -> 8 9.259035e-01 -1.053718e+00 1.456943e-01 1.410265e+00 2.353413e+00 -2.678285e+00 3.703181e-01 3.584536e+00 < Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 < Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 < Transition dipole moment: 0 -> 11 -5.513921e-02 4.928958e-01 -4.940730e-02 4.984253e-01 -1.401499e-01 1.252817e+00 -1.255809e-01 1.266871e+00 < Transition dipole moment: 0 -> 12 1.561487e-02 -1.254596e-01 -1.760370e-02 1.276473e-01 3.968904e-02 -3.188865e-01 -4.474414e-02 3.244470e-01 < Transition dipole moment: 0 -> 13 -2.126705e-02 4.825681e-02 2.426553e-01 2.483196e-01 -5.405546e-02 1.226566e-01 6.167684e-01 6.311655e-01 < Transition dipole moment: 0 -> 14 4.060984e-03 3.012895e-02 -9.722653e-03 3.191826e-02 1.032199e-02 7.658016e-02 -2.471252e-02 8.112813e-02 < Transition dipole moment: 0 -> 15 -3.359887e-03 9.147330e-03 1.701081e-02 1.960434e-02 -8.539982e-03 2.325020e-02 4.323718e-02 4.982928e-02 < Transition dipole moment: 0 -> 16 -2.234932e-02 -1.482090e-02 -3.104772e-01 3.116331e-01 -5.680632e-02 -3.767097e-02 -7.891544e-01 7.920926e-01 < Transition dipole moment: 0 -> 17 -6.818628e-02 -3.487881e-01 3.087668e-02 3.567295e-01 -1.733123e-01 -8.865312e-01 7.848070e-02 9.067160e-01 < Transition dipole moment: 0 -> 18 -9.342840e-03 -4.924344e-02 -1.463544e-02 5.221495e-02 -2.374714e-02 -1.251644e-01 -3.719959e-02 1.327172e-01 < Transition dipole moment: 0 -> 19 2.292922e-03 5.785470e-03 -7.778824e-03 9.961890e-03 5.828028e-03 1.470520e-02 -1.977180e-02 2.532060e-02 < Transition dipole moment: 0 -> 20 1.046725e-01 -8.610725e-02 -2.218837e-02 1.373431e-01 2.660511e-01 -2.188629e-01 -5.639721e-02 3.490913e-01 < Transition dipole moment: 0 -> 21 4.037819e-03 4.589198e-03 3.282178e-04 6.121474e-03 1.026311e-02 1.166458e-02 8.342467e-04 1.555924e-02 < Transition dipole moment: 0 -> 22 -6.754852e-03 -1.087044e-03 -5.918105e-03 9.046195e-03 -1.716912e-02 -2.762990e-03 -1.504232e-02 2.299314e-02 < Transition dipole moment: 0 -> 23 -1.145055e-02 8.333460e-04 -1.294986e-03 1.155363e-02 -2.910439e-02 2.118155e-03 -3.291528e-03 2.936641e-02 < Transition dipole moment: 0 -> 24 -2.563478e-03 -3.848771e-04 1.178934e-02 1.207096e-02 -6.515712e-03 -9.782602e-04 2.996552e-02 3.068133e-02 < Transition dipole moment: 0 -> 25 -1.896886e-03 1.860548e-02 -2.411122e-02 3.051414e-02 -4.821404e-03 4.729041e-02 -6.128461e-02 7.755922e-02 < Transition dipole moment: 0 -> 26 -2.007330e-03 -4.185941e-04 1.209026e-02 1.226291e-02 -5.102124e-03 -1.063960e-03 3.073039e-02 3.116922e-02 < Transition dipole moment: 0 -> 27 2.832640e-03 1.867248e-02 -6.914629e-03 2.011212e-02 7.199855e-03 4.746071e-02 -1.757524e-02 5.111992e-02 < Transition dipole moment: 0 -> 28 2.006594e-01 -3.609379e-01 -9.233621e-02 4.231623e-01 5.100254e-01 -9.174127e-01 -2.346953e-01 1.075571e+00 < Transition dipole moment: 0 -> 29 2.018444e-02 -3.100199e-02 2.139262e-01 2.171013e-01 5.130373e-02 -7.879922e-02 5.437463e-01 5.518165e-01 < Transition dipole moment: 0 -> 30 -1.127176e-02 8.478345e-03 -7.084530e-01 7.085934e-01 -2.864996e-02 2.154981e-02 -1.800708e+00 1.801065e+00 < Transition dipole moment: 0 -> 31 -1.533196e-02 6.273929e-03 4.679623e-02 4.964190e-02 -3.896996e-02 1.594674e-02 1.189442e-01 1.261771e-01 < Transition dipole moment: 0 -> 32 -1.151030e-01 -3.527774e-01 -2.333036e-02 3.718130e-01 -2.925627e-01 -8.966709e-01 -5.929987e-02 9.450546e-01 < Transition dipole moment: 0 -> 33 -2.607870e-02 -6.920266e-02 4.280656e-02 8.544886e-02 -6.628545e-02 -1.758957e-01 1.088034e-01 2.171894e-01 < Transition dipole moment: 0 -> 34 7.489474e-04 -5.931809e-02 5.238569e-01 5.272051e-01 1.903635e-03 -1.507716e-01 1.331512e+00 1.340022e+00 < Transition dipole moment: 0 -> 35 3.873839e-02 7.291457e-01 2.215201e-02 7.305100e-01 9.846318e-02 1.853304e+00 5.630479e-02 1.856772e+00 < Transition dipole moment: 0 -> 36 6.142092e-03 -9.265908e-04 -1.932325e-03 6.505209e-03 1.561164e-02 -2.355159e-03 -4.911480e-03 1.653460e-02 < Transition dipole moment: 0 -> 37 8.256057e-03 1.547467e-03 -5.945178e-04 8.420842e-03 2.098481e-02 3.933268e-03 -1.511114e-03 2.140365e-02 < Transition dipole moment: 0 -> 38 -1.189502e-02 6.240827e-03 3.435000e-03 1.386501e-02 -3.023412e-02 1.586260e-02 8.730901e-03 3.524135e-02 < Transition dipole moment: 0 -> 39 -2.021949e-02 5.527217e-03 9.932560e-02 1.015133e-01 -5.139283e-02 1.404879e-02 2.524605e-01 2.580212e-01 < Transition dipole moment: 0 -> 40 -8.111640e-02 8.219098e-02 -5.059860e-03 1.155891e-01 -2.061774e-01 2.089087e-01 -1.286088e-02 2.937981e-01 < Transition dipole moment: 0 -> 41 -1.672453e-02 -2.714866e-02 -4.774663e-03 3.224216e-02 -4.250952e-02 -6.900503e-02 -1.213599e-02 8.195142e-02 < Transition dipole moment: 0 -> 42 8.337932e-01 -1.078831e-02 -7.278959e-04 8.338633e-01 2.119291e+00 -2.742116e-02 -1.850127e-03 2.119469e+00 < Transition dipole moment: 0 -> 43 7.419136e-01 -4.772481e-03 2.923170e-03 7.419347e-01 1.885757e+00 -1.213044e-02 7.429959e-03 1.885810e+00 < Transition dipole moment: 0 -> 44 -2.530855e-02 1.083451e-03 4.685741e-02 5.326643e-02 -6.432792e-02 2.753857e-03 1.190997e-01 1.353898e-01 < Transition dipole moment: 0 -> 45 -9.245010e-02 5.444181e-02 -4.147815e-03 1.073692e-01 -2.349848e-01 1.383773e-01 -1.054270e-02 2.729052e-01 < Transition dipole moment: 0 -> 46 9.861139e-03 -8.298185e-04 -2.575424e-03 1.022563e-02 2.506452e-02 -2.109189e-03 -6.546076e-03 2.599096e-02 < Transition dipole moment: 0 -> 47 4.835217e-02 5.930283e-04 -9.459628e-04 4.836505e-02 1.228990e-01 1.507328e-03 -2.404398e-03 1.229317e-01 < Transition dipole moment: 0 -> 48 7.956080e-01 -1.839239e-03 2.799151e-03 7.956150e-01 2.022234e+00 -4.674881e-03 7.114734e-03 2.022252e+00 < Transition dipole moment: 0 -> 49 -5.618849e-03 6.725825e-03 2.274381e-03 9.054336e-03 -1.428169e-02 1.709535e-02 5.780901e-03 2.301383e-02 > Transition dipole moment: 0 -> 1 -6.417921e-01 -2.918296e-01 -6.148531e-02 7.077020e-01 -1.631273e+00 -7.417571e-01 -1.562801e-01 1.798799e+00 > Transition dipole moment: 0 -> 2 7.572432e-02 1.175826e-01 1.422984e+00 1.429841e+00 1.924721e-01 2.988651e-01 3.616866e+00 3.634293e+00 > Transition dipole moment: 0 -> 3 3.077032e-01 1.281652e+00 -1.728079e-01 1.329351e+00 7.821038e-01 3.257634e+00 -4.392341e-01 3.378875e+00 > Transition dipole moment: 0 -> 4 9.305556e-02 2.192951e-01 1.508269e-01 2.819546e-01 2.365237e-01 5.573926e-01 3.833638e-01 7.166574e-01 > Transition dipole moment: 0 -> 5 2.291679e-04 6.479802e-02 -7.977941e-02 1.027793e-01 5.824869e-04 1.647002e-01 -2.027791e-01 2.612390e-01 > Transition dipole moment: 0 -> 6 4.831001e-02 1.564290e-02 -9.577791e-01 9.591243e-01 1.227918e-01 3.976030e-02 -2.434432e+00 2.437851e+00 > Transition dipole moment: 0 -> 7 2.337666e-01 -3.693739e-01 -6.164584e-01 7.557148e-01 5.941756e-01 -9.388549e-01 -1.566881e+00 1.920836e+00 > Transition dipole moment: 0 -> 8 9.298031e-01 -1.053170e+00 1.467197e-01 1.412525e+00 2.363324e+00 -2.676892e+00 3.729243e-01 3.590282e+00 > Transition dipole moment: 0 -> 9 1.444105e+00 3.114685e-01 -4.534058e-02 1.478008e+00 3.670549e+00 7.916742e-01 -1.152443e-01 3.756722e+00 > Transition dipole moment: 0 -> 10 4.353593e-04 -6.811360e-02 3.273234e-03 6.819359e-02 1.106573e-03 -1.731275e-01 8.319733e-03 1.733309e-01 > Transition dipole moment: 0 -> 11 -5.501175e-02 4.932637e-01 -4.901896e-02 4.987366e-01 -1.398259e-01 1.253752e+00 -1.245938e-01 1.267662e+00 > Transition dipole moment: 0 -> 12 1.544123e-02 -1.241917e-01 -1.758086e-02 1.263768e-01 3.924769e-02 -3.156639e-01 -4.468609e-02 3.212178e-01 > Transition dipole moment: 0 -> 13 -2.112724e-02 4.829073e-02 2.427068e-01 2.483645e-01 -5.370009e-02 1.227428e-01 6.168992e-01 6.312797e-01 > Transition dipole moment: 0 -> 14 4.018635e-03 2.999191e-02 -9.596890e-03 3.174531e-02 1.021435e-02 7.623186e-02 -2.439287e-02 8.068854e-02 > Transition dipole moment: 0 -> 15 -3.332913e-03 9.144964e-03 1.687694e-02 1.948255e-02 -8.471421e-03 2.324418e-02 4.289692e-02 4.951972e-02 > Transition dipole moment: 0 -> 16 -2.207713e-02 -1.467529e-02 -3.103171e-01 3.114473e-01 -5.611448e-02 -3.730088e-02 -7.887474e-01 7.916203e-01 > Transition dipole moment: 0 -> 17 -6.829127e-02 -3.487916e-01 3.060205e-02 3.567293e-01 -1.735791e-01 -8.865401e-01 7.778266e-02 9.067156e-01 > Transition dipole moment: 0 -> 18 -9.231348e-03 -4.870029e-02 -1.466894e-02 5.169249e-02 -2.346375e-02 -1.237838e-01 -3.728472e-02 1.313892e-01 > Transition dipole moment: 0 -> 19 2.295865e-03 5.780910e-03 -7.688287e-03 9.889371e-03 5.835507e-03 1.469361e-02 -1.954168e-02 2.513628e-02 > Transition dipole moment: 0 -> 20 1.046642e-01 -8.616695e-02 -2.202430e-02 1.373478e-01 2.660300e-01 -2.190146e-01 -5.598021e-02 3.491033e-01 > Transition dipole moment: 0 -> 21 4.045660e-03 4.553796e-03 3.112615e-04 6.099287e-03 1.028304e-02 1.157460e-02 7.911480e-04 1.550285e-02 > Transition dipole moment: 0 -> 22 -6.689017e-03 -1.071060e-03 -5.852728e-03 8.952348e-03 -1.700179e-02 -2.722363e-03 -1.487615e-02 2.275460e-02 > Transition dipole moment: 0 -> 23 -1.129550e-02 8.404784e-04 -1.268073e-03 1.139749e-02 -2.871030e-02 2.136283e-03 -3.223120e-03 2.896952e-02 > Transition dipole moment: 0 -> 24 -2.561231e-03 -3.186925e-04 1.166505e-02 1.194717e-02 -6.510001e-03 -8.100358e-04 2.964959e-02 3.036667e-02 > Transition dipole moment: 0 -> 25 -1.866398e-03 1.840783e-02 -2.397838e-02 3.028687e-02 -4.743911e-03 4.678805e-02 -6.094698e-02 7.698156e-02 > Transition dipole moment: 0 -> 26 -1.989801e-03 -4.536788e-04 1.210289e-02 1.227375e-02 -5.057571e-03 -1.153137e-03 3.076248e-02 3.119678e-02 > Transition dipole moment: 0 -> 27 2.816263e-03 1.867791e-02 -6.902974e-03 2.011086e-02 7.158229e-03 4.747452e-02 -1.754561e-02 5.111672e-02 > Transition dipole moment: 0 -> 28 2.006958e-01 -3.607974e-01 -9.232124e-02 4.230564e-01 5.101179e-01 -9.170556e-01 -2.346572e-01 1.075302e+00 > Transition dipole moment: 0 -> 29 2.007778e-02 -3.095137e-02 2.129022e-01 2.160751e-01 5.103263e-02 -7.867055e-02 5.411434e-01 5.492081e-01 > Transition dipole moment: 0 -> 30 -1.136350e-02 8.689538e-03 -7.084698e-01 7.086142e-01 -2.888313e-02 2.208661e-02 -1.800751e+00 1.801118e+00 > Transition dipole moment: 0 -> 31 -1.581091e-02 4.132414e-03 4.693946e-02 4.970287e-02 -4.018734e-02 1.050355e-02 1.193082e-01 1.263321e-01 > Transition dipole moment: 0 -> 32 -1.150111e-01 -3.528672e-01 -2.368615e-02 3.718923e-01 -2.923290e-01 -8.968992e-01 -6.020419e-02 9.452561e-01 > Transition dipole moment: 0 -> 33 -2.595050e-02 -6.928703e-02 4.216342e-02 8.515795e-02 -6.595961e-02 -1.761101e-01 1.071687e-01 2.164499e-01 > Transition dipole moment: 0 -> 34 7.330541e-04 -5.874402e-02 5.241271e-01 5.274093e-01 1.863238e-03 -1.493124e-01 1.332198e+00 1.340541e+00 > Transition dipole moment: 0 -> 35 3.871000e-02 7.290384e-01 2.173557e-02 7.303888e-01 9.839103e-02 1.853031e+00 5.524631e-02 1.856464e+00 > Transition dipole moment: 0 -> 36 6.077400e-03 -9.227073e-04 -1.939328e-03 6.445710e-03 1.544721e-02 -2.345289e-03 -4.929281e-03 1.638336e-02 > Transition dipole moment: 0 -> 37 8.214997e-03 1.541632e-03 -5.860827e-04 8.378920e-03 2.088044e-02 3.918439e-03 -1.489674e-03 2.129709e-02 > Transition dipole moment: 0 -> 38 -1.176417e-02 6.170461e-03 3.394571e-03 1.371107e-02 -2.990155e-02 1.568375e-02 8.628142e-03 3.485007e-02 > Transition dipole moment: 0 -> 39 -2.022223e-02 5.523417e-03 9.932151e-02 1.015096e-01 -5.139980e-02 1.403913e-02 2.524501e-01 2.580118e-01 > Transition dipole moment: 0 -> 40 -8.093740e-02 8.225051e-02 -5.033665e-03 1.155047e-01 -2.057224e-01 2.090600e-01 -1.279430e-02 2.935838e-01 > Transition dipole moment: 0 -> 41 -1.665140e-02 -2.698040e-02 -4.710304e-03 3.205305e-02 -4.232364e-02 -6.857736e-02 -1.197240e-02 8.147075e-02 > Transition dipole moment: 0 -> 42 8.339298e-01 -1.079650e-02 -7.293197e-04 8.340000e-01 2.119639e+00 -2.744198e-02 -1.853746e-03 2.119817e+00 > Transition dipole moment: 0 -> 43 7.420177e-01 -4.750821e-03 2.891484e-03 7.420385e-01 1.886021e+00 -1.207538e-02 7.349420e-03 1.886074e+00 > Transition dipole moment: 0 -> 44 -2.526052e-02 1.110718e-03 4.685668e-02 5.324355e-02 -6.420586e-02 2.823163e-03 1.190978e-01 1.353316e-01 > Transition dipole moment: 0 -> 45 -9.241064e-02 5.446253e-02 -4.143337e-03 1.073455e-01 -2.348845e-01 1.384300e-01 -1.053131e-02 2.728452e-01 > Transition dipole moment: 0 -> 46 9.702417e-03 -8.199332e-04 -2.535925e-03 1.006181e-02 2.466109e-02 -2.084063e-03 -6.445680e-03 2.557459e-02 > Transition dipole moment: 0 -> 47 4.871948e-02 5.856811e-04 -9.323693e-04 4.873192e-02 1.238326e-01 1.488653e-03 -2.369847e-03 1.238642e-01 > Transition dipole moment: 0 -> 48 7.956151e-01 -1.836895e-03 2.775031e-03 7.956220e-01 2.022252e+00 -4.668923e-03 7.053426e-03 2.022270e+00 > Transition dipole moment: 0 -> 49 -5.507925e-03 6.654751e-03 2.239238e-03 8.923964e-03 -1.399975e-02 1.691469e-02 5.691576e-03 2.268246e-02 < Core kinetic: 1.472130e-04 4.005901e-03 < Core repulsion: 2.192973e+01 5.967431e+02 > Core kinetic: 1.871683e-04 5.093150e-03 > Core repulsion: 2.192958e+01 5.967391e+02 < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183561e-07 8.662979e-06 > (inc. core rep.): -1.216956e+01 -3.311532e+02 > Total: -1.216937e+01 -3.311481e+02 > Error: 1.280494e-01 3.484429e+00 < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.814071e-06 1.021403e-04 1.997994e-02 -9.599651e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817448e-06 1.860233e+00 -1.040473e+00 -3.078461e-06 > Atom coordinates: 0 C 8.509273e-05 3.776072e-02 -1.191061e-05 4.502913e-05 1.998211e-02 -6.302824e-06 > Atom coordinates: 1 C 2.822735e+00 -2.831774e-02 3.771910e-03 1.493727e+00 -1.498510e-02 1.996009e-03 > Atom coordinates: 2 H -6.622367e-01 1.968172e+00 1.907313e-03 -3.504405e-01 1.041512e+00 1.009307e-03 > Atom coordinates: 3 H -6.957820e-01 -9.837707e-01 -1.738711e+00 -3.681920e-01 -5.205890e-01 -9.200865e-01 > Atom coordinates: 4 H -6.993985e-01 -9.844449e-01 1.704141e+00 -3.701057e-01 -5.209458e-01 9.017927e-01 > Atom coordinates: 5 H 3.500021e+00 9.828153e-01 -1.702526e+00 1.852131e+00 5.200834e-01 -9.009377e-01 > Atom coordinates: 6 H 3.459153e+00 9.904869e-01 1.720112e+00 1.830505e+00 5.241431e-01 9.102440e-01 > Atom coordinates: 7 H 3.515333e+00 -1.966199e+00 1.626792e-06 1.860234e+00 -1.040468e+00 8.608610e-07 < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965611e-04 7.459748e-01 2.121215e-03 5.273574e-04 < Atom momenta: 0 C 9.805841e-03 -1.923708e-03 -9.220693e-05 8.170588e-01 -1.602904e-01 -7.683022e-03 < Atom momenta: 1 C -1.032288e-02 9.149906e-04 -2.342938e-05 -8.601400e-01 7.624039e-02 -1.952223e-03 < Atom momenta: 2 H -2.148217e-03 3.522603e-03 -1.030321e-04 -1.789974e-01 2.935163e-01 -8.585018e-03 < Atom momenta: 3 H -1.504316e-03 -8.811454e-04 -1.221245e-03 -1.253452e-01 -7.342029e-02 -1.017587e-01 < Atom momenta: 4 H -1.756075e-03 -1.168590e-03 1.446407e-03 -1.463226e-01 -9.737126e-02 1.205199e-01 < Atom momenta: 5 H 1.992226e-03 1.242056e-03 -2.049612e-03 1.659996e-01 1.034927e-01 -1.707813e-01 < Atom momenta: 6 H 2.059800e-03 1.289548e-03 2.067906e-03 1.716302e-01 1.074499e-01 1.723055e-01 < Atom momenta: 7 H 1.873616e-03 -2.995753e-03 -2.478609e-05 1.561166e-01 -2.496172e-01 -2.065268e-03 > Atom momenta: 0 C 7.066770e-03 -1.819348e-03 -3.488114e-04 5.888293e-01 -1.515948e-01 -2.906425e-02 > Atom momenta: 1 C -8.659099e-03 1.227933e-03 -2.028280e-04 -7.215080e-01 1.023159e-01 -1.690037e-02 > Atom momenta: 2 H -4.469839e-03 3.417271e-03 -1.372668e-05 -3.724435e-01 2.847396e-01 -1.143757e-03 > Atom momenta: 3 H -1.122958e-03 -7.988942e-04 -9.589303e-04 -9.356899e-02 -6.656681e-02 -7.990161e-02 > Atom momenta: 4 H -1.303829e-03 -1.170928e-03 1.499273e-03 -1.086398e-01 -9.756604e-02 1.249250e-01 > Atom momenta: 5 H 1.926645e-03 9.013502e-04 -1.981244e-03 1.605352e-01 7.510382e-02 -1.650845e-01 > Atom momenta: 6 H 4.682268e-03 1.219569e-03 2.014913e-03 3.901438e-01 1.016190e-01 1.678900e-01 > Atom momenta: 7 H 1.880041e-03 -2.976953e-03 -8.646342e-06 1.566520e-01 -2.480507e-01 -7.204451e-04 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_directCIS_singlet_force.in > temp.dat command: diff c2h6_am1_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Total dipole moment: 37 7.230934e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 > Total dipole moment: 37 7.230935e-03 -5.931059e-02 -1.894117e-02 6.268014e-02 1.837921e-02 -1.507525e-01 -4.814367e-02 1.593171e-01 < Transition dipole moment: 0 -> 10 1.682476e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276429e-04 -1.750228e-01 8.851987e-03 1.752470e-01 > Transition dipole moment: 0 -> 10 1.682477e-04 -6.885925e-02 3.482639e-03 6.894747e-02 4.276430e-04 -1.750228e-01 8.851987e-03 1.752470e-01 < Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163971e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 > Transition dipole moment: 0 -> 21 4.088706e-03 4.601403e-03 3.226534e-04 6.163970e-03 1.039246e-02 1.169560e-02 8.201032e-04 1.566725e-02 < Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.885999e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877227e-05 1.698826e-01 > Total dipole moment: 11 -3.904680e-02 -5.424504e-02 -3.886000e-05 6.683695e-02 -9.924708e-02 -1.378772e-01 -9.877228e-05 1.698826e-01 < Total dipole moment: 15 9.145896e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 > Total dipole moment: 15 9.145895e-03 -1.349435e-02 -1.420982e-02 2.162554e-02 2.324655e-02 -3.429923e-02 -3.611777e-02 5.496665e-02 < Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555670e-04 -1.749357e-01 8.833845e-03 1.751592e-01 > Transition dipole moment: 0 -> 10 1.792338e-04 -6.882499e-02 3.475501e-03 6.891292e-02 4.555669e-04 -1.749357e-01 8.833845e-03 1.751592e-01 < Error: 2.983714e-07 8.119164e-06 > Error: 2.983667e-07 8.119036e-06 < Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541452e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 > Total dipole moment: 11 -3.900869e-02 -5.422243e-02 -2.541453e-05 6.679634e-02 -9.915021e-02 -1.378197e-01 -6.459729e-05 1.697794e-01 < Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 > Electronic dipole moment: 2 -4.625435e-03 -7.342399e-02 6.681687e-02 9.938295e-02 -1.175668e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Error: 2.946238e-07 8.017187e-06 > Error: 2.946195e-07 8.017069e-06 < Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204092e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060497e-06 1.696044e-01 > Total dipole moment: 11 -3.894514e-02 -5.418335e-02 -1.204087e-06 6.672750e-02 -9.898869e-02 -1.377204e-01 -3.060485e-06 1.696044e-01 < Electronic dipole moment: 8 7.464424e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 > Electronic dipole moment: 8 7.464425e-04 -3.185396e-02 2.409892e-02 3.994984e-02 1.897268e-03 -8.096470e-02 6.125335e-02 1.015424e-01 < Electronic dipole moment: 39 6.082889e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 > Electronic dipole moment: 39 6.082890e-03 -7.311324e-02 -1.289258e-01 1.483388e-01 1.546117e-02 -1.858354e-01 -3.276968e-01 3.770398e-01 < Error: 2.292038e-07 6.237002e-06 > Error: 2.292059e-07 6.237061e-06 < Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756199e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 > Total dipole moment: 8 -2.667899e-02 -4.279994e-02 9.756198e-03 5.136912e-02 -6.781123e-02 -1.087866e-01 2.479779e-02 1.305673e-01 < Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302223e-05 1.693580e-01 > Total dipole moment: 11 -3.885569e-02 -5.412821e-02 3.266345e-05 6.663054e-02 -9.876134e-02 -1.375802e-01 8.302224e-05 1.693580e-01 < Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991238e-05 4.912290e-02 -3.400776e-02 5.974610e-02 > Total dipole moment: 35 3.930855e-05 1.932643e-02 -1.337968e-02 2.350592e-02 9.991239e-05 4.912290e-02 -3.400776e-02 5.974610e-02 < Total dipole moment: 38 5.612139e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 > Total dipole moment: 38 5.612140e-03 -6.622264e-02 1.271950e-02 6.766624e-02 1.426464e-02 -1.683212e-01 3.232976e-02 1.719905e-01 < Electronic dipole moment: 8 9.563215e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 > Electronic dipole moment: 8 9.563216e-04 -3.156521e-02 2.388905e-02 3.959752e-02 2.430727e-03 -8.023078e-02 6.071992e-02 1.006469e-01 < Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436994e-03 1.314343e-01 2.268827e-01 > Electronic dipole moment: 40 7.274627e-02 -1.352217e-03 5.171022e-02 8.926250e-02 1.849026e-01 -3.436995e-03 1.314343e-01 2.268827e-01 < Error: 3.309167e-07 9.004774e-06 > Error: 3.309192e-07 9.004843e-06 < Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616670e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 > Total dipole moment: 11 -3.874041e-02 -5.405658e-02 7.616669e-05 6.650518e-02 -9.846833e-02 -1.373981e-01 1.935965e-04 1.690393e-01 < Total dipole moment: 15 9.192438e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 > Total dipole moment: 15 9.192437e-03 -1.339465e-02 -1.425085e-02 2.161028e-02 2.336485e-02 -3.404581e-02 -3.622205e-02 5.492787e-02 < Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164196e-04 9.370314e-02 > Electronic dipole moment: 15 3.679874e-02 -2.216547e-03 -1.244890e-04 3.686564e-02 9.353308e-02 -5.633901e-03 -3.164195e-04 9.370314e-02 < Transition dipole moment: 0 -> 9 1.446844e+00 3.087216e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 < Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756690e-04 -1.725773e-01 8.395424e-03 1.727836e-01 > Transition dipole moment: 0 -> 9 1.446844e+00 3.087217e-01 -4.530419e-02 1.480108e+00 3.677512e+00 7.846923e-01 -1.151518e-01 3.762060e+00 > Transition dipole moment: 0 -> 10 3.445146e-04 -6.789711e-02 3.303013e-03 6.797828e-02 8.756689e-04 -1.725773e-01 8.395424e-03 1.727836e-01 < Error: 3.183561e-07 8.662979e-06 > Error: 3.183522e-07 8.662875e-06 --------------------------------------------------- ---------- Test of AM1/CIS-singlet-force -------- ---------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.983706e-07 8.119141e-06 > Error: 2.983733e-07 8.119216e-06 < Error: 2.946161e-07 8.016975e-06 > Error: 2.946190e-07 8.017055e-06 < Error: 2.291961e-07 6.236794e-06 > Error: 2.291955e-07 6.236778e-06 < Error: 3.309081e-07 9.004540e-06 > Error: 3.309026e-07 9.004389e-06 < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 > Total Dipole moment(SCF): -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 > Total dipole moment: 0 -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Error: 3.183379e-07 8.662485e-06 > Error: 3.183369e-07 8.662456e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_am1_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.235274e+00 -3.361378e+01 < Energy of MO: 1 occ -8.656521e-01 -2.355578e+01 < Energy of MO: 2 occ -5.571086e-01 -1.515982e+01 < Energy of MO: 3 occ -5.516951e-01 -1.501251e+01 < Energy of MO: 4 occ -4.786097e-01 -1.302374e+01 < Energy of MO: 5 occ -4.379987e-01 -1.191865e+01 < Energy of MO: 6 occ -4.317765e-01 -1.174933e+01 < Energy of MO: 7 unocc 1.524682e-01 4.148904e+00 < Energy of MO: 8 unocc 1.566514e-01 4.262737e+00 < Energy of MO: 9 unocc 1.686441e-01 4.589075e+00 < Energy of MO: 10 unocc 1.840915e-01 5.009425e+00 < Energy of MO: 11 unocc 1.861133e-01 5.064440e+00 < Energy of MO: 12 unocc 1.890158e-01 5.143422e+00 < Energy of MO: 13 unocc 1.950754e-01 5.308314e+00 > Energy of MO: 0 occ -1.156147e+00 -3.146061e+01 > Energy of MO: 1 occ -8.189472e-01 -2.228487e+01 > Energy of MO: 2 occ -5.491933e-01 -1.494443e+01 > Energy of MO: 3 occ -5.044834e-01 -1.372780e+01 > Energy of MO: 4 occ -4.288532e-01 -1.166978e+01 > Energy of MO: 5 occ -4.234153e-01 -1.152181e+01 > Energy of MO: 6 occ -3.697600e-01 -1.006176e+01 > Energy of MO: 7 unocc 1.458324e-02 3.968334e-01 > Energy of MO: 8 unocc 1.220251e-01 3.320499e+00 > Energy of MO: 9 unocc 1.527050e-01 4.155348e+00 > Energy of MO: 10 unocc 1.721430e-01 4.684287e+00 > Energy of MO: 11 unocc 1.894060e-01 5.154041e+00 > Energy of MO: 12 unocc 2.057120e-01 5.597754e+00 > Energy of MO: 13 unocc 2.227124e-01 6.060362e+00 < Electronic energy(SCF): -1.246035e+01 -3.390661e+02 > Electronic energy(SCF): -1.208531e+01 -3.288607e+02 < Total Dipole moment(SCF): -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 > Total Dipole moment(SCF): 4.658765e-01 6.666631e-02 -1.316161e-01 4.886800e-01 1.184140e+00 1.694489e-01 -3.345348e-01 1.242101e+00 < Electronic Dipole moment(SCF): 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 > Electronic Dipole moment(SCF): 4.935634e-01 7.800190e-02 -1.174717e-01 5.133116e-01 1.254513e+00 1.982611e-01 -2.985833e-01 1.304708e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164362e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148242e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497866e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944802e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030497e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042951e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029984e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579942e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 3.432831e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -7.622052e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.000588e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.683946e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -3.564153e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.136389e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.225270e-01 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.115523e-01 < < Davidson iter=11 < Excitation energies: 1 2.909287e-01 7.916637e+00 7.073934e-01 (6 -> 7) < Excitation energies: 2 3.076112e-01 8.370594e+00 -6.073493e-01 (6 -> 11) < Excitation energies: 3 3.114698e-01 8.475593e+00 5.187798e-01 (5 -> 11) < Excitation energies: 4 3.126557e-01 8.507863e+00 6.431109e-01 (6 -> 12) > Excitation energies: 1 4.398896e-02 1.197010e+00 9.877153e-01 (6 -> 7) > Excitation energies: 2 1.575349e-01 4.286776e+00 9.138908e-01 (5 -> 7) > Excitation energies: 3 1.644290e-01 4.474377e+00 9.199651e-01 (4 -> 7) > Excitation energies: 4 2.243143e-01 6.103952e+00 -4.978028e-01 (3 -> 7) < Total dipole moment: 0 -1.973992e-02 -3.318982e-02 -1.358145e-02 4.093513e-02 -5.017387e-02 -8.436013e-02 -3.452062e-02 1.040467e-01 < Total dipole moment: 1 -1.777068e-02 -3.356651e-02 -2.195851e-02 4.387122e-02 -4.516858e-02 -8.531756e-02 -5.581298e-02 1.115095e-01 < Total dipole moment: 2 -3.230792e-02 -8.476867e-02 5.261104e-02 1.048687e-01 -8.211857e-02 -2.154605e-01 1.337239e-01 2.665498e-01 < Total dipole moment: 3 -5.273642e-02 -6.055725e-02 2.536222e-02 8.421136e-02 -1.340426e-01 -1.539212e-01 6.446435e-02 2.140440e-01 < Total dipole moment: 4 9.404667e-02 4.027527e-02 -1.056277e-02 1.028516e-01 2.390428e-01 1.023695e-01 -2.684789e-02 2.614227e-01 > Total dipole moment: 0 4.658765e-01 6.666631e-02 -1.316161e-01 4.886800e-01 1.184140e+00 1.694489e-01 -3.345348e-01 1.242101e+00 > Total dipole moment: 1 9.122660e-01 1.046077e-01 -3.101392e-01 9.692050e-01 2.318749e+00 2.658862e-01 -7.882954e-01 2.463474e+00 > Total dipole moment: 2 6.151256e-01 2.451664e-01 -3.187721e-01 7.349162e-01 1.563494e+00 6.231509e-01 -8.102381e-01 1.867971e+00 > Total dipole moment: 3 6.666331e-01 2.578674e-01 -1.890443e-01 7.393464e-01 1.694413e+00 6.554337e-01 -4.805028e-01 1.879231e+00 > Total dipole moment: 4 -1.639505e-01 2.141958e-02 -1.376151e-01 2.151197e-01 -4.167206e-01 5.444314e-02 -3.497828e-01 5.467798e-01 < Electronic dipole moment: 0 7.946997e-03 -2.185424e-02 5.629465e-04 2.326111e-02 2.019926e-02 -5.554795e-02 1.430867e-03 5.912387e-02 < Electronic dipole moment: 1 9.916231e-03 -2.223092e-02 -7.814110e-03 2.556572e-02 2.520455e-02 -5.650538e-02 -1.986149e-02 6.498158e-02 < Electronic dipole moment: 2 -4.621010e-03 -7.343309e-02 6.675544e-02 9.934818e-02 -1.174544e-02 -1.866483e-01 1.696754e-01 2.525179e-01 < Electronic dipole moment: 3 -2.504951e-02 -4.922167e-02 3.950662e-02 6.790452e-02 -6.366952e-02 -1.251090e-01 1.004158e-01 1.725961e-01 < Electronic dipole moment: 4 1.217336e-01 5.161085e-02 3.581632e-03 1.322708e-01 3.094160e-01 1.311817e-01 9.103602e-03 3.361990e-01 > Electronic dipole moment: 0 4.935634e-01 7.800190e-02 -1.174717e-01 5.133116e-01 1.254513e+00 1.982611e-01 -2.985833e-01 1.304708e+00 > Electronic dipole moment: 1 9.399529e-01 1.159432e-01 -2.959948e-01 9.922536e-01 2.389123e+00 2.946984e-01 -7.523439e-01 2.522058e+00 > Electronic dipole moment: 2 6.428126e-01 2.565020e-01 -3.046277e-01 7.561741e-01 1.633867e+00 6.519631e-01 -7.742866e-01 1.922003e+00 > Electronic dipole moment: 3 6.943200e-01 2.692030e-01 -1.748999e-01 7.649448e-01 1.764786e+00 6.842458e-01 -4.445513e-01 1.944296e+00 > Electronic dipole moment: 4 -1.362635e-01 3.275516e-02 -1.234707e-01 1.867771e-01 -3.463474e-01 8.325533e-02 -3.138313e-01 4.747401e-01 < Transition dipole moment: 0 -> 1 -6.400540e-01 -2.929818e-01 -6.175995e-02 7.066270e-01 -1.626855e+00 -7.446857e-01 -1.569782e-01 1.796067e+00 < Transition dipole moment: 0 -> 2 -7.721138e-02 -1.176167e-01 -1.418935e+00 1.425893e+00 -1.962518e-01 -2.989520e-01 -3.606574e+00 3.624260e+00 < Transition dipole moment: 0 -> 3 3.114099e-01 1.276318e+00 -1.735116e-01 1.325168e+00 7.915252e-01 3.244079e+00 -4.410226e-01 3.368243e+00 < Transition dipole moment: 0 -> 4 9.497063e-02 2.198210e-01 1.478815e-01 2.814420e-01 2.413913e-01 5.587292e-01 3.758774e-01 7.153544e-01 > Transition dipole moment: 0 -> 1 1.859971e+00 -2.697719e-02 1.638628e-02 1.860238e+00 4.727575e+00 -6.856918e-02 4.164979e-02 4.728256e+00 > Transition dipole moment: 0 -> 2 3.079309e-02 -3.123139e-02 -4.124747e-01 4.147999e-01 7.826825e-02 -7.938229e-02 -1.048406e+00 1.054316e+00 > Transition dipole moment: 0 -> 3 -8.528484e-02 4.437178e-01 -4.744363e-02 4.543236e-01 -2.167725e-01 1.127818e+00 -1.205897e-01 1.154776e+00 > Transition dipole moment: 0 -> 4 1.227231e-01 -1.686753e-01 2.199589e-01 3.031406e-01 3.119311e-01 -4.287299e-01 5.590800e-01 7.705068e-01 < (inc. core rep.): -1.216942e+01 -3.311495e+02 < Total: -1.216942e+01 -3.311495e+02 > (inc. core rep.): -1.204132e+01 -3.276637e+02 > Total: -1.204132e+01 -3.276637e+02 < Energy of MO: 0 occ -1.235266e+00 -3.361357e+01 < Energy of MO: 1 occ -8.656442e-01 -2.355557e+01 < Energy of MO: 2 occ -5.571048e-01 -1.515971e+01 < Energy of MO: 3 occ -5.516919e-01 -1.501242e+01 < Energy of MO: 4 occ -4.786106e-01 -1.302376e+01 < Energy of MO: 5 occ -4.379944e-01 -1.191853e+01 < Energy of MO: 6 occ -4.317727e-01 -1.174923e+01 < Energy of MO: 7 unocc 1.524652e-01 4.148823e+00 < Energy of MO: 8 unocc 1.566483e-01 4.262651e+00 < Energy of MO: 9 unocc 1.686448e-01 4.589094e+00 < Energy of MO: 10 unocc 1.840896e-01 5.009374e+00 < Energy of MO: 11 unocc 1.861109e-01 5.064377e+00 < Energy of MO: 12 unocc 1.890132e-01 5.143352e+00 < Energy of MO: 13 unocc 1.950715e-01 5.308208e+00 > Energy of MO: 0 occ -1.235267e+00 -3.361359e+01 > Energy of MO: 1 occ -8.656487e-01 -2.355569e+01 > Energy of MO: 2 occ -5.571064e-01 -1.515976e+01 > Energy of MO: 3 occ -5.516939e-01 -1.501248e+01 > Energy of MO: 4 occ -4.786051e-01 -1.302361e+01 > Energy of MO: 5 occ -4.379979e-01 -1.191863e+01 > Energy of MO: 6 occ -4.317769e-01 -1.174934e+01 > Energy of MO: 7 unocc 1.524696e-01 4.148941e+00 > Energy of MO: 8 unocc 1.566511e-01 4.262728e+00 > Energy of MO: 9 unocc 1.686418e-01 4.589014e+00 > Energy of MO: 10 unocc 1.840920e-01 5.009437e+00 > Energy of MO: 11 unocc 1.861120e-01 5.064405e+00 > Energy of MO: 12 unocc 1.890137e-01 5.143364e+00 > Energy of MO: 13 unocc 1.950725e-01 5.308234e+00 < Electronic energy(SCF): -1.246035e+01 -3.390662e+02 > Electronic energy(SCF): -1.246035e+01 -3.390661e+02 < Core repulsion energy: 2.193269e+01 5.968237e+02 > Core repulsion energy: 2.193274e+01 5.968249e+02 < Total Dipole moment(SCF): -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 > Total Dipole moment(SCF): -1.968732e-02 -3.317483e-02 -1.357208e-02 4.089451e-02 -5.004017e-02 -8.432203e-02 -3.449679e-02 1.039435e-01 < Electronic Dipole moment(SCF): 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 > Electronic Dipole moment(SCF): 7.929174e-03 -2.183672e-02 5.443945e-04 2.323812e-02 2.015395e-02 -5.550341e-02 1.383713e-03 5.906543e-02 < Core Dipole moment: -2.768369e-02 -1.132927e-02 -1.414368e-02 3.308750e-02 -7.036493e-02 -2.879615e-02 -3.594965e-02 8.410005e-02 > Core Dipole moment: -2.761649e-02 -1.133811e-02 -1.411647e-02 3.302269e-02 -7.019413e-02 -2.881862e-02 -3.588050e-02 8.393533e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164411e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148227e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.497969e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945006e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030663e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042916e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029912e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579913e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164393e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148280e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498022e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945139e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030639e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043015e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030016e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579897e-02 < Excitation energies: 1 2.909248e-01 7.916530e+00 7.073931e-01 (6 -> 7) < Excitation energies: 2 3.076085e-01 8.370520e+00 -6.074108e-01 (6 -> 11) < Excitation energies: 3 3.114667e-01 8.475508e+00 5.188112e-01 (5 -> 11) < Excitation energies: 4 3.126522e-01 8.507768e+00 6.431622e-01 (6 -> 12) > Excitation energies: 1 2.909291e-01 7.916647e+00 7.073775e-01 (6 -> 7) > Excitation energies: 2 3.076118e-01 8.370609e+00 -6.074806e-01 (6 -> 11) > Excitation energies: 3 3.114685e-01 8.475558e+00 5.189593e-01 (5 -> 11) > Excitation energies: 4 3.126547e-01 8.507837e+00 6.432206e-01 (6 -> 12) < Total dipole moment: 0 -1.973195e-02 -3.318328e-02 -1.357987e-02 4.092546e-02 -5.015363e-02 -8.434351e-02 -3.451660e-02 1.040222e-01 < Total dipole moment: 1 -1.776018e-02 -3.356072e-02 -2.195814e-02 4.386235e-02 -4.514189e-02 -8.530286e-02 -5.581205e-02 1.114870e-01 < Total dipole moment: 2 -3.230951e-02 -8.476606e-02 5.262477e-02 1.048740e-01 -8.212260e-02 -2.154539e-01 1.337589e-01 2.665632e-01 < Total dipole moment: 3 -5.272481e-02 -6.055284e-02 2.536443e-02 8.420158e-02 -1.340131e-01 -1.539100e-01 6.446996e-02 2.140191e-01 < Total dipole moment: 4 9.403490e-02 4.027448e-02 -1.055335e-02 1.028395e-01 2.390129e-01 1.023675e-01 -2.682395e-02 2.613921e-01 > Total dipole moment: 0 -1.968732e-02 -3.317483e-02 -1.357208e-02 4.089451e-02 -5.004017e-02 -8.432203e-02 -3.449679e-02 1.039435e-01 > Total dipole moment: 1 -1.771762e-02 -3.354452e-02 -2.194577e-02 4.382654e-02 -4.503371e-02 -8.526167e-02 -5.578059e-02 1.113960e-01 > Total dipole moment: 2 -3.229105e-02 -8.477792e-02 5.263338e-02 1.048822e-01 -8.207568e-02 -2.154840e-01 1.337807e-01 2.665841e-01 > Total dipole moment: 3 -5.276866e-02 -6.059274e-02 2.540859e-02 8.427104e-02 -1.341246e-01 -1.540114e-01 6.458222e-02 2.141957e-01 > Total dipole moment: 4 9.405865e-02 4.027871e-02 -1.057796e-02 1.028654e-01 2.390733e-01 1.023783e-01 -2.688649e-02 2.614579e-01 < Electronic dipole moment: 0 7.951735e-03 -2.185401e-02 5.638061e-04 2.326254e-02 2.021130e-02 -5.554736e-02 1.433052e-03 5.912749e-02 < Electronic dipole moment: 1 9.923504e-03 -2.223145e-02 -7.814466e-03 2.556910e-02 2.522304e-02 -5.650671e-02 -1.986240e-02 6.499019e-02 < Electronic dipole moment: 2 -4.625825e-03 -7.343679e-02 6.676845e-02 9.935988e-02 -1.175768e-02 -1.866577e-01 1.697085e-01 2.525477e-01 < Electronic dipole moment: 3 -2.504112e-02 -4.922357e-02 3.950811e-02 6.790367e-02 -6.364820e-02 -1.251139e-01 1.004196e-01 1.725939e-01 < Electronic dipole moment: 4 1.217186e-01 5.160375e-02 3.590327e-03 1.322545e-01 3.093779e-01 1.311637e-01 9.125704e-03 3.361575e-01 > Electronic dipole moment: 0 7.929174e-03 -2.183672e-02 5.443945e-04 2.323812e-02 2.015395e-02 -5.550341e-02 1.383713e-03 5.906543e-02 > Electronic dipole moment: 1 9.898869e-03 -2.220640e-02 -7.829297e-03 2.554231e-02 2.516042e-02 -5.644305e-02 -1.990009e-02 6.492210e-02 > Electronic dipole moment: 2 -4.674561e-03 -7.343981e-02 6.674985e-02 9.935190e-02 -1.188155e-02 -1.866654e-01 1.696612e-01 2.525274e-01 > Electronic dipole moment: 3 -2.515217e-02 -4.925462e-02 3.952507e-02 6.797706e-02 -6.393046e-02 -1.251928e-01 1.004627e-01 1.727805e-01 > Electronic dipole moment: 4 1.216751e-01 5.161683e-02 3.538514e-03 1.322182e-01 3.092674e-01 1.311969e-01 8.994008e-03 3.360653e-01 < Transition dipole moment: 0 -> 1 -6.401299e-01 -2.929499e-01 -6.175113e-02 7.066818e-01 -1.627048e+00 -7.446045e-01 -1.569557e-01 1.796206e+00 < Transition dipole moment: 0 -> 2 -7.716440e-02 -1.176130e-01 -1.419108e+00 1.426063e+00 -1.961324e-01 -2.989424e-01 -3.607013e+00 3.624690e+00 < Transition dipole moment: 0 -> 3 3.112063e-01 1.276511e+00 -1.735377e-01 1.325310e+00 7.910078e-01 3.244568e+00 -4.410890e-01 3.368602e+00 < Transition dipole moment: 0 -> 4 9.495407e-02 2.200107e-01 1.480542e-01 2.816754e-01 2.413492e-01 5.592116e-01 3.763163e-01 7.159476e-01 > Transition dipole moment: 0 -> 1 -6.400445e-01 -2.929254e-01 -6.162587e-02 7.065834e-01 -1.626831e+00 -7.445423e-01 -1.566374e-01 1.795956e+00 > Transition dipole moment: 0 -> 2 -7.720046e-02 -1.174119e-01 -1.418962e+00 1.425903e+00 -1.962240e-01 -2.984312e-01 -3.606643e+00 3.624285e+00 > Transition dipole moment: 0 -> 3 3.115277e-01 1.276384e+00 -1.731796e-01 1.325216e+00 7.918247e-01 3.244246e+00 -4.401788e-01 3.368364e+00 > Transition dipole moment: 0 -> 4 9.486563e-02 2.195366e-01 1.476391e-01 2.810571e-01 2.411244e-01 5.580064e-01 3.752612e-01 7.143760e-01 < Core kinetic: 5.923433e-06 1.611861e-04 < Core repulsion: 2.193269e+01 5.968237e+02 > Core kinetic: 3.400154e-06 9.252363e-05 > Core repulsion: 2.193274e+01 5.968249e+02 < (inc. core rep.): -1.216943e+01 -3.311496e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.983706e-07 8.119141e-06 > (inc. core rep.): -1.216942e+01 -3.311495e+02 > Total: -1.216942e+01 -3.311494e+02 > Error: 1.280981e-01 3.485755e+00 < Atom coordinates: 0 C 7.725356e-06 3.779300e-02 -7.257202e-08 4.088082e-06 1.999920e-02 -3.840346e-08 < Atom coordinates: 1 C 2.822865e+00 -2.834517e-02 3.779434e-03 1.493796e+00 -1.499962e-02 1.999990e-03 < Atom coordinates: 2 H -6.614244e-01 1.967427e+00 1.888757e-03 -3.500107e-01 1.041118e+00 9.994873e-04 < Atom coordinates: 3 H -6.956223e-01 -9.836108e-01 -1.738560e+00 -3.681075e-01 -5.205044e-01 -9.200061e-01 < Atom coordinates: 4 H -6.992152e-01 -9.841804e-01 1.703791e+00 -3.700087e-01 -5.208058e-01 9.016072e-01 < Atom coordinates: 5 H 3.499603e+00 9.826693e-01 -1.702096e+00 1.851910e+00 5.200062e-01 -9.007102e-01 < Atom coordinates: 6 H 3.458218e+00 9.902287e-01 1.719670e+00 1.830010e+00 5.240064e-01 9.100103e-01 < Atom coordinates: 7 H 3.514908e+00 -1.965532e+00 -2.328960e-07 1.860009e+00 -1.040115e+00 -1.232432e-07 > Atom coordinates: 0 C -1.387637e-05 3.779383e-02 -2.091041e-06 -7.343061e-06 1.999963e-02 -1.106531e-06 > Atom coordinates: 1 C 2.822878e+00 -2.834488e-02 3.778017e-03 1.493803e+00 -1.499946e-02 1.999241e-03 > Atom coordinates: 2 H -6.613885e-01 1.967417e+00 1.897100e-03 -3.499917e-01 1.041112e+00 1.003902e-03 > Atom coordinates: 3 H -6.955864e-01 -9.836030e-01 -1.738523e+00 -3.680885e-01 -5.205003e-01 -9.199866e-01 > Atom coordinates: 4 H -6.991727e-01 -9.841806e-01 1.703795e+00 -3.699862e-01 -5.208059e-01 9.016097e-01 > Atom coordinates: 5 H 3.499596e+00 9.826631e-01 -1.702101e+00 1.851907e+00 5.200029e-01 -9.007131e-01 > Atom coordinates: 6 H 3.458212e+00 9.902221e-01 1.719665e+00 1.830007e+00 5.240030e-01 9.100077e-01 > Atom coordinates: 7 H 3.514908e+00 -1.965531e+00 1.251524e-06 1.860009e+00 -1.040114e+00 6.622778e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965588e-04 7.459748e-01 2.121214e-03 5.273562e-04 < Atom momenta: 0 C 1.963514e-03 -3.858900e-04 -1.844615e-05 1.636072e-01 -3.215378e-02 -1.537001e-03 < Atom momenta: 1 C -2.067057e-03 1.834123e-04 -4.736540e-06 -1.722348e-01 1.528259e-02 -3.946660e-04 < Atom momenta: 2 H -4.307962e-04 7.074291e-04 -2.065746e-05 -3.589553e-02 5.894560e-02 -1.721256e-03 < Atom momenta: 3 H -3.014206e-04 -1.770055e-04 -2.454378e-04 -2.511547e-02 -1.474875e-02 -2.045078e-02 < Atom momenta: 4 H -3.518739e-04 -2.346292e-04 2.905640e-04 -2.931943e-02 -1.955017e-02 2.421086e-02 < Atom momenta: 5 H 3.992193e-04 2.494103e-04 -4.116198e-04 3.326442e-02 2.078178e-02 -3.429768e-02 < Atom momenta: 6 H 4.127022e-04 2.589294e-04 4.152994e-04 3.438787e-02 2.157495e-02 3.460427e-02 < Atom momenta: 7 H 3.757122e-04 -6.016564e-04 -4.965569e-06 3.130573e-02 -5.013223e-02 -4.137495e-04 > Atom momenta: 0 C -7.816164e-04 -2.814833e-04 -2.750058e-04 -6.512716e-02 -2.345423e-02 -2.291449e-02 > Atom momenta: 1 C -4.000252e-04 2.208400e-04 -1.847674e-04 -3.333157e-02 1.840120e-02 -1.539550e-02 > Atom momenta: 2 H -4.870004e-05 6.004501e-04 6.831730e-05 -4.057867e-03 5.003172e-02 5.692450e-03 > Atom momenta: 3 H 8.127345e-05 -9.368469e-05 1.470990e-04 6.772003e-03 -7.806153e-03 1.225683e-02 > Atom momenta: 4 H 1.013327e-04 -2.363487e-04 3.414129e-04 8.443414e-03 -1.969344e-02 2.844778e-02 > Atom momenta: 5 H 3.331133e-04 1.831465e-04 -4.698335e-04 2.775623e-02 1.526044e-02 -3.914826e-02 > Atom momenta: 6 H 3.418189e-04 1.891286e-04 3.619213e-04 2.848161e-02 1.575889e-02 3.015662e-02 > Atom momenta: 7 H 3.728032e-04 -5.820485e-04 1.085616e-05 3.106334e-02 -4.849842e-02 9.045754e-04 < Energy of MO: 0 occ -1.235244e+00 -3.361297e+01 < Energy of MO: 1 occ -8.656208e-01 -2.355493e+01 < Energy of MO: 2 occ -5.570942e-01 -1.515943e+01 < Energy of MO: 3 occ -5.516830e-01 -1.501218e+01 < Energy of MO: 4 occ -4.786144e-01 -1.302387e+01 < Energy of MO: 5 occ -4.379825e-01 -1.191820e+01 < Energy of MO: 6 occ -4.317622e-01 -1.174894e+01 < Energy of MO: 7 unocc 1.524563e-01 4.148580e+00 < Energy of MO: 8 unocc 1.566387e-01 4.262391e+00 < Energy of MO: 9 unocc 1.686472e-01 4.589160e+00 < Energy of MO: 10 unocc 1.840847e-01 5.009240e+00 < Energy of MO: 11 unocc 1.861041e-01 5.064191e+00 < Energy of MO: 12 unocc 1.890060e-01 5.143155e+00 < Energy of MO: 13 unocc 1.950601e-01 5.307897e+00 > Energy of MO: 0 occ -1.235246e+00 -3.361301e+01 > Energy of MO: 1 occ -8.656301e-01 -2.355518e+01 > Energy of MO: 2 occ -5.570978e-01 -1.515952e+01 > Energy of MO: 3 occ -5.516872e-01 -1.501229e+01 > Energy of MO: 4 occ -4.786045e-01 -1.302359e+01 > Energy of MO: 5 occ -4.379900e-01 -1.191841e+01 > Energy of MO: 6 occ -4.317710e-01 -1.174918e+01 > Energy of MO: 7 unocc 1.524650e-01 4.148816e+00 > Energy of MO: 8 unocc 1.566445e-01 4.262548e+00 > Energy of MO: 9 unocc 1.686414e-01 4.589001e+00 > Energy of MO: 10 unocc 1.840892e-01 5.009363e+00 > Energy of MO: 11 unocc 1.861065e-01 5.064255e+00 > Energy of MO: 12 unocc 1.890069e-01 5.143180e+00 > Energy of MO: 13 unocc 1.950619e-01 5.307947e+00 < Electronic energy(SCF): -1.246036e+01 -3.390664e+02 > Electronic energy(SCF): -1.246036e+01 -3.390663e+02 < Core repulsion energy: 2.193232e+01 5.968136e+02 > Core repulsion energy: 2.193241e+01 5.968161e+02 < Total Dipole moment(SCF): -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 > Total Dipole moment(SCF): -1.961877e-02 -3.314173e-02 -1.355399e-02 4.082868e-02 -4.986594e-02 -8.423790e-02 -3.445081e-02 1.037762e-01 < Electronic Dipole moment(SCF): 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 > Electronic Dipole moment(SCF): 7.920867e-03 -2.181371e-02 5.331082e-04 2.321341e-02 2.013284e-02 -5.544493e-02 1.355026e-03 5.900260e-02 < Core Dipole moment: -2.767401e-02 -1.131035e-02 -1.414151e-02 3.307200e-02 -7.034032e-02 -2.874804e-02 -3.594414e-02 8.406065e-02 > Core Dipole moment: -2.753963e-02 -1.132803e-02 -1.408710e-02 3.294240e-02 -6.999878e-02 -2.879297e-02 -3.580583e-02 8.373125e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148236e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498104e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042921e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029908e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579965e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164419e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148333e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498331e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945373e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030817e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043024e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030017e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.579967e-02 < Excitation energies: 1 2.909139e-01 7.916233e+00 7.073926e-01 (6 -> 7) < Excitation energies: 2 3.076012e-01 8.370323e+00 -6.075900e-01 (6 -> 11) < Excitation energies: 3 3.114583e-01 8.475279e+00 5.189234e-01 (5 -> 11) < Excitation energies: 4 3.126429e-01 8.507514e+00 6.433303e-01 (6 -> 12) > Excitation energies: 1 2.909229e-01 7.916478e+00 7.073625e-01 (6 -> 7) > Excitation energies: 2 3.076086e-01 8.370523e+00 -6.077552e-01 (6 -> 11) > Excitation energies: 3 3.114628e-01 8.475402e+00 5.192124e-01 (5 -> 11) > Excitation energies: 4 3.126483e-01 8.507661e+00 6.434275e-01 (6 -> 12) < Total dipole moment: 0 -1.970305e-02 -3.315693e-02 -1.357095e-02 4.088720e-02 -5.008018e-02 -8.427653e-02 -3.449391e-02 1.039249e-01 < Total dipole moment: 1 -1.772051e-02 -3.353266e-02 -2.195102e-02 4.382126e-02 -4.504105e-02 -8.523155e-02 -5.579393e-02 1.113826e-01 < Total dipole moment: 2 -3.229944e-02 -8.473434e-02 5.267536e-02 1.048707e-01 -8.209702e-02 -2.153733e-01 1.338874e-01 2.665547e-01 < Total dipole moment: 3 -5.269309e-02 -6.053312e-02 2.538421e-02 8.417350e-02 -1.339325e-01 -1.538599e-01 6.452025e-02 2.139477e-01 < Total dipole moment: 4 9.399909e-02 4.027709e-02 -1.052231e-02 1.028046e-01 2.389219e-01 1.023742e-01 -2.674505e-02 2.613034e-01 > Total dipole moment: 0 -1.961877e-02 -3.314173e-02 -1.355399e-02 4.082868e-02 -4.986594e-02 -8.423790e-02 -3.445081e-02 1.037762e-01 > Total dipole moment: 1 -1.764255e-02 -3.350268e-02 -2.192315e-02 4.375287e-02 -4.484289e-02 -8.515533e-02 -5.572310e-02 1.112087e-01 > Total dipole moment: 2 -3.228780e-02 -8.477823e-02 5.269538e-02 1.049126e-01 -8.206742e-02 -2.154848e-01 1.339383e-01 2.666613e-01 > Total dipole moment: 3 -5.278465e-02 -6.061242e-02 2.546753e-02 8.431299e-02 -1.341652e-01 -1.540614e-01 6.473202e-02 2.143023e-01 > Total dipole moment: 4 9.404421e-02 4.028877e-02 -1.056574e-02 1.028549e-01 2.390366e-01 1.024039e-01 -2.685543e-02 2.614312e-01 < Electronic dipole moment: 0 7.970952e-03 -2.184658e-02 5.705646e-04 2.326230e-02 2.026014e-02 -5.552849e-02 1.450231e-03 5.912689e-02 < Electronic dipole moment: 1 9.953500e-03 -2.222232e-02 -7.809506e-03 2.557131e-02 2.529928e-02 -5.648350e-02 -1.984979e-02 6.499580e-02 < Electronic dipole moment: 2 -4.625437e-03 -7.342399e-02 6.681687e-02 9.938296e-02 -1.175669e-02 -1.866252e-01 1.698316e-01 2.526063e-01 < Electronic dipole moment: 3 -2.501908e-02 -4.922277e-02 3.952572e-02 6.790522e-02 -6.359217e-02 -1.251118e-01 1.004644e-01 1.725979e-01 < Electronic dipole moment: 4 1.216731e-01 5.158744e-02 3.619203e-03 1.322071e-01 3.092622e-01 1.311222e-01 9.199099e-03 3.360369e-01 > Electronic dipole moment: 0 7.920867e-03 -2.181371e-02 5.331082e-04 2.321341e-02 2.013284e-02 -5.544493e-02 1.355026e-03 5.900260e-02 > Electronic dipole moment: 1 9.897086e-03 -2.217465e-02 -7.836055e-03 2.551610e-02 2.515589e-02 -5.636235e-02 -1.991727e-02 6.485546e-02 > Electronic dipole moment: 2 -4.748167e-03 -7.345021e-02 6.678248e-02 9.938500e-02 -1.206864e-02 -1.866918e-01 1.697442e-01 2.526115e-01 > Electronic dipole moment: 3 -2.524502e-02 -4.928440e-02 3.955463e-02 6.805021e-02 -6.416645e-02 -1.252685e-01 1.005378e-01 1.729664e-01 > Electronic dipole moment: 4 1.215838e-01 5.161680e-02 3.521360e-03 1.321337e-01 3.090354e-01 1.311968e-01 8.950406e-03 3.358505e-01 < Transition dipole moment: 0 -> 1 -6.403590e-01 -2.928518e-01 -6.172387e-02 7.068463e-01 -1.627631e+00 -7.443553e-01 -1.568865e-01 1.796624e+00 < Transition dipole moment: 0 -> 2 -7.702064e-02 -1.176012e-01 -1.419631e+00 1.426574e+00 -1.957670e-01 -2.989126e-01 -3.608342e+00 3.625990e+00 < Transition dipole moment: 0 -> 3 3.105901e-01 1.277110e+00 -1.736071e-01 1.325751e+00 7.894415e-01 3.246090e+00 -4.412653e-01 3.369723e+00 < Transition dipole moment: 0 -> 4 9.488708e-02 2.205110e-01 1.485764e-01 2.823183e-01 2.411789e-01 5.604831e-01 3.776437e-01 7.175816e-01 > Transition dipole moment: 0 -> 1 -6.401910e-01 -2.928050e-01 -6.147678e-02 7.066532e-01 -1.627203e+00 -7.442363e-01 -1.562584e-01 1.796134e+00 > Transition dipole moment: 0 -> 2 -7.708368e-02 -1.171964e-01 -1.419358e+00 1.426273e+00 -1.959272e-01 -2.978836e-01 -3.607650e+00 3.625225e+00 > Transition dipole moment: 0 -> 3 3.111991e-01 1.276863e+00 -1.729066e-01 1.325564e+00 7.909893e-01 3.245463e+00 -4.394848e-01 3.369249e+00 > Transition dipole moment: 0 -> 4 9.472644e-02 2.196571e-01 1.477712e-01 2.811738e-01 2.407706e-01 5.583128e-01 3.755971e-01 7.146725e-01 < Core kinetic: 2.367618e-05 6.442667e-04 < Core repulsion: 2.193232e+01 5.968136e+02 > Core kinetic: 1.564957e-05 4.258500e-04 > Core repulsion: 2.193241e+01 5.968161e+02 < (inc. core rep.): -1.216945e+01 -3.311501e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.946161e-07 8.016975e-06 > (inc. core rep.): -1.216943e+01 -3.311498e+02 > Total: -1.216942e+01 -3.311494e+02 > Error: 1.280979e-01 3.485748e+00 < Atom coordinates: 0 C 3.089896e-05 3.778845e-02 -2.902790e-07 1.635102e-05 1.999679e-02 -1.536090e-07 < Atom coordinates: 1 C 2.822840e+00 -2.834301e-02 3.779378e-03 1.493783e+00 -1.499847e-02 1.999961e-03 < Atom coordinates: 2 H -6.614850e-01 1.967527e+00 1.885851e-03 -3.500428e-01 1.041170e+00 9.979494e-04 < Atom coordinates: 3 H -6.956647e-01 -9.836357e-01 -1.738594e+00 -3.681299e-01 -5.205176e-01 -9.200244e-01 < Atom coordinates: 4 H -6.992647e-01 -9.842134e-01 1.703832e+00 -3.700349e-01 -5.208233e-01 9.016288e-01 < Atom coordinates: 5 H 3.499659e+00 9.827044e-01 -1.702154e+00 1.851940e+00 5.200248e-01 -9.007409e-01 < Atom coordinates: 6 H 3.458276e+00 9.902651e-01 1.719729e+00 1.830041e+00 5.240257e-01 9.100412e-01 < Atom coordinates: 7 H 3.514961e+00 -1.965617e+00 -9.314716e-07 1.860037e+00 -1.040160e+00 -4.929135e-07 > Atom coordinates: 0 C -1.229996e-05 3.779009e-02 -4.327646e-06 -6.508856e-06 1.999766e-02 -2.290091e-06 > Atom coordinates: 1 C 2.822867e+00 -2.834242e-02 3.776545e-03 1.493797e+00 -1.499816e-02 1.998461e-03 > Atom coordinates: 2 H -6.614133e-01 1.967507e+00 1.902542e-03 -3.500048e-01 1.041160e+00 1.006782e-03 > Atom coordinates: 3 H -6.955930e-01 -9.836200e-01 -1.738520e+00 -3.680919e-01 -5.205093e-01 -9.199854e-01 > Atom coordinates: 4 H -6.991797e-01 -9.842137e-01 1.703841e+00 -3.699899e-01 -5.208235e-01 9.016339e-01 > Atom coordinates: 5 H 3.499646e+00 9.826920e-01 -1.702164e+00 1.851933e+00 5.200182e-01 -9.007466e-01 > Atom coordinates: 6 H 3.458263e+00 9.902520e-01 1.719719e+00 1.830034e+00 5.240188e-01 9.100359e-01 > Atom coordinates: 7 H 3.514961e+00 -1.965613e+00 2.036465e-06 1.860037e+00 -1.040158e+00 1.077651e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965583e-04 7.459748e-01 2.121215e-03 5.273559e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965593e-04 7.459748e-01 2.121214e-03 5.273565e-04 < Atom momenta: 0 C 3.926431e-03 -7.714921e-04 -3.689071e-05 3.271647e-01 -6.428356e-02 -3.073870e-03 < Atom momenta: 1 C -4.133484e-03 3.667203e-04 -9.460693e-06 -3.444171e-01 3.055649e-02 -7.882998e-04 < Atom momenta: 2 H -8.613026e-04 1.414129e-03 -4.130206e-05 -7.176691e-02 1.178305e-01 -3.441440e-03 < Atom momenta: 3 H -6.027004e-04 -3.538165e-04 -4.905780e-04 -5.021922e-02 -2.948129e-02 -4.087677e-02 < Atom momenta: 4 H -7.035815e-04 -4.690299e-04 5.808065e-04 -5.862500e-02 -3.908130e-02 4.839494e-02 < Atom momenta: 5 H 7.982437e-04 4.985704e-04 -8.228145e-04 6.651261e-02 4.154272e-02 -6.855994e-02 < Atom momenta: 6 H 8.252174e-04 5.176034e-04 8.301684e-04 6.876016e-02 4.312862e-02 6.917270e-02 < Atom momenta: 7 H 7.511758e-04 -1.202685e-03 -9.928957e-06 6.259073e-02 -1.002122e-01 -8.273173e-04 > Atom momenta: 0 C 1.182155e-03 -6.672028e-04 -2.935266e-04 9.850152e-02 -5.559380e-02 -2.445772e-02 > Atom momenta: 1 C -2.466847e-03 4.041386e-04 -1.895073e-04 -2.055468e-01 3.367432e-02 -1.579045e-02 > Atom momenta: 2 H -4.794152e-04 1.307543e-03 4.774740e-05 -3.994665e-02 1.089493e-01 3.978490e-03 > Atom momenta: 3 H -2.202061e-04 -2.706818e-04 -9.834179e-05 -1.834839e-02 -2.255420e-02 -8.194201e-03 > Atom momenta: 4 H -2.505439e-04 -4.708435e-04 6.319463e-04 -2.087624e-02 -3.923242e-02 5.265609e-02 > Atom momenta: 5 H 7.321815e-04 4.323317e-04 -8.810929e-04 6.100806e-02 3.602347e-02 -7.341591e-02 > Atom momenta: 6 H 7.543655e-04 4.478614e-04 7.768956e-04 6.285651e-02 3.731746e-02 6.473381e-02 > Atom momenta: 7 H 7.483098e-04 -1.183147e-03 5.879210e-06 6.235193e-02 -9.858413e-02 4.898775e-04 < Energy of MO: 0 occ -1.235207e+00 -3.361196e+01 < Energy of MO: 1 occ -8.655819e-01 -2.355387e+01 < Energy of MO: 2 occ -5.570767e-01 -1.515895e+01 < Energy of MO: 3 occ -5.516683e-01 -1.501178e+01 < Energy of MO: 4 occ -4.786209e-01 -1.302404e+01 < Energy of MO: 5 occ -4.379627e-01 -1.191767e+01 < Energy of MO: 6 occ -4.317449e-01 -1.174847e+01 < Energy of MO: 7 unocc 1.524413e-01 4.148173e+00 < Energy of MO: 8 unocc 1.566228e-01 4.261958e+00 < Energy of MO: 9 unocc 1.686511e-01 4.589267e+00 < Energy of MO: 10 unocc 1.840764e-01 5.009015e+00 < Energy of MO: 11 unocc 1.860927e-01 5.063881e+00 < Energy of MO: 12 unocc 1.889938e-01 5.142824e+00 < Energy of MO: 13 unocc 1.950409e-01 5.307376e+00 > Energy of MO: 0 occ -1.235209e+00 -3.361203e+01 > Energy of MO: 1 occ -8.655958e-01 -2.355425e+01 > Energy of MO: 2 occ -5.570820e-01 -1.515909e+01 > Energy of MO: 3 occ -5.516745e-01 -1.501195e+01 > Energy of MO: 4 occ -4.786059e-01 -1.302363e+01 > Energy of MO: 5 occ -4.379738e-01 -1.191797e+01 > Energy of MO: 6 occ -4.317580e-01 -1.174883e+01 > Energy of MO: 7 unocc 1.524543e-01 4.148526e+00 > Energy of MO: 8 unocc 1.566314e-01 4.262191e+00 > Energy of MO: 9 unocc 1.686425e-01 4.589033e+00 > Energy of MO: 10 unocc 1.840832e-01 5.009200e+00 > Energy of MO: 11 unocc 1.860962e-01 5.063975e+00 > Energy of MO: 12 unocc 1.889952e-01 5.142862e+00 > Energy of MO: 13 unocc 1.950437e-01 5.307451e+00 < Electronic energy(SCF): -1.246037e+01 -3.390667e+02 > Electronic energy(SCF): -1.246037e+01 -3.390666e+02 < Core repulsion energy: 2.193170e+01 5.967968e+02 > Core repulsion energy: 2.193184e+01 5.968005e+02 < Total Dipole moment(SCF): -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 > Total Dipole moment(SCF): -1.953293e-02 -3.308954e-02 -1.353137e-02 4.073759e-02 -4.964777e-02 -8.410523e-02 -3.439332e-02 1.035446e-01 < Electronic Dipole moment(SCF): 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 > Electronic Dipole moment(SCF): 7.923432e-03 -2.178421e-02 5.248978e-04 2.318638e-02 2.013936e-02 -5.536995e-02 1.334157e-03 5.893390e-02 < Core Dipole moment: -2.765788e-02 -1.127882e-02 -1.413790e-02 3.304619e-02 -7.029933e-02 -2.866791e-02 -3.593497e-02 8.399504e-02 > Core Dipole moment: -2.745637e-02 -1.130533e-02 -1.405627e-02 3.285180e-02 -6.978713e-02 -2.873528e-02 -3.572747e-02 8.350098e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164442e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148263e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498299e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944983e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030771e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042963e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029949e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580089e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164426e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148394e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498676e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945565e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030916e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043020e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030024e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580001e-02 < Excitation energies: 1 2.908957e-01 7.915739e+00 7.073918e-01 (6 -> 7) < Excitation energies: 2 3.075892e-01 8.369995e+00 -6.078897e-01 (6 -> 11) < Excitation energies: 3 3.114443e-01 8.474897e+00 5.191121e-01 (5 -> 11) < Excitation energies: 4 3.126274e-01 8.507092e+00 6.436070e-01 (6 -> 12) > Excitation energies: 1 2.909091e-01 7.916104e+00 7.073461e-01 (6 -> 7) > Excitation energies: 2 3.076001e-01 8.370292e+00 -6.081273e-01 (6 -> 11) > Excitation energies: 3 3.114509e-01 8.475079e+00 5.195360e-01 (5 -> 11) > Excitation energies: 4 3.126354e-01 8.507310e+00 6.437547e-01 (6 -> 12) < Total dipole moment: 0 -1.965407e-02 -3.311194e-02 -1.355547e-02 4.082197e-02 -4.995567e-02 -8.416216e-02 -3.445457e-02 1.037591e-01 < Total dipole moment: 1 -1.765280e-02 -3.348396e-02 -2.193807e-02 4.375015e-02 -4.486896e-02 -8.510775e-02 -5.576102e-02 1.112018e-01 < Total dipole moment: 2 -3.228224e-02 -8.467950e-02 5.276075e-02 1.048640e-01 -8.205330e-02 -2.152339e-01 1.341045e-01 2.665378e-01 < Total dipole moment: 3 -5.264068e-02 -6.049899e-02 2.541842e-02 8.412648e-02 -1.337993e-01 -1.537731e-01 6.460719e-02 2.138282e-01 < Total dipole moment: 4 9.393874e-02 4.028232e-02 -1.046985e-02 1.027461e-01 2.387685e-01 1.023875e-01 -2.661172e-02 2.611547e-01 > Total dipole moment: 0 -1.953293e-02 -3.308954e-02 -1.353137e-02 4.073759e-02 -4.964777e-02 -8.410523e-02 -3.439332e-02 1.035446e-01 > Total dipole moment: 1 -1.754952e-02 -3.344127e-02 -2.189857e-02 4.365606e-02 -4.460644e-02 -8.499924e-02 -5.566063e-02 1.109627e-01 > Total dipole moment: 2 -3.227303e-02 -8.474227e-02 5.278713e-02 1.049251e-01 -8.202986e-02 -2.153934e-01 1.341715e-01 2.666931e-01 > Total dipole moment: 3 -5.278569e-02 -6.061492e-02 2.553998e-02 8.433735e-02 -1.341679e-01 -1.540678e-01 6.491617e-02 2.143642e-01 > Total dipole moment: 4 9.399678e-02 4.029700e-02 -1.053556e-02 1.028117e-01 2.389160e-01 1.024248e-01 -2.677872e-02 2.613213e-01 < Electronic dipole moment: 0 8.003809e-03 -2.183311e-02 5.824345e-04 2.326123e-02 2.034366e-02 -5.549425e-02 1.480401e-03 5.912417e-02 < Electronic dipole moment: 1 1.000507e-02 -2.220514e-02 -7.800168e-03 2.557366e-02 2.543037e-02 -5.643984e-02 -1.982605e-02 6.500178e-02 < Electronic dipole moment: 2 -4.624366e-03 -7.340068e-02 6.689865e-02 9.942069e-02 -1.175397e-02 -1.865660e-01 1.700394e-01 2.527022e-01 < Electronic dipole moment: 3 -2.498280e-02 -4.922017e-02 3.955632e-02 6.790779e-02 -6.349995e-02 -1.251052e-01 1.005422e-01 1.726044e-01 < Electronic dipole moment: 4 1.215966e-01 5.156115e-02 3.668048e-03 1.321278e-01 3.090678e-01 1.310554e-01 9.323249e-03 3.358353e-01 > Electronic dipole moment: 0 7.923432e-03 -2.178421e-02 5.248978e-04 2.318638e-02 2.013936e-02 -5.536995e-02 1.334157e-03 5.893390e-02 > Electronic dipole moment: 1 9.906846e-03 -2.213594e-02 -7.842304e-03 2.548818e-02 2.518070e-02 -5.626396e-02 -1.993315e-02 6.478450e-02 > Electronic dipole moment: 2 -4.816659e-03 -7.343695e-02 6.684340e-02 9.941944e-02 -1.224273e-02 -1.866581e-01 1.698990e-01 2.526991e-01 > Electronic dipole moment: 3 -2.532932e-02 -4.930959e-02 3.959625e-02 6.812396e-02 -6.438072e-02 -1.253325e-01 1.006436e-01 1.731539e-01 > Electronic dipole moment: 4 1.214531e-01 5.160233e-02 3.520712e-03 1.320078e-01 3.087032e-01 1.311601e-01 8.948758e-03 3.355305e-01 < Transition dipole moment: 0 -> 1 -6.407394e-01 -2.926889e-01 -6.167849e-02 7.071195e-01 -1.628597e+00 -7.439412e-01 -1.567711e-01 1.797319e+00 < Transition dipole moment: 0 -> 2 -7.678246e-02 -1.175819e-01 -1.420497e+00 1.427422e+00 -1.951616e-01 -2.988635e-01 -3.610545e+00 3.628146e+00 < Transition dipole moment: 0 -> 3 3.095690e-01 1.278104e+00 -1.737228e-01 1.326485e+00 7.868461e-01 3.248617e+00 -4.415595e-01 3.371590e+00 < Transition dipole moment: 0 -> 4 9.477492e-02 2.213382e-01 1.494429e-01 2.833832e-01 2.408939e-01 5.625857e-01 3.798459e-01 7.202884e-01 > Transition dipole moment: 0 -> 1 -6.404883e-01 -2.926162e-01 -6.130607e-02 7.068295e-01 -1.627959e+00 -7.437564e-01 -1.558245e-01 1.796582e+00 > Transition dipole moment: 0 -> 2 -7.687450e-02 -1.169729e-01 -1.420098e+00 1.426979e+00 -1.953955e-01 -2.973155e-01 -3.609529e+00 3.627020e+00 > Transition dipole moment: 0 -> 3 3.104740e-01 1.277741e+00 -1.726659e-01 1.326209e+00 7.891464e-01 3.247694e+00 -4.388730e-01 3.370887e+00 > Transition dipole moment: 0 -> 4 9.453340e-02 2.200667e-01 1.482302e-01 2.816702e-01 2.402800e-01 5.593540e-01 3.767637e-01 7.159345e-01 < Core kinetic: 5.320577e-05 1.447814e-03 < Core repulsion: 2.193170e+01 5.967968e+02 > Core kinetic: 3.969617e-05 1.080196e-03 > Core repulsion: 2.193184e+01 5.968005e+02 < (inc. core rep.): -1.216948e+01 -3.311509e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 2.291961e-07 6.236794e-06 > (inc. core rep.): -1.216946e+01 -3.311505e+02 > Total: -1.216942e+01 -3.311494e+02 > Error: 1.280979e-01 3.485749e+00 < Atom coordinates: 0 C 6.951389e-05 3.778086e-02 -6.531050e-07 3.678517e-05 1.999277e-02 -3.456083e-07 < Atom coordinates: 1 C 2.822800e+00 -2.833940e-02 3.779285e-03 1.493761e+00 -1.499656e-02 1.999911e-03 < Atom coordinates: 2 H -6.615859e-01 1.967692e+00 1.881010e-03 -3.500962e-01 1.041258e+00 9.953874e-04 < Atom coordinates: 3 H -6.957354e-01 -9.836771e-01 -1.738652e+00 -3.681673e-01 -5.205395e-01 -9.200548e-01 < Atom coordinates: 4 H -6.993472e-01 -9.842684e-01 1.703900e+00 -3.700786e-01 -5.208524e-01 9.016649e-01 < Atom coordinates: 5 H 3.499752e+00 9.827628e-01 -1.702250e+00 1.851989e+00 5.200557e-01 -9.007919e-01 < Atom coordinates: 6 H 3.458373e+00 9.903258e-01 1.719826e+00 1.830092e+00 5.240578e-01 9.100927e-01 < Atom coordinates: 7 H 3.515049e+00 -1.965758e+00 -2.095430e-06 1.860084e+00 -1.040234e+00 -1.108854e-06 > Atom coordinates: 0 C 4.726685e-06 3.778333e-02 -6.710140e-06 2.501254e-06 1.999408e-02 -3.550853e-06 > Atom coordinates: 1 C 2.822839e+00 -2.833852e-02 3.775035e-03 1.493782e+00 -1.499610e-02 1.997662e-03 > Atom coordinates: 2 H -6.614785e-01 1.967662e+00 1.906057e-03 -3.500393e-01 1.041242e+00 1.008642e-03 > Atom coordinates: 3 H -6.956277e-01 -9.836537e-01 -1.738541e+00 -3.681103e-01 -5.205271e-01 -9.199964e-01 > Atom coordinates: 4 H -6.992197e-01 -9.842689e-01 1.703914e+00 -3.700111e-01 -5.208526e-01 9.016725e-01 > Atom coordinates: 5 H 3.499734e+00 9.827442e-01 -1.702266e+00 1.851979e+00 5.200458e-01 -9.008006e-01 > Atom coordinates: 6 H 3.458353e+00 9.903061e-01 1.719811e+00 1.830082e+00 5.240474e-01 9.100848e-01 > Atom coordinates: 7 H 3.515048e+00 -1.965753e+00 2.354382e-06 1.860083e+00 -1.040231e+00 1.245885e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965599e-04 7.459748e-01 2.121215e-03 5.273568e-04 < Atom momenta: 0 C 5.888176e-03 -1.156519e-03 -5.533236e-05 4.906245e-01 -9.636543e-02 -4.610496e-03 < Atom momenta: 1 C -6.198669e-03 5.498210e-04 -1.415951e-05 -5.164960e-01 4.581311e-02 -1.179822e-03 < Atom momenta: 2 H -1.291232e-03 2.119374e-03 -6.192118e-05 -1.075902e-01 1.765941e-01 -5.159501e-03 < Atom momenta: 3 H -9.037016e-04 -5.302393e-04 -7.351236e-04 -7.529975e-02 -4.418149e-02 -6.125321e-02 < Atom momenta: 4 H -1.054959e-03 -7.029748e-04 8.704069e-04 -8.790310e-02 -5.857445e-02 7.252551e-02 < Atom momenta: 5 H 1.196881e-03 7.472305e-04 -1.233160e-03 9.972852e-02 6.226200e-02 -1.027514e-01 < Atom momenta: 6 H 1.237361e-03 7.757669e-04 1.244178e-03 1.031015e-01 6.463976e-02 1.036695e-01 < Atom momenta: 7 H 1.126145e-03 -1.802460e-03 -1.488816e-05 9.383451e-02 -1.501876e-01 -1.240536e-03 > Atom momenta: 0 C 3.145314e-03 -1.052424e-03 -3.120952e-04 2.620791e-01 -8.769182e-02 -2.600492e-02 > Atom momenta: 1 C -4.532689e-03 5.872234e-04 -1.942327e-04 -3.776804e-01 4.892962e-02 -1.618419e-02 > Atom momenta: 2 H -9.096909e-04 2.013441e-03 2.725245e-05 -7.579880e-02 1.677673e-01 2.270774e-03 > Atom momenta: 3 H -5.215386e-04 -4.474151e-04 -3.433885e-04 -4.345652e-02 -3.728028e-02 -2.861240e-02 > Atom momenta: 4 H -6.022020e-04 -7.049456e-04 9.220307e-04 -5.017769e-02 -5.873866e-02 7.682700e-02 > Atom momenta: 5 H 1.130893e-03 6.810335e-04 -1.291545e-03 9.423018e-02 5.674622e-02 -1.076163e-01 > Atom momenta: 6 H 1.166562e-03 7.061229e-04 1.191080e-03 9.720228e-02 5.883676e-02 9.924514e-02 > Atom momenta: 7 H 1.123351e-03 -1.783036e-03 8.983075e-07 9.360176e-02 -1.485692e-01 7.485030e-05 < Energy of MO: 0 occ -1.235156e+00 -3.361057e+01 < Energy of MO: 1 occ -8.655277e-01 -2.355240e+01 < Energy of MO: 2 occ -5.570525e-01 -1.515829e+01 < Energy of MO: 3 occ -5.516479e-01 -1.501122e+01 < Energy of MO: 4 occ -4.786303e-01 -1.302430e+01 < Energy of MO: 5 occ -4.379350e-01 -1.191691e+01 < Energy of MO: 6 occ -4.317207e-01 -1.174781e+01 < Energy of MO: 7 unocc 1.524201e-01 4.147594e+00 < Energy of MO: 8 unocc 1.566002e-01 4.261341e+00 < Energy of MO: 9 unocc 1.686565e-01 4.589414e+00 < Energy of MO: 10 unocc 1.840647e-01 5.008695e+00 < Energy of MO: 11 unocc 1.860765e-01 5.063439e+00 < Energy of MO: 12 unocc 1.889766e-01 5.142356e+00 < Energy of MO: 13 unocc 1.950140e-01 5.306642e+00 > Energy of MO: 0 occ -1.235159e+00 -3.361065e+01 > Energy of MO: 1 occ -8.655461e-01 -2.355290e+01 > Energy of MO: 2 occ -5.570593e-01 -1.515847e+01 > Energy of MO: 3 occ -5.516560e-01 -1.501144e+01 > Energy of MO: 4 occ -4.786101e-01 -1.302375e+01 > Energy of MO: 5 occ -4.379498e-01 -1.191731e+01 > Energy of MO: 6 occ -4.317381e-01 -1.174828e+01 > Energy of MO: 7 unocc 1.524377e-01 4.148073e+00 > Energy of MO: 8 unocc 1.566119e-01 4.261661e+00 > Energy of MO: 9 unocc 1.686451e-01 4.589103e+00 > Energy of MO: 10 unocc 1.840739e-01 5.008946e+00 > Energy of MO: 11 unocc 1.860813e-01 5.063570e+00 > Energy of MO: 12 unocc 1.889786e-01 5.142412e+00 > Energy of MO: 13 unocc 1.950178e-01 5.306747e+00 < Electronic energy(SCF): -1.246039e+01 -3.390671e+02 > Electronic energy(SCF): -1.246038e+01 -3.390670e+02 < Core repulsion energy: 2.193084e+01 5.967733e+02 > Core repulsion energy: 2.193102e+01 5.967782e+02 < Total Dipole moment(SCF): -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 > Total Dipole moment(SCF): -1.942536e-02 -3.301905e-02 -1.350196e-02 4.061902e-02 -4.937435e-02 -8.392606e-02 -3.431856e-02 1.032433e-01 < Electronic Dipole moment(SCF): 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 > Electronic Dipole moment(SCF): 7.941351e-03 -2.174900e-02 5.220271e-04 2.315938e-02 2.018490e-02 -5.528046e-02 1.326861e-03 5.886528e-02 < Core Dipole moment: -2.763531e-02 -1.123473e-02 -1.413285e-02 3.301010e-02 -7.024196e-02 -2.855584e-02 -3.592213e-02 8.390333e-02 > Core Dipole moment: -2.736671e-02 -1.127004e-02 -1.402399e-02 3.275092e-02 -6.955925e-02 -2.864560e-02 -3.564543e-02 8.324456e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148278e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944833e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042941e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029924e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580181e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148472e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.499071e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945697e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.031011e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043074e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030086e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580120e-02 < Excitation energies: 1 2.908702e-01 7.915043e+00 7.073907e-01 (6 -> 7) < Excitation energies: 2 3.075722e-01 8.369531e+00 -6.083023e-01 (6 -> 11) < Excitation energies: 3 3.114245e-01 8.474359e+00 5.193729e-01 (5 -> 11) < Excitation energies: 4 3.126056e-01 8.506500e+00 6.439963e-01 (6 -> 12) > Excitation energies: 1 2.908882e-01 7.915534e+00 7.073297e-01 (6 -> 7) > Excitation energies: 2 3.075869e-01 8.369932e+00 -6.086239e-01 (6 -> 11) > Excitation energies: 3 3.114335e-01 8.474605e+00 5.199400e-01 (5 -> 11) > Excitation energies: 4 3.126164e-01 8.506792e+00 6.441893e-01 (6 -> 12) < Total dipole moment: 0 -1.958568e-02 -3.304924e-02 -1.353371e-02 4.073098e-02 -4.978185e-02 -8.400281e-02 -3.439926e-02 1.035278e-01 < Total dipole moment: 1 -1.755846e-02 -3.341626e-02 -2.191981e-02 4.365116e-02 -4.462917e-02 -8.493567e-02 -5.571462e-02 1.109502e-01 < Total dipole moment: 2 -3.225321e-02 -8.459850e-02 5.287938e-02 1.048494e-01 -8.197949e-02 -2.150280e-01 1.344060e-01 2.665007e-01 < Total dipole moment: 3 -5.256610e-02 -6.045033e-02 2.546606e-02 8.405925e-02 -1.336097e-01 -1.536495e-01 6.472829e-02 2.136573e-01 < Total dipole moment: 4 9.385194e-02 4.028683e-02 -1.039552e-02 1.026610e-01 2.385479e-01 1.023989e-01 -2.642279e-02 2.609383e-01 > Total dipole moment: 0 -1.942536e-02 -3.301905e-02 -1.350196e-02 4.061902e-02 -4.937435e-02 -8.392606e-02 -3.431856e-02 1.032433e-01 > Total dipole moment: 1 -1.742308e-02 -3.335906e-02 -2.186773e-02 4.352687e-02 -4.428507e-02 -8.479030e-02 -5.558223e-02 1.106343e-01 > Total dipole moment: 2 -3.224568e-02 -8.468446e-02 5.291499e-02 1.049344e-01 -8.196037e-02 -2.152465e-01 1.344965e-01 2.667168e-01 > Total dipole moment: 3 -5.276157e-02 -6.060444e-02 2.562803e-02 8.434144e-02 -1.341066e-01 -1.540412e-01 6.513997e-02 2.143746e-01 > Total dipole moment: 4 9.392797e-02 4.030754e-02 -1.048441e-02 1.027477e-01 2.387411e-01 1.024516e-01 -2.664872e-02 2.611586e-01 < Electronic dipole moment: 0 8.049624e-03 -2.181451e-02 5.991444e-04 2.326002e-02 2.046011e-02 -5.544697e-02 1.522873e-03 5.912108e-02 < Electronic dipole moment: 1 1.007685e-02 -2.218153e-02 -7.786963e-03 2.557733e-02 2.561279e-02 -5.637983e-02 -1.979249e-02 6.501110e-02 < Electronic dipole moment: 2 -4.617898e-03 -7.336378e-02 6.701223e-02 9.946963e-02 -1.173753e-02 -1.864722e-01 1.703281e-01 2.528266e-01 < Electronic dipole moment: 3 -2.493079e-02 -4.921561e-02 3.959891e-02 6.791019e-02 -6.336776e-02 -1.250936e-01 1.006504e-01 1.726105e-01 < Electronic dipole moment: 4 1.214872e-01 5.152156e-02 3.737326e-03 1.320136e-01 3.087898e-01 1.309548e-01 9.499337e-03 3.355452e-01 > Electronic dipole moment: 0 7.941351e-03 -2.174900e-02 5.220271e-04 2.315938e-02 2.018490e-02 -5.528046e-02 1.326861e-03 5.886528e-02 > Electronic dipole moment: 1 9.943628e-03 -2.208902e-02 -7.843742e-03 2.546222e-02 2.527419e-02 -5.614470e-02 -1.993681e-02 6.471853e-02 > Electronic dipole moment: 2 -4.878974e-03 -7.341442e-02 6.693898e-02 9.947013e-02 -1.240112e-02 -1.866009e-01 1.701419e-01 2.528279e-01 > Electronic dipole moment: 3 -2.539486e-02 -4.933440e-02 3.965202e-02 6.819871e-02 -6.454731e-02 -1.253956e-01 1.007854e-01 1.733439e-01 > Electronic dipole moment: 4 1.212947e-01 5.157758e-02 3.539574e-03 1.318529e-01 3.083004e-01 1.310972e-01 8.996702e-03 3.351366e-01 < Transition dipole moment: 0 -> 1 -6.412718e-01 -2.924594e-01 -6.161449e-02 7.075015e-01 -1.629951e+00 -7.433578e-01 -1.566085e-01 1.798290e+00 < Transition dipole moment: 0 -> 2 -7.644817e-02 -1.175539e-01 -1.421714e+00 1.428613e+00 -1.943119e-01 -2.987924e-01 -3.613638e+00 3.631173e+00 < Transition dipole moment: 0 -> 3 3.081371e-01 1.279501e+00 -1.738829e-01 1.327519e+00 7.832067e-01 3.252167e+00 -4.419663e-01 3.374217e+00 < Transition dipole moment: 0 -> 4 9.461220e-02 2.224878e-01 1.506548e-01 2.848669e-01 2.404803e-01 5.655076e-01 3.829264e-01 7.240596e-01 > Transition dipole moment: 0 -> 1 -6.409367e-01 -2.923637e-01 -6.111846e-02 7.071151e-01 -1.629099e+00 -7.431146e-01 -1.553477e-01 1.797308e+00 > Transition dipole moment: 0 -> 2 -7.657253e-02 -1.167411e-01 -1.421179e+00 1.428020e+00 -1.946280e-01 -2.967265e-01 -3.612278e+00 3.629666e+00 > Transition dipole moment: 0 -> 3 3.093471e-01 1.279012e+00 -1.724711e-01 1.327145e+00 7.862820e-01 3.250925e+00 -4.383778e-01 3.373267e+00 > Transition dipole moment: 0 -> 4 9.429567e-02 2.207968e-01 1.490298e-01 2.825823e-01 2.396757e-01 5.612095e-01 3.787961e-01 7.182528e-01 < Core kinetic: 9.442517e-05 2.569460e-03 < Core repulsion: 2.193084e+01 5.967733e+02 > Core kinetic: 7.968703e-05 2.168412e-03 > Core repulsion: 2.193102e+01 5.967782e+02 < (inc. core rep.): -1.216952e+01 -3.311521e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.309081e-07 9.004540e-06 > (inc. core rep.): -1.216949e+01 -3.311515e+02 > Total: -1.216942e+01 -3.311493e+02 > Error: 1.280936e-01 3.485633e+00 < Atom coordinates: 0 C 1.235586e-04 3.777025e-02 -1.161020e-06 6.538440e-05 1.998716e-02 -6.143854e-07 < Atom coordinates: 1 C 2.822743e+00 -2.833435e-02 3.779155e-03 1.493731e+00 -1.499389e-02 1.999843e-03 < Atom coordinates: 2 H -6.617272e-01 1.967924e+00 1.874236e-03 -3.501709e-01 1.041381e+00 9.918027e-04 < Atom coordinates: 3 H -6.958343e-01 -9.837351e-01 -1.738732e+00 -3.682196e-01 -5.205702e-01 -9.200973e-01 < Atom coordinates: 4 H -6.994626e-01 -9.843453e-01 1.703995e+00 -3.701397e-01 -5.208931e-01 9.017152e-01 < Atom coordinates: 5 H 3.499883e+00 9.828446e-01 -1.702385e+00 1.852058e+00 5.200989e-01 -9.008633e-01 < Atom coordinates: 6 H 3.458508e+00 9.904106e-01 1.719962e+00 1.830164e+00 5.241027e-01 9.101647e-01 < Atom coordinates: 7 H 3.515172e+00 -1.965955e+00 -3.724283e-06 1.860149e+00 -1.040339e+00 -1.970806e-06 > Atom coordinates: 0 C 3.719648e-05 3.777353e-02 -9.238951e-06 1.968353e-05 1.998889e-02 -4.889042e-06 > Atom coordinates: 1 C 2.822795e+00 -2.833318e-02 3.773488e-03 1.493759e+00 -1.499327e-02 1.996844e-03 > Atom coordinates: 2 H -6.615839e-01 1.967884e+00 1.907654e-03 -3.500951e-01 1.041359e+00 1.009487e-03 > Atom coordinates: 3 H -6.956908e-01 -9.837040e-01 -1.738585e+00 -3.681437e-01 -5.205537e-01 -9.200195e-01 > Atom coordinates: 4 H -6.992926e-01 -9.843460e-01 1.704014e+00 -3.700497e-01 -5.208934e-01 9.017254e-01 > Atom coordinates: 5 H 3.499859e+00 9.828197e-01 -1.702407e+00 1.852045e+00 5.200858e-01 -9.008748e-01 > Atom coordinates: 6 H 3.458482e+00 9.903844e-01 1.719942e+00 1.830150e+00 5.240889e-01 9.101542e-01 > Atom coordinates: 7 H 3.515171e+00 -1.965948e+00 2.204975e-06 1.860149e+00 -1.040335e+00 1.166822e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965605e-04 7.459748e-01 2.121215e-03 5.273571e-04 < Atom momenta: 0 C 7.848172e-03 -1.540687e-03 -7.377031e-05 6.539386e-01 -1.283757e-01 -6.146814e-03 < Atom momenta: 1 C -8.262003e-03 7.326123e-04 -1.882020e-05 -6.884206e-01 6.104396e-02 -1.568169e-03 < Atom momenta: 2 H -1.720300e-03 2.822440e-03 -8.250207e-05 -1.433417e-01 2.351761e-01 -6.874376e-03 < Atom momenta: 3 H -1.204286e-03 -7.060802e-04 -9.787779e-04 -1.003456e-01 -5.883321e-02 -8.155538e-02 < Atom momenta: 4 H -1.405845e-03 -9.362367e-04 1.159045e-03 -1.171402e-01 -7.801069e-02 9.657594e-02 < Atom momenta: 5 H 1.594939e-03 9.951414e-04 -1.642233e-03 1.328962e-01 8.291885e-02 -1.368369e-01 < Atom momenta: 6 H 1.648950e-03 1.033166e-03 1.656899e-03 1.373966e-01 8.608719e-02 1.380589e-01 < Atom momenta: 7 H 1.500373e-03 -2.400356e-03 -1.984112e-05 1.250166e-01 -2.000066e-01 -1.653235e-03 > Atom momenta: 0 C 5.107621e-03 -1.436864e-03 -3.307145e-04 4.255858e-01 -1.197248e-01 -2.755635e-02 > Atom momenta: 1 C -6.597283e-03 1.515475e-03 -1.989305e-04 -5.497099e-01 1.262749e-01 -1.657562e-02 > Atom momenta: 2 H -1.339240e-03 2.717420e-03 6.846372e-06 -1.115904e-01 2.264255e-01 5.704650e-04 > Atom momenta: 3 H -1.441830e-03 -1.369170e-03 -5.877425e-04 -1.201386e-01 -1.140843e-01 -4.897287e-02 > Atom momenta: 4 H -3.342320e-04 -9.384270e-04 1.211348e-03 -2.784944e-02 -7.819320e-02 1.009340e-01 > Atom momenta: 5 H 1.529056e-03 9.290022e-04 -1.700767e-03 1.274066e-01 7.740789e-02 -1.417142e-01 > Atom momenta: 6 H 1.578226e-03 9.636586e-04 1.604045e-03 1.315036e-01 8.029559e-02 1.336549e-01 > Atom momenta: 7 H 1.497682e-03 -2.381095e-03 -4.084807e-06 1.247924e-01 -1.984016e-01 -3.403612e-04 < Energy of MO: 0 occ -1.235090e+00 -3.360877e+01 < Energy of MO: 1 occ -8.654580e-01 -2.355050e+01 < Energy of MO: 2 occ -5.570212e-01 -1.515744e+01 < Energy of MO: 3 occ -5.516216e-01 -1.501051e+01 < Energy of MO: 4 occ -4.786421e-01 -1.302462e+01 < Energy of MO: 5 occ -4.378995e-01 -1.191595e+01 < Energy of MO: 6 occ -4.316896e-01 -1.174697e+01 < Energy of MO: 7 unocc 1.523929e-01 4.146856e+00 < Energy of MO: 8 unocc 1.565712e-01 4.260554e+00 < Energy of MO: 9 unocc 1.686634e-01 4.589603e+00 < Energy of MO: 10 unocc 1.840497e-01 5.008288e+00 < Energy of MO: 11 unocc 1.860559e-01 5.062878e+00 < Energy of MO: 12 unocc 1.889547e-01 5.141759e+00 < Energy of MO: 13 unocc 1.949795e-01 5.305703e+00 > Energy of MO: 0 occ -1.235091e+00 -3.360880e+01 > Energy of MO: 1 occ -8.654777e-01 -2.355104e+01 > Energy of MO: 2 occ -5.570309e-01 -1.515770e+01 > Energy of MO: 3 occ -5.516289e-01 -1.501071e+01 > Energy of MO: 4 occ -4.786159e-01 -1.302391e+01 > Energy of MO: 5 occ -4.379187e-01 -1.191647e+01 > Energy of MO: 6 occ -4.317087e-01 -1.174748e+01 > Energy of MO: 7 unocc 1.524115e-01 4.147362e+00 > Energy of MO: 8 unocc 1.565865e-01 4.260969e+00 > Energy of MO: 9 unocc 1.686487e-01 4.589201e+00 > Energy of MO: 10 unocc 1.840561e-01 5.008463e+00 > Energy of MO: 11 unocc 1.860634e-01 5.063082e+00 > Energy of MO: 12 unocc 1.889578e-01 5.141843e+00 > Energy of MO: 13 unocc 1.949830e-01 5.305800e+00 < Electronic energy(SCF): -1.246041e+01 -3.390676e+02 > Electronic energy(SCF): -1.246040e+01 -3.390675e+02 < Core repulsion energy: 2.192973e+01 5.967431e+02 > Core repulsion energy: 2.192991e+01 5.967480e+02 < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 > Total Dipole moment(SCF): -1.938344e-02 -3.291405e-02 -1.358938e-02 4.054286e-02 -4.926779e-02 -8.365919e-02 -3.454077e-02 1.030497e-01 < Electronic Dipole moment(SCF): 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 > Electronic Dipole moment(SCF): 7.887258e-03 -2.159893e-02 4.008721e-04 2.299746e-02 2.004741e-02 -5.489900e-02 1.018915e-03 5.845372e-02 < Core Dipole moment: -2.760630e-02 -1.117810e-02 -1.412636e-02 3.296380e-02 -7.016823e-02 -2.841191e-02 -3.590564e-02 8.378563e-02 > Core Dipole moment: -2.727069e-02 -1.131512e-02 -1.399025e-02 3.267185e-02 -6.931521e-02 -2.876018e-02 -3.555968e-02 8.304358e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164438e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148313e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 7.498775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 6.944687e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030773e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 7.042966e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 7.029948e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580354e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.164435e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.148537e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.499835e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.945970e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.030641e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.043013e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.030187e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.580075e-02 < Excitation energies: 1 2.908375e-01 7.914153e+00 7.073890e-01 (6 -> 7) < Excitation energies: 2 3.075503e-01 8.368938e+00 -6.088301e-01 (6 -> 11) < Excitation energies: 3 3.113991e-01 8.473668e+00 5.197035e-01 (5 -> 11) < Excitation energies: 4 3.125777e-01 8.505740e+00 6.444865e-01 (6 -> 12) > Excitation energies: 1 2.908583e-01 7.914720e+00 7.073468e-01 (6 -> 7) > Excitation energies: 2 3.075660e-01 8.369362e+00 -6.088420e-01 (6 -> 11) > Excitation energies: 3 3.114108e-01 8.473988e+00 5.198480e-01 (5 -> 11) > Excitation energies: 4 3.125894e-01 8.506059e+00 6.446326e-01 (6 -> 12) < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 1 -1.743712e-02 -3.332889e-02 -2.189616e-02 4.352367e-02 -4.432074e-02 -8.471360e-02 -5.565451e-02 1.106262e-01 < Total dipole moment: 2 -3.221536e-02 -8.449440e-02 5.303009e-02 1.048300e-01 -8.188330e-02 -2.147634e-01 1.347891e-01 2.664513e-01 < Total dipole moment: 3 -5.246909e-02 -6.038648e-02 2.552575e-02 8.397081e-02 -1.333632e-01 -1.534872e-01 6.488001e-02 2.134326e-01 < Total dipole moment: 4 9.373864e-02 4.029126e-02 -1.029906e-02 1.025494e-01 2.382599e-01 1.024102e-01 -2.617761e-02 2.606547e-01 > Total dipole moment: 0 -1.938344e-02 -3.291405e-02 -1.358938e-02 4.054286e-02 -4.926779e-02 -8.365919e-02 -3.454077e-02 1.030497e-01 > Total dipole moment: 1 -1.739707e-02 -3.324651e-02 -2.200058e-02 4.349728e-02 -4.421895e-02 -8.450421e-02 -5.591990e-02 1.105591e-01 > Total dipole moment: 2 -3.209861e-02 -8.442405e-02 5.291294e-02 1.046782e-01 -8.158655e-02 -2.145846e-01 1.344913e-01 2.660654e-01 > Total dipole moment: 3 -5.265948e-02 -6.037780e-02 2.549342e-02 8.407386e-02 -1.338471e-01 -1.534651e-01 6.479782e-02 2.136945e-01 > Total dipole moment: 4 9.370398e-02 4.027323e-02 -1.040469e-02 1.025213e-01 2.381718e-01 1.023644e-01 -2.644609e-02 2.605833e-01 < Electronic dipole moment: 0 8.108614e-03 -2.179037e-02 6.205832e-04 2.325844e-02 2.061005e-02 -5.538560e-02 1.577366e-03 5.911706e-02 < Electronic dipole moment: 1 1.016918e-02 -2.215078e-02 -7.769803e-03 2.558201e-02 2.584748e-02 -5.630168e-02 -1.974887e-02 6.502299e-02 < Electronic dipole moment: 2 -4.609062e-03 -7.331630e-02 6.715645e-02 9.953146e-02 -1.171507e-02 -1.863515e-01 1.706947e-01 2.529838e-01 < Electronic dipole moment: 3 -2.486279e-02 -4.920838e-02 3.965212e-02 6.791107e-02 -6.319493e-02 -1.250752e-01 1.007856e-01 1.726128e-01 < Electronic dipole moment: 4 1.213449e-01 5.146936e-02 3.827298e-03 1.318648e-01 3.084281e-01 1.308221e-01 9.728022e-03 3.351671e-01 > Electronic dipole moment: 0 7.887258e-03 -2.159893e-02 4.008721e-04 2.299746e-02 2.004741e-02 -5.489900e-02 1.018915e-03 5.845372e-02 > Electronic dipole moment: 1 9.873625e-03 -2.193138e-02 -8.010324e-03 2.535033e-02 2.509626e-02 -5.574402e-02 -2.036022e-02 6.443413e-02 > Electronic dipole moment: 2 -4.827916e-03 -7.310892e-02 6.690319e-02 9.921824e-02 -1.227134e-02 -1.858244e-01 1.700510e-01 2.521877e-01 > Electronic dipole moment: 3 -2.538879e-02 -4.906267e-02 3.948367e-02 6.790211e-02 -6.453187e-02 -1.247049e-01 1.003575e-01 1.725900e-01 > Electronic dipole moment: 4 1.209747e-01 5.158836e-02 3.585564e-03 1.315640e-01 3.074870e-01 1.311246e-01 9.113595e-03 3.344024e-01 < Transition dipole moment: 0 -> 1 -6.419542e-01 -2.921654e-01 -6.153257e-02 7.079916e-01 -1.631685e+00 -7.426104e-01 -1.564002e-01 1.799535e+00 < Transition dipole moment: 0 -> 2 -7.602240e-02 -1.175187e-01 -1.423270e+00 1.430135e+00 -1.932297e-01 -2.987028e-01 -3.617592e+00 3.635042e+00 < Transition dipole moment: 0 -> 3 3.063121e-01 1.281283e+00 -1.740896e-01 1.328842e+00 7.785678e-01 3.256698e+00 -4.424917e-01 3.377580e+00 < Transition dipole moment: 0 -> 4 9.440296e-02 2.239611e-01 1.521975e-01 2.867657e-01 2.399484e-01 5.692526e-01 3.868474e-01 7.288859e-01 > Transition dipole moment: 0 -> 1 -6.415650e-01 -2.921406e-01 -6.119099e-02 7.075988e-01 -1.630696e+00 -7.425474e-01 -1.555320e-01 1.798537e+00 > Transition dipole moment: 0 -> 2 -7.600493e-02 -1.168536e-01 -1.422570e+00 1.429384e+00 -1.931853e-01 -2.970122e-01 -3.615814e+00 3.633132e+00 > Transition dipole moment: 0 -> 3 3.076591e-01 1.280499e+00 -1.727216e-01 1.328218e+00 7.819917e-01 3.254704e+00 -4.390145e-01 3.375995e+00 > Transition dipole moment: 0 -> 4 9.421516e-02 2.229520e-01 1.501804e-01 2.848478e-01 2.394711e-01 5.666876e-01 3.817207e-01 7.240110e-01 < Core kinetic: 1.472130e-04 4.005902e-03 < Core repulsion: 2.192973e+01 5.967431e+02 > Core kinetic: 1.597616e-04 4.347368e-03 > Core repulsion: 2.192991e+01 5.967480e+02 < (inc. core rep.): -1.216957e+01 -3.311535e+02 < Total: -1.216942e+01 -3.311495e+02 < Error: 3.183379e-07 8.662485e-06 > (inc. core rep.): -1.216954e+01 -3.311528e+02 > Total: -1.216938e+01 -3.311484e+02 > Error: 1.280619e-01 3.484769e+00 < Atom coordinates: 0 C 1.930172e-04 3.775662e-02 -1.813996e-06 1.021403e-04 1.997994e-02 -9.599254e-07 < Atom coordinates: 1 C 2.822670e+00 -2.832787e-02 3.778989e-03 1.493692e+00 -1.499046e-02 1.999755e-03 < Atom coordinates: 2 H -6.619086e-01 1.968222e+00 1.865533e-03 -3.502670e-01 1.041538e+00 9.871977e-04 < Atom coordinates: 3 H -6.959613e-01 -9.838096e-01 -1.738835e+00 -3.682869e-01 -5.206096e-01 -9.201520e-01 < Atom coordinates: 4 H -6.996109e-01 -9.844440e-01 1.704117e+00 -3.702181e-01 -5.209453e-01 9.017799e-01 < Atom coordinates: 5 H 3.500052e+00 9.829495e-01 -1.702558e+00 1.852147e+00 5.201545e-01 -9.009549e-01 < Atom coordinates: 6 H 3.458682e+00 9.905196e-01 1.720137e+00 1.830256e+00 5.241604e-01 9.102572e-01 < Atom coordinates: 7 H 3.515331e+00 -1.966208e+00 -5.817348e-06 1.860233e+00 -1.040473e+00 -3.078408e-06 > Atom coordinates: 0 C 8.510308e-05 3.776072e-02 -1.191445e-05 4.503461e-05 1.998211e-02 -6.304856e-06 > Atom coordinates: 1 C 2.822735e+00 -2.831467e-02 3.771905e-03 1.493727e+00 -1.498348e-02 1.996006e-03 > Atom coordinates: 2 H -6.617297e-01 1.968172e+00 1.907341e-03 -3.501723e-01 1.041512e+00 1.009321e-03 > Atom coordinates: 3 H -6.958982e-01 -9.839106e-01 -1.738651e+00 -3.682535e-01 -5.206630e-01 -9.200547e-01 > Atom coordinates: 4 H -6.992824e-01 -9.844449e-01 1.704141e+00 -3.700443e-01 -5.209458e-01 9.017927e-01 > Atom coordinates: 5 H 3.500021e+00 9.829185e-01 -1.702585e+00 1.852131e+00 5.201380e-01 -9.009694e-01 > Atom coordinates: 6 H 3.458649e+00 9.904869e-01 1.720112e+00 1.830238e+00 5.241431e-01 9.102440e-01 > Atom coordinates: 7 H 3.515329e+00 -1.966199e+00 1.588129e-06 1.860232e+00 -1.040468e+00 8.404015e-07 < Center of Mass: 1.409688e+00 4.008517e-03 9.965586e-04 7.459748e-01 2.121216e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965611e-04 7.459748e-01 2.121215e-03 5.273574e-04 < Atom momenta: 0 C 9.805840e-03 -1.923712e-03 -9.220362e-05 8.170587e-01 -1.602908e-01 -7.682746e-03 < Atom momenta: 1 C -1.032287e-02 9.149926e-04 -2.343009e-05 -8.601399e-01 7.624056e-02 -1.952281e-03 < Atom momenta: 2 H -2.148219e-03 3.522607e-03 -1.030320e-04 -1.789975e-01 2.935166e-01 -8.585007e-03 < Atom momenta: 3 H -1.504317e-03 -8.811463e-04 -1.221245e-03 -1.253452e-01 -7.342036e-02 -1.017587e-01 < Atom momenta: 4 H -1.756074e-03 -1.168589e-03 1.446404e-03 -1.463226e-01 -9.737116e-02 1.205197e-01 < Atom momenta: 5 H 1.992226e-03 1.242055e-03 -2.049611e-03 1.659996e-01 1.034926e-01 -1.707812e-01 < Atom momenta: 6 H 2.059801e-03 1.289547e-03 2.067905e-03 1.716302e-01 1.074498e-01 1.723055e-01 < Atom momenta: 7 H 1.873617e-03 -2.995754e-03 -2.478577e-05 1.561166e-01 -2.496173e-01 -2.065242e-03 > Atom momenta: 0 C 7.068120e-03 -1.820204e-03 -3.494242e-04 5.889419e-01 -1.516661e-01 -2.911532e-02 > Atom momenta: 1 C -1.030729e-02 2.443290e-03 -2.037058e-04 -8.588411e-01 2.035839e-01 -1.697352e-02 > Atom momenta: 2 H -1.767763e-03 3.418681e-03 -1.355874e-05 -1.472966e-01 2.848571e-01 -1.129764e-03 > Atom momenta: 3 H -2.361607e-03 -2.290144e-03 -8.309286e-04 -1.967778e-01 -1.908232e-01 -6.923604e-02 > Atom momenta: 4 H -6.578236e-05 -1.171157e-03 1.499604e-03 -5.481229e-03 -9.758515e-02 1.249526e-01 > Atom momenta: 5 H 1.929830e-03 1.175994e-03 -2.108319e-03 1.608005e-01 9.798812e-02 -1.756729e-01 > Atom momenta: 6 H 3.633458e-03 1.220215e-03 2.015378e-03 3.027531e-01 1.016728e-01 1.679288e-01 > Atom momenta: 7 H 1.871030e-03 -2.976674e-03 -9.046459e-06 1.559011e-01 -2.480275e-01 -7.537844e-04 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_am1_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_am1_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error: 2.983706e-07 8.119141e-06 > Error: 2.983733e-07 8.119216e-06 < Error: 2.946161e-07 8.016975e-06 > Error: 2.946190e-07 8.017055e-06 < Error: 2.291961e-07 6.236794e-06 > Error: 2.291955e-07 6.236778e-06 < Error: 3.309081e-07 9.004540e-06 > Error: 3.309026e-07 9.004389e-06 < Total Dipole moment(SCF): -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 > Total Dipole moment(SCF): -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Total dipole moment: 0 -1.949768e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 > Total dipole moment: 0 -1.949769e-02 -3.296847e-02 -1.350578e-02 4.061386e-02 -4.955818e-02 -8.379751e-02 -3.432827e-02 1.032302e-01 < Error: 3.183379e-07 8.662485e-06 > Error: 3.183369e-07 8.662456e-06 ------------------------------------------- ---------- Test of PM3/HF ------------ ------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3.in > temp.dat command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3.in > temp.dat command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317328e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548090e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773188e+00 > Energy of MO: 0 occ -1.108069e+00 -3.015234e+01 > Energy of MO: 1 occ -5.120488e-01 -1.393367e+01 > Energy of MO: 2 occ -5.037530e-01 -1.370793e+01 > Energy of MO: 3 occ -4.950448e-01 -1.347096e+01 > Energy of MO: 4 unocc 1.583061e-01 4.307764e+00 > Energy of MO: 5 unocc 1.670769e-01 4.546430e+00 > Energy of MO: 6 unocc 1.712100e-01 4.658898e+00 > Energy of MO: 7 unocc 1.754198e-01 4.773455e+00 < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 > Electronic energy(SCF): -6.631612e+00 -1.804568e+02 < Total Dipole moment(SCF): 3.132567e-03 -7.965896e-03 -6.853233e-02 6.906482e-02 7.962192e-03 -2.024729e-02 -1.741918e-01 1.755453e-01 > Total Dipole moment(SCF): 7.236288e-03 -2.863342e-02 -6.858106e-02 7.466993e-02 1.839281e-02 -7.277891e-02 -1.743157e-01 1.897921e-01 < Electronic Dipole moment(SCF): 3.132473e-03 -7.965492e-03 -1.625462e-01 1.627714e-01 7.961953e-03 -2.024626e-02 -4.131513e-01 4.137237e-01 > Electronic Dipole moment(SCF): 7.236194e-03 -2.863302e-02 -1.625949e-01 1.652553e-01 1.839258e-02 -7.277788e-02 -4.132752e-01 4.200372e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070938e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721062e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094789e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649411e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.072119e-01 > Mulliken charge(SCF): 0 1 H 1.000000e+00 2.737622e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.110216e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.261760e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 2.611594e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3.in > temp.dat command: diff ch4_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3.in > temp.dat command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3.in > temp.dat command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3.in > temp.dat command: diff c2h6_pm3.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- ---------- Test of PM3/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3_directCIS_singlet.in > temp.dat command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 > Energy of MO: 0 occ -1.108069e+00 -3.015234e+01 > Energy of MO: 1 occ -5.120488e-01 -1.393367e+01 > Energy of MO: 2 occ -5.037530e-01 -1.370793e+01 > Energy of MO: 3 occ -4.950448e-01 -1.347096e+01 > Energy of MO: 4 unocc 1.583061e-01 4.307763e+00 > Energy of MO: 5 unocc 1.670768e-01 4.546429e+00 > Energy of MO: 6 unocc 1.712100e-01 4.658898e+00 > Energy of MO: 7 unocc 1.754198e-01 4.773454e+00 < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 > Electronic energy(SCF): -6.631612e+00 -1.804568e+02 < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 > Total Dipole moment(SCF): -2.250202e-04 -1.477703e-02 -6.858111e-02 7.015539e-02 -5.719443e-04 -3.755948e-02 -1.743158e-01 1.783173e-01 < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 > Electronic Dipole moment(SCF): -2.250202e-04 -1.477609e-02 -1.625950e-01 1.632652e-01 -5.719443e-04 -3.755709e-02 -4.132753e-01 4.149787e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.072120e-01 > Mulliken charge(SCF): 0 1 H 1.000000e+00 2.737615e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.110222e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.261766e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 2.611593e-02 < Excitation energies: 1 2.913751e-01 7.928783e+00 6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 8.534780e-01 (1 -> 4) < Excitation energies: 5 3.682928e-01 1.002184e+01 -7.454379e-01 (3 -> 6) < Excitation energies: 6 3.739780e-01 1.017654e+01 7.572917e-01 (3 -> 7) < Excitation energies: 7 3.811557e-01 1.037186e+01 7.485343e-01 (2 -> 7) < Excitation energies: 8 3.855238e-01 1.049072e+01 5.709500e-01 (2 -> 5) < Excitation energies: 9 3.958999e-01 1.077307e+01 5.457927e-01 (1 -> 6) < Excitation energies: 10 4.039948e-01 1.099335e+01 4.323351e-01 (3 -> 4) < Excitation energies: 11 4.095557e-01 1.114467e+01 5.292990e-01 (2 -> 6) < Excitation energies: 12 4.142463e-01 1.127230e+01 -4.426891e-01 (1 -> 7) < Excitation energies: 13 9.524866e-01 2.591869e+01 9.766059e-01 (0 -> 4) < Excitation energies: 14 9.624148e-01 2.618885e+01 9.724311e-01 (0 -> 5) < Excitation energies: 15 9.665275e-01 2.630076e+01 9.809125e-01 (0 -> 6) < Excitation energies: 16 9.702363e-01 2.640168e+01 9.854693e-01 (0 -> 7) > Excitation energies: 1 2.911977e-01 7.923955e+00 6.189003e-01 (3 -> 5) > Excitation energies: 2 3.117691e-01 8.483737e+00 -8.088155e-01 (3 -> 4) > Excitation energies: 3 3.171476e-01 8.630095e+00 8.079000e-01 (2 -> 4) > Excitation energies: 4 3.228618e-01 8.785586e+00 8.499627e-01 (1 -> 4) > Excitation energies: 5 3.680133e-01 1.001423e+01 -7.453683e-01 (3 -> 6) > Excitation energies: 6 3.739826e-01 1.017666e+01 7.570210e-01 (3 -> 7) > Excitation energies: 7 3.809072e-01 1.036510e+01 7.477145e-01 (2 -> 7) > Excitation energies: 8 3.853011e-01 1.048466e+01 5.617182e-01 (2 -> 5) > Excitation energies: 9 3.957994e-01 1.077034e+01 5.598998e-01 (1 -> 6) > Excitation energies: 10 4.037402e-01 1.098642e+01 4.361722e-01 (3 -> 4) > Excitation energies: 11 4.093085e-01 1.113794e+01 5.237291e-01 (2 -> 6) > Excitation energies: 12 4.139476e-01 1.126418e+01 -4.628033e-01 (1 -> 7) > Excitation energies: 13 9.517101e-01 2.589756e+01 9.784805e-01 (0 -> 4) > Excitation energies: 14 9.620011e-01 2.617759e+01 9.716841e-01 (0 -> 5) > Excitation energies: 15 9.659184e-01 2.628419e+01 9.781657e-01 (0 -> 6) > Excitation energies: 16 9.698297e-01 2.639062e+01 9.855179e-01 (0 -> 7) < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 < Total dipole moment: 5 3.423331e-02 2.034817e-02 -1.987610e-01 2.027113e-01 8.701241e-02 5.171990e-02 -5.052001e-01 5.152409e-01 < Total dipole moment: 6 -2.229819e-01 7.626924e-02 -1.319008e-01 2.700662e-01 -5.667636e-01 1.938571e-01 -3.352583e-01 6.864399e-01 < Total dipole moment: 7 1.952959e-01 -8.003375e-02 6.180346e-02 2.199217e-01 4.963927e-01 -2.034255e-01 1.570888e-01 5.589852e-01 < Total dipole moment: 8 9.154200e-02 1.302849e-02 -1.066315e-01 1.411380e-01 2.326766e-01 3.311511e-02 -2.710302e-01 3.587372e-01 < Total dipole moment: 9 -1.015956e-01 1.328544e-02 9.525163e-02 1.398966e-01 -2.582304e-01 3.376822e-02 2.421055e-01 3.555817e-01 < Total dipole moment: 10 4.551240e-03 -1.225303e-02 -1.408899e-01 1.414949e-01 1.156810e-02 -3.114409e-02 -3.581065e-01 3.596443e-01 < Total dipole moment: 11 -3.095539e-03 -5.728125e-03 2.564011e-02 2.645390e-02 -7.868076e-03 -1.455944e-02 6.517066e-02 6.723912e-02 < Total dipole moment: 12 -8.915367e-03 -2.156557e-02 9.435690e-02 9.719970e-02 -2.266061e-02 -5.481422e-02 2.398314e-01 2.470570e-01 < Total dipole moment: 13 3.372878e-02 -7.076459e-02 -2.354529e-01 2.481599e-01 8.573003e-02 -1.798657e-01 -5.984617e-01 6.307597e-01 < Total dipole moment: 14 5.110323e-02 3.342992e-02 2.376059e-02 6.552607e-02 1.298915e-01 8.497040e-02 6.039340e-02 1.665507e-01 < Total dipole moment: 15 -1.563058e-01 2.054166e-02 -1.397192e-01 2.106535e-01 -3.972897e-01 5.221170e-02 -3.551309e-01 5.354280e-01 < Total dipole moment: 16 9.377002e-02 -4.719335e-02 -2.049253e-01 2.302486e-01 2.383397e-01 -1.199535e-01 -5.208683e-01 5.852336e-01 > Total dipole moment: 0 -2.250202e-04 -1.477703e-02 -6.858111e-02 7.015539e-02 -5.719443e-04 -3.755948e-02 -1.743158e-01 1.783173e-01 > Total dipole moment: 1 -6.906724e-03 9.276895e-03 -7.470072e-02 7.559075e-02 -1.755514e-02 2.357952e-02 -1.898703e-01 1.921326e-01 > Total dipole moment: 2 -2.286331e-01 3.903070e-02 -4.050447e-01 4.667523e-01 -5.811276e-01 9.920617e-02 -1.029521e+00 1.186366e+00 > Total dipole moment: 3 4.872850e-01 -1.752579e-01 -1.185728e-01 5.312453e-01 1.238555e+00 -4.454613e-01 -3.013821e-01 1.350291e+00 > Total dipole moment: 4 -2.363045e-01 -5.044828e-03 8.856130e-02 2.524052e-01 -6.006263e-01 -1.282268e-02 2.251004e-01 6.415501e-01 > Total dipole moment: 5 4.204837e-02 1.425988e-02 -2.031485e-01 2.079440e-01 1.068763e-01 3.624500e-02 -5.163520e-01 5.285410e-01 > Total dipole moment: 6 -2.279688e-01 6.546582e-02 -1.296773e-01 2.703178e-01 -5.794389e-01 1.663976e-01 -3.296069e-01 6.870796e-01 > Total dipole moment: 7 2.000665e-01 -8.502835e-02 6.189644e-02 2.260256e-01 5.085184e-01 -2.161205e-01 1.573251e-01 5.745000e-01 > Total dipole moment: 8 9.628003e-02 2.082030e-03 -1.137765e-01 1.490613e-01 2.447195e-01 5.291994e-03 -2.891912e-01 3.788762e-01 > Total dipole moment: 9 -9.825896e-02 3.703672e-03 9.746290e-02 1.384469e-01 -2.497494e-01 9.413798e-03 2.477260e-01 3.518971e-01 > Total dipole moment: 10 1.631419e-03 -1.955019e-02 -1.362342e-01 1.376395e-01 4.146654e-03 -4.969164e-02 -3.462728e-01 3.498447e-01 > Total dipole moment: 11 -1.762289e-02 -1.061548e-02 2.688611e-02 3.385436e-02 -4.479292e-02 -2.698186e-02 6.833769e-02 8.604921e-02 > Total dipole moment: 12 -4.894771e-03 -3.273867e-02 9.174805e-02 9.753709e-02 -1.244127e-02 -8.321341e-02 2.332003e-01 2.479146e-01 > Total dipole moment: 13 7.550198e-03 -7.766033e-02 -2.317697e-01 2.445513e-01 1.919069e-02 -1.973929e-01 -5.890999e-01 6.215874e-01 > Total dipole moment: 14 3.733374e-02 1.444341e-02 1.364487e-02 4.229187e-02 9.489291e-02 3.671149e-02 3.468181e-02 1.074952e-01 > Total dipole moment: 15 -1.421760e-01 1.797115e-02 -1.343204e-01 1.964152e-01 -3.613753e-01 4.567811e-02 -3.414084e-01 4.992377e-01 > Total dipole moment: 16 8.607003e-02 -5.587850e-02 -2.045770e-01 2.288716e-01 2.187682e-01 -1.420290e-01 -5.199829e-01 5.817336e-01 < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 < Electronic dipole moment: 5 3.423331e-02 2.034911e-02 -2.927748e-01 2.954710e-01 8.701241e-02 5.172229e-02 -7.441595e-01 7.510125e-01 < Electronic dipole moment: 6 -2.229819e-01 7.627018e-02 -2.259146e-01 3.264590e-01 -5.667636e-01 1.938595e-01 -5.742178e-01 8.297762e-01 < Electronic dipole moment: 7 1.952959e-01 -8.003281e-02 -3.221041e-02 2.135023e-01 4.963927e-01 -2.034232e-01 -8.187071e-02 5.426688e-01 < Electronic dipole moment: 8 9.154200e-02 1.302943e-02 -2.006453e-01 2.209259e-01 2.326766e-01 3.311750e-02 -5.099897e-01 5.615377e-01 < Electronic dipole moment: 9 -1.015956e-01 1.328638e-02 1.237755e-03 1.024682e-01 -2.582304e-01 3.377061e-02 3.146060e-03 2.604482e-01 < Electronic dipole moment: 10 4.551240e-03 -1.225209e-02 -2.349038e-01 2.352671e-01 1.156810e-02 -3.114170e-02 -5.970659e-01 5.979894e-01 < Electronic dipole moment: 11 -3.095539e-03 -5.727185e-03 -6.837376e-02 6.868300e-02 -7.868076e-03 -1.455705e-02 -1.737888e-01 1.745748e-01 < Electronic dipole moment: 12 -8.915367e-03 -2.156463e-02 3.430259e-04 2.333741e-02 -2.266061e-02 -5.481183e-02 8.718850e-04 5.931779e-02 < Electronic dipole moment: 13 3.372878e-02 -7.076365e-02 -3.294668e-01 3.386643e-01 8.573003e-02 -1.798633e-01 -8.374212e-01 8.607989e-01 < Electronic dipole moment: 14 5.110323e-02 3.343086e-02 -7.025328e-02 9.308430e-02 1.298915e-01 8.497279e-02 -1.785661e-01 2.365967e-01 < Electronic dipole moment: 15 -1.563058e-01 2.054260e-02 -2.337331e-01 2.819302e-01 -3.972897e-01 5.221409e-02 -5.940903e-01 7.165953e-01 < Electronic dipole moment: 16 9.377002e-02 -4.719241e-02 -2.989392e-01 3.168352e-01 2.383397e-01 -1.199512e-01 -7.598277e-01 8.053150e-01 > Electronic dipole moment: 0 -2.250202e-04 -1.477609e-02 -1.625950e-01 1.632652e-01 -5.719443e-04 -3.755709e-02 -4.132753e-01 4.149787e-01 > Electronic dipole moment: 1 -6.906724e-03 9.277835e-03 -1.687146e-01 1.691106e-01 -1.755514e-02 2.358191e-02 -4.288298e-01 4.298363e-01 > Electronic dipole moment: 2 -2.286331e-01 3.903164e-02 -4.990586e-01 5.503236e-01 -5.811276e-01 9.920856e-02 -1.268481e+00 1.398783e+00 > Electronic dipole moment: 3 4.872850e-01 -1.752570e-01 -2.125867e-01 5.597810e-01 1.238555e+00 -4.454589e-01 -5.403415e-01 1.422822e+00 > Electronic dipole moment: 4 -2.363045e-01 -5.043888e-03 -5.452568e-03 2.364212e-01 -6.006263e-01 -1.282029e-02 -1.385905e-02 6.009229e-01 > Electronic dipole moment: 5 4.204837e-02 1.426082e-02 -2.971623e-01 3.004611e-01 1.068763e-01 3.624739e-02 -7.553115e-01 7.636962e-01 > Electronic dipole moment: 6 -2.279688e-01 6.546676e-02 -2.236912e-01 3.260267e-01 -5.794389e-01 1.664000e-01 -5.685663e-01 8.286773e-01 > Electronic dipole moment: 7 2.000665e-01 -8.502740e-02 -3.211744e-02 2.197448e-01 5.085184e-01 -2.161181e-01 -8.163440e-02 5.585357e-01 > Electronic dipole moment: 8 9.628003e-02 2.082970e-03 -2.077904e-01 2.290219e-01 2.447195e-01 5.294383e-03 -5.281507e-01 5.821158e-01 > Electronic dipole moment: 9 -9.825896e-02 3.704612e-03 3.449025e-03 9.838925e-02 -2.497494e-01 9.416187e-03 8.766548e-03 2.500806e-01 > Electronic dipole moment: 10 1.631419e-03 -1.954925e-02 -2.302480e-01 2.310822e-01 4.146654e-03 -4.968925e-02 -5.852323e-01 5.873526e-01 > Electronic dipole moment: 11 -1.762289e-02 -1.061454e-02 -6.712776e-02 7.020948e-02 -4.479292e-02 -2.697947e-02 -1.706218e-01 1.784547e-01 > Electronic dipole moment: 12 -4.894771e-03 -3.273773e-02 -2.265816e-03 3.317908e-02 -1.244127e-02 -8.321102e-02 -5.759131e-03 8.433283e-02 > Electronic dipole moment: 13 7.550198e-03 -7.765939e-02 -3.257836e-01 3.349969e-01 1.919069e-02 -1.973905e-01 -8.280594e-01 8.514773e-01 > Electronic dipole moment: 14 3.733374e-02 1.444435e-02 -8.036900e-02 8.978654e-02 9.489291e-02 3.671388e-02 -2.042777e-01 2.282147e-01 > Electronic dipole moment: 15 -1.421760e-01 1.797209e-02 -2.283343e-01 2.695803e-01 -3.613753e-01 4.568050e-02 -5.803679e-01 6.852049e-01 > Electronic dipole moment: 16 8.607003e-02 -5.587756e-02 -2.985908e-01 3.157322e-01 2.187682e-01 -1.420266e-01 -7.589424e-01 8.025114e-01 < Transition dipole moment: 0 -> 1 -9.631903e-03 6.368507e-03 -1.012227e-01 1.018792e-01 -2.448186e-02 1.618713e-02 -2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 2.256340e-01 -8.233474e-01 9.739749e-01 1.295160e+00 5.735046e-01 -2.092741e+00 2.475598e+00 3.291968e+00 < Transition dipole moment: 0 -> 5 -2.664628e-02 -1.395893e-02 -2.739973e-02 4.068933e-02 -6.772811e-02 -3.548008e-02 -6.964319e-02 1.034220e-01 < Transition dipole moment: 0 -> 6 7.473686e-03 6.617306e-02 -1.786957e-02 6.894963e-02 1.899622e-02 1.681952e-01 -4.541994e-02 1.752525e-01 < Transition dipole moment: 0 -> 7 -1.509227e-02 -1.328830e-02 1.770594e-02 2.679283e-02 -3.836072e-02 -3.377549e-02 4.500403e-02 6.810060e-02 < Transition dipole moment: 0 -> 8 -2.405941e-02 9.358000e-03 1.714597e-03 2.587213e-02 -6.115293e-02 2.378567e-02 4.358073e-03 6.576041e-02 < Transition dipole moment: 0 -> 9 1.278114e-03 2.522213e-02 -9.767428e-03 2.707752e-02 3.248642e-03 6.410828e-02 -2.482633e-02 6.882421e-02 < Transition dipole moment: 0 -> 10 -7.003567e-02 -1.331439e-01 -1.319828e-01 2.001293e-01 -1.780130e-01 -3.384181e-01 -3.354668e-01 5.086781e-01 < Transition dipole moment: 0 -> 11 1.296838e-01 -1.341542e-01 -4.959089e-02 1.930660e-01 3.296233e-01 -3.409860e-01 -1.260475e-01 4.907250e-01 < Transition dipole moment: 0 -> 12 1.135693e-01 5.120583e-02 -1.172487e-01 1.710769e-01 2.886644e-01 1.301523e-01 -2.980166e-01 4.348341e-01 < Transition dipole moment: 0 -> 13 -4.327721e-04 9.902347e-05 2.828274e-02 2.828622e-02 -1.099997e-03 2.516926e-04 7.188757e-02 7.189643e-02 < Transition dipole moment: 0 -> 14 -4.267860e-03 -2.970053e-02 -2.606393e-02 3.974499e-02 -1.084782e-02 -7.549122e-02 -6.624790e-02 1.010217e-01 < Transition dipole moment: 0 -> 15 -6.179393e-02 -4.796721e-03 -1.401570e-02 6.354477e-02 -1.570645e-01 -1.219205e-02 -3.562436e-02 1.615147e-01 < Transition dipole moment: 0 -> 16 -1.167652e-02 5.795673e-02 -6.328220e-02 8.660231e-02 -2.967875e-02 1.473113e-01 -1.608473e-01 2.201212e-01 > Transition dipole moment: 0 -> 1 9.047771e-03 5.893924e-03 -1.018370e-01 1.024079e-01 2.299714e-02 1.498086e-02 -2.588439e-01 2.602950e-01 > Transition dipole moment: 0 -> 2 2.645526e-01 -8.543933e-01 -7.600600e-01 1.173741e+00 6.724259e-01 -2.171652e+00 -1.931880e+00 2.983352e+00 > Transition dipole moment: 0 -> 3 1.192305e+00 3.271852e-01 5.043977e-02 1.237411e+00 3.030537e+00 8.316220e-01 1.282051e-01 3.145185e+00 > Transition dipole moment: 0 -> 4 1.959954e-01 -8.288820e-01 9.751548e-01 1.294753e+00 4.981708e-01 -2.106808e+00 2.478597e+00 3.290936e+00 > Transition dipole moment: 0 -> 5 -2.623413e-02 -1.057520e-02 -2.353543e-02 3.679648e-02 -6.668051e-02 -2.687949e-02 -5.982112e-02 9.352734e-02 > Transition dipole moment: 0 -> 6 7.135608e-03 6.561760e-02 -1.917666e-02 6.873376e-02 1.813691e-02 1.667833e-01 -4.874222e-02 1.747038e-01 > Transition dipole moment: 0 -> 7 -1.491806e-02 -1.617484e-02 2.108690e-02 3.047674e-02 -3.791794e-02 -4.111234e-02 5.359758e-02 7.746415e-02 > Transition dipole moment: 0 -> 8 -2.415244e-02 5.866946e-03 -1.063521e-03 2.487755e-02 -6.138939e-02 1.491229e-02 -2.703200e-03 6.323244e-02 > Transition dipole moment: 0 -> 9 1.207198e-03 2.744524e-02 -1.140665e-02 2.974576e-02 3.068393e-03 6.975886e-02 -2.899282e-02 7.560620e-02 > Transition dipole moment: 0 -> 10 -6.914721e-02 -1.333205e-01 -1.346394e-01 2.017014e-01 -1.757547e-01 -3.388670e-01 -3.422193e-01 5.126740e-01 > Transition dipole moment: 0 -> 11 1.267901e-01 -1.374727e-01 -4.551403e-02 1.924734e-01 3.222684e-01 -3.494208e-01 -1.156852e-01 4.892186e-01 > Transition dipole moment: 0 -> 12 1.181942e-01 4.862853e-02 -1.188768e-01 1.745460e-01 3.004198e-01 1.236014e-01 -3.021548e-01 4.436518e-01 > Transition dipole moment: 0 -> 13 1.175309e-03 4.394468e-04 2.807534e-02 2.810337e-02 2.987339e-03 1.116963e-03 7.136042e-02 7.143166e-02 > Transition dipole moment: 0 -> 14 -4.091404e-03 -3.002612e-02 -2.595791e-02 3.990139e-02 -1.039931e-02 -7.631881e-02 -6.597843e-02 1.014192e-01 > Transition dipole moment: 0 -> 15 -5.971130e-02 -3.054140e-03 -1.496530e-02 6.163382e-02 -1.517710e-01 -7.762852e-03 -3.803801e-02 1.566576e-01 > Transition dipole moment: 0 -> 16 -1.157842e-02 5.819001e-02 -6.345723e-02 8.687323e-02 -2.942940e-02 1.479043e-01 -1.612922e-01 2.208098e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3_directCIS_singlet.in > temp.dat command: diff ch4_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet.in > temp.dat command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet.in > temp.dat command: diff c2h6_pm3_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- ---------- Test of PM3/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> CH4 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < ch4_pm3_davidsonCIS_singlet.in > temp.dat command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.108464e+00 -3.016308e+01 < Energy of MO: 1 occ -5.120541e-01 -1.393381e+01 < Energy of MO: 2 occ -5.040072e-01 -1.371484e+01 < Energy of MO: 3 occ -4.950494e-01 -1.347109e+01 < Energy of MO: 4 unocc 1.586576e-01 4.317327e+00 < Energy of MO: 5 unocc 1.671379e-01 4.548089e+00 < Energy of MO: 6 unocc 1.714483e-01 4.665382e+00 < Energy of MO: 7 unocc 1.754100e-01 4.773187e+00 > Energy of MO: 0 occ -1.108069e+00 -3.015234e+01 > Energy of MO: 1 occ -5.120488e-01 -1.393367e+01 > Energy of MO: 2 occ -5.037530e-01 -1.370793e+01 > Energy of MO: 3 occ -4.950448e-01 -1.347096e+01 > Energy of MO: 4 unocc 1.583061e-01 4.307763e+00 > Energy of MO: 5 unocc 1.670768e-01 4.546429e+00 > Energy of MO: 6 unocc 1.712100e-01 4.658898e+00 > Energy of MO: 7 unocc 1.754198e-01 4.773454e+00 < Electronic energy(SCF): -6.632910e+00 -1.804921e+02 > Electronic energy(SCF): -6.631612e+00 -1.804568e+02 < Total Dipole moment(SCF): 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 > Total Dipole moment(SCF): -2.250202e-04 -1.477703e-02 -6.858111e-02 7.015539e-02 -5.719443e-04 -3.755948e-02 -1.743158e-01 1.783173e-01 < Electronic Dipole moment(SCF): 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 > Electronic Dipole moment(SCF): -2.250202e-04 -1.477609e-02 -1.625950e-01 1.632652e-01 -5.719443e-04 -3.755709e-02 -4.132753e-01 4.149787e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.070939e-01 < Mulliken charge(SCF): 0 1 H 1.000000e+00 2.721055e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.094795e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.244126e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.649410e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.072120e-01 > Mulliken charge(SCF): 0 1 H 1.000000e+00 2.737615e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 2.110222e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.261766e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 2.611593e-02 < Excitation energies: 1 2.913751e-01 7.928783e+00 -6.180865e-01 (3 -> 5) < Excitation energies: 2 3.119333e-01 8.488205e+00 -8.064884e-01 (3 -> 4) < Excitation energies: 3 3.179904e-01 8.653029e+00 7.959224e-01 (2 -> 4) < Excitation energies: 4 3.230216e-01 8.789935e+00 -8.534780e-01 (1 -> 4) > Excitation energies: 1 2.911977e-01 7.923955e+00 6.189003e-01 (3 -> 5) > Excitation energies: 2 3.117691e-01 8.483737e+00 -8.088155e-01 (3 -> 4) > Excitation energies: 3 3.171476e-01 8.630095e+00 8.079000e-01 (2 -> 4) > Excitation energies: 4 3.228618e-01 8.785586e+00 -8.499627e-01 (1 -> 4) < Total dipole moment: 0 3.257989e-03 -8.196636e-03 -6.853238e-02 6.909765e-02 8.280984e-03 -2.083378e-02 -1.741920e-01 1.756288e-01 < Total dipole moment: 1 -1.413817e-02 1.958150e-02 -7.351000e-02 7.737599e-02 -3.593566e-02 4.977122e-02 -1.868438e-01 1.966702e-01 < Total dipole moment: 2 -2.153516e-01 4.519035e-02 -4.095794e-01 4.649449e-01 -5.473693e-01 1.148624e-01 -1.041047e+00 1.181772e+00 < Total dipole moment: 3 4.980394e-01 -1.696974e-01 -1.088040e-01 5.372883e-01 1.265890e+00 -4.313278e-01 -2.765523e-01 1.365651e+00 < Total dipole moment: 4 -2.147200e-01 1.628293e-03 7.871369e-02 2.286989e-01 -5.457640e-01 4.138710e-03 2.000703e-01 5.812947e-01 > Total dipole moment: 0 -2.250202e-04 -1.477703e-02 -6.858111e-02 7.015539e-02 -5.719443e-04 -3.755948e-02 -1.743158e-01 1.783173e-01 > Total dipole moment: 1 -6.906724e-03 9.276895e-03 -7.470072e-02 7.559075e-02 -1.755514e-02 2.357952e-02 -1.898703e-01 1.921326e-01 > Total dipole moment: 2 -2.286331e-01 3.903070e-02 -4.050447e-01 4.667523e-01 -5.811276e-01 9.920617e-02 -1.029521e+00 1.186366e+00 > Total dipole moment: 3 4.872850e-01 -1.752579e-01 -1.185728e-01 5.312453e-01 1.238555e+00 -4.454613e-01 -3.013821e-01 1.350291e+00 > Total dipole moment: 4 -2.363045e-01 -5.044828e-03 8.856130e-02 2.524052e-01 -6.006263e-01 -1.282268e-02 2.251004e-01 6.415501e-01 < Electronic dipole moment: 0 3.257989e-03 -8.195696e-03 -1.625462e-01 1.627853e-01 8.280984e-03 -2.083139e-02 -4.131514e-01 4.137591e-01 < Electronic dipole moment: 1 -1.413817e-02 1.958244e-02 -1.675239e-01 1.692560e-01 -3.593566e-02 4.977361e-02 -4.258033e-01 4.302060e-01 < Electronic dipole moment: 2 -2.153516e-01 4.519129e-02 -5.035933e-01 5.495678e-01 -5.473693e-01 1.148648e-01 -1.280007e+00 1.396862e+00 < Electronic dipole moment: 3 4.980394e-01 -1.696964e-01 -2.028179e-01 5.638929e-01 1.265890e+00 -4.313254e-01 -5.155117e-01 1.433273e+00 < Electronic dipole moment: 4 -2.147200e-01 1.629234e-03 -1.530018e-02 2.152706e-01 -5.457640e-01 4.141100e-03 -3.888919e-02 5.471634e-01 > Electronic dipole moment: 0 -2.250202e-04 -1.477609e-02 -1.625950e-01 1.632652e-01 -5.719443e-04 -3.755709e-02 -4.132753e-01 4.149787e-01 > Electronic dipole moment: 1 -6.906724e-03 9.277835e-03 -1.687146e-01 1.691106e-01 -1.755514e-02 2.358191e-02 -4.288298e-01 4.298363e-01 > Electronic dipole moment: 2 -2.286331e-01 3.903164e-02 -4.990586e-01 5.503236e-01 -5.811276e-01 9.920856e-02 -1.268481e+00 1.398783e+00 > Electronic dipole moment: 3 4.872850e-01 -1.752570e-01 -2.125867e-01 5.597810e-01 1.238555e+00 -4.454589e-01 -5.403415e-01 1.422822e+00 > Electronic dipole moment: 4 -2.363045e-01 -5.043888e-03 -5.452568e-03 2.364212e-01 -6.006263e-01 -1.282029e-02 -1.385905e-02 6.009229e-01 < Transition dipole moment: 0 -> 1 9.631903e-03 -6.368507e-03 1.012227e-01 1.018792e-01 2.448186e-02 -1.618713e-02 2.572826e-01 2.589512e-01 < Transition dipole moment: 0 -> 2 2.335171e-01 -8.610199e-01 -7.636609e-01 1.174335e+00 5.935414e-01 -2.188495e+00 -1.941033e+00 2.984863e+00 < Transition dipole moment: 0 -> 3 1.192594e+00 3.245526e-01 5.684314e-03 1.235980e+00 3.031271e+00 8.249305e-01 1.444809e-02 3.141548e+00 < Transition dipole moment: 0 -> 4 -2.256340e-01 8.233474e-01 -9.739749e-01 1.295160e+00 -5.735046e-01 2.092741e+00 -2.475598e+00 3.291968e+00 > Transition dipole moment: 0 -> 1 9.047771e-03 5.893924e-03 -1.018370e-01 1.024079e-01 2.299714e-02 1.498086e-02 -2.588439e-01 2.602950e-01 > Transition dipole moment: 0 -> 2 2.645526e-01 -8.543933e-01 -7.600600e-01 1.173741e+00 6.724259e-01 -2.171652e+00 -1.931880e+00 2.983352e+00 > Transition dipole moment: 0 -> 3 1.192305e+00 3.271852e-01 5.043977e-02 1.237411e+00 3.030537e+00 8.316220e-01 1.282051e-01 3.145185e+00 > Transition dipole moment: 0 -> 4 -1.959954e-01 8.288820e-01 -9.751548e-01 1.294753e+00 -4.981708e-01 2.106808e+00 -2.478597e+00 3.290936e+00 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds ch4_pm3_davidsonCIS_singlet.in > temp.dat command: diff ch4_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > ------------------------------------------------ ---------- Test of PM3/HF-Force -------------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_force.in > temp.dat command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 2.012719e-10 5.476931e-09 > Error: 2.012115e-10 5.475287e-09 < Error: 8.029879e-10 2.185059e-08 > Error: 8.029986e-10 2.185088e-08 < Error: 1.819158e-09 4.950221e-08 > Error: 1.819076e-09 4.949999e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230396e-09 8.790424e-08 < Error: 5.011284e-09 1.363651e-07 > Error: 5.011241e-09 1.363639e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_force.in > temp.dat command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -1.315813e+00 -3.580537e+01 > Energy of MO: 1 occ -7.880373e-01 -2.144376e+01 > Energy of MO: 2 occ -5.392292e-01 -1.467329e+01 > Energy of MO: 3 occ -5.334021e-01 -1.451473e+01 > Energy of MO: 4 occ -4.693122e-01 -1.277074e+01 > Energy of MO: 5 occ -4.632874e-01 -1.260679e+01 > Energy of MO: 6 occ -4.013454e-01 -1.092125e+01 > Energy of MO: 7 unocc 2.855173e-02 7.769383e-01 > Energy of MO: 8 unocc 1.366979e-01 3.719770e+00 > Energy of MO: 9 unocc 1.458133e-01 3.967813e+00 > Energy of MO: 10 unocc 1.525048e-01 4.149900e+00 > Energy of MO: 11 unocc 1.733366e-01 4.716768e+00 > Energy of MO: 12 unocc 1.775955e-01 4.832659e+00 > Energy of MO: 13 unocc 2.118981e-01 5.766088e+00 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): -1.193585e+01 -3.247937e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): -1.095075e+00 -3.084178e-02 -1.722072e-02 1.095644e+00 -2.783403e+00 -7.839199e-02 -4.377072e-02 2.784851e+00 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): -1.067388e+00 -1.950619e-02 -3.076323e-03 1.067571e+00 -2.713030e+00 -4.957980e-02 -7.819236e-03 2.713494e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 8.794343e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.421597e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.439490e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 4.257726e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 4.237031e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.766059e-03 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.653473e-03 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.454244e-03 < (inc. core rep.): -1.212596e+01 -3.299667e+02 < Total: -1.212596e+01 -3.299667e+02 > (inc. core rep.): -1.193585e+01 -3.247937e+02 > Total: -1.193585e+01 -3.247937e+02 < Energy of MO: 0 occ -1.267348e+00 -3.448656e+01 < Energy of MO: 1 occ -8.274465e-01 -2.251615e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990221e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968121e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991243e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540662e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 0 occ -1.267342e+00 -3.448641e+01 > Energy of MO: 1 occ -8.274432e-01 -2.251606e+01 > Energy of MO: 2 occ -5.676795e-01 -1.544747e+01 > Energy of MO: 3 occ -5.623201e-01 -1.530163e+01 > Energy of MO: 4 occ -4.990222e-01 -1.357919e+01 > Energy of MO: 5 occ -4.428081e-01 -1.204952e+01 > Energy of MO: 6 occ -4.364717e-01 -1.187709e+01 > Energy of MO: 7 unocc 1.458267e-01 3.968179e+00 > Energy of MO: 8 unocc 1.466717e-01 3.991171e+00 > Energy of MO: 9 unocc 1.509546e-01 4.107718e+00 > Energy of MO: 10 unocc 1.540622e-01 4.192279e+00 > Energy of MO: 11 unocc 1.736402e-01 4.725028e+00 > Energy of MO: 12 unocc 1.783148e-01 4.852232e+00 > Energy of MO: 13 unocc 1.840254e-01 5.007625e+00 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185484e+01 5.947051e+02 < Total Dipole moment(SCF): -1.755173e-02 -3.269115e-02 -1.362974e-02 3.952903e-02 -4.461205e-02 -8.309264e-02 -3.464336e-02 1.004728e-01 > Total Dipole moment(SCF): -1.726236e-02 -3.257163e-02 -1.365631e-02 3.931151e-02 -4.387655e-02 -8.278883e-02 -3.471089e-02 9.991991e-02 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136519e-02 5.093971e-04 2.365111e-02 2.575130e-02 -5.430492e-02 1.294759e-03 6.011514e-02 > Electronic Dipole moment(SCF): 1.036045e-02 -2.124689e-02 5.412596e-04 2.364450e-02 2.633365e-02 -5.400422e-02 1.375745e-03 6.009834e-02 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308390e-02 -7.036335e-02 -2.878773e-02 -3.593811e-02 8.409092e-02 > Core Dipole moment: -2.762281e-02 -1.132473e-02 -1.419757e-02 3.305814e-02 -7.021020e-02 -2.878461e-02 -3.608664e-02 8.402542e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174060e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677078e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744795e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752786e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744364e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174094e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159706e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160629e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677137e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744756e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752959e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744789e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257732e-02 < Core kinetic: 1.281139e-06 3.486183e-05 < Core repulsion: 2.185491e+01 5.947072e+02 > Core kinetic: 1.396624e-05 3.800437e-04 > Core repulsion: 2.185484e+01 5.947051e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 2.012719e-10 5.476931e-09 > Total: -1.212595e+01 -3.299664e+02 > Error: 1.900930e-01 5.172736e+00 < Atom coordinates: 0 C -4.640362e-07 3.779167e-02 -6.709531e-07 -2.455574e-07 1.999849e-02 -3.550531e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000003e-03 < Atom coordinates: 2 H -6.614141e-01 1.967402e+00 1.889523e-03 -3.500052e-01 1.041104e+00 9.998925e-04 < Atom coordinates: 3 H -6.956087e-01 -9.835896e-01 -1.738528e+00 -3.681003e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992018e-01 -9.841608e-01 1.703765e+00 -3.700017e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199966e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902095e-01 1.719641e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.471440e-07 1.860003e+00 -1.040101e+00 3.424538e-07 > Atom coordinates: 0 C -3.037771e-06 3.779152e-02 6.749729e-06 -1.607519e-06 1.999841e-02 3.571803e-06 > Atom coordinates: 1 C 2.822868e+00 -2.834426e-02 3.779416e-03 1.493797e+00 -1.499914e-02 1.999981e-03 > Atom coordinates: 2 H -6.614078e-01 1.967402e+00 1.889545e-03 -3.500019e-01 1.041104e+00 9.999041e-04 > Atom coordinates: 3 H -6.956023e-01 -9.835897e-01 -1.738416e+00 -3.680969e-01 -5.204932e-01 -9.199300e-01 > Atom coordinates: 4 H -6.991954e-01 -9.841609e-01 1.703765e+00 -3.699983e-01 -5.207955e-01 9.015935e-01 > Atom coordinates: 5 H 3.499612e+00 9.826527e-01 -1.702270e+00 1.851915e+00 5.199974e-01 -9.008024e-01 > Atom coordinates: 6 H 3.458229e+00 9.902111e-01 1.719644e+00 1.830016e+00 5.239971e-01 9.099963e-01 > Atom coordinates: 7 H 3.514923e+00 -1.965507e+00 8.904929e-07 1.860017e+00 -1.040101e+00 4.712285e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965573e-04 7.459748e-01 2.121214e-03 5.273554e-04 < Atom momenta: 0 C -1.179384e-04 -7.261023e-04 -1.705218e-04 -9.827066e-03 -6.050152e-02 -1.420850e-02 < Atom momenta: 1 C -5.509513e-06 4.173238e-04 1.676903e-06 -4.590730e-04 3.477296e-02 1.397257e-04 < Atom momenta: 2 H -2.114388e-04 1.669333e-04 -4.331814e-06 -1.761786e-02 1.390949e-02 -3.609427e-04 < Atom momenta: 3 H -1.064211e-05 2.738355e-04 4.206231e-04 -8.867395e-04 2.281699e-02 3.504787e-02 < Atom momenta: 4 H -6.685366e-05 1.831729e-04 -2.676615e-04 -5.570494e-03 1.526264e-02 -2.230255e-02 < Atom momenta: 5 H 1.147073e-04 -1.353128e-04 2.053364e-04 9.557837e-03 -1.127476e-02 1.710938e-02 < Atom momenta: 6 H 1.584099e-04 -1.487813e-04 -1.989201e-04 1.319930e-02 -1.239701e-02 -1.657476e-02 < Atom momenta: 7 H 1.392653e-04 -3.106912e-05 1.379886e-05 1.160410e-02 -2.588793e-03 1.149772e-03 > Atom momenta: 0 C -4.449289e-04 -7.442194e-04 7.728065e-04 -3.707312e-02 -6.201111e-02 6.439308e-02 > Atom momenta: 1 C -6.449878e-04 4.161083e-04 -4.281072e-06 -5.374276e-02 3.467168e-02 -3.567147e-04 > Atom momenta: 2 H -1.446205e-04 1.708601e-04 -4.092239e-06 -1.205031e-02 1.423670e-02 -3.409805e-04 > Atom momenta: 3 H 5.799218e-05 2.728607e-04 1.619733e-03 4.832122e-03 2.273576e-02 1.349621e-01 > Atom momenta: 4 H 1.785265e-06 1.818333e-04 -2.656644e-04 1.487549e-04 1.515102e-02 -2.213614e-02 > Atom momenta: 5 H 3.602015e-04 -1.203879e-04 -1.960614e-03 3.001332e-02 -1.003117e-02 -1.633656e-01 > Atom momenta: 6 H 3.979401e-04 -1.319239e-04 -1.742773e-04 3.315783e-02 -1.099239e-02 -1.452143e-02 > Atom momenta: 7 H 4.166183e-04 -4.513122e-05 1.638948e-05 3.471417e-02 -3.760500e-03 1.365632e-03 < Energy of MO: 0 occ -1.267351e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274536e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676798e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623240e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990243e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428101e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458265e-01 3.968174e+00 < Energy of MO: 8 unocc 1.466778e-01 3.991338e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107727e+00 < Energy of MO: 10 unocc 1.540690e-01 4.192463e+00 < Energy of MO: 11 unocc 1.736408e-01 4.725044e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852373e+00 < Energy of MO: 13 unocc 1.840249e-01 5.007614e+00 > Energy of MO: 0 occ -1.267341e+00 -3.448637e+01 > Energy of MO: 1 occ -8.274474e-01 -2.251617e+01 > Energy of MO: 2 occ -5.676756e-01 -1.544736e+01 > Energy of MO: 3 occ -5.623216e-01 -1.530167e+01 > Energy of MO: 4 occ -4.990250e-01 -1.357927e+01 > Energy of MO: 5 occ -4.428053e-01 -1.204944e+01 > Energy of MO: 6 occ -4.364749e-01 -1.187718e+01 > Energy of MO: 7 unocc 1.458302e-01 3.968274e+00 > Energy of MO: 8 unocc 1.466721e-01 3.991183e+00 > Energy of MO: 9 unocc 1.509541e-01 4.107702e+00 > Energy of MO: 10 unocc 1.540608e-01 4.192240e+00 > Energy of MO: 11 unocc 1.736413e-01 4.725059e+00 > Energy of MO: 12 unocc 1.783168e-01 4.852285e+00 > Energy of MO: 13 unocc 1.840225e-01 5.007547e+00 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.185482e+01 5.947048e+02 < Total Dipole moment(SCF): -1.752109e-02 -3.265970e-02 -1.361395e-02 3.948397e-02 -4.453417e-02 -8.301270e-02 -3.460321e-02 1.003583e-01 > Total Dipole moment(SCF): -1.694332e-02 -3.242622e-02 -1.366966e-02 3.905631e-02 -4.306564e-02 -8.241924e-02 -3.474481e-02 9.927126e-02 < Electronic Dipole moment(SCF): 1.015044e-02 -2.136260e-02 5.094084e-04 2.365696e-02 2.579984e-02 -5.429833e-02 1.294787e-03 6.013001e-02 > Electronic Dipole moment(SCF): 1.060774e-02 -2.113153e-02 5.705337e-04 2.365145e-02 2.696220e-02 -5.371100e-02 1.450152e-03 6.011601e-02 < Core Dipole moment: -2.767153e-02 -1.129710e-02 -1.412336e-02 3.305763e-02 -7.033402e-02 -2.871436e-02 -3.589800e-02 8.402413e-02 > Core Dipole moment: -2.755107e-02 -1.129469e-02 -1.424019e-02 3.300628e-02 -7.002784e-02 -2.870824e-02 -3.619496e-02 8.389360e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174053e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159623e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160254e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677019e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744744e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752639e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744225e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257880e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174008e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159701e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160569e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676862e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744410e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.753009e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744892e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257350e-02 < Core kinetic: 5.121469e-06 1.393634e-04 < Core repulsion: 2.185498e+01 5.947090e+02 > Core kinetic: 1.826571e-05 4.970392e-04 > Core repulsion: 2.185482e+01 5.947048e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 8.029879e-10 2.185059e-08 > Total: -1.212595e+01 -3.299664e+02 > Error: 1.900930e-01 5.172736e+00 < Atom coordinates: 0 C -1.855946e-06 3.778310e-02 -2.683427e-06 -9.821242e-07 1.999395e-02 -1.420008e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614438e-01 1.967425e+00 1.888914e-03 -3.500210e-01 1.041117e+00 9.995700e-04 < Atom coordinates: 3 H -6.956102e-01 -9.835511e-01 -1.738469e+00 -3.681011e-01 -5.204728e-01 -9.199582e-01 < Atom coordinates: 4 H -6.992112e-01 -9.841350e-01 1.703727e+00 -3.700066e-01 -5.207818e-01 9.015734e-01 < Atom coordinates: 5 H 3.499605e+00 9.826322e-01 -1.702038e+00 1.851911e+00 5.199866e-01 -9.006796e-01 < Atom coordinates: 6 H 3.458229e+00 9.901886e-01 1.719613e+00 1.830016e+00 5.239852e-01 9.099803e-01 < Atom coordinates: 7 H 3.514917e+00 -1.965510e+00 2.588474e-06 1.860014e+00 -1.040103e+00 1.369762e-06 > Atom coordinates: 0 C -7.001653e-06 3.778281e-02 1.216132e-05 -3.705115e-06 1.999380e-02 6.435492e-06 > Atom coordinates: 1 C 2.822863e+00 -2.833934e-02 3.779385e-03 1.493795e+00 -1.499653e-02 1.999964e-03 > Atom coordinates: 2 H -6.614313e-01 1.967426e+00 1.888959e-03 -3.500144e-01 1.041117e+00 9.995938e-04 > Atom coordinates: 3 H -6.955973e-01 -9.835513e-01 -1.738244e+00 -3.680942e-01 -5.204729e-01 -9.198392e-01 > Atom coordinates: 4 H -6.991983e-01 -9.841353e-01 1.703727e+00 -3.699998e-01 -5.207820e-01 9.015736e-01 > Atom coordinates: 5 H 3.499651e+00 9.826350e-01 -1.702444e+00 1.851936e+00 5.199880e-01 -9.008946e-01 > Atom coordinates: 6 H 3.458274e+00 9.901918e-01 1.719618e+00 1.830040e+00 5.239869e-01 9.099827e-01 > Atom coordinates: 7 H 3.514969e+00 -1.965513e+00 3.074438e-06 1.860041e+00 -1.040104e+00 1.626922e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965565e-04 7.459748e-01 2.121215e-03 5.273550e-04 < Atom momenta: 0 C -2.358200e-04 -1.451723e-03 -3.409492e-04 -1.964939e-02 -1.209629e-01 -2.840914e-02 < Atom momenta: 1 C -1.103165e-05 8.344149e-04 3.358681e-06 -9.191974e-04 6.952653e-02 2.798577e-04 < Atom momenta: 2 H -4.227834e-04 3.336732e-04 -8.660705e-06 -3.522787e-02 2.780289e-02 -7.216419e-04 < Atom momenta: 3 H -2.136814e-05 5.475036e-04 8.409593e-04 -1.780472e-03 4.562002e-02 7.007183e-02 < Atom momenta: 4 H -1.337541e-04 3.662356e-04 -5.351317e-04 -1.114488e-02 3.051610e-02 -4.458915e-02 < Atom momenta: 5 H 2.294377e-04 -2.705436e-04 4.105320e-04 1.911760e-02 -2.254269e-02 3.420704e-02 < Atom momenta: 6 H 3.168321e-04 -2.974808e-04 -3.977042e-04 2.639962e-02 -2.478720e-02 -3.313818e-02 < Atom momenta: 7 H 2.784874e-04 -6.207955e-05 2.759575e-05 2.320460e-02 -5.172697e-03 2.299380e-03 > Atom momenta: 0 C -5.624786e-04 -1.469517e-03 6.030244e-04 -4.686779e-02 -1.224455e-01 5.024622e-02 > Atom momenta: 1 C -6.497627e-04 8.338930e-04 -4.100906e-06 -5.414063e-02 6.948304e-02 -3.417026e-04 > Atom momenta: 2 H -3.559779e-04 3.376494e-04 -8.405240e-06 -2.966139e-02 2.813419e-02 -7.003556e-04 > Atom momenta: 3 H 4.699251e-05 5.461525e-04 2.039246e-03 3.915589e-03 4.550744e-02 1.699175e-01 > Atom momenta: 4 H -6.513713e-05 3.648934e-04 -5.329603e-04 -5.427466e-03 3.040426e-02 -4.440822e-02 > Atom momenta: 5 H 4.742980e-04 -2.564839e-04 -1.753632e-03 3.952026e-02 -2.137119e-02 -1.461191e-01 > Atom momenta: 6 H 5.563197e-04 -2.806200e-04 -3.733460e-04 4.635461e-02 -2.338229e-02 -3.110857e-02 > Atom momenta: 7 H 5.557462e-04 -7.596777e-05 3.017370e-05 4.630682e-02 -6.329915e-03 2.514184e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274655e-01 -2.251666e+01 < Energy of MO: 2 occ -5.676766e-01 -1.544739e+01 < Energy of MO: 3 occ -5.623282e-01 -1.530185e+01 < Energy of MO: 4 occ -4.990281e-01 -1.357936e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364825e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458297e-01 3.968260e+00 < Energy of MO: 8 unocc 1.466836e-01 3.991497e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540736e-01 4.192591e+00 < Energy of MO: 11 unocc 1.736425e-01 4.725092e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852542e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007546e+00 > Energy of MO: 0 occ -1.267342e+00 -3.448641e+01 > Energy of MO: 1 occ -8.274562e-01 -2.251641e+01 > Energy of MO: 2 occ -5.676703e-01 -1.544722e+01 > Energy of MO: 3 occ -5.623246e-01 -1.530175e+01 > Energy of MO: 4 occ -4.990292e-01 -1.357939e+01 > Energy of MO: 5 occ -4.428021e-01 -1.204935e+01 > Energy of MO: 6 occ -4.364805e-01 -1.187733e+01 > Energy of MO: 7 unocc 1.458350e-01 3.968405e+00 > Energy of MO: 8 unocc 1.466751e-01 3.991265e+00 > Energy of MO: 9 unocc 1.509536e-01 4.107690e+00 > Energy of MO: 10 unocc 1.540614e-01 4.192257e+00 > Energy of MO: 11 unocc 1.736434e-01 4.725114e+00 > Energy of MO: 12 unocc 1.783213e-01 4.852408e+00 > Energy of MO: 13 unocc 1.840187e-01 5.007445e+00 < Core repulsion energy: 2.185509e+01 5.947119e+02 > Core repulsion energy: 2.185486e+01 5.947056e+02 < Total Dipole moment(SCF): -1.747116e-02 -3.260837e-02 -1.358830e-02 3.941052e-02 -4.440727e-02 -8.288222e-02 -3.453801e-02 1.001716e-01 > Total Dipole moment(SCF): -1.660542e-02 -3.225814e-02 -1.367172e-02 3.877168e-02 -4.220676e-02 -8.199203e-02 -3.475006e-02 9.854781e-02 < Electronic Dipole moment(SCF): 1.018114e-02 -2.135935e-02 5.087658e-04 2.366720e-02 2.587788e-02 -5.429006e-02 1.293154e-03 6.015602e-02 > Electronic Dipole moment(SCF): 1.086630e-02 -2.101263e-02 6.005000e-04 2.366364e-02 2.761940e-02 -5.340879e-02 1.526319e-03 6.014698e-02 < Core Dipole moment: -2.765230e-02 -1.124902e-02 -1.409706e-02 3.301389e-02 -7.028515e-02 -2.859216e-02 -3.583116e-02 8.391296e-02 > Core Dipole moment: -2.747172e-02 -1.124551e-02 -1.427222e-02 3.293711e-02 -6.982616e-02 -2.858324e-02 -3.627638e-02 8.371780e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174011e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159568e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160117e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744611e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752476e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744057e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257619e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173923e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159691e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160525e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676645e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744046e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.753025e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.745085e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256816e-02 < Core kinetic: 1.151179e-05 3.132542e-04 < Core repulsion: 2.185509e+01 5.947119e+02 > Core kinetic: 2.510138e-05 6.830489e-04 > Core repulsion: 2.185486e+01 5.947056e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 1.819158e-09 4.950221e-08 > Total: -1.212595e+01 -3.299664e+02 > Error: 1.900930e-01 5.172736e+00 < Atom coordinates: 0 C -4.175033e-06 3.776882e-02 -6.036322e-06 -2.209332e-06 1.998640e-02 -3.194284e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000031e-03 < Atom coordinates: 2 H -6.614934e-01 1.967464e+00 1.887898e-03 -3.500472e-01 1.041137e+00 9.990328e-04 < Atom coordinates: 3 H -6.956127e-01 -9.834869e-01 -1.738371e+00 -3.681024e-01 -5.204389e-01 -9.199061e-01 < Atom coordinates: 4 H -6.992269e-01 -9.840921e-01 1.703664e+00 -3.700149e-01 -5.207591e-01 9.015402e-01 < Atom coordinates: 5 H 3.499632e+00 9.826005e-01 -1.701990e+00 1.851926e+00 5.199698e-01 -9.006542e-01 < Atom coordinates: 6 H 3.458266e+00 9.901537e-01 1.719567e+00 1.830035e+00 5.239668e-01 9.099556e-01 < Atom coordinates: 7 H 3.514949e+00 -1.965517e+00 5.823723e-06 1.860031e+00 -1.040107e+00 3.081782e-06 > Atom coordinates: 0 C -1.188925e-05 3.776840e-02 1.623926e-05 -6.291521e-06 1.998617e-02 8.593447e-06 > Atom coordinates: 1 C 2.822858e+00 -2.833114e-02 3.779351e-03 1.493792e+00 -1.499219e-02 1.999947e-03 > Atom coordinates: 2 H -6.614746e-01 1.967465e+00 1.887968e-03 -3.500373e-01 1.041138e+00 9.990698e-04 > Atom coordinates: 3 H -6.955934e-01 -9.834873e-01 -1.738033e+00 -3.680922e-01 -5.204390e-01 -9.197276e-01 > Atom coordinates: 4 H -6.992076e-01 -9.840925e-01 1.703665e+00 -3.700047e-01 -5.207593e-01 9.015405e-01 > Atom coordinates: 5 H 3.499701e+00 9.826046e-01 -1.702599e+00 1.851962e+00 5.199719e-01 -9.009765e-01 > Atom coordinates: 6 H 3.458333e+00 9.901585e-01 1.719574e+00 1.830071e+00 5.239693e-01 9.099592e-01 > Atom coordinates: 7 H 3.515027e+00 -1.965521e+00 6.550660e-06 1.860072e+00 -1.040109e+00 3.466460e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008516e-03 9.965559e-04 7.459748e-01 2.121215e-03 5.273547e-04 < Atom momenta: 0 C -3.535842e-04 -2.176391e-03 -5.111901e-04 -2.946194e-02 -1.813449e-01 -4.259424e-02 < Atom momenta: 1 C -1.658495e-05 1.251047e-03 5.050122e-06 -1.381919e-03 1.042418e-01 4.207948e-04 < Atom momenta: 2 H -6.339397e-04 5.000287e-04 -1.298307e-05 -5.282220e-02 4.166423e-02 -1.081797e-03 < Atom momenta: 3 H -3.226249e-05 8.208392e-04 1.260723e-03 -2.688229e-03 6.839535e-02 1.050481e-01 < Atom momenta: 4 H -2.007485e-04 5.490804e-04 -8.022190e-04 -1.672711e-02 4.575140e-02 -6.684385e-02 < Atom momenta: 5 H 3.442157e-04 -4.056120e-04 6.154471e-04 2.868132e-02 -3.379708e-02 5.128132e-02 < Atom momenta: 6 H 4.752806e-04 -4.460181e-04 -5.962166e-04 3.960213e-02 -3.716387e-02 -4.967896e-02 < Atom momenta: 7 H 4.176236e-04 -9.297338e-05 4.138890e-05 3.479794e-02 -7.746885e-03 3.448676e-03 > Atom momenta: 0 C -6.796930e-04 -2.193640e-03 4.338599e-04 -5.663453e-02 -1.827822e-01 3.615081e-02 > Atom momenta: 1 C -6.540677e-04 1.251675e-03 -4.912430e-06 -5.449933e-02 1.042942e-01 -4.093218e-04 > Atom momenta: 2 H -5.671552e-04 5.040859e-04 -1.270068e-05 -4.725746e-02 4.200230e-02 -1.058268e-03 > Atom momenta: 3 H 3.564238e-05 8.188608e-04 2.457636e-03 2.969854e-03 6.823050e-02 2.047793e-01 > Atom momenta: 4 H -1.321683e-04 5.477330e-04 -7.997568e-04 -1.101275e-02 4.563913e-02 -6.663869e-02 > Atom momenta: 5 H 5.880207e-04 -3.929909e-04 -1.545740e-03 4.899605e-02 -3.274545e-02 -1.287968e-01 > Atom momenta: 6 H 7.146967e-04 -4.291518e-04 -5.723316e-04 5.955116e-02 -3.575851e-02 -4.768878e-02 > Atom momenta: 7 H 6.947244e-04 -1.065715e-04 4.394549e-05 5.788700e-02 -8.879930e-03 3.661700e-03 < Energy of MO: 0 occ -1.267367e+00 -3.448710e+01 < Energy of MO: 1 occ -8.274822e-01 -2.251712e+01 < Energy of MO: 2 occ -5.676720e-01 -1.544726e+01 < Energy of MO: 3 occ -5.623341e-01 -1.530201e+01 < Energy of MO: 4 occ -4.990336e-01 -1.357950e+01 < Energy of MO: 5 occ -4.428078e-01 -1.204951e+01 < Energy of MO: 6 occ -4.364913e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458341e-01 3.968379e+00 < Energy of MO: 8 unocc 1.466918e-01 3.991719e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107729e+00 < Energy of MO: 10 unocc 1.540801e-01 4.192768e+00 < Energy of MO: 11 unocc 1.736450e-01 4.725160e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852777e+00 < Energy of MO: 13 unocc 1.840189e-01 5.007450e+00 > Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 > Energy of MO: 1 occ -8.274697e-01 -2.251678e+01 > Energy of MO: 2 occ -5.676637e-01 -1.544704e+01 > Energy of MO: 3 occ -5.623293e-01 -1.530188e+01 > Energy of MO: 4 occ -4.990350e-01 -1.357954e+01 > Energy of MO: 5 occ -4.427984e-01 -1.204925e+01 > Energy of MO: 6 occ -4.364885e-01 -1.187755e+01 > Energy of MO: 7 unocc 1.458409e-01 3.968566e+00 > Energy of MO: 8 unocc 1.466806e-01 3.991414e+00 > Energy of MO: 9 unocc 1.509532e-01 4.107678e+00 > Energy of MO: 10 unocc 1.540639e-01 4.192325e+00 > Energy of MO: 11 unocc 1.736461e-01 4.725188e+00 > Energy of MO: 12 unocc 1.783283e-01 4.852599e+00 > Energy of MO: 13 unocc 1.840140e-01 5.007316e+00 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): -1.212598e+01 -3.299674e+02 < Core repulsion energy: 2.185524e+01 5.947161e+02 > Core repulsion energy: 2.185493e+01 5.947077e+02 < Total Dipole moment(SCF): -1.740193e-02 -3.253760e-02 -1.355330e-02 3.930922e-02 -4.423129e-02 -8.270235e-02 -3.444905e-02 9.991408e-02 > Total Dipole moment(SCF): -1.624848e-02 -3.206972e-02 -1.366354e-02 3.846001e-02 -4.129952e-02 -8.151313e-02 -3.472925e-02 9.775562e-02 < Electronic Dipole moment(SCF): 1.022346e-02 -2.135584e-02 5.069730e-04 2.368223e-02 2.598545e-02 -5.428114e-02 1.288597e-03 6.019424e-02 > Electronic Dipole moment(SCF): 1.113635e-02 -2.089244e-02 6.301170e-04 2.368353e-02 2.830578e-02 -5.310330e-02 1.601598e-03 6.019753e-02 < Core Dipole moment: -2.762539e-02 -1.118176e-02 -1.406027e-02 3.295277e-02 -7.021675e-02 -2.842121e-02 -3.573765e-02 8.375761e-02 > Core Dipole moment: -2.738483e-02 -1.117728e-02 -1.429365e-02 3.285071e-02 -6.960530e-02 -2.840982e-02 -3.633085e-02 8.349818e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173936e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159486e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159783e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676795e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744412e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752253e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743826e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257150e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173821e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159661e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160406e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676404e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.743629e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752983e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.745233e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256157e-02 < Core kinetic: 2.043683e-05 5.561189e-04 < Core repulsion: 2.185524e+01 5.947161e+02 > Core kinetic: 3.507181e-05 9.543603e-04 > Core repulsion: 2.185493e+01 5.947077e+02 < (inc. core rep.): -1.212598e+01 -3.299673e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 3.230431e-09 8.790521e-08 > (inc. core rep.): -1.212598e+01 -3.299674e+02 > Total: -1.212594e+01 -3.299664e+02 > Error: 1.900924e-01 5.172720e+00 < Atom coordinates: 0 C -7.420147e-06 3.774885e-02 -1.072780e-05 -3.926572e-06 1.997583e-02 -5.676908e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779558e-03 1.493800e+00 -1.498611e-02 2.000056e-03 < Atom coordinates: 2 H -6.615627e-01 1.967519e+00 1.886478e-03 -3.500839e-01 1.041166e+00 9.982812e-04 < Atom coordinates: 3 H -6.956162e-01 -9.833971e-01 -1.738233e+00 -3.681043e-01 -5.203913e-01 -9.198331e-01 < Atom coordinates: 4 H -6.992489e-01 -9.840320e-01 1.703576e+00 -3.700266e-01 -5.207273e-01 9.014938e-01 < Atom coordinates: 5 H 3.499670e+00 9.825561e-01 -1.701922e+00 1.851946e+00 5.199463e-01 -9.006185e-01 < Atom coordinates: 6 H 3.458318e+00 9.901049e-01 1.719502e+00 1.830063e+00 5.239410e-01 9.099211e-01 < Atom coordinates: 7 H 3.514995e+00 -1.965527e+00 1.035246e-05 1.860055e+00 -1.040112e+00 5.478284e-06 > Atom coordinates: 0 C -1.769768e-05 3.774829e-02 1.898878e-05 -9.365211e-06 1.997554e-02 1.004843e-05 > Atom coordinates: 1 C 2.822853e+00 -2.831965e-02 3.779308e-03 1.493789e+00 -1.498611e-02 1.999923e-03 > Atom coordinates: 2 H -6.615377e-01 1.967521e+00 1.886576e-03 -3.500707e-01 1.041167e+00 9.983330e-04 > Atom coordinates: 3 H -6.955906e-01 -9.833977e-01 -1.737783e+00 -3.680907e-01 -5.203916e-01 -9.195953e-01 > Atom coordinates: 4 H -6.992231e-01 -9.840325e-01 1.703577e+00 -3.700129e-01 -5.207276e-01 9.014942e-01 > Atom coordinates: 5 H 3.499762e+00 9.825613e-01 -1.702734e+00 1.851994e+00 5.199490e-01 -9.010481e-01 > Atom coordinates: 6 H 3.458408e+00 9.901113e-01 1.719511e+00 1.830110e+00 5.239443e-01 9.099259e-01 > Atom coordinates: 7 H 3.515099e+00 -1.965533e+00 1.131800e-05 1.860110e+00 -1.040115e+00 5.989227e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008517e-03 9.965555e-04 7.459748e-01 2.121216e-03 5.273545e-04 < Atom momenta: 0 C -4.711687e-04 -2.899638e-03 -6.811527e-04 -3.925951e-02 -2.416085e-01 -5.675616e-02 < Atom momenta: 1 C -2.219054e-05 1.666995e-03 6.756186e-06 -1.848997e-03 1.389002e-01 5.629503e-04 < Atom momenta: 2 H -8.448142e-04 6.658089e-04 -1.729508e-05 -7.039304e-02 5.547766e-02 -1.441089e-03 < Atom momenta: 3 H -4.340994e-05 1.093678e-03 1.679627e-03 -3.617077e-03 9.112931e-02 1.399527e-01 < Atom momenta: 4 H -2.678847e-04 7.316008e-04 -1.068732e-03 -2.232114e-02 6.095968e-02 -8.905067e-02 < Atom momenta: 5 H 4.590665e-04 -5.404382e-04 8.199417e-04 3.825112e-02 -4.503130e-02 6.832057e-02 < Atom momenta: 6 H 6.337705e-04 -5.943138e-04 -7.943221e-04 5.280809e-02 -4.952041e-02 -6.618584e-02 < Atom momenta: 7 H 5.566311e-04 -1.236931e-04 5.517651e-05 4.638055e-02 -1.030657e-02 4.597510e-03 > Atom momenta: 0 C -7.965110e-04 -2.916118e-03 2.654055e-04 -6.636824e-02 -2.429817e-01 2.211457e-02 > Atom momenta: 1 C -5.944928e-04 1.669226e-03 -6.706510e-06 -4.953533e-02 1.390861e-01 -5.588111e-04 > Atom momenta: 2 H -7.780582e-04 6.699785e-04 -1.697593e-05 -6.483068e-02 5.582508e-02 -1.414497e-03 > Atom momenta: 3 H 2.385690e-05 1.090819e-03 2.874619e-03 1.987845e-03 9.089105e-02 2.395238e-01 > Atom momenta: 4 H -1.993548e-04 7.302452e-04 -1.065861e-03 -1.661098e-02 6.084672e-02 -8.881149e-02 > Atom momenta: 5 H 2.277049e-04 -5.298295e-04 -1.337085e-03 1.897321e-02 -4.414735e-02 -1.114108e-01 > Atom momenta: 6 H 8.730865e-04 -2.662707e-04 -7.711003e-04 7.274878e-02 -2.218666e-02 -6.425092e-02 > Atom momenta: 7 H 1.243769e-03 -4.480509e-04 5.770415e-05 1.036354e-01 -3.733326e-02 4.808122e-03 < Energy of MO: 0 occ -1.267379e+00 -3.448742e+01 < Energy of MO: 1 occ -8.275036e-01 -2.251770e+01 < Energy of MO: 2 occ -5.676661e-01 -1.544710e+01 < Energy of MO: 3 occ -5.623417e-01 -1.530222e+01 < Energy of MO: 4 occ -4.990405e-01 -1.357969e+01 < Energy of MO: 5 occ -4.428061e-01 -1.204946e+01 < Energy of MO: 6 occ -4.365025e-01 -1.187793e+01 < Energy of MO: 7 unocc 1.458396e-01 3.968529e+00 < Energy of MO: 8 unocc 1.467023e-01 3.992006e+00 < Energy of MO: 9 unocc 1.509551e-01 4.107731e+00 < Energy of MO: 10 unocc 1.540885e-01 4.192996e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725247e+00 < Energy of MO: 12 unocc 1.783460e-01 4.853079e+00 < Energy of MO: 13 unocc 1.840145e-01 5.007328e+00 > Energy of MO: 0 occ -1.267349e+00 -3.448659e+01 > Energy of MO: 1 occ -8.274842e-01 -2.251717e+01 > Energy of MO: 2 occ -5.676538e-01 -1.544677e+01 > Energy of MO: 3 occ -5.623359e-01 -1.530206e+01 > Energy of MO: 4 occ -4.990413e-01 -1.357971e+01 > Energy of MO: 5 occ -4.427928e-01 -1.204910e+01 > Energy of MO: 6 occ -4.364984e-01 -1.187782e+01 > Energy of MO: 7 unocc 1.458468e-01 3.968726e+00 > Energy of MO: 8 unocc 1.466896e-01 3.991660e+00 > Energy of MO: 9 unocc 1.509496e-01 4.107580e+00 > Energy of MO: 10 unocc 1.540673e-01 4.192418e+00 > Energy of MO: 11 unocc 1.736487e-01 4.725259e+00 > Energy of MO: 12 unocc 1.783376e-01 4.852853e+00 > Energy of MO: 13 unocc 1.840064e-01 5.007108e+00 < Electronic energy(SCF): -1.212599e+01 -3.299676e+02 > Electronic energy(SCF): -1.212599e+01 -3.299677e+02 < Core repulsion energy: 2.185543e+01 5.947214e+02 > Core repulsion energy: 2.185499e+01 5.947094e+02 < Total Dipole moment(SCF): -1.731287e-02 -3.244630e-02 -1.350794e-02 3.917859e-02 -4.400493e-02 -8.247028e-02 -3.433377e-02 9.958207e-02 > Total Dipole moment(SCF): -1.577987e-02 -3.193909e-02 -1.359838e-02 3.813169e-02 -4.010843e-02 -8.118110e-02 -3.456364e-02 9.692111e-02 < Electronic Dipole moment(SCF): 1.027794e-02 -2.135091e-02 5.050624e-04 2.370132e-02 2.612392e-02 -5.426862e-02 1.283741e-03 6.024276e-02 > Electronic Dipole moment(SCF): 1.151848e-02 -2.084900e-02 7.060873e-04 2.382970e-02 2.927705e-02 -5.299287e-02 1.794695e-03 6.056906e-02 < Core Dipole moment: -2.759081e-02 -1.109538e-02 -1.401301e-02 3.287437e-02 -7.012885e-02 -2.820166e-02 -3.561751e-02 8.355834e-02 > Core Dipole moment: -2.729835e-02 -1.109010e-02 -1.430447e-02 3.275374e-02 -6.938549e-02 -2.818822e-02 -3.635834e-02 8.325173e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173841e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159390e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159400e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676617e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744148e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.751983e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743544e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256621e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173704e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159636e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160232e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676120e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.743100e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752728e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.745430e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.255793e-02 < Core kinetic: 3.187528e-05 8.673774e-04 < Core repulsion: 2.185543e+01 5.947214e+02 > Core kinetic: 5.735844e-05 1.560815e-03 > Core repulsion: 2.185499e+01 5.947094e+02 < (inc. core rep.): -1.212599e+01 -3.299676e+02 < Total: -1.212596e+01 -3.299667e+02 < Error: 5.011284e-09 1.363651e-07 > (inc. core rep.): -1.212599e+01 -3.299677e+02 > Total: -1.212593e+01 -3.299661e+02 > Error: 1.900818e-01 5.172429e+00 < Atom coordinates: 0 C -1.158961e-05 3.772319e-02 -1.675533e-05 -6.132957e-06 1.996225e-02 -8.866536e-06 < Atom coordinates: 1 C 2.822872e+00 -2.830489e-02 3.779618e-03 1.493800e+00 -1.497830e-02 2.000088e-03 < Atom coordinates: 2 H -6.616519e-01 1.967589e+00 1.884654e-03 -3.501311e-01 1.041203e+00 9.973160e-04 < Atom coordinates: 3 H -6.956209e-01 -9.832818e-01 -1.738056e+00 -3.681067e-01 -5.203303e-01 -9.197394e-01 < Atom coordinates: 4 H -6.992772e-01 -9.839549e-01 1.703464e+00 -3.700415e-01 -5.206865e-01 9.014341e-01 < Atom coordinates: 5 H 3.499718e+00 9.824991e-01 -1.701836e+00 1.851971e+00 5.199161e-01 -9.005728e-01 < Atom coordinates: 6 H 3.458385e+00 9.900422e-01 1.719418e+00 1.830098e+00 5.239078e-01 9.098767e-01 < Atom coordinates: 7 H 3.515054e+00 -1.965540e+00 1.617407e-05 1.860086e+00 -1.040119e+00 8.558949e-06 > Atom coordinates: 0 C -2.442360e-05 3.772251e-02 2.041583e-05 -1.292441e-05 1.996189e-02 1.080359e-05 > Atom coordinates: 1 C 2.822848e+00 -2.830487e-02 3.779246e-03 1.493787e+00 -1.497829e-02 1.999891e-03 > Atom coordinates: 2 H -6.616205e-01 1.967591e+00 1.884784e-03 -3.501145e-01 1.041204e+00 9.973846e-04 > Atom coordinates: 3 H -6.955890e-01 -9.832826e-01 -1.737494e+00 -3.680898e-01 -5.203307e-01 -9.194422e-01 > Atom coordinates: 4 H -6.992450e-01 -9.839555e-01 1.703465e+00 -3.700245e-01 -5.206868e-01 9.014347e-01 > Atom coordinates: 5 H 3.499744e+00 9.825052e-01 -1.702850e+00 1.851985e+00 5.199193e-01 -9.011092e-01 > Atom coordinates: 6 H 3.458497e+00 9.901085e-01 1.719429e+00 1.830158e+00 5.239429e-01 9.098827e-01 > Atom coordinates: 7 H 3.515261e+00 -1.965605e+00 1.737515e-05 1.860196e+00 -1.040153e+00 9.194536e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008519e-03 9.965553e-04 7.459748e-01 2.121217e-03 5.273544e-04 < Atom momenta: 0 C -5.885123e-04 -3.620993e-03 -8.507448e-04 -4.903702e-02 -3.017145e-01 -7.088719e-02 < Atom momenta: 1 C -2.786731e-05 2.082034e-03 8.481793e-06 -2.322007e-03 1.734828e-01 7.067342e-04 < Atom momenta: 2 H -1.055313e-03 8.308238e-04 -2.159312e-05 -8.793260e-02 6.922731e-02 -1.799218e-03 < Atom momenta: 3 H -5.489496e-05 1.365856e-03 2.097387e-03 -4.574051e-03 1.138082e-01 1.747620e-01 < Atom momenta: 4 H -3.352099e-04 9.136898e-04 -1.334479e-03 -2.793092e-02 7.613200e-02 -1.111937e-01 < Atom momenta: 5 H 5.740147e-04 -6.749423e-04 1.023876e-03 4.782902e-02 -5.623868e-02 8.531314e-02 < Atom momenta: 6 H 7.923160e-04 -7.422880e-04 -9.918855e-04 6.601869e-02 -6.185017e-02 -8.264756e-02 < Atom momenta: 7 H 6.954670e-04 -1.541813e-04 6.895676e-05 5.794888e-02 -1.284696e-02 5.745732e-03 > Atom momenta: 0 C -9.128661e-04 -3.636513e-03 9.777679e-05 -7.606337e-02 -3.030077e-01 8.147123e-03 > Atom momenta: 1 C -5.354169e-04 2.086067e-03 -9.342067e-06 -4.461291e-02 1.738188e-01 -7.784155e-04 > Atom momenta: 2 H -9.885931e-04 8.351374e-04 -2.122679e-05 -8.237322e-02 6.958672e-02 -1.768694e-03 > Atom momenta: 3 H -1.575608e-03 1.361859e-03 3.289909e-03 -1.312854e-01 1.134752e-01 2.741273e-01 > Atom momenta: 4 H 1.320416e-03 9.123224e-04 -1.331084e-03 1.100219e-01 7.601807e-02 -1.109108e-01 > Atom momenta: 5 H -1.318491e-04 -6.668840e-04 -1.127887e-03 -1.098615e-02 -5.556723e-02 -9.397972e-02 > Atom momenta: 6 H 1.031477e-03 -1.031459e-04 -9.696040e-04 8.594651e-02 -8.594497e-03 -8.079098e-02 > Atom momenta: 7 H 1.792439e-03 -7.888431e-04 7.145800e-05 1.493527e-01 -6.572932e-02 5.954144e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_force.in > temp.dat command: diff c2h6_pm3_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error: 2.012719e-10 5.476931e-09 > Error: 2.012257e-10 5.475674e-09 < Error: 8.029879e-10 2.185059e-08 > Error: 8.030057e-10 2.185107e-08 < Error: 1.819158e-09 4.950221e-08 > Error: 1.819076e-09 4.949999e-08 < Error: 3.230431e-09 8.790521e-08 > Error: 3.230403e-09 8.790443e-08 < Error: 5.011284e-09 1.363651e-07 > Error: 5.011234e-09 1.363637e-07 --------------------------------------------------- ---------- Test of PM3/CIS-singlet-force -------- ---------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.943717e-07 -5.289165e-06 > Error: -1.943717e-07 -5.289166e-06 < Error: -1.677722e-07 -4.565350e-06 > Error: -1.677722e-07 -4.565351e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -1.253249e+00 -3.410292e+01 > Energy of MO: 1 occ -8.123737e-01 -2.210599e+01 > Energy of MO: 2 occ -5.673823e-01 -1.543938e+01 > Energy of MO: 3 occ -5.539393e-01 -1.507358e+01 > Energy of MO: 4 occ -4.996117e-01 -1.359524e+01 > Energy of MO: 5 occ -4.421976e-01 -1.203291e+01 > Energy of MO: 6 occ -4.264601e-01 -1.160466e+01 > Energy of MO: 7 unocc 9.852445e-02 2.681008e+00 > Energy of MO: 8 unocc 1.480370e-01 4.028324e+00 > Energy of MO: 9 unocc 1.497239e-01 4.074227e+00 > Energy of MO: 10 unocc 1.535456e-01 4.178221e+00 > Energy of MO: 11 unocc 1.737824e-01 4.728898e+00 > Energy of MO: 12 unocc 1.762841e-01 4.796972e+00 > Energy of MO: 13 unocc 1.838571e-01 5.003046e+00 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): -1.203016e+01 -3.273599e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): -4.200583e-01 3.549935e-02 -1.331546e-01 4.420852e-01 -1.067682e+00 9.023036e-02 -3.384453e-01 1.123669e+00 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): -3.923713e-01 4.683493e-02 -1.190102e-01 4.126890e-01 -9.973087e-01 1.190425e-01 -3.024938e-01 1.048951e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.190839e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.019090e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 5.699720e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 5.164831e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -3.701207e-03 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.860983e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.621127e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.122746e-02 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 2.113296e-01 5.750617e+00 9.024661e-01 (6 -> 7) > Excitation energies: 2 2.651063e-01 7.213968e+00 8.281754e-01 (5 -> 7) > Excitation energies: 3 2.714286e-01 7.386007e+00 -4.325819e-01 (6 -> 8) > Excitation energies: 4 2.869719e-01 7.808966e+00 7.316126e-01 (6 -> 9) > Excitation energies: 5 2.907980e-01 7.913078e+00 4.966655e-01 (6 -> 12) > Excitation energies: 6 2.947062e-01 8.019429e+00 6.489075e-01 (5 -> 9) > Excitation energies: 7 3.098765e-01 8.432236e+00 6.391413e-01 (4 -> 7) > Excitation energies: 8 3.165629e-01 8.614184e+00 5.034355e-01 (6 -> 8) > Excitation energies: 9 3.215597e-01 8.750155e+00 5.078522e-01 (5 -> 10) > Excitation energies: 10 3.273771e-01 8.908457e+00 8.270528e-01 (6 -> 11) > Excitation energies: 11 3.387009e-01 9.216595e+00 8.396391e-01 (5 -> 11) > Excitation energies: 12 3.416253e-01 9.296171e+00 -4.565714e-01 (6 -> 10) > Excitation energies: 13 3.437666e-01 9.354441e+00 -5.319187e-01 (6 -> 13) > Excitation energies: 14 3.532874e-01 9.613517e+00 4.958028e-01 (5 -> 10) > Excitation energies: 15 3.560972e-01 9.689976e+00 5.067516e-01 (6 -> 13) > Excitation energies: 16 3.662116e-01 9.965205e+00 5.278989e-01 (4 -> 9) > Excitation energies: 17 3.908561e-01 1.063582e+01 8.617131e-01 (4 -> 8) > Excitation energies: 18 3.960524e-01 1.077722e+01 8.528667e-01 (4 -> 10) > Excitation energies: 19 4.025295e-01 1.095347e+01 8.112189e-01 (4 -> 12) > Excitation energies: 20 4.046756e-01 1.101187e+01 7.345633e-01 (4 -> 13) > Excitation energies: 21 4.060270e-01 1.104864e+01 6.125686e-01 (3 -> 7) > Excitation energies: 22 4.102476e-01 1.116350e+01 6.694590e-01 (4 -> 11) > Excitation energies: 23 4.189534e-01 1.140039e+01 8.199068e-01 (2 -> 7) > Excitation energies: 24 4.426915e-01 1.204634e+01 6.824660e-01 (3 -> 9) > Excitation energies: 25 4.546730e-01 1.237238e+01 5.757491e-01 (2 -> 9) > Excitation energies: 26 4.562099e-01 1.241420e+01 5.418645e-01 (3 -> 10) > Excitation energies: 27 4.585730e-01 1.247851e+01 6.321760e-01 (3 -> 8) > Excitation energies: 28 4.705866e-01 1.280541e+01 5.931739e-01 (3 -> 11) > Excitation energies: 29 4.726332e-01 1.286111e+01 6.446153e-01 (2 -> 8) > Excitation energies: 30 4.790584e-01 1.303595e+01 -7.537641e-01 (2 -> 10) > Excitation energies: 31 4.844957e-01 1.318391e+01 6.496594e-01 (3 -> 12) > Excitation energies: 32 4.888003e-01 1.330104e+01 7.214714e-01 (2 -> 11) > Excitation energies: 33 4.901764e-01 1.333848e+01 7.615519e-01 (3 -> 13) > Excitation energies: 34 4.986695e-01 1.356960e+01 7.846681e-01 (2 -> 12) > Excitation energies: 35 5.018489e-01 1.365611e+01 8.632209e-01 (2 -> 13) > Excitation energies: 36 6.548142e-01 1.781854e+01 9.790786e-01 (1 -> 7) > Excitation energies: 37 6.995121e-01 1.903485e+01 9.714694e-01 (1 -> 8) > Excitation energies: 38 7.009216e-01 1.907320e+01 7.635109e-01 (1 -> 9) > Excitation energies: 39 7.078609e-01 1.926203e+01 -7.571614e-01 (1 -> 10) > Excitation energies: 40 7.276737e-01 1.980117e+01 9.475723e-01 (1 -> 12) > Excitation energies: 41 7.313529e-01 1.990128e+01 7.334752e-01 (1 -> 13) > Excitation energies: 42 7.325815e-01 1.993472e+01 -7.112109e-01 (1 -> 11) > Excitation energies: 43 1.076908e+00 2.930438e+01 8.392418e-01 (0 -> 7) > Excitation energies: 44 1.116584e+00 3.038404e+01 6.296186e-01 (0 -> 9) > Excitation energies: 45 1.136252e+00 3.091923e+01 9.038446e-01 (0 -> 8) > Excitation energies: 46 1.140822e+00 3.104358e+01 9.251296e-01 (0 -> 10) > Excitation energies: 47 1.150954e+00 3.131931e+01 7.792438e-01 (0 -> 11) > Excitation energies: 48 1.161743e+00 3.161290e+01 9.479121e-01 (0 -> 12) > Excitation energies: 49 1.167742e+00 3.177614e+01 9.667012e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 -4.200583e-01 3.549935e-02 -1.331546e-01 4.420852e-01 -1.067682e+00 9.023036e-02 -3.384453e-01 1.123669e+00 > Total dipole moment: 1 -9.343135e-01 1.501166e-02 -1.227207e-01 9.424582e-01 -2.374788e+00 3.815584e-02 -3.119250e-01 2.395490e+00 > Total dipole moment: 2 -9.808795e-01 -2.374314e-02 1.612030e-02 9.812992e-01 -2.493147e+00 -6.034906e-02 4.097374e-02 2.494214e+00 > Total dipole moment: 3 -2.530517e-01 1.608302e-01 -2.885261e-01 4.161116e-01 -6.431933e-01 4.087898e-01 -7.333604e-01 1.057650e+00 > Total dipole moment: 4 4.459172e-02 1.100518e-01 -3.959767e-01 4.133973e-01 1.133409e-01 2.797238e-01 -1.006473e+00 1.050751e+00 > Total dipole moment: 5 -3.314263e-01 6.502173e-02 -2.266360e-01 4.067372e-01 -8.424019e-01 1.652688e-01 -5.760514e-01 1.033823e+00 > Total dipole moment: 6 -2.949237e-01 -2.065412e-02 -1.361911e-01 3.255067e-01 -7.496213e-01 -5.249756e-02 -3.461634e-01 8.273556e-01 > Total dipole moment: 7 -5.477806e-01 -3.236617e-02 -9.877071e-02 5.575543e-01 -1.392320e+00 -8.226661e-02 -2.510501e-01 1.417162e+00 > Total dipole moment: 8 -1.354635e-01 2.044354e-01 -3.715345e-01 4.451765e-01 -3.443139e-01 5.196230e-01 -9.443468e-01 1.131526e+00 > Total dipole moment: 9 -3.676932e-01 1.595157e-01 -2.422922e-01 4.683471e-01 -9.345830e-01 4.054486e-01 -6.158454e-01 1.190420e+00 > Total dipole moment: 10 -4.917687e-02 1.372810e-01 -3.465196e-01 3.759525e-01 -1.249952e-01 3.489337e-01 -8.807652e-01 9.555761e-01 > Total dipole moment: 11 -3.094253e-01 5.265173e-02 -1.221775e-01 3.368139e-01 -7.864809e-01 1.338274e-01 -3.105443e-01 8.560956e-01 > Total dipole moment: 12 -1.455529e-01 1.824695e-01 -3.353599e-01 4.085915e-01 -3.699585e-01 4.637914e-01 -8.524001e-01 1.038536e+00 > Total dipole moment: 13 -2.221876e-01 1.465158e-01 -3.054576e-01 4.051402e-01 -5.647448e-01 3.724060e-01 -7.763958e-01 1.029764e+00 > Total dipole moment: 14 -2.149804e-01 1.853275e-01 -2.888086e-01 4.049361e-01 -5.464257e-01 4.710557e-01 -7.340785e-01 1.029245e+00 > Total dipole moment: 15 -2.179312e-01 1.416978e-01 -3.057265e-01 4.012991e-01 -5.539260e-01 3.601599e-01 -7.770793e-01 1.020001e+00 > Total dipole moment: 16 -4.400791e-01 -2.446536e-02 -1.210689e-01 4.570841e-01 -1.118570e+00 -6.218476e-02 -3.077265e-01 1.161792e+00 > Total dipole moment: 17 -3.417336e-01 -1.168390e-03 -2.100557e-01 4.011317e-01 -8.686004e-01 -2.969753e-03 -5.339083e-01 1.019575e+00 > Total dipole moment: 18 -1.958009e-01 2.608462e-01 -2.992018e-01 4.426064e-01 -4.976765e-01 6.630049e-01 -7.604953e-01 1.124994e+00 > Total dipole moment: 19 -3.272262e-01 8.052264e-02 -2.441107e-01 4.161141e-01 -8.317262e-01 2.046682e-01 -6.204677e-01 1.057657e+00 > Total dipole moment: 20 -7.093794e-01 2.545038e-02 -9.018316e-02 7.155416e-01 -1.803063e+00 6.468842e-02 -2.292228e-01 1.818726e+00 > Total dipole moment: 21 -8.365344e-01 -2.117362e-02 -7.163796e-02 8.398631e-01 -2.126259e+00 -5.381799e-02 -1.820856e-01 2.134720e+00 > Total dipole moment: 22 -2.892863e-01 2.524685e-02 -1.768011e-01 3.399744e-01 -7.352926e-01 6.417112e-02 -4.493838e-01 8.641290e-01 > Total dipole moment: 23 -9.498278e-01 -3.279626e-02 3.806160e-02 9.511557e-01 -2.414222e+00 -8.335980e-02 9.674296e-02 2.417597e+00 > Total dipole moment: 24 -7.321706e-01 -9.412262e-02 -1.154577e-01 7.471702e-01 -1.860992e+00 -2.392359e-01 -2.934642e-01 1.899118e+00 > Total dipole moment: 25 -4.322458e-01 -6.861886e-03 -1.235734e-01 4.496153e-01 -1.098659e+00 -1.744118e-02 -3.140922e-01 1.142808e+00 > Total dipole moment: 26 -5.764986e-01 1.097801e-01 -2.447376e-01 6.358449e-01 -1.465314e+00 2.790331e-01 -6.220609e-01 1.616157e+00 > Total dipole moment: 27 -7.017289e-01 1.306180e-01 -2.439336e-01 7.543130e-01 -1.783617e+00 3.319979e-01 -6.200174e-01 1.917273e+00 > Total dipole moment: 28 -5.397248e-01 1.079059e-02 -1.547390e-01 5.615723e-01 -1.371844e+00 2.742694e-02 -3.933075e-01 1.427375e+00 > Total dipole moment: 29 -5.411182e-01 4.961591e-03 -1.623091e-01 5.649582e-01 -1.375386e+00 1.261111e-02 -4.125487e-01 1.435981e+00 > Total dipole moment: 30 -4.364028e-01 2.278657e-01 -2.436500e-01 5.493046e-01 -1.109225e+00 5.791770e-01 -6.192966e-01 1.396193e+00 > Total dipole moment: 31 -5.939583e-01 1.235715e-01 -2.204244e-01 6.454791e-01 -1.509692e+00 3.140876e-01 -5.602631e-01 1.640645e+00 > Total dipole moment: 32 -2.874664e-01 1.469417e-02 -1.196540e-01 3.117209e-01 -7.306669e-01 3.734886e-02 -3.041302e-01 7.923157e-01 > Total dipole moment: 33 -7.084251e-01 7.731178e-02 -1.595803e-01 7.302801e-01 -1.800637e+00 1.965070e-01 -4.056127e-01 1.856187e+00 > Total dipole moment: 34 -5.173643e-01 9.490581e-02 -1.950480e-01 5.609961e-01 -1.315009e+00 2.412265e-01 -4.957627e-01 1.425910e+00 > Total dipole moment: 35 -5.294268e-01 1.168214e-01 -1.367619e-01 5.591456e-01 -1.345669e+00 2.969304e-01 -3.476140e-01 1.421207e+00 > Total dipole moment: 36 -1.070492e+00 -1.861548e-01 2.255342e-01 1.109717e+00 -2.720920e+00 -4.731585e-01 5.732508e-01 2.820620e+00 > Total dipole moment: 37 -3.308653e-01 -7.708668e-02 -6.734689e-02 3.463377e-01 -8.409758e-01 -1.959348e-01 -1.711788e-01 8.803027e-01 > Total dipole moment: 38 -1.471631e-02 -4.440720e-02 -7.802429e-02 9.097450e-02 -3.740513e-02 -1.128719e-01 -1.983180e-01 2.312341e-01 > Total dipole moment: 39 -5.501878e-02 6.123246e-02 -1.103913e-01 1.377052e-01 -1.398438e-01 1.556374e-01 -2.805867e-01 3.500117e-01 > Total dipole moment: 40 -2.451574e-01 -2.294134e-02 -1.066862e-01 2.683475e-01 -6.231281e-01 -5.831107e-02 -2.711692e-01 6.820715e-01 > Total dipole moment: 41 -2.473203e-01 -1.212466e-02 -6.267118e-03 2.476966e-01 -6.286255e-01 -3.081781e-02 -1.592943e-02 6.295820e-01 > Total dipole moment: 42 -2.243082e-01 -3.968205e-02 3.258893e-03 2.278146e-01 -5.701348e-01 -1.008617e-01 8.283281e-03 5.790470e-01 > Total dipole moment: 43 -1.299692e+00 -1.676771e-01 1.181585e-01 1.315780e+00 -3.303488e+00 -4.261926e-01 3.003291e-01 3.344379e+00 > Total dipole moment: 44 -8.333797e-01 -1.494866e-01 -2.181157e-04 8.466806e-01 -2.118240e+00 -3.799570e-01 -5.543949e-04 2.152048e+00 > Total dipole moment: 45 -7.880317e-01 -6.672594e-02 -1.150995e-01 7.991834e-01 -2.002977e+00 -1.696005e-01 -2.925538e-01 2.031322e+00 > Total dipole moment: 46 -6.055853e-01 1.983024e-01 -1.998540e-01 6.678316e-01 -1.539245e+00 5.040345e-01 -5.079784e-01 1.697459e+00 > Total dipole moment: 47 -6.036215e-01 -1.133444e-01 -4.339438e-02 6.157020e-01 -1.534253e+00 -2.880929e-01 -1.102975e-01 1.564959e+00 > Total dipole moment: 48 -7.527313e-01 -1.372336e-02 -1.552790e-01 7.687030e-01 -1.913253e+00 -3.488130e-02 -3.946799e-01 1.953849e+00 > Total dipole moment: 49 -8.057502e-01 1.493774e-02 -5.560463e-02 8.078047e-01 -2.048013e+00 3.796796e-02 -1.413329e-01 2.053235e+00 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 -3.923713e-01 4.683493e-02 -1.190102e-01 4.126890e-01 -9.973087e-01 1.190425e-01 -3.024938e-01 1.048951e+00 > Electronic dipole moment: 1 -9.066266e-01 2.634725e-02 -1.085763e-01 9.134849e-01 -2.304415e+00 6.696803e-02 -2.759735e-01 2.321848e+00 > Electronic dipole moment: 2 -9.531926e-01 -1.240756e-02 3.026471e-02 9.537536e-01 -2.422774e+00 -3.153688e-02 7.692522e-02 2.424200e+00 > Electronic dipole moment: 3 -2.253648e-01 1.721658e-01 -2.743817e-01 3.946083e-01 -5.728202e-01 4.376020e-01 -6.974089e-01 1.002994e+00 > Electronic dipole moment: 4 7.227864e-02 1.213874e-01 -3.818323e-01 4.071302e-01 1.837140e-01 3.085360e-01 -9.705211e-01 1.034822e+00 > Electronic dipole moment: 5 -3.037394e-01 7.635731e-02 -2.124916e-01 3.784716e-01 -7.720288e-01 1.940810e-01 -5.400999e-01 9.619791e-01 > Electronic dipole moment: 6 -2.672368e-01 -9.318539e-03 -1.220467e-01 2.939349e-01 -6.792482e-01 -2.368537e-02 -3.102119e-01 7.471081e-01 > Electronic dipole moment: 7 -5.200936e-01 -2.103059e-02 -8.462631e-02 5.273531e-01 -1.321946e+00 -5.345443e-02 -2.150987e-01 1.340398e+00 > Electronic dipole moment: 8 -1.077766e-01 2.157710e-01 -3.573901e-01 4.311619e-01 -2.739408e-01 5.484352e-01 -9.083953e-01 1.095905e+00 > Electronic dipole moment: 9 -3.400063e-01 1.708513e-01 -2.281478e-01 4.436731e-01 -8.642099e-01 4.342608e-01 -5.798939e-01 1.127705e+00 > Electronic dipole moment: 10 -2.148996e-02 1.486166e-01 -3.323752e-01 3.647218e-01 -5.462205e-02 3.777459e-01 -8.448137e-01 9.270305e-01 > Electronic dipole moment: 11 -2.817384e-01 6.398732e-02 -1.080331e-01 3.084511e-01 -7.161077e-01 1.626396e-01 -2.745928e-01 7.840045e-01 > Electronic dipole moment: 12 -1.178659e-01 1.938051e-01 -3.212155e-01 3.932330e-01 -2.995854e-01 4.926036e-01 -8.164486e-01 9.994989e-01 > Electronic dipole moment: 13 -1.945007e-01 1.578514e-01 -2.913132e-01 3.842017e-01 -4.943717e-01 4.012182e-01 -7.404443e-01 9.765435e-01 > Electronic dipole moment: 14 -1.872934e-01 1.966631e-01 -2.746642e-01 3.862585e-01 -4.760525e-01 4.998679e-01 -6.981270e-01 9.817715e-01 > Electronic dipole moment: 15 -1.902443e-01 1.530334e-01 -2.915821e-01 3.803054e-01 -4.835529e-01 3.889721e-01 -7.411278e-01 9.666401e-01 > Electronic dipole moment: 16 -4.123922e-01 -1.312978e-02 -1.069245e-01 4.262307e-01 -1.048197e+00 -3.337257e-02 -2.717750e-01 1.083370e+00 > Electronic dipole moment: 17 -3.140467e-01 1.016719e-02 -1.959113e-01 3.702836e-01 -7.982273e-01 2.584243e-02 -4.979568e-01 9.411672e-01 > Electronic dipole moment: 18 -1.681140e-01 2.721817e-01 -2.850574e-01 4.284892e-01 -4.273033e-01 6.918171e-01 -7.245438e-01 1.089111e+00 > Electronic dipole moment: 19 -2.995393e-01 9.185822e-02 -2.299663e-01 3.886467e-01 -7.613531e-01 2.334804e-01 -5.845162e-01 9.878415e-01 > Electronic dipole moment: 20 -6.816925e-01 3.678596e-02 -7.603876e-02 6.869059e-01 -1.732690e+00 9.350061e-02 -1.932713e-01 1.745941e+00 > Electronic dipole moment: 21 -8.088475e-01 -9.838040e-03 -5.749356e-02 8.109479e-01 -2.055886e+00 -2.500581e-02 -1.461341e-01 2.061224e+00 > Electronic dipole moment: 22 -2.615994e-01 3.658244e-02 -1.626567e-01 3.102092e-01 -6.649195e-01 9.298330e-02 -4.134323e-01 7.884733e-01 > Electronic dipole moment: 23 -9.221409e-01 -2.146068e-02 5.220600e-02 9.238668e-01 -2.343849e+00 -5.454761e-02 1.326944e-01 2.348236e+00 > Electronic dipole moment: 24 -7.044837e-01 -8.278704e-02 -1.013133e-01 7.165301e-01 -1.790619e+00 -2.104237e-01 -2.575127e-01 1.821238e+00 > Electronic dipole moment: 25 -4.045589e-01 4.473698e-03 -1.094290e-01 4.191212e-01 -1.028286e+00 1.137101e-02 -2.781407e-01 1.065300e+00 > Electronic dipole moment: 26 -5.488117e-01 1.211156e-01 -2.305932e-01 6.074837e-01 -1.394940e+00 3.078453e-01 -5.861094e-01 1.544070e+00 > Electronic dipole moment: 27 -6.740420e-01 1.419536e-01 -2.297892e-01 7.261449e-01 -1.713244e+00 3.608101e-01 -5.840659e-01 1.845677e+00 > Electronic dipole moment: 28 -5.120379e-01 2.212617e-02 -1.405946e-01 5.314501e-01 -1.301471e+00 5.623912e-02 -3.573560e-01 1.350812e+00 > Electronic dipole moment: 29 -5.134313e-01 1.629718e-02 -1.481647e-01 5.346308e-01 -1.305012e+00 4.142330e-02 -3.765972e-01 1.358896e+00 > Electronic dipole moment: 30 -4.087159e-01 2.392013e-01 -2.295056e-01 5.262497e-01 -1.038852e+00 6.079892e-01 -5.833452e-01 1.337594e+00 > Electronic dipole moment: 31 -5.662714e-01 1.349071e-01 -2.062800e-01 6.175878e-01 -1.439319e+00 3.428998e-01 -5.243116e-01 1.569752e+00 > Electronic dipole moment: 32 -2.597795e-01 2.602975e-02 -1.055096e-01 2.815940e-01 -6.602937e-01 6.616105e-02 -2.681787e-01 7.157408e-01 > Electronic dipole moment: 33 -6.807381e-01 8.864737e-02 -1.454359e-01 7.017224e-01 -1.730264e+00 2.253192e-01 -3.696612e-01 1.783601e+00 > Electronic dipole moment: 34 -4.896774e-01 1.062414e-01 -1.809036e-01 5.327263e-01 -1.244636e+00 2.700387e-01 -4.598112e-01 1.354055e+00 > Electronic dipole moment: 35 -5.017399e-01 1.281570e-01 -1.226175e-01 5.321674e-01 -1.275296e+00 3.257426e-01 -3.116625e-01 1.352635e+00 > Electronic dipole moment: 36 -1.042805e+00 -1.748192e-01 2.396786e-01 1.084182e+00 -2.650547e+00 -4.443463e-01 6.092023e-01 2.755716e+00 > Electronic dipole moment: 37 -3.031784e-01 -6.575109e-02 -5.320249e-02 3.147552e-01 -7.706027e-01 -1.671226e-01 -1.352273e-01 8.000280e-01 > Electronic dipole moment: 38 1.297061e-02 -3.307162e-02 -6.387989e-02 7.309315e-02 3.296800e-02 -8.405968e-02 -1.623665e-01 1.857843e-01 > Electronic dipole moment: 39 -2.733187e-02 7.256804e-02 -9.624687e-02 1.235986e-01 -6.947069e-02 1.844496e-01 -2.446352e-01 3.141564e-01 > Electronic dipole moment: 40 -2.174705e-01 -1.160575e-02 -9.254176e-02 2.366265e-01 -5.527550e-01 -2.949889e-02 -2.352177e-01 6.014446e-01 > Electronic dipole moment: 41 -2.196334e-01 -7.890735e-04 7.877284e-03 2.197760e-01 -5.582524e-01 -2.005625e-03 2.002206e-02 5.586149e-01 > Electronic dipole moment: 42 -1.966213e-01 -2.834647e-02 1.740329e-02 1.994150e-01 -4.997617e-01 -7.204955e-02 4.423477e-02 5.068625e-01 > Electronic dipole moment: 43 -1.272005e+00 -1.563415e-01 1.323029e-01 1.288388e+00 -3.233115e+00 -3.973804e-01 3.362805e-01 3.274756e+00 > Electronic dipole moment: 44 -8.056928e-01 -1.381510e-01 1.392629e-02 8.175699e-01 -2.047867e+00 -3.511448e-01 3.539709e-02 2.078056e+00 > Electronic dipole moment: 45 -7.603447e-01 -5.539036e-02 -1.009551e-01 7.690150e-01 -1.932604e+00 -1.407883e-01 -2.566023e-01 1.954642e+00 > Electronic dipole moment: 46 -5.778984e-01 2.096380e-01 -1.857096e-01 6.421859e-01 -1.468871e+00 5.328467e-01 -4.720269e-01 1.632274e+00 > Electronic dipole moment: 47 -5.759346e-01 -1.020089e-01 -2.924998e-02 5.856296e-01 -1.463880e+00 -2.592807e-01 -7.434605e-02 1.488522e+00 > Electronic dipole moment: 48 -7.250444e-01 -2.387775e-03 -1.411346e-01 7.386569e-01 -1.842879e+00 -6.069119e-03 -3.587284e-01 1.877479e+00 > Electronic dipole moment: 49 -7.780633e-01 2.627333e-02 -4.146023e-02 7.796100e-01 -1.977640e+00 6.678015e-02 -1.053814e-01 1.981571e+00 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 -2.599271e-01 -4.856343e-01 8.303629e-01 9.964463e-01 -6.606689e-01 -1.234360e+00 2.110572e+00 2.532714e+00 > Transition dipole moment: 0 -> 2 -1.480477e-01 -7.679047e-01 -5.348234e-01 9.474343e-01 -3.762998e-01 -1.951820e+00 -1.359386e+00 2.408138e+00 > Transition dipole moment: 0 -> 3 -4.044737e-03 2.471716e-01 -3.503805e-01 4.288084e-01 -1.028070e-02 6.282476e-01 -8.905785e-01 1.089922e+00 > Transition dipole moment: 0 -> 4 -1.460894e-02 2.992777e-01 -7.638741e-01 8.205390e-01 -3.713224e-02 7.606881e-01 -1.941575e+00 2.085602e+00 > Transition dipole moment: 0 -> 5 2.697399e-01 -5.760025e-01 -6.422725e-02 6.392681e-01 6.856107e-01 -1.464053e+00 -1.632494e-01 1.624858e+00 > Transition dipole moment: 0 -> 6 4.134549e-01 5.684711e-01 3.136246e-01 7.697173e-01 1.050898e+00 1.444910e+00 7.971544e-01 1.956427e+00 > Transition dipole moment: 0 -> 7 -1.239892e+00 3.526208e-01 7.439159e-03 1.289081e+00 -3.151492e+00 8.962729e-01 1.890846e-02 3.276517e+00 > Transition dipole moment: 0 -> 8 -2.204906e-01 -1.901625e-01 6.510923e-02 2.983573e-01 -5.604314e-01 -4.833448e-01 1.654912e-01 7.583488e-01 > Transition dipole moment: 0 -> 9 1.788571e-01 4.004489e-01 3.763747e-01 5.779335e-01 4.546096e-01 1.017840e+00 9.566493e-01 1.468961e+00 > Transition dipole moment: 0 -> 10 -4.161640e-01 -1.661466e-01 5.329429e-01 6.962940e-01 -1.057784e+00 -4.223026e-01 1.354606e+00 1.769803e+00 > Transition dipole moment: 0 -> 11 -2.463092e-02 -5.009997e-01 -2.921897e-01 5.805017e-01 -6.260558e-02 -1.273414e+00 -7.426723e-01 1.475488e+00 > Transition dipole moment: 0 -> 12 1.798311e-01 5.404480e-02 -2.918581e-01 3.470464e-01 4.570851e-01 1.373682e-01 -7.418294e-01 8.821041e-01 > Transition dipole moment: 0 -> 13 -1.709357e-01 -2.683644e-01 1.090583e-01 3.363513e-01 -4.344753e-01 -6.821145e-01 2.771986e-01 8.549199e-01 > Transition dipole moment: 0 -> 14 -1.017608e-01 1.580387e-03 1.753717e-02 1.032730e-01 -2.586501e-01 4.016945e-03 4.457506e-02 2.624937e-01 > Transition dipole moment: 0 -> 15 7.757355e-02 7.240310e-03 -1.455621e-02 7.925882e-02 1.971723e-01 1.840304e-02 -3.699820e-02 2.014559e-01 > Transition dipole moment: 0 -> 16 5.731093e-01 -2.725366e-01 4.188444e-01 7.603691e-01 1.456699e+00 -6.927191e-01 1.064597e+00 1.932666e+00 > Transition dipole moment: 0 -> 17 5.851392e-02 -3.879190e-01 -4.748255e-01 6.159255e-01 1.487276e-01 -9.859919e-01 -1.206886e+00 1.565527e+00 > Transition dipole moment: 0 -> 18 -8.298715e-02 -5.145427e-01 2.052737e-01 5.601592e-01 -2.109323e-01 -1.307837e+00 5.217539e-01 1.423783e+00 > Transition dipole moment: 0 -> 19 -4.407353e-02 1.192718e-01 -6.320631e-02 1.419975e-01 -1.120238e-01 3.031588e-01 -1.606544e-01 3.609216e-01 > Transition dipole moment: 0 -> 20 -5.167145e-02 1.084507e-01 -1.425224e-01 1.863977e-01 -1.313357e-01 2.756541e-01 -3.622558e-01 4.737758e-01 > Transition dipole moment: 0 -> 21 -6.290767e-02 -1.071078e-01 1.435720e-01 1.898483e-01 -1.598954e-01 -2.722409e-01 3.649238e-01 4.825464e-01 > Transition dipole moment: 0 -> 22 3.930677e-01 8.430748e-02 6.892499e-03 4.020665e-01 9.990786e-01 2.142883e-01 1.751899e-02 1.021951e+00 > Transition dipole moment: 0 -> 23 -3.576385e-02 3.888058e-02 2.051879e-02 5.667251e-02 -9.090265e-02 9.882459e-02 5.215356e-02 1.440472e-01 > Transition dipole moment: 0 -> 24 9.269059e-03 -1.606000e-01 3.695451e-01 4.030407e-01 2.355960e-02 -4.082045e-01 9.392901e-01 1.024428e+00 > Transition dipole moment: 0 -> 25 -2.484084e-02 3.235495e-01 -2.923256e-02 3.258157e-01 -6.313913e-02 8.223809e-01 -7.430178e-02 8.281411e-01 > Transition dipole moment: 0 -> 26 -3.347635e-02 1.464531e-01 -4.098427e-01 4.365092e-01 -8.508842e-02 3.722466e-01 -1.041717e+00 1.109496e+00 > Transition dipole moment: 0 -> 27 -8.098577e-03 -6.203660e-03 -2.242201e-01 2.244521e-01 -2.058453e-02 -1.576813e-02 -5.699108e-01 5.705003e-01 > Transition dipole moment: 0 -> 28 3.867821e-02 7.299007e-02 -1.103226e-01 1.378210e-01 9.831021e-02 1.855223e-01 -2.804121e-01 3.503061e-01 > Transition dipole moment: 0 -> 29 -5.208203e-02 1.011159e-01 1.862813e-01 2.182606e-01 -1.323794e-01 2.570111e-01 4.734801e-01 5.547633e-01 > Transition dipole moment: 0 -> 30 -4.904669e-02 3.507736e-01 2.294154e-01 4.219943e-01 -1.246643e-01 8.915778e-01 5.831160e-01 1.072603e+00 > Transition dipole moment: 0 -> 31 -1.029126e-01 -3.135540e-02 9.181187e-02 1.414340e-01 -2.615778e-01 -7.969750e-02 2.333625e-01 3.594895e-01 > Transition dipole moment: 0 -> 32 -2.256728e-02 -3.374674e-01 -1.931126e-01 3.894689e-01 -5.736031e-02 -8.577568e-01 -4.908433e-01 9.899314e-01 > Transition dipole moment: 0 -> 33 -5.016829e-02 -9.848817e-02 7.855207e-02 1.355994e-01 -1.275151e-01 -2.503320e-01 1.996595e-01 3.446594e-01 > Transition dipole moment: 0 -> 34 1.591953e-02 2.655757e-01 2.803307e-01 3.864831e-01 4.046342e-02 6.750263e-01 7.125297e-01 9.823422e-01 > Transition dipole moment: 0 -> 35 5.474849e-02 3.187896e-01 -1.459395e-01 3.548557e-01 1.391568e-01 8.102825e-01 -3.709414e-01 9.019533e-01 > Transition dipole moment: 0 -> 36 4.408081e-01 -1.097543e-01 1.706478e-01 4.852612e-01 1.120423e+00 -2.789677e-01 4.337435e-01 1.233411e+00 > Transition dipole moment: 0 -> 37 1.060216e-01 1.026535e-05 3.973128e-02 1.132217e-01 2.694800e-01 2.609193e-05 1.009869e-01 2.877808e-01 > Transition dipole moment: 0 -> 38 1.426531e-01 1.235406e-02 -1.283045e-02 1.437608e-01 3.625882e-01 3.140089e-02 -3.261176e-02 3.654035e-01 > Transition dipole moment: 0 -> 39 8.491696e-01 -6.097982e-02 6.775116e-02 8.540479e-01 2.158374e+00 -1.549953e-01 1.722063e-01 2.170774e+00 > Transition dipole moment: 0 -> 40 2.241683e-01 3.110483e-03 -6.080113e-03 2.242723e-01 5.697792e-01 7.906062e-03 -1.545411e-02 5.700435e-01 > Transition dipole moment: 0 -> 41 -2.402892e-02 -1.318846e-02 1.009561e-03 2.742888e-02 -6.107543e-02 -3.352173e-02 2.566048e-03 6.971728e-02 > Transition dipole moment: 0 -> 42 2.559548e-01 -1.902397e-02 -6.554383e-03 2.567445e-01 6.505723e-01 -4.835412e-02 -1.665958e-02 6.525795e-01 > Transition dipole moment: 0 -> 43 -1.038499e+00 2.885308e-02 -3.094110e-02 1.039360e+00 -2.639601e+00 7.333724e-02 -7.864446e-02 2.641790e+00 > Transition dipole moment: 0 -> 44 3.104462e-01 -4.779923e-02 8.463827e-02 3.253079e-01 7.890756e-01 -1.214936e-01 2.151291e-01 8.268503e-01 > Transition dipole moment: 0 -> 45 -1.379918e-01 -1.520983e-01 -1.815779e-01 2.741280e-01 -3.507401e-01 -3.865955e-01 -4.615251e-01 6.967641e-01 > Transition dipole moment: 0 -> 46 -1.369031e-01 -1.474838e-01 1.420037e-01 2.462905e-01 -3.479730e-01 -3.748666e-01 3.609375e-01 6.260080e-01 > Transition dipole moment: 0 -> 47 -6.078378e-01 7.157275e-02 -3.428640e-02 6.129967e-01 -1.544970e+00 1.819198e-01 -8.714736e-02 1.558083e+00 > Transition dipole moment: 0 -> 48 -3.006773e-01 2.037752e-02 -4.685314e-02 3.049873e-01 -7.642455e-01 5.179451e-02 -1.190888e-01 7.752006e-01 > Transition dipole moment: 0 -> 49 -1.525214e-01 5.213764e-02 -2.069936e-02 1.625103e-01 -3.876709e-01 1.325207e-01 -5.261252e-02 4.130599e-01 < (inc. core rep.): -1.185671e+01 -3.226400e+02 < Total: -1.185671e+01 -3.226400e+02 > (inc. core rep.): -1.181883e+01 -3.216092e+02 > Total: -1.181883e+01 -3.216092e+02 < Energy of MO: 0 occ -1.267345e+00 -3.448648e+01 < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 < Energy of MO: 2 occ -5.676809e-01 -1.544751e+01 < Energy of MO: 3 occ -5.623204e-01 -1.530164e+01 < Energy of MO: 4 occ -4.990232e-01 -1.357922e+01 < Energy of MO: 5 occ -4.428092e-01 -1.204955e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 < Energy of MO: 7 unocc 1.458237e-01 3.968097e+00 < Energy of MO: 8 unocc 1.466727e-01 3.991199e+00 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 < Energy of MO: 10 unocc 1.540650e-01 4.192356e+00 < Energy of MO: 11 unocc 1.736402e-01 4.725029e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 0 occ -1.255014e+00 -3.415095e+01 > Energy of MO: 1 occ -8.131386e-01 -2.212681e+01 > Energy of MO: 2 occ -5.654192e-01 -1.538596e+01 > Energy of MO: 3 occ -5.412739e-01 -1.472893e+01 > Energy of MO: 4 occ -4.946442e-01 -1.346006e+01 > Energy of MO: 5 occ -4.399690e-01 -1.197226e+01 > Energy of MO: 6 occ -4.009067e-01 -1.090931e+01 > Energy of MO: 7 unocc 8.620794e-02 2.345856e+00 > Energy of MO: 8 unocc 1.467054e-01 3.992089e+00 > Energy of MO: 9 unocc 1.508413e-01 4.104633e+00 > Energy of MO: 10 unocc 1.528678e-01 4.159777e+00 > Energy of MO: 11 unocc 1.713301e-01 4.662168e+00 > Energy of MO: 12 unocc 1.764337e-01 4.801043e+00 > Energy of MO: 13 unocc 1.845853e-01 5.022861e+00 < Electronic energy(SCF): -1.212596e+01 -3.299668e+02 > Electronic energy(SCF): -1.208183e+01 -3.287660e+02 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.136329e+01 5.813293e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): 1.031151e-02 -2.199650e-02 -3.475434e-02 4.240327e-02 2.620924e-02 -5.590955e-02 -8.833674e-02 1.077784e-01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 3.802435e-02 -1.063357e-02 -2.067398e-02 4.456835e-02 9.664828e-02 -2.702783e-02 -5.254804e-02 1.132815e-01 < Core Dipole moment: -2.768356e-02 -1.132759e-02 -1.414086e-02 3.308561e-02 -7.036460e-02 -2.879186e-02 -3.594249e-02 8.409525e-02 > Core Dipole moment: -2.771284e-02 -1.136294e-02 -1.408036e-02 3.309644e-02 -7.043903e-02 -2.888171e-02 -3.578871e-02 8.412278e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174067e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159680e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160278e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677093e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744814e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.272753e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -9.558725e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.174272e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.683043e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.662961e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 4.804989e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 2.714037e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 3.246955e-02 < Excitation energies: 1 2.692487e-01 7.326689e+00 -6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 7.664853e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030798e+00 5.755808e-01 (6 -> 12) < Excitation energies: 6 3.012351e-01 8.197090e+00 5.901965e-01 (5 -> 13) < Excitation energies: 7 3.232265e-01 8.795511e+00 7.109711e-01 (6 -> 9) < Excitation energies: 8 3.247599e-01 8.837237e+00 8.509059e-01 (4 -> 7) < Excitation energies: 9 3.350520e-01 9.117301e+00 8.497812e-01 (6 -> 11) < Excitation energies: 10 3.402921e-01 9.259894e+00 8.920005e-01 (5 -> 11) < Excitation energies: 11 3.425933e-01 9.322514e+00 5.909318e-01 (5 -> 9) < Excitation energies: 12 3.464726e-01 9.428076e+00 5.804470e-01 (5 -> 8) < Excitation energies: 13 3.490867e-01 9.499210e+00 6.903366e-01 (5 -> 12) < Excitation energies: 14 3.606860e-01 9.814844e+00 5.942421e-01 (6 -> 12) < Excitation energies: 15 3.618416e-01 9.846290e+00 6.409510e-01 (6 -> 13) < Excitation energies: 16 3.879900e-01 1.055783e+01 8.832355e-01 (4 -> 8) < Excitation energies: 17 3.940773e-01 1.072348e+01 8.998390e-01 (4 -> 9) < Excitation energies: 18 4.002167e-01 1.089054e+01 8.968173e-01 (4 -> 10) < Excitation energies: 19 4.018506e-01 1.093500e+01 9.719787e-01 (4 -> 12) < Excitation energies: 20 4.052596e-01 1.102776e+01 9.665900e-01 (4 -> 13) < Excitation energies: 21 4.123022e-01 1.121940e+01 8.585631e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180130e+01 -7.759713e-01 (3 -> 7) < Excitation energies: 23 4.391959e-01 1.195122e+01 7.673891e-01 (2 -> 7) < Excitation energies: 24 4.635308e-01 1.261342e+01 8.270332e-01 (3 -> 8) < Excitation energies: 25 4.691325e-01 1.276585e+01 7.569643e-01 (3 -> 9) < Excitation energies: 26 4.719819e-01 1.284338e+01 7.527743e-01 (2 -> 8) < Excitation energies: 27 4.755809e-01 1.294132e+01 8.424564e-01 (2 -> 9) < Excitation energies: 28 4.765291e-01 1.296712e+01 8.266118e-01 (3 -> 10) < Excitation energies: 29 4.811603e-01 1.309314e+01 6.626780e-01 (2 -> 10) < Excitation energies: 30 4.873751e-01 1.326226e+01 5.357574e-01 (3 -> 12) < Excitation energies: 31 4.887777e-01 1.330042e+01 7.904321e-01 (3 -> 11) < Excitation energies: 32 4.931963e-01 1.342066e+01 8.266386e-01 (2 -> 11) < Excitation energies: 33 4.949814e-01 1.346924e+01 -7.421779e-01 (2 -> 12) < Excitation energies: 34 5.032861e-01 1.369522e+01 7.210769e-01 (2 -> 13) < Excitation energies: 35 5.036408e-01 1.370487e+01 6.324566e-01 (3 -> 13) < Excitation energies: 36 7.092524e-01 1.929990e+01 9.174478e-01 (1 -> 7) < Excitation energies: 37 7.140458e-01 1.943033e+01 9.307801e-01 (1 -> 8) < Excitation energies: 38 7.171679e-01 1.951529e+01 9.462599e-01 (1 -> 9) < Excitation energies: 39 7.269531e-01 1.978156e+01 9.547850e-01 (1 -> 10) < Excitation energies: 40 7.439531e-01 2.024416e+01 9.833080e-01 (1 -> 12) < Excitation energies: 41 7.468235e-01 2.032226e+01 9.741643e-01 (1 -> 11) < Excitation energies: 42 7.477842e-01 2.034841e+01 9.754065e-01 (1 -> 13) < Excitation energies: 43 1.107624e+00 3.014021e+01 -7.755955e-01 (0 -> 7) < Excitation energies: 44 1.149007e+00 3.126633e+01 9.355412e-01 (0 -> 8) < Excitation energies: 45 1.152996e+00 3.137488e+01 9.464874e-01 (0 -> 9) < Excitation energies: 46 1.162343e+00 3.162921e+01 9.558429e-01 (0 -> 10) < Excitation energies: 47 1.171342e+00 3.187408e+01 8.386377e-01 (0 -> 11) < Excitation energies: 48 1.176328e+00 3.200978e+01 9.933801e-01 (0 -> 12) < Excitation energies: 49 1.181422e+00 3.214839e+01 9.928424e-01 (0 -> 13) > Excitation energies: 1 2.430404e-01 6.613520e+00 5.339742e-01 (6 -> 7) > Excitation energies: 2 2.734919e-01 7.442153e+00 7.568820e-01 (5 -> 7) > Excitation energies: 3 2.757246e-01 7.502908e+00 -4.743835e-01 (6 -> 10) > Excitation energies: 4 2.795809e-01 7.607846e+00 5.641137e-01 (6 -> 8) > Excitation energies: 5 2.916218e-01 7.935496e+00 6.112587e-01 (5 -> 8) > Excitation energies: 6 3.035282e-01 8.259489e+00 5.191052e-01 (6 -> 9) > Excitation energies: 7 3.076956e-01 8.372889e+00 5.478487e-01 (6 -> 9) > Excitation energies: 8 3.097326e-01 8.428320e+00 5.346163e-01 (6 -> 12) > Excitation energies: 9 3.194638e-01 8.693123e+00 4.710625e-01 (4 -> 8) > Excitation energies: 10 3.233928e-01 8.800036e+00 4.186849e-01 (5 -> 9) > Excitation energies: 11 3.317682e-01 9.027944e+00 7.478936e-01 (6 -> 13) > Excitation energies: 12 3.354526e-01 9.128203e+00 -4.784445e-01 (6 -> 7) > Excitation energies: 13 3.385844e-01 9.213424e+00 -6.063371e-01 (5 -> 12) > Excitation energies: 14 3.425315e-01 9.320831e+00 -6.071609e-01 (5 -> 13) > Excitation energies: 15 3.487258e-01 9.489389e+00 5.817676e-01 (5 -> 12) > Excitation energies: 16 3.595166e-01 9.783022e+00 6.406226e-01 (4 -> 7) > Excitation energies: 17 3.870619e-01 1.053258e+01 5.848432e-01 (4 -> 9) > Excitation energies: 18 3.909342e-01 1.063795e+01 6.488471e-01 (4 -> 10) > Excitation energies: 19 3.953090e-01 1.075699e+01 6.467315e-01 (4 -> 11) > Excitation energies: 20 4.007986e-01 1.090637e+01 9.067535e-01 (4 -> 13) > Excitation energies: 21 4.039100e-01 1.099104e+01 -7.538916e-01 (4 -> 12) > Excitation energies: 22 4.150271e-01 1.129355e+01 -5.358333e-01 (3 -> 8) > Excitation energies: 23 4.196833e-01 1.142026e+01 8.744492e-01 (2 -> 7) > Excitation energies: 24 4.311466e-01 1.173219e+01 -5.314948e-01 (3 -> 10) > Excitation energies: 25 4.373152e-01 1.190005e+01 4.913325e-01 (3 -> 10) > Excitation energies: 26 4.404889e-01 1.198641e+01 6.507228e-01 (3 -> 9) > Excitation energies: 27 4.426742e-01 1.204588e+01 -6.299341e-01 (2 -> 8) > Excitation energies: 28 4.548524e-01 1.237726e+01 7.468174e-01 (3 -> 11) > Excitation energies: 29 4.715804e-01 1.283246e+01 7.616694e-01 (2 -> 9) > Excitation energies: 30 4.761886e-01 1.295785e+01 6.067298e-01 (2 -> 10) > Excitation energies: 31 4.826712e-01 1.313426e+01 6.627419e-01 (2 -> 10) > Excitation energies: 32 4.851847e-01 1.320265e+01 8.112865e-01 (3 -> 13) > Excitation energies: 33 4.862503e-01 1.323165e+01 8.247459e-01 (2 -> 11) > Excitation energies: 34 4.952898e-01 1.347763e+01 8.175068e-01 (2 -> 12) > Excitation energies: 35 4.987231e-01 1.357106e+01 9.225064e-01 (2 -> 13) > Excitation energies: 36 6.847811e-01 1.863399e+01 9.241660e-01 (1 -> 7) > Excitation energies: 37 6.982735e-01 1.900114e+01 8.903136e-01 (1 -> 8) > Excitation energies: 38 7.033224e-01 1.913853e+01 8.773472e-01 (1 -> 9) > Excitation energies: 39 7.131289e-01 1.940538e+01 9.080450e-01 (1 -> 10) > Excitation energies: 40 7.254487e-01 1.974062e+01 9.025606e-01 (1 -> 11) > Excitation energies: 41 7.345377e-01 1.998795e+01 9.267728e-01 (1 -> 13) > Excitation energies: 42 7.364644e-01 2.004038e+01 8.560321e-01 (1 -> 12) > Excitation energies: 43 1.099512e+00 2.991947e+01 -6.428238e-01 (0 -> 8) > Excitation energies: 44 1.114674e+00 3.033205e+01 9.349067e-01 (0 -> 7) > Excitation energies: 45 1.139618e+00 3.101083e+01 8.410729e-01 (0 -> 9) > Excitation energies: 46 1.146210e+00 3.119021e+01 9.416372e-01 (0 -> 10) > Excitation energies: 47 1.154140e+00 3.140599e+01 8.062463e-01 (0 -> 11) > Excitation energies: 48 1.163650e+00 3.166479e+01 8.582423e-01 (0 -> 12) > Excitation energies: 49 1.171015e+00 3.186520e+01 9.798261e-01 (0 -> 13) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777004e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517003e-02 2.358372e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994386e-02 3.474284e-01 < Total dipole moment: 5 6.134737e-02 4.042005e-02 9.202821e-03 7.404034e-02 1.559295e-01 1.027375e-01 2.339124e-02 1.881918e-01 < Total dipole moment: 6 1.579073e-02 2.969088e-02 5.734645e-03 3.411424e-02 4.013605e-02 7.546670e-02 1.457602e-02 8.670978e-02 < Total dipole moment: 7 -1.877702e-02 -1.127230e-01 -9.623565e-03 1.146808e-01 -4.772644e-02 -2.865135e-01 -2.446067e-02 2.914895e-01 < Total dipole moment: 8 -1.020533e-01 -6.570840e-02 -5.453494e-02 1.330659e-01 -2.593936e-01 -1.670141e-01 -1.386140e-01 3.382198e-01 < Total dipole moment: 9 1.872434e-02 -1.615989e-02 -4.877231e-03 2.520972e-02 4.759253e-02 -4.107435e-02 -1.239669e-02 6.407674e-02 < Total dipole moment: 10 -3.566961e-02 -3.173388e-02 -5.691086e-03 4.808065e-02 -9.066313e-02 -8.065949e-02 -1.446530e-02 1.222088e-01 < Total dipole moment: 11 -4.605804e-02 -1.014457e-01 -1.989751e-02 1.131746e-01 -1.170679e-01 -2.578493e-01 -5.057444e-02 2.876611e-01 < Total dipole moment: 12 -2.256333e-02 -8.375947e-02 -1.781753e-02 8.855629e-02 -5.735027e-02 -2.128954e-01 -4.528765e-02 2.250877e-01 < Total dipole moment: 13 1.788713e-02 -2.108186e-02 -2.123158e-03 2.772908e-02 4.546456e-02 -5.358476e-02 -5.396531e-03 7.048032e-02 < Total dipole moment: 14 4.507887e-02 1.926036e-02 8.382219e-03 4.973256e-02 1.145791e-01 4.895497e-02 2.130548e-02 1.264076e-01 < Total dipole moment: 15 4.702356e-02 8.169822e-03 7.118446e-03 4.825592e-02 1.195220e-01 2.076562e-02 1.809329e-02 1.226543e-01 < Total dipole moment: 16 -6.417078e-02 -5.467519e-02 -5.517183e-02 1.007531e-01 -1.631059e-01 -1.389705e-01 -1.402328e-01 2.560890e-01 < Total dipole moment: 17 -5.673133e-02 -1.853095e-01 -7.168003e-03 1.939315e-01 -1.441967e-01 -4.710097e-01 -1.821925e-02 4.929247e-01 < Total dipole moment: 18 9.642316e-02 1.124035e-01 2.132023e-02 1.496213e-01 2.450833e-01 2.857013e-01 5.419063e-02 3.802995e-01 < Total dipole moment: 19 3.092108e-02 -2.606316e-02 -1.070343e-02 4.183258e-02 7.859355e-02 -6.624596e-02 -2.720541e-02 1.063278e-01 < Total dipole moment: 20 -3.167081e-02 -2.757799e-02 -1.562516e-02 4.480772e-02 -8.049918e-02 -7.009628e-02 -3.971520e-02 1.138899e-01 < Total dipole moment: 21 -4.542667e-02 -5.110687e-02 -2.244204e-02 7.196624e-02 -1.154631e-01 -1.299007e-01 -5.704199e-02 1.829200e-01 < Total dipole moment: 22 -1.369511e-01 -6.865155e-02 -3.638383e-02 1.574561e-01 -3.480951e-01 -1.744949e-01 -9.247848e-02 4.002136e-01 < Total dipole moment: 23 -8.032817e-02 -3.575510e-02 -5.083284e-02 1.015629e-01 -2.041739e-01 -9.088042e-02 -1.292042e-01 2.581471e-01 < Total dipole moment: 24 -8.603576e-02 -5.950834e-02 -3.675322e-02 1.108792e-01 -2.186811e-01 -1.512551e-01 -9.341739e-02 2.818268e-01 < Total dipole moment: 25 -7.588016e-02 -1.365618e-01 -9.366235e-03 1.565077e-01 -1.928682e-01 -3.471055e-01 -2.380660e-02 3.978029e-01 < Total dipole moment: 26 -6.081378e-02 -6.727394e-02 -3.836665e-02 9.846877e-02 -1.545733e-01 -1.709933e-01 -9.751831e-02 2.502827e-01 < Total dipole moment: 27 -5.179810e-02 -1.444664e-01 -1.104970e-02 1.538690e-01 -1.316577e-01 -3.671970e-01 -2.808554e-02 3.910961e-01 < Total dipole moment: 28 3.548944e-02 6.725752e-02 2.430446e-02 7.983597e-02 9.020518e-02 1.709516e-01 6.177580e-02 2.029228e-01 < Total dipole moment: 29 3.965608e-02 5.523000e-02 5.264865e-03 6.819587e-02 1.007957e-01 1.403807e-01 1.338195e-02 1.733366e-01 < Total dipole moment: 30 8.151440e-03 1.908041e-02 -1.697572e-04 2.074938e-02 2.071890e-02 4.849757e-02 -4.314799e-04 5.273967e-02 < Total dipole moment: 31 -6.886446e-02 -3.267630e-02 -8.107506e-03 7.665368e-02 -1.750360e-01 -8.305489e-02 -2.060723e-02 1.948342e-01 < Total dipole moment: 32 -2.993043e-02 -5.470745e-03 -2.326795e-02 3.830349e-02 -7.607557e-02 -1.390525e-02 -5.914124e-02 9.735777e-02 < Total dipole moment: 33 -1.368656e-02 -2.122919e-02 -1.105117e-02 2.757044e-02 -3.478778e-02 -5.395924e-02 -2.808927e-02 7.007708e-02 < Total dipole moment: 34 -2.259180e-02 -1.300630e-02 -1.063963e-02 2.815590e-02 -5.742264e-02 -3.305872e-02 -2.704324e-02 7.156518e-02 < Total dipole moment: 35 -2.375625e-02 -1.591389e-02 -7.707714e-03 2.961453e-02 -6.038237e-02 -4.044909e-02 -1.959106e-02 7.527263e-02 < Total dipole moment: 36 -8.078246e-02 -6.332925e-02 -5.641815e-02 1.171299e-01 -2.053286e-01 -1.609669e-01 -1.434007e-01 2.977145e-01 < Total dipole moment: 37 -3.971227e-02 -5.099888e-02 -5.460579e-02 8.461526e-02 -1.009385e-01 -1.296263e-01 -1.387941e-01 2.150706e-01 < Total dipole moment: 38 -2.204619e-02 -1.947583e-01 7.020929e-04 1.960033e-01 -5.603584e-02 -4.950262e-01 1.784543e-03 4.981909e-01 < Total dipole moment: 39 1.356512e-01 1.282651e-01 2.846399e-02 1.888475e-01 3.447910e-01 3.260175e-01 7.234826e-02 4.800026e-01 < Total dipole moment: 40 6.054991e-02 -2.438796e-02 -6.974024e-03 6.564831e-02 1.539025e-01 -6.198803e-02 -1.772620e-02 1.668614e-01 < Total dipole moment: 41 -1.173231e-03 -3.529062e-02 -1.083483e-02 3.693504e-02 -2.982058e-03 -8.969982e-02 -2.753939e-02 9.387954e-02 < Total dipole moment: 42 -1.333850e-03 -2.703712e-02 -1.076050e-02 2.913029e-02 -3.390310e-03 -6.872153e-02 -2.735047e-02 7.404182e-02 < Total dipole moment: 43 -1.152054e-01 -8.558150e-02 -5.647695e-02 1.542275e-01 -2.928229e-01 -2.175265e-01 -1.435501e-01 3.920072e-01 < Total dipole moment: 44 -9.481779e-02 -7.690645e-02 -6.751909e-02 1.395129e-01 -2.410028e-01 -1.954767e-01 -1.716164e-01 3.546064e-01 < Total dipole moment: 45 -7.302245e-02 -2.177571e-01 -1.062354e-02 2.299201e-01 -1.856046e-01 -5.534833e-01 -2.700234e-02 5.843988e-01 < Total dipole moment: 46 8.242423e-02 9.971674e-02 1.686426e-02 1.304668e-01 2.095015e-01 2.534547e-01 4.286469e-02 3.316136e-01 < Total dipole moment: 47 -7.841085e-02 -6.842380e-02 -3.638666e-02 1.102455e-01 -1.993005e-01 -1.739160e-01 -9.248569e-02 2.802161e-01 < Total dipole moment: 48 7.877803e-03 -5.058633e-02 -1.871814e-02 5.451060e-02 2.002338e-02 -1.285776e-01 -4.757677e-02 1.385521e-01 < Total dipole moment: 49 -5.484688e-02 -5.066612e-02 -2.310483e-02 7.816054e-02 -1.394069e-01 -1.287805e-01 -5.872662e-02 1.986643e-01 > Total dipole moment: 0 1.031151e-02 -2.199650e-02 -3.475434e-02 4.240327e-02 2.620924e-02 -5.590955e-02 -8.833674e-02 1.077784e-01 > Total dipole moment: 1 -4.863257e-01 -1.357251e-01 1.474936e-01 5.260117e-01 -1.236117e+00 -3.449788e-01 3.748914e-01 1.336989e+00 > Total dipole moment: 2 1.968800e-01 6.868354e-02 -1.652950e-01 2.660857e-01 5.004192e-01 1.745762e-01 -4.201380e-01 6.763225e-01 > Total dipole moment: 3 -4.734017e-01 -1.671412e-01 2.186365e-01 5.475831e-01 -1.203267e+00 -4.248306e-01 5.557186e-01 1.391818e+00 > Total dipole moment: 4 -6.170897e-01 -2.130625e-01 1.910573e-01 6.802193e-01 -1.568486e+00 -5.415511e-01 4.856194e-01 1.728945e+00 > Total dipole moment: 5 -1.520345e-01 -2.788821e-02 -2.607338e-02 1.567548e-01 -3.864332e-01 -7.088479e-02 -6.627193e-02 3.984310e-01 > Total dipole moment: 6 -4.299426e-01 -1.459660e-01 1.730715e-01 4.859120e-01 -1.092805e+00 -3.710087e-01 4.399040e-01 1.235065e+00 > Total dipole moment: 7 -4.220863e-01 -8.950045e-02 1.427170e-01 4.544615e-01 -1.072836e+00 -2.274875e-01 3.627505e-01 1.155126e+00 > Total dipole moment: 8 -2.177376e-01 -8.302258e-02 8.826027e-02 2.491833e-01 -5.534339e-01 -2.110224e-01 2.243353e-01 6.333608e-01 > Total dipole moment: 9 -5.482327e-01 -1.725279e-01 2.097023e-01 6.118006e-01 -1.393469e+00 -4.385222e-01 5.330101e-01 1.555042e+00 > Total dipole moment: 10 -4.499459e-01 -1.268421e-01 1.577993e-01 4.933973e-01 -1.143649e+00 -3.224005e-01 4.010859e-01 1.254091e+00 > Total dipole moment: 11 -6.749869e-01 -1.762711e-01 2.694214e-01 7.478414e-01 -1.715646e+00 -4.480366e-01 6.848011e-01 1.900824e+00 > Total dipole moment: 12 -2.493968e-01 -4.133097e-02 6.358887e-02 2.606733e-01 -6.339037e-01 -1.050529e-01 1.616268e-01 6.625656e-01 > Total dipole moment: 13 -1.277848e-01 -1.655432e-02 6.176289e-02 1.428903e-01 -3.247965e-01 -4.207690e-02 1.569856e-01 3.631911e-01 > Total dipole moment: 14 -4.969384e-01 -1.265035e-01 1.899464e-01 5.468368e-01 -1.263092e+00 -3.215398e-01 4.827957e-01 1.389921e+00 > Total dipole moment: 15 -1.586329e-01 -1.194419e-01 1.441607e-01 2.453835e-01 -4.032047e-01 -3.035910e-01 3.664199e-01 6.237027e-01 > Total dipole moment: 16 1.744859e-01 2.247143e-02 -1.546764e-01 2.342543e-01 4.434990e-01 5.711670e-02 -3.931482e-01 5.954151e-01 > Total dipole moment: 17 -1.329119e-01 -8.288519e-02 8.154008e-02 1.765908e-01 -3.378284e-01 -2.106732e-01 2.072543e-01 4.488491e-01 > Total dipole moment: 18 -1.139036e-01 -1.455556e-01 1.522935e-01 2.394865e-01 -2.895141e-01 -3.699655e-01 3.870916e-01 6.087141e-01 > Total dipole moment: 19 -1.421267e-01 -9.883622e-02 9.650338e-02 1.981956e-01 -3.612502e-01 -2.512167e-01 2.452872e-01 5.037632e-01 > Total dipole moment: 20 4.793212e-02 -8.556875e-02 5.132788e-02 1.106980e-01 1.218313e-01 -2.174941e-01 1.304625e-01 2.813663e-01 > Total dipole moment: 21 2.288755e-01 -2.293870e-02 -7.978414e-03 2.301605e-01 5.817436e-01 -5.830436e-02 -2.027911e-02 5.850097e-01 > Total dipole moment: 22 4.903014e-01 5.366790e-02 -2.011451e-01 5.326679e-01 1.246222e+00 1.364102e-01 -5.112600e-01 1.353907e+00 > Total dipole moment: 23 5.414166e-01 1.416777e-01 -3.397252e-01 6.546890e-01 1.376144e+00 3.601089e-01 -8.634955e-01 1.664054e+00 > Total dipole moment: 24 5.540820e-01 -1.018219e-02 -1.567696e-01 5.759229e-01 1.408336e+00 -2.588056e-02 -3.984687e-01 1.463850e+00 > Total dipole moment: 25 6.250572e-01 4.138913e-02 -2.107518e-01 6.609281e-01 1.588737e+00 1.052007e-01 -5.356778e-01 1.679912e+00 > Total dipole moment: 26 7.280953e-01 1.702517e-01 -2.811508e-01 7.988456e-01 1.850634e+00 4.327367e-01 -7.146143e-01 2.030463e+00 > Total dipole moment: 27 3.002633e-02 8.895196e-03 -1.140902e-01 1.183101e-01 7.631933e-02 2.260934e-02 -2.899884e-01 3.007143e-01 > Total dipole moment: 28 5.452343e-01 1.426660e-01 -2.532123e-01 6.178596e-01 1.385848e+00 3.626208e-01 -6.436015e-01 1.570443e+00 > Total dipole moment: 29 5.763649e-03 3.819412e-02 -5.065535e-02 6.370224e-02 1.464974e-02 9.707980e-02 -1.287531e-01 1.619150e-01 > Total dipole moment: 30 3.366395e-01 -8.360638e-02 -2.202047e-02 3.475645e-01 8.556524e-01 -2.125063e-01 -5.597045e-02 8.834210e-01 > Total dipole moment: 31 2.492502e-01 -1.090251e-01 2.273085e-02 2.729997e-01 6.335310e-01 -2.771143e-01 5.777606e-02 6.938962e-01 > Total dipole moment: 32 7.313661e-01 7.542514e-02 -2.152444e-01 7.661041e-01 1.858948e+00 1.917116e-01 -5.470967e-01 1.947243e+00 > Total dipole moment: 33 -2.063665e-01 1.125592e-02 -3.417365e-02 2.094795e-01 -5.245314e-01 2.860971e-02 -8.686076e-02 5.324439e-01 > Total dipole moment: 34 1.242851e-01 -4.310241e-02 2.115975e-02 1.332379e-01 3.159012e-01 -1.095554e-01 5.378274e-02 3.386569e-01 > Total dipole moment: 35 1.025695e-01 -3.034055e-02 -3.975831e-02 1.141130e-01 2.607056e-01 -7.711801e-02 -1.010556e-01 2.900463e-01 > Total dipole moment: 36 4.534609e-01 2.143111e-01 -4.647502e-01 6.837754e-01 1.152583e+00 5.447247e-01 -1.181278e+00 1.737984e+00 > Total dipole moment: 37 -2.458451e-01 2.722331e-02 -2.413278e-01 3.455721e-01 -6.248762e-01 6.919477e-02 -6.133942e-01 8.783567e-01 > Total dipole moment: 38 -1.627706e-01 1.091290e-01 -1.173642e-01 2.284245e-01 -4.137216e-01 2.773783e-01 -2.983101e-01 5.805973e-01 > Total dipole moment: 39 -1.669697e-01 -1.599073e-01 3.193376e-02 2.333860e-01 -4.243949e-01 -4.064440e-01 8.116754e-02 5.932081e-01 > Total dipole moment: 40 -3.322145e-01 9.317599e-02 -1.271444e-01 3.677145e-01 -8.444052e-01 2.368298e-01 -3.231689e-01 9.346372e-01 > Total dipole moment: 41 -3.435910e-02 3.482383e-02 -1.402005e-01 1.484904e-01 -8.733213e-02 8.851337e-02 -3.563541e-01 3.774252e-01 > Total dipole moment: 42 -6.640648e-02 3.842132e-02 -7.934771e-02 1.103725e-01 -1.687885e-01 9.765728e-02 -2.016818e-01 2.805388e-01 > Total dipole moment: 43 1.303835e-01 1.676297e-02 -1.832817e-01 2.255505e-01 3.314018e-01 4.260723e-02 -4.658557e-01 5.732923e-01 > Total dipole moment: 44 7.553384e-01 1.740906e-01 -4.744948e-01 9.088393e-01 1.919879e+00 4.424942e-01 -1.206046e+00 2.310040e+00 > Total dipole moment: 45 1.258102e-01 5.513926e-02 -1.270600e-01 1.871170e-01 3.197778e-01 1.401501e-01 -3.229543e-01 4.756042e-01 > Total dipole moment: 46 7.327019e-02 -2.445085e-01 8.908256e-02 2.703491e-01 1.862343e-01 -6.214789e-01 2.264253e-01 6.871591e-01 > Total dipole moment: 47 -2.492276e-02 3.144382e-02 -1.346942e-01 1.405432e-01 -6.334735e-02 7.992224e-02 -3.423586e-01 3.572252e-01 > Total dipole moment: 48 1.977461e-01 -2.299608e-02 -5.673117e-02 2.070043e-01 5.026206e-01 -5.845021e-02 -1.441963e-01 5.261525e-01 > Total dipole moment: 49 2.625080e-01 -1.967232e-02 -1.313159e-01 2.941791e-01 6.672289e-01 -5.000207e-02 -3.337719e-01 7.477288e-01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869706e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294066e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649762e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452725e-01 9.588635e-02 4.264423e-01 < Electronic dipole moment: 5 8.903093e-02 5.174764e-02 2.334368e-02 1.055900e-01 2.262941e-01 1.315294e-01 5.933374e-02 2.683831e-01 < Electronic dipole moment: 6 4.347429e-02 4.101847e-02 1.987551e-02 6.298860e-02 1.105006e-01 1.042586e-01 5.051851e-02 1.601011e-01 < Electronic dipole moment: 7 8.906536e-03 -1.013955e-01 4.517297e-03 1.018861e-01 2.263816e-02 -2.577216e-01 1.148182e-02 2.589686e-01 < Electronic dipole moment: 8 -7.436972e-02 -5.438081e-02 -4.039408e-02 1.005973e-01 -1.890290e-01 -1.382223e-01 -1.026715e-01 2.556928e-01 < Electronic dipole moment: 9 4.640790e-02 -4.832301e-03 9.263631e-03 4.756952e-02 1.179571e-01 -1.228249e-02 2.354581e-02 1.209097e-01 < Electronic dipole moment: 10 -7.986053e-03 -2.040629e-02 8.449776e-03 2.348600e-02 -2.029853e-02 -5.186762e-02 2.147719e-02 5.969548e-02 < Electronic dipole moment: 11 -1.837448e-02 -9.011811e-02 -5.756650e-03 9.215224e-02 -4.670328e-02 -2.290574e-01 -1.463195e-02 2.342277e-01 < Electronic dipole moment: 12 5.120230e-03 -7.243188e-02 -3.676667e-03 7.270565e-02 1.301433e-02 -1.841035e-01 -9.345157e-03 1.847994e-01 < Electronic dipole moment: 13 4.557069e-02 -9.754273e-03 1.201770e-02 4.812753e-02 1.158292e-01 -2.479289e-02 3.054596e-02 1.223280e-01 < Electronic dipole moment: 14 7.276243e-02 3.058795e-02 2.252308e-02 8.208095e-02 1.849437e-01 7.774683e-02 5.724797e-02 2.086290e-01 < Electronic dipole moment: 15 7.470712e-02 1.949741e-02 2.125931e-02 8.008284e-02 1.898866e-01 4.955748e-02 5.403578e-02 2.035503e-01 < Electronic dipole moment: 16 -3.648722e-02 -4.334761e-02 -4.103097e-02 6.995622e-02 -9.274128e-02 -1.101786e-01 -1.042903e-01 1.778110e-01 < Electronic dipole moment: 17 -2.904778e-02 -1.739819e-01 6.972859e-03 1.765279e-01 -7.383210e-02 -4.422179e-01 1.772324e-02 4.486891e-01 < Electronic dipole moment: 18 1.241067e-01 1.237311e-01 3.546109e-02 1.787998e-01 3.154479e-01 3.144932e-01 9.013312e-02 4.544637e-01 < Electronic dipole moment: 19 5.860464e-02 -1.473557e-02 3.437432e-03 6.052649e-02 1.489582e-01 -3.745410e-02 8.737083e-03 1.538430e-01 < Electronic dipole moment: 20 -3.987248e-03 -1.625041e-02 -1.484296e-03 1.679813e-02 -1.013458e-02 -4.130442e-02 -3.772704e-03 4.269658e-02 < Electronic dipole moment: 21 -1.774311e-02 -3.977928e-02 -8.301181e-03 4.434094e-02 -4.509849e-02 -1.011089e-01 -2.109950e-02 1.127034e-01 < Electronic dipole moment: 22 -1.092676e-01 -5.732396e-02 -2.224296e-02 1.253802e-01 -2.777305e-01 -1.457030e-01 -5.653599e-02 3.186847e-01 < Electronic dipole moment: 23 -5.264461e-02 -2.442751e-02 -3.669197e-02 6.866192e-02 -1.338093e-01 -6.208856e-02 -9.326172e-02 1.745212e-01 < Electronic dipole moment: 24 -5.835220e-02 -4.818075e-02 -2.261236e-02 7.897900e-02 -1.483165e-01 -1.224633e-01 -5.747490e-02 2.007446e-01 < Electronic dipole moment: 25 -4.819660e-02 -1.252342e-01 4.774627e-03 1.342733e-01 -1.225036e-01 -3.183137e-01 1.213589e-02 3.412887e-01 < Electronic dipole moment: 26 -3.313023e-02 -5.594636e-02 -2.422579e-02 6.938656e-02 -8.420865e-02 -1.422015e-01 -6.157582e-02 1.763631e-01 < Electronic dipole moment: 27 -2.411454e-02 -1.331388e-01 3.091163e-03 1.353403e-01 -6.129306e-02 -3.384051e-01 7.856954e-03 3.440009e-01 < Electronic dipole moment: 28 6.317300e-02 7.858511e-02 3.844533e-02 1.079096e-01 1.605698e-01 1.997435e-01 9.771829e-02 2.742790e-01 < Electronic dipole moment: 29 6.733964e-02 6.655759e-02 1.940573e-02 9.664948e-02 1.711603e-01 1.691726e-01 4.932445e-02 2.456585e-01 < Electronic dipole moment: 30 3.583500e-02 3.040800e-02 1.397110e-02 4.903045e-02 9.108350e-02 7.728943e-02 3.551101e-02 1.246230e-01 < Electronic dipole moment: 31 -4.118090e-02 -2.134871e-02 6.033356e-03 4.677644e-02 -1.046714e-01 -5.426303e-02 1.533526e-02 1.188939e-01 < Electronic dipole moment: 32 -2.246869e-03 5.856843e-03 -9.127087e-03 1.107496e-02 -5.710972e-03 1.488661e-02 -2.319875e-02 2.814975e-02 < Electronic dipole moment: 33 1.399700e-02 -9.901607e-03 3.089696e-03 1.742136e-02 3.557682e-02 -2.516738e-02 7.853226e-03 4.428070e-02 < Electronic dipole moment: 34 5.091760e-03 -1.678710e-03 3.501236e-03 6.403338e-03 1.294197e-02 -4.266856e-03 8.899257e-03 1.627567e-02 < Electronic dipole moment: 35 3.927312e-03 -4.586305e-03 6.433148e-03 8.822889e-03 9.982233e-03 -1.165723e-02 1.635144e-02 2.242555e-02 < Electronic dipole moment: 36 -5.309890e-02 -5.200166e-02 -4.227729e-02 8.550459e-02 -1.349640e-01 -1.321751e-01 -1.074582e-01 2.173310e-01 < Electronic dipole moment: 37 -1.202871e-02 -3.967129e-02 -4.046492e-02 5.793023e-02 -3.057393e-02 -1.008344e-01 -1.028516e-01 1.472440e-01 < Electronic dipole moment: 38 5.637368e-03 -1.834307e-01 1.484295e-02 1.841166e-01 1.432876e-02 -4.662344e-01 3.772704e-02 4.679777e-01 < Electronic dipole moment: 39 1.633347e-01 1.395927e-01 4.260485e-02 2.190423e-01 4.151556e-01 3.548094e-01 1.082907e-01 5.567502e-01 < Electronic dipole moment: 40 8.823347e-02 -1.306038e-02 7.166838e-03 8.948230e-02 2.242671e-01 -3.319617e-02 1.821629e-02 2.274414e-01 < Electronic dipole moment: 41 2.651033e-02 -2.396303e-02 3.306035e-03 3.588808e-02 6.738255e-02 -6.090795e-02 8.403104e-03 9.121841e-02 < Electronic dipole moment: 42 2.634971e-02 -1.570954e-02 3.380360e-03 3.086298e-02 6.697429e-02 -3.992967e-02 8.592021e-03 7.844589e-02 < Electronic dipole moment: 43 -8.752182e-02 -7.425391e-02 -4.233609e-02 1.223358e-01 -2.224583e-01 -1.887346e-01 -1.076076e-01 3.109467e-01 < Electronic dipole moment: 44 -6.713423e-02 -6.557887e-02 -5.337823e-02 1.079668e-01 -1.706382e-01 -1.666849e-01 -1.356740e-01 2.744243e-01 < Electronic dipole moment: 45 -4.533889e-02 -2.064295e-01 3.517326e-03 2.113791e-01 -1.152400e-01 -5.246915e-01 8.940152e-03 5.372721e-01 < Electronic dipole moment: 46 1.101078e-01 1.110443e-01 3.100512e-02 1.594236e-01 2.798661e-01 2.822466e-01 7.880718e-02 4.052145e-01 < Electronic dipole moment: 47 -5.072729e-02 -5.709621e-02 -2.224580e-02 7.954943e-02 -1.289359e-01 -1.451241e-01 -5.654320e-02 2.021945e-01 < Electronic dipole moment: 48 3.556136e-02 -3.925874e-02 -4.577276e-03 5.316776e-02 9.038798e-02 -9.978578e-02 -1.163428e-02 1.351390e-01 < Electronic dipole moment: 49 -2.716332e-02 -3.933854e-02 -8.963964e-03 4.863866e-02 -6.904229e-02 -9.998860e-02 -2.278413e-02 1.236272e-01 > Electronic dipole moment: 0 3.802435e-02 -1.063357e-02 -2.067398e-02 4.456835e-02 9.664828e-02 -2.702783e-02 -5.254804e-02 1.132815e-01 > Electronic dipole moment: 1 -4.586128e-01 -1.243621e-01 1.615739e-01 5.018942e-01 -1.165678e+00 -3.160971e-01 4.106801e-01 1.275688e+00 > Electronic dipole moment: 2 2.245929e-01 8.004648e-02 -1.512146e-01 2.823389e-01 5.708582e-01 2.034579e-01 -3.843493e-01 7.176340e-01 > Electronic dipole moment: 3 -4.456888e-01 -1.557783e-01 2.327168e-01 5.263673e-01 -1.132828e+00 -3.959489e-01 5.915073e-01 1.337892e+00 > Electronic dipole moment: 4 -5.893769e-01 -2.016996e-01 2.051377e-01 6.558424e-01 -1.498047e+00 -5.126693e-01 5.214081e-01 1.666986e+00 > Electronic dipole moment: 5 -1.243216e-01 -1.652528e-02 -1.199302e-02 1.259873e-01 -3.159942e-01 -4.200307e-02 -3.048323e-02 3.202277e-01 > Electronic dipole moment: 6 -4.022298e-01 -1.346031e-01 1.871519e-01 4.636083e-01 -1.022366e+00 -3.421270e-01 4.756927e-01 1.178375e+00 > Electronic dipole moment: 7 -3.943734e-01 -7.813751e-02 1.567974e-01 4.315336e-01 -1.002397e+00 -1.986058e-01 3.985392e-01 1.096849e+00 > Electronic dipole moment: 8 -1.900248e-01 -7.165964e-02 1.023406e-01 2.274162e-01 -4.829949e-01 -1.821407e-01 2.601240e-01 5.780344e-01 > Electronic dipole moment: 9 -5.205199e-01 -1.611649e-01 2.237826e-01 5.890617e-01 -1.323030e+00 -4.096405e-01 5.687988e-01 1.497246e+00 > Electronic dipole moment: 10 -4.222331e-01 -1.154791e-01 1.718797e-01 4.702753e-01 -1.073210e+00 -2.935188e-01 4.368746e-01 1.195321e+00 > Electronic dipole moment: 11 -6.472740e-01 -1.649082e-01 2.835018e-01 7.256250e-01 -1.645207e+00 -4.191549e-01 7.205898e-01 1.844355e+00 > Electronic dipole moment: 12 -2.216840e-01 -2.996803e-02 7.766923e-02 2.368003e-01 -5.634646e-01 -7.617116e-02 1.974155e-01 6.018865e-01 > Electronic dipole moment: 13 -1.000719e-01 -5.191383e-03 7.584325e-02 1.256723e-01 -2.543575e-01 -1.319518e-02 1.927743e-01 3.194273e-01 > Electronic dipole moment: 14 -4.692255e-01 -1.151405e-01 2.040267e-01 5.244586e-01 -1.192653e+00 -2.926581e-01 5.185844e-01 1.333041e+00 > Electronic dipole moment: 15 -1.309201e-01 -1.080789e-01 1.582410e-01 2.320805e-01 -3.327657e-01 -2.747093e-01 4.022086e-01 5.898898e-01 > Electronic dipole moment: 16 2.021987e-01 3.383437e-02 -1.405960e-01 2.485887e-01 5.139380e-01 8.599841e-02 -3.573595e-01 6.318495e-01 > Electronic dipole moment: 17 -1.051990e-01 -7.152226e-02 9.562044e-02 1.591400e-01 -2.673893e-01 -1.817915e-01 2.430430e-01 4.044936e-01 > Electronic dipole moment: 18 -8.619076e-02 -1.341927e-01 1.663739e-01 2.304708e-01 -2.190751e-01 -3.410838e-01 4.228803e-01 5.857985e-01 > Electronic dipole moment: 19 -1.144139e-01 -8.747328e-02 1.105837e-01 1.815788e-01 -2.908112e-01 -2.223349e-01 2.810759e-01 4.615275e-01 > Electronic dipole moment: 20 7.564496e-02 -7.420581e-02 6.540824e-02 1.245267e-01 1.922704e-01 -1.886124e-01 1.662512e-01 3.165154e-01 > Electronic dipole moment: 21 2.565884e-01 -1.157576e-02 6.101944e-03 2.569218e-01 6.521827e-01 -2.942265e-02 1.550960e-02 6.530302e-01 > Electronic dipole moment: 22 5.180142e-01 6.503084e-02 -1.870648e-01 5.545818e-01 1.316661e+00 1.652919e-01 -4.754713e-01 1.409607e+00 > Electronic dipole moment: 23 5.691294e-01 1.530406e-01 -3.256449e-01 6.733308e-01 1.446583e+00 3.889906e-01 -8.277068e-01 1.711436e+00 > Electronic dipole moment: 24 5.817948e-01 1.180744e-03 -1.426893e-01 5.990383e-01 1.478775e+00 3.001153e-03 -3.626800e-01 1.522604e+00 > Electronic dipole moment: 25 6.527700e-01 5.275207e-02 -1.966715e-01 6.837918e-01 1.659176e+00 1.340824e-01 -4.998891e-01 1.738026e+00 > Electronic dipole moment: 26 7.558082e-01 1.816146e-01 -2.670705e-01 8.219224e-01 1.921073e+00 4.616185e-01 -6.788256e-01 2.089119e+00 > Electronic dipole moment: 27 5.773917e-02 2.025813e-02 -1.000099e-01 1.172441e-01 1.467584e-01 5.149105e-02 -2.541997e-01 2.980048e-01 > Electronic dipole moment: 28 5.729471e-01 1.540289e-01 -2.391319e-01 6.396698e-01 1.456287e+00 3.915025e-01 -6.078128e-01 1.625879e+00 > Electronic dipole moment: 29 3.347649e-02 4.955706e-02 -3.657499e-02 7.010212e-02 8.508877e-02 1.259615e-01 -9.296437e-02 1.781819e-01 > Electronic dipole moment: 30 3.643523e-01 -7.224344e-02 -7.940108e-03 3.715303e-01 9.260914e-01 -1.836246e-01 -2.018174e-02 9.443361e-01 > Electronic dipole moment: 31 2.769631e-01 -9.766221e-02 3.681120e-02 2.959755e-01 7.039700e-01 -2.482326e-01 9.356477e-02 7.522949e-01 > Electronic dipole moment: 32 7.590789e-01 8.678808e-02 -2.011640e-01 7.900633e-01 1.929387e+00 2.205933e-01 -5.113080e-01 2.008141e+00 > Electronic dipole moment: 33 -1.786537e-01 2.261886e-02 -2.009329e-02 1.811974e-01 -4.540924e-01 5.749142e-02 -5.107206e-02 4.605578e-01 > Electronic dipole moment: 34 1.519979e-01 -3.173947e-02 3.524011e-02 1.592251e-01 3.863402e-01 -8.067371e-02 8.957145e-02 4.047098e-01 > Electronic dipole moment: 35 1.302823e-01 -1.897761e-02 -2.567795e-02 1.341379e-01 3.311447e-01 -4.823630e-02 -6.526686e-02 3.409447e-01 > Electronic dipole moment: 36 4.811737e-01 2.256741e-01 -4.506699e-01 6.968216e-01 1.223022e+00 5.736064e-01 -1.145489e+00 1.771144e+00 > Electronic dipole moment: 37 -2.181323e-01 3.858625e-02 -2.272474e-01 3.173515e-01 -5.544371e-01 9.807648e-02 -5.776055e-01 8.066273e-01 > Electronic dipole moment: 38 -1.350577e-01 1.204919e-01 -1.032838e-01 2.083901e-01 -3.432826e-01 3.062600e-01 -2.625214e-01 5.296750e-01 > Electronic dipole moment: 39 -1.392569e-01 -1.485444e-01 4.601412e-02 2.087468e-01 -3.539558e-01 -3.775622e-01 1.169562e-01 5.305815e-01 > Electronic dipole moment: 40 -3.045017e-01 1.045389e-01 -1.130640e-01 3.412230e-01 -7.739662e-01 2.657115e-01 -2.873802e-01 8.673025e-01 > Electronic dipole moment: 41 -6.646253e-03 4.618677e-02 -1.261201e-01 1.344755e-01 -1.689309e-02 1.173951e-01 -3.205654e-01 3.418028e-01 > Electronic dipole moment: 42 -3.869364e-02 4.978426e-02 -6.526735e-02 9.074964e-02 -9.834944e-02 1.265390e-01 -1.658931e-01 2.306626e-01 > Electronic dipole moment: 43 1.580963e-01 2.812591e-02 -1.692013e-01 2.332694e-01 4.018408e-01 7.148894e-02 -4.300670e-01 5.929118e-01 > Electronic dipole moment: 44 7.830512e-01 1.854535e-01 -4.604144e-01 9.271158e-01 1.990318e+00 4.713759e-01 -1.170257e+00 2.356494e+00 > Electronic dipole moment: 45 1.535231e-01 6.650220e-02 -1.129796e-01 2.018818e-01 3.902169e-01 1.690318e-01 -2.871656e-01 5.131325e-01 > Electronic dipole moment: 46 1.009830e-01 -2.331456e-01 1.031629e-01 2.742208e-01 2.566733e-01 -5.925971e-01 2.622140e-01 6.969998e-01 > Electronic dipole moment: 47 2.790083e-03 4.280676e-02 -1.206139e-01 1.280153e-01 7.091684e-03 1.088040e-01 -3.065699e-01 3.253824e-01 > Electronic dipole moment: 48 2.254590e-01 -1.163314e-02 -4.265081e-02 2.297524e-01 5.730596e-01 -2.956850e-02 -1.084076e-01 5.839725e-01 > Electronic dipole moment: 49 2.902208e-01 -8.309385e-03 -1.172356e-01 3.131156e-01 7.376680e-01 -2.112035e-02 -2.979832e-01 7.958606e-01 < Transition dipole moment: 0 -> 1 -1.118801e-01 -1.561396e-01 -2.572400e-02 1.938000e-01 -2.843708e-01 -3.968674e-01 -6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 3.499928e-02 6.456249e-02 1.359875e+00 1.361857e+00 8.895931e-02 1.641015e-01 3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620469e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118823e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 -1.745811e-03 -9.046622e-02 -1.316832e-01 1.597737e-01 -4.437410e-03 -2.299422e-01 -3.347053e-01 4.061043e-01 < Transition dipole moment: 0 -> 5 -2.059816e-02 -1.359122e-02 -1.974154e-02 3.160275e-02 -5.235531e-02 -3.454545e-02 -5.017800e-02 8.032620e-02 < Transition dipole moment: 0 -> 6 -2.348923e-03 2.309156e-03 1.808616e-02 1.838365e-02 -5.970367e-03 5.869290e-03 4.597044e-02 4.672660e-02 < Transition dipole moment: 0 -> 7 -6.270550e-02 -5.347479e-03 1.589116e-01 1.709194e-01 -1.593815e-01 -1.359194e-02 4.039130e-01 4.344340e-01 < Transition dipole moment: 0 -> 8 -1.548309e+00 2.493702e-01 5.130615e-02 1.569102e+00 -3.935411e+00 6.338359e-01 1.304073e-01 3.988259e+00 < Transition dipole moment: 0 -> 9 5.792840e-02 2.825594e-02 6.839973e-01 6.870272e-01 1.472393e-01 7.181945e-02 1.738548e+00 1.746249e+00 < Transition dipole moment: 0 -> 10 -1.559247e-01 -6.352230e-01 2.342925e-02 6.544996e-01 -3.963211e-01 -1.614576e+00 5.955122e-02 1.663572e+00 < Transition dipole moment: 0 -> 11 4.369977e-02 1.173712e-01 -2.539828e-02 1.277918e-01 1.110737e-01 2.983279e-01 -6.455601e-02 3.248144e-01 < Transition dipole moment: 0 -> 12 -1.834986e-02 -1.987798e-02 -2.396847e-01 2.412065e-01 -4.664069e-02 -5.052480e-02 -6.092178e-01 6.130860e-01 < Transition dipole moment: 0 -> 13 1.227423e-03 3.438613e-03 -3.686350e-02 3.704387e-02 3.119799e-03 8.740085e-03 -9.369769e-02 9.415614e-02 < Transition dipole moment: 0 -> 14 -4.024471e-03 7.643453e-03 -4.160009e-03 9.587722e-03 -1.022919e-02 1.942772e-02 -1.057369e-02 2.436956e-02 < Transition dipole moment: 0 -> 15 -2.383985e-03 -1.768426e-03 2.177829e-03 3.681529e-03 -6.059486e-03 -4.494892e-03 5.535491e-03 9.357515e-03 < Transition dipole moment: 0 -> 16 7.446030e-03 -3.663412e-02 -6.123668e-01 6.135068e-01 1.892592e-02 -9.311466e-02 -1.556481e+00 1.559379e+00 < Transition dipole moment: 0 -> 17 -4.666991e-03 -6.666697e-01 4.861225e-02 6.684560e-01 -1.186231e-02 -1.694506e+00 1.235600e-01 1.699046e+00 < Transition dipole moment: 0 -> 18 4.204044e-03 6.230644e-02 1.746173e-02 6.484349e-02 1.068562e-02 1.583672e-01 4.438330e-02 1.648157e-01 < Transition dipole moment: 0 -> 19 -2.320036e-03 -2.435415e-02 -2.688765e-02 3.635179e-02 -5.896945e-03 -6.190209e-02 -6.834160e-02 9.239706e-02 < Transition dipole moment: 0 -> 20 -1.307965e-02 1.722642e-02 -1.333458e-02 2.540941e-02 -3.324517e-02 4.378521e-02 -3.389313e-02 6.458429e-02 < Transition dipole moment: 0 -> 21 4.028411e-01 6.173339e-02 1.869835e-02 4.079725e-01 1.023920e+00 1.569106e-01 4.752646e-02 1.036963e+00 < Transition dipole moment: 0 -> 22 -8.600199e-03 -2.076043e-03 -4.296970e-03 9.835513e-03 -2.185953e-02 -5.276777e-03 -1.092181e-02 2.499939e-02 < Transition dipole moment: 0 -> 23 1.363759e-02 -1.117776e-03 2.588301e-04 1.368577e-02 3.466332e-02 -2.841104e-03 6.578806e-04 3.478577e-02 < Transition dipole moment: 0 -> 24 -2.476506e-03 5.413425e-03 1.716354e-02 1.816660e-02 -6.294652e-03 1.375956e-02 4.362537e-02 4.617490e-02 < Transition dipole moment: 0 -> 25 -1.105248e-03 1.532142e-02 -3.839394e-02 4.135289e-02 -2.809261e-03 3.894316e-02 -9.758768e-02 1.051086e-01 < Transition dipole moment: 0 -> 26 -1.992499e-03 6.151972e-04 2.598706e-03 3.331935e-03 -5.064427e-03 1.563676e-03 6.605253e-03 8.468936e-03 < Transition dipole moment: 0 -> 27 3.347173e-03 4.601544e-02 -1.489651e-01 1.559462e-01 8.507667e-03 1.169596e-01 -3.786315e-01 3.963758e-01 < Transition dipole moment: 0 -> 28 -1.924275e-02 8.936595e-02 7.431797e-01 7.487808e-01 -4.891020e-02 2.271456e-01 1.888975e+00 1.903211e+00 < Transition dipole moment: 0 -> 29 -9.484310e-02 6.245072e-01 -8.087426e-02 6.368242e-01 -2.410672e-01 1.587339e+00 -2.055619e-01 1.618646e+00 < Transition dipole moment: 0 -> 30 1.234615e-01 3.129739e-01 1.491411e-02 3.367756e-01 3.138080e-01 7.955004e-01 3.790791e-02 8.559984e-01 < Transition dipole moment: 0 -> 31 4.295496e-02 1.242162e-01 6.373268e-02 1.460707e-01 1.091806e-01 3.157262e-01 1.619923e-01 3.712748e-01 < Transition dipole moment: 0 -> 32 1.073401e-02 -3.104828e-03 1.969018e-02 2.263984e-02 2.728314e-02 -7.891686e-03 5.004746e-02 5.754474e-02 < Transition dipole moment: 0 -> 33 -5.047837e-03 -4.497866e-02 1.043248e-01 1.137199e-01 -1.283032e-02 -1.143244e-01 2.651672e-01 2.890472e-01 < Transition dipole moment: 0 -> 34 3.304446e-02 3.172204e-01 -1.388026e-01 3.478317e-01 8.399066e-02 8.062941e-01 -3.528012e-01 8.841002e-01 < Transition dipole moment: 0 -> 35 -1.493952e-02 -1.471527e-01 -2.666325e-01 3.049098e-01 -3.797248e-02 -3.740248e-01 -6.777124e-01 7.750036e-01 < Transition dipole moment: 0 -> 36 3.953309e-02 4.857131e-04 1.029679e-03 3.954948e-02 1.004831e-01 1.234560e-03 2.617185e-03 1.005248e-01 < Transition dipole moment: 0 -> 37 2.758925e-02 4.403276e-04 5.786379e-03 2.819295e-02 7.012489e-02 1.119201e-03 1.470751e-02 7.165936e-02 < Transition dipole moment: 0 -> 38 5.691333e-02 1.268334e-03 6.590088e-04 5.693128e-02 1.446593e-01 3.223784e-03 1.675034e-03 1.447049e-01 < Transition dipole moment: 0 -> 39 1.083145e+00 -2.032960e-02 -2.609793e-03 1.083339e+00 2.753080e+00 -5.167271e-02 -6.633434e-03 2.753573e+00 < Transition dipole moment: 0 -> 40 2.791807e-02 3.659556e-04 7.817093e-03 2.899413e-02 7.096068e-02 9.301665e-04 1.986907e-02 7.369574e-02 < Transition dipole moment: 0 -> 41 1.057348e-03 4.705854e-03 2.592465e-03 5.475758e-03 2.687511e-03 1.196109e-02 6.589391e-03 1.391799e-02 < Transition dipole moment: 0 -> 42 8.029644e-02 -5.650830e-03 3.345841e-04 8.049573e-02 2.040932e-01 -1.436298e-02 8.504281e-04 2.045998e-01 < Transition dipole moment: 0 -> 43 1.040213e+00 -1.199939e-02 2.954562e-03 1.040286e+00 2.643957e+00 -3.049942e-02 7.509748e-03 2.644144e+00 < Transition dipole moment: 0 -> 44 -3.748781e-02 -1.814168e-02 -2.384997e-01 2.421086e-01 -9.528452e-02 -4.611156e-02 -6.062058e-01 6.153787e-01 < Transition dipole moment: 0 -> 45 -1.547126e-01 -2.241037e-01 1.375738e-02 2.726678e-01 -3.932402e-01 -5.696150e-01 3.496779e-02 6.930525e-01 < Transition dipole moment: 0 -> 46 3.803772e-02 4.187032e-03 4.175900e-03 3.849464e-02 9.668226e-02 1.064238e-02 1.061408e-02 9.784364e-02 < Transition dipole moment: 0 -> 47 -7.926597e-01 3.567195e-02 4.912320e-03 7.934772e-01 -2.014740e+00 9.066908e-02 1.248587e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.413417e-03 -4.424704e-03 -6.947222e-03 8.582918e-03 6.134296e-03 -1.124648e-02 -1.765808e-02 2.181561e-02 < Transition dipole moment: 0 -> 49 -1.109537e-03 5.030936e-03 -3.464002e-03 6.208116e-03 -2.820163e-03 1.278737e-02 -8.804616e-03 1.577946e-02 > Transition dipole moment: 0 -> 1 3.399129e-01 4.429086e-01 -8.868351e-01 1.047943e+00 8.639727e-01 1.125762e+00 -2.254110e+00 2.663607e+00 > Transition dipole moment: 0 -> 2 2.386484e-02 5.710392e-01 4.736376e-01 7.422856e-01 6.065839e-02 1.451437e+00 1.203867e+00 1.886702e+00 > Transition dipole moment: 0 -> 3 2.750326e-01 5.901485e-01 -3.034984e-01 7.183519e-01 6.990632e-01 1.500008e+00 -7.714161e-01 1.825869e+00 > Transition dipole moment: 0 -> 4 7.789642e-02 9.999477e-02 5.827270e-01 5.963536e-01 1.979930e-01 2.541614e-01 1.481145e+00 1.515780e+00 > Transition dipole moment: 0 -> 5 -1.142169e-01 -8.051928e-01 -4.323356e-01 9.210294e-01 -2.903104e-01 -2.046596e+00 -1.098888e+00 2.341024e+00 > Transition dipole moment: 0 -> 6 -4.627248e-02 -4.159316e-01 -7.708191e-02 4.255371e-01 -1.176129e-01 -1.057193e+00 -1.959227e-01 1.081608e+00 > Transition dipole moment: 0 -> 7 1.446282e-01 1.337675e-01 2.191225e-01 2.946621e-01 3.676083e-01 3.400032e-01 5.569539e-01 7.489564e-01 > Transition dipole moment: 0 -> 8 1.055982e+00 -3.529555e-01 2.882201e-01 1.150107e+00 2.684038e+00 -8.971236e-01 7.325825e-01 2.923281e+00 > Transition dipole moment: 0 -> 9 -8.843968e-01 -1.264842e-02 4.912522e-01 1.011754e+00 -2.247913e+00 -3.214909e-02 1.248639e+00 2.571623e+00 > Transition dipole moment: 0 -> 10 -2.846966e-01 9.159087e-02 -2.754189e-01 4.065669e-01 -7.236267e-01 2.328008e-01 -7.000452e-01 1.033390e+00 > Transition dipole moment: 0 -> 11 -2.318848e-02 -3.075505e-03 9.496537e-02 9.780381e-02 -5.893925e-02 -7.817154e-03 2.413779e-01 2.485925e-01 > Transition dipole moment: 0 -> 12 -3.033376e-02 -9.513342e-02 -1.781838e-01 2.042546e-01 -7.710075e-02 -2.418051e-01 -4.528980e-01 5.191636e-01 > Transition dipole moment: 0 -> 13 1.166004e-01 5.271069e-01 1.958170e-01 5.742662e-01 2.963687e-01 1.339772e+00 4.977172e-01 1.459639e+00 > Transition dipole moment: 0 -> 14 1.001061e-01 1.192206e-02 -2.059480e-01 2.292988e-01 2.544443e-01 3.030285e-02 -5.234678e-01 5.828196e-01 > Transition dipole moment: 0 -> 15 -5.178451e-02 -1.404375e-01 -2.472519e-02 1.517092e-01 -1.316231e-01 -3.569567e-01 -6.284517e-02 3.856063e-01 > Transition dipole moment: 0 -> 16 -4.595149e-01 3.237035e-01 -4.494539e-01 7.196851e-01 -1.167971e+00 8.227724e-01 -1.142398e+00 1.829257e+00 > Transition dipole moment: 0 -> 17 1.345828e-01 -2.431527e-01 -3.610847e-01 4.556511e-01 3.420753e-01 -6.180327e-01 -9.177860e-01 1.158150e+00 > Transition dipole moment: 0 -> 18 -8.499701e-02 -5.598358e-01 -1.430955e-01 5.840521e-01 -2.160409e-01 -1.422961e+00 -3.637126e-01 1.484513e+00 > Transition dipole moment: 0 -> 19 1.030524e-01 1.506760e-01 -2.073765e-02 1.837202e-01 2.619331e-01 3.829803e-01 -5.270986e-02 4.669702e-01 > Transition dipole moment: 0 -> 20 5.943992e-02 3.776120e-02 -2.259937e-02 7.395772e-02 1.510812e-01 9.597941e-02 -5.744189e-02 1.879818e-01 > Transition dipole moment: 0 -> 21 -2.184725e-01 -9.485310e-02 9.461452e-02 2.562796e-01 -5.553018e-01 -2.410926e-01 2.404862e-01 6.513979e-01 > Transition dipole moment: 0 -> 22 2.123058e-01 4.720511e-02 -7.797912e-02 2.310472e-01 5.396275e-01 1.199835e-01 -1.982032e-01 5.872635e-01 > Transition dipole moment: 0 -> 23 -7.330703e-04 -6.410095e-02 1.052173e-01 1.232078e-01 -1.863279e-03 -1.629284e-01 2.674358e-01 3.131629e-01 > Transition dipole moment: 0 -> 24 1.003645e-01 2.072070e-01 -2.093193e-01 3.111629e-01 2.551011e-01 5.266678e-01 -5.320367e-01 7.908974e-01 > Transition dipole moment: 0 -> 25 2.043811e-01 -2.315195e-01 7.049472e-01 7.696255e-01 5.194851e-01 -5.884641e-01 1.791797e+00 1.956193e+00 > Transition dipole moment: 0 -> 26 -2.049450e-01 3.939260e-01 -3.874544e-01 5.893226e-01 -5.209184e-01 1.001260e+00 -9.848112e-01 1.497909e+00 > Transition dipole moment: 0 -> 27 -2.856393e-02 4.988340e-02 -3.483432e-02 6.721370e-02 -7.260228e-02 1.267910e-01 -8.854002e-02 1.708402e-01 > Transition dipole moment: 0 -> 28 -1.440482e-01 5.360468e-02 -1.068506e-01 1.871908e-01 -3.661341e-01 1.362495e-01 -2.715871e-01 4.757916e-01 > Transition dipole moment: 0 -> 29 5.361901e-02 -1.261989e-01 1.416757e-01 1.971627e-01 1.362860e-01 -3.207656e-01 3.601037e-01 5.011378e-01 > Transition dipole moment: 0 -> 30 -1.184282e-01 4.005631e-01 2.763398e-01 5.008390e-01 -3.010145e-01 1.018130e+00 7.023858e-01 1.273006e+00 > Transition dipole moment: 0 -> 31 1.293108e-01 1.278038e-01 4.866964e-02 1.882122e-01 3.286754e-01 3.248449e-01 1.237059e-01 4.783878e-01 > Transition dipole moment: 0 -> 32 -8.685347e-02 -6.950681e-02 -2.502387e-02 1.140216e-01 -2.207596e-01 -1.766687e-01 -6.360434e-02 2.898140e-01 > Transition dipole moment: 0 -> 33 1.020057e-02 4.183244e-01 2.642944e-01 4.949251e-01 2.592728e-02 1.063275e+00 6.717694e-01 1.257974e+00 > Transition dipole moment: 0 -> 34 3.219209e-03 -1.635320e-01 -1.986822e-01 2.573475e-01 8.182414e-03 -4.156570e-01 -5.050000e-01 6.541122e-01 > Transition dipole moment: 0 -> 35 9.786662e-02 2.794786e-01 -5.896446e-02 3.019321e-01 2.487522e-01 7.103639e-01 -1.498727e-01 7.674349e-01 > Transition dipole moment: 0 -> 36 1.440295e-01 4.206105e-02 -6.540183e-02 1.636796e-01 3.660864e-01 1.069085e-01 -1.662349e-01 4.160321e-01 > Transition dipole moment: 0 -> 37 5.623364e-02 -1.749638e-02 3.135631e-02 6.672004e-02 1.429317e-01 -4.447138e-02 7.969980e-02 1.695855e-01 > Transition dipole moment: 0 -> 38 2.891677e-03 -1.052594e-03 8.767079e-03 9.291471e-03 7.349912e-03 -2.675429e-03 2.228370e-02 2.361657e-02 > Transition dipole moment: 0 -> 39 9.515733e-01 -8.693736e-03 -1.428384e-02 9.517202e-01 2.418659e+00 -2.209728e-02 -3.630592e-02 2.419032e+00 > Transition dipole moment: 0 -> 40 3.352503e-01 -3.277084e-03 -9.048394e-03 3.353884e-01 8.521214e-01 -8.329517e-03 -2.299873e-02 8.524724e-01 > Transition dipole moment: 0 -> 41 1.218869e-01 -1.558306e-02 4.358588e-03 1.229563e-01 3.098056e-01 -3.960821e-02 1.107843e-02 3.125237e-01 > Transition dipole moment: 0 -> 42 -1.525685e-03 -1.030962e-02 3.324329e-02 3.483866e-02 -3.877906e-03 -2.620444e-02 8.449602e-02 8.855105e-02 > Transition dipole moment: 0 -> 43 1.079922e+00 9.295158e-03 -3.299687e-02 1.080466e+00 2.744889e+00 2.362594e-02 -8.386971e-02 2.746272e+00 > Transition dipole moment: 0 -> 44 2.847178e-01 1.144586e-01 -2.156336e-01 3.750505e-01 7.236806e-01 2.909249e-01 -5.480861e-01 9.532834e-01 > Transition dipole moment: 0 -> 45 -1.863622e-01 -1.725783e-01 -1.341180e-01 2.872312e-01 -4.736854e-01 -4.386503e-01 -3.408940e-01 7.300690e-01 > Transition dipole moment: 0 -> 46 -3.350327e-02 -7.749862e-02 8.269646e-02 1.181830e-01 -8.515684e-02 -1.969819e-01 2.101935e-01 3.003912e-01 > Transition dipole moment: 0 -> 47 -5.311815e-01 7.676321e-02 -2.542746e-02 5.373016e-01 -1.350129e+00 1.951127e-01 -6.463017e-02 1.365685e+00 > Transition dipole moment: 0 -> 48 -4.910157e-01 1.127292e-03 -8.178170e-03 4.910851e-01 -1.248038e+00 2.865291e-03 -2.078684e-02 1.248214e+00 > Transition dipole moment: 0 -> 49 1.188712e-01 -2.133889e-02 -1.870034e-02 1.222106e-01 3.021406e-01 -5.423807e-02 -4.753152e-02 3.106283e-01 < Core kinetic: 1.637060e-06 4.454702e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 3.191197e-06 8.683757e-05 > Core repulsion: 2.136329e+01 5.813293e+02 < (inc. core rep.): -1.185671e+01 -3.226401e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.769107e-07 -4.814023e-06 > (inc. core rep.): -1.183879e+01 -3.221525e+02 > Total: -1.183879e+01 -3.221524e+02 > Error: 1.996044e-02 5.431556e-01 < Atom coordinates: 0 C 4.709075e-06 3.779212e-02 -4.591749e-07 2.491935e-06 1.999873e-02 -2.429849e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834450e-02 3.779465e-03 1.493797e+00 -1.499926e-02 2.000007e-03 < Atom coordinates: 2 H -6.614189e-01 1.967410e+00 1.889422e-03 -3.500078e-01 1.041108e+00 9.998393e-04 < Atom coordinates: 3 H -6.956145e-01 -9.835966e-01 -1.738539e+00 -3.681033e-01 -5.204969e-01 -9.199953e-01 < Atom coordinates: 4 H -6.992077e-01 -9.841671e-01 1.703774e+00 -3.700048e-01 -5.207988e-01 9.015982e-01 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 < Atom coordinates: 6 H 3.458211e+00 9.902156e-01 1.719651e+00 1.830006e+00 5.239995e-01 9.100003e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.190605e-08 1.860006e+00 -1.040105e+00 3.805104e-08 > Atom coordinates: 0 C 6.319867e-06 3.779731e-02 -9.599042e-06 3.344329e-06 2.000147e-02 -5.079594e-06 > Atom coordinates: 1 C 2.822870e+00 -2.834522e-02 3.780965e-03 1.493798e+00 -1.499965e-02 2.000801e-03 > Atom coordinates: 2 H -6.614229e-01 1.967397e+00 1.909928e-03 -3.500099e-01 1.041102e+00 1.010690e-03 > Atom coordinates: 3 H -6.956185e-01 -9.836068e-01 -1.738514e+00 -3.681054e-01 -5.205023e-01 -9.199818e-01 > Atom coordinates: 4 H -6.992254e-01 -9.841977e-01 1.703821e+00 -3.700142e-01 -5.208150e-01 9.016231e-01 > Atom coordinates: 5 H 3.499589e+00 9.826534e-01 -1.702069e+00 1.851903e+00 5.199978e-01 -9.006963e-01 > Atom coordinates: 6 H 3.458205e+00 9.902120e-01 1.719643e+00 1.830003e+00 5.239976e-01 9.099958e-01 > Atom coordinates: 7 H 3.514896e+00 -1.965508e+00 -9.399765e-07 1.860003e+00 -1.040102e+00 -4.974141e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965594e-04 7.459748e-01 2.121214e-03 5.273565e-04 < Atom momenta: 0 C 1.196906e-03 -6.113060e-04 -1.167022e-04 9.973065e-02 -5.093627e-02 -9.724057e-03 < Atom momenta: 1 C -1.304521e-03 3.547401e-04 3.137532e-06 -1.086975e-01 2.955826e-02 2.614307e-04 < Atom momenta: 2 H -3.139697e-04 3.386537e-04 -6.474229e-06 -2.616111e-02 2.821788e-02 -5.394566e-04 < Atom momenta: 3 H -1.336359e-04 1.242462e-04 1.879126e-04 -1.113503e-02 1.035265e-02 1.565757e-02 < Atom momenta: 4 H -1.920787e-04 4.772695e-05 -7.078632e-05 -1.600470e-02 3.976786e-03 -5.898177e-03 < Atom momenta: 5 H 2.344977e-04 -1.893668e-05 -8.939471e-06 1.953921e-02 -1.577874e-03 -7.448697e-04 < Atom momenta: 6 H 2.566176e-04 -1.948295e-05 1.031864e-05 2.138233e-02 -1.623391e-03 8.597870e-04 < Atom momenta: 7 H 2.561834e-04 -2.156414e-04 1.533405e-06 2.134615e-02 -1.796803e-02 1.277690e-04 > Atom momenta: 0 C 9.430551e-04 1.574370e-04 -1.542113e-03 7.857883e-02 1.311823e-02 -1.284945e-01 > Atom momenta: 1 C -7.820425e-04 2.874503e-04 7.207094e-05 -6.516266e-02 2.395142e-02 6.005216e-03 > Atom momenta: 2 H -3.390657e-04 1.265321e-04 2.420820e-04 -2.825220e-02 1.054312e-02 2.017116e-02 > Atom momenta: 3 H -1.429325e-04 6.164311e-05 5.815578e-04 -1.190966e-02 5.136332e-03 4.845754e-02 > Atom momenta: 4 H -2.420042e-04 -2.481641e-04 3.831749e-04 -2.016469e-02 -2.067795e-02 3.192755e-02 > Atom momenta: 5 H 1.819201e-05 -2.720804e-04 4.790472e-04 1.515826e-03 -2.267074e-02 3.991598e-02 > Atom momenta: 6 H 2.715425e-04 1.036862e-04 -8.457820e-05 2.262592e-02 8.639514e-03 -7.047367e-03 > Atom momenta: 7 H 2.732554e-04 -2.165042e-04 -1.312419e-04 2.276864e-02 -1.803993e-02 -1.093556e-02 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 < Energy of MO: 10 unocc 1.540644e-01 4.192339e+00 > Energy of MO: 0 occ -1.267344e+00 -3.448647e+01 > Energy of MO: 1 occ -8.274462e-01 -2.251614e+01 > Energy of MO: 2 occ -5.676794e-01 -1.544747e+01 > Energy of MO: 3 occ -5.623186e-01 -1.530159e+01 > Energy of MO: 4 occ -4.990285e-01 -1.357936e+01 > Energy of MO: 5 occ -4.428070e-01 -1.204949e+01 > Energy of MO: 6 occ -4.364695e-01 -1.187703e+01 > Energy of MO: 7 unocc 1.458244e-01 3.968115e+00 > Energy of MO: 8 unocc 1.466732e-01 3.991212e+00 > Energy of MO: 9 unocc 1.509495e-01 4.107579e+00 > Energy of MO: 10 unocc 1.540677e-01 4.192429e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 > Energy of MO: 13 unocc 1.840243e-01 5.007595e+00 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.185486e+01 5.947058e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): -1.764139e-02 -3.273022e-02 -1.348932e-02 3.955310e-02 -4.483995e-02 -8.319193e-02 -3.428645e-02 1.005340e-01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 1.006559e-02 -2.133918e-02 4.718518e-04 2.359872e-02 2.558419e-02 -5.423880e-02 1.199328e-03 5.998197e-02 < Core Dipole moment: -2.767350e-02 -1.130361e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873091e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.770698e-02 -1.139103e-02 -1.396118e-02 3.305067e-02 -7.042414e-02 -2.895313e-02 -3.548578e-02 8.400644e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174163e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159577e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160751e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677530e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744567e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752168e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744364e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258027e-02 < Excitation energies: 1 2.692462e-01 7.326622e+00 -6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 7.666800e-01 (6 -> 10) < Excitation energies: 5 2.951237e-01 8.030788e+00 5.756147e-01 (6 -> 12) < Excitation energies: 6 3.012313e-01 8.196986e+00 5.902250e-01 (5 -> 13) < Excitation energies: 7 3.232214e-01 8.795372e+00 7.110973e-01 (6 -> 9) < Excitation energies: 8 3.247646e-01 8.837365e+00 8.511324e-01 (4 -> 7) < Excitation energies: 9 3.350528e-01 9.117323e+00 8.498183e-01 (6 -> 11) < Excitation energies: 10 3.402911e-01 9.259865e+00 8.919568e-01 (5 -> 11) < Excitation energies: 11 3.425893e-01 9.322404e+00 5.911465e-01 (5 -> 9) < Excitation energies: 12 3.464657e-01 9.427887e+00 5.805850e-01 (5 -> 8) < Excitation energies: 13 3.490822e-01 9.499086e+00 6.903138e-01 (5 -> 12) < Excitation energies: 14 3.606830e-01 9.814763e+00 5.942053e-01 (6 -> 12) < Excitation energies: 15 3.618369e-01 9.846163e+00 6.408448e-01 (6 -> 13) < Excitation energies: 16 3.879950e-01 1.055797e+01 8.834344e-01 (4 -> 8) < Excitation energies: 17 3.940785e-01 1.072351e+01 8.999773e-01 (4 -> 9) < Excitation energies: 18 4.002216e-01 1.089067e+01 8.969332e-01 (4 -> 10) < Excitation energies: 19 4.018564e-01 1.093516e+01 9.720226e-01 (4 -> 12) < Excitation energies: 20 4.052629e-01 1.102785e+01 9.666149e-01 (4 -> 13) < Excitation energies: 21 4.123079e-01 1.121956e+01 8.585620e-01 (4 -> 11) < Excitation energies: 22 4.336866e-01 1.180131e+01 -7.761903e-01 (3 -> 7) < Excitation energies: 23 4.391930e-01 1.195114e+01 7.675996e-01 (2 -> 7) < Excitation energies: 24 4.635287e-01 1.261336e+01 8.271781e-01 (3 -> 8) < Excitation energies: 25 4.691276e-01 1.276571e+01 7.570984e-01 (3 -> 9) < Excitation energies: 26 4.719771e-01 1.284325e+01 7.528882e-01 (2 -> 8) < Excitation energies: 27 4.755737e-01 1.294112e+01 8.428772e-01 (2 -> 9) < Excitation energies: 28 4.765293e-01 1.296713e+01 8.270167e-01 (3 -> 10) < Excitation energies: 29 4.811584e-01 1.309309e+01 6.628305e-01 (2 -> 10) < Excitation energies: 30 4.873710e-01 1.326215e+01 5.359614e-01 (3 -> 12) < Excitation energies: 31 4.887763e-01 1.330039e+01 7.907124e-01 (3 -> 11) < Excitation energies: 32 4.931929e-01 1.342057e+01 8.266346e-01 (2 -> 11) < Excitation energies: 33 4.949773e-01 1.346913e+01 -7.421190e-01 (2 -> 12) < Excitation energies: 34 5.032814e-01 1.369509e+01 7.212129e-01 (2 -> 13) < Excitation energies: 35 5.036362e-01 1.370475e+01 6.325931e-01 (3 -> 13) < Excitation energies: 36 7.092501e-01 1.929983e+01 9.176653e-01 (1 -> 7) < Excitation energies: 37 7.140425e-01 1.943024e+01 9.309595e-01 (1 -> 8) < Excitation energies: 38 7.171625e-01 1.951514e+01 9.464165e-01 (1 -> 9) < Excitation energies: 39 7.269518e-01 1.978152e+01 9.549076e-01 (1 -> 10) < Excitation energies: 40 7.439517e-01 2.024412e+01 9.833060e-01 (1 -> 12) < Excitation energies: 41 7.468243e-01 2.032229e+01 9.740880e-01 (1 -> 11) < Excitation energies: 42 7.477806e-01 2.034831e+01 9.753268e-01 (1 -> 13) < Excitation energies: 43 1.107620e+00 3.014010e+01 -7.758174e-01 (0 -> 7) < Excitation energies: 44 1.149002e+00 3.126619e+01 9.357488e-01 (0 -> 8) < Excitation energies: 45 1.152988e+00 3.137466e+01 9.467030e-01 (0 -> 9) < Excitation energies: 46 1.162340e+00 3.162912e+01 9.559957e-01 (0 -> 10) < Excitation energies: 47 1.171338e+00 3.187398e+01 8.386143e-01 (0 -> 11) < Excitation energies: 48 1.176325e+00 3.200968e+01 9.933806e-01 (0 -> 12) < Excitation energies: 49 1.181415e+00 3.214820e+01 9.928427e-01 (0 -> 13) > Excitation energies: 1 2.692478e-01 7.326664e+00 -6.095052e-01 (6 -> 8) > Excitation energies: 2 2.853597e-01 7.765094e+00 8.575658e-01 (6 -> 7) > Excitation energies: 3 2.895780e-01 7.879880e+00 -7.903851e-01 (5 -> 7) > Excitation energies: 4 2.934348e-01 7.984832e+00 7.667430e-01 (6 -> 10) > Excitation energies: 5 2.951221e-01 8.030745e+00 5.760474e-01 (6 -> 12) > Excitation energies: 6 3.012342e-01 8.197066e+00 5.901924e-01 (5 -> 13) > Excitation energies: 7 3.232237e-01 8.795434e+00 7.109070e-01 (6 -> 9) > Excitation energies: 8 3.247641e-01 8.837351e+00 8.514588e-01 (4 -> 7) > Excitation energies: 9 3.350530e-01 9.117328e+00 8.498053e-01 (6 -> 11) > Excitation energies: 10 3.402933e-01 9.259926e+00 8.919320e-01 (5 -> 11) > Excitation energies: 11 3.425926e-01 9.322494e+00 5.912750e-01 (5 -> 9) > Excitation energies: 12 3.464682e-01 9.427955e+00 5.809974e-01 (5 -> 8) > Excitation energies: 13 3.490851e-01 9.499165e+00 6.902328e-01 (5 -> 12) > Excitation energies: 14 3.606858e-01 9.814839e+00 5.942415e-01 (6 -> 12) > Excitation energies: 15 3.618394e-01 9.846229e+00 6.408553e-01 (6 -> 13) > Excitation energies: 16 3.879948e-01 1.055796e+01 8.838020e-01 (4 -> 8) > Excitation energies: 17 3.940803e-01 1.072356e+01 8.998404e-01 (4 -> 9) > Excitation energies: 18 4.002229e-01 1.089071e+01 8.968118e-01 (4 -> 10) > Excitation energies: 19 4.018558e-01 1.093514e+01 9.720412e-01 (4 -> 12) > Excitation energies: 20 4.052635e-01 1.102787e+01 9.665828e-01 (4 -> 13) > Excitation energies: 21 4.123083e-01 1.121957e+01 8.585486e-01 (4 -> 11) > Excitation energies: 22 4.336852e-01 1.180127e+01 -7.765220e-01 (3 -> 7) > Excitation energies: 23 4.391955e-01 1.195121e+01 7.679365e-01 (2 -> 7) > Excitation energies: 24 4.635298e-01 1.261339e+01 8.275353e-01 (3 -> 8) > Excitation energies: 25 4.691301e-01 1.276578e+01 7.571043e-01 (3 -> 9) > Excitation energies: 26 4.719800e-01 1.284333e+01 7.534661e-01 (2 -> 8) > Excitation energies: 27 4.755793e-01 1.294127e+01 8.428954e-01 (2 -> 9) > Excitation energies: 28 4.765304e-01 1.296716e+01 8.269548e-01 (3 -> 10) > Excitation energies: 29 4.811599e-01 1.309313e+01 6.625522e-01 (2 -> 10) > Excitation energies: 30 4.873765e-01 1.326230e+01 5.362661e-01 (3 -> 12) > Excitation energies: 31 4.887740e-01 1.330032e+01 7.912927e-01 (3 -> 11) > Excitation energies: 32 4.931969e-01 1.342068e+01 8.266186e-01 (2 -> 11) > Excitation energies: 33 4.949797e-01 1.346919e+01 -7.420089e-01 (2 -> 12) > Excitation energies: 34 5.032856e-01 1.369521e+01 7.219402e-01 (2 -> 13) > Excitation energies: 35 5.036377e-01 1.370479e+01 6.331033e-01 (3 -> 13) > Excitation energies: 36 7.092547e-01 1.929996e+01 9.180643e-01 (1 -> 7) > Excitation energies: 37 7.140478e-01 1.943038e+01 9.313861e-01 (1 -> 8) > Excitation energies: 38 7.171690e-01 1.951532e+01 9.462029e-01 (1 -> 9) > Excitation energies: 39 7.269574e-01 1.978168e+01 9.547245e-01 (1 -> 10) > Excitation energies: 40 7.439560e-01 2.024424e+01 9.832677e-01 (1 -> 12) > Excitation energies: 41 7.468290e-01 2.032241e+01 9.741719e-01 (1 -> 11) > Excitation energies: 42 7.477865e-01 2.034847e+01 9.754453e-01 (1 -> 13) > Excitation energies: 43 1.107624e+00 3.014021e+01 -7.761669e-01 (0 -> 7) > Excitation energies: 44 1.149007e+00 3.126632e+01 9.361654e-01 (0 -> 8) > Excitation energies: 45 1.152995e+00 3.137483e+01 9.464412e-01 (0 -> 9) > Excitation energies: 46 1.162345e+00 3.162926e+01 9.557768e-01 (0 -> 10) > Excitation energies: 47 1.171343e+00 3.187412e+01 8.386338e-01 (0 -> 11) > Excitation energies: 48 1.176329e+00 3.200978e+01 9.933764e-01 (0 -> 12) > Excitation energies: 49 1.181421e+00 3.214836e+01 9.928429e-01 (0 -> 13) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708572e-02 -6.302108e-02 -2.079726e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855091e-02 -9.765275e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502880e-02 2.359739e-02 1.365441e-01 2.648490e-01 2.161217e-01 5.997859e-02 3.470606e-01 < Total dipole moment: 5 6.128432e-02 4.033709e-02 9.202213e-03 7.394275e-02 1.557692e-01 1.025267e-01 2.338970e-02 1.879438e-01 < Total dipole moment: 6 1.577666e-02 2.962329e-02 5.739931e-03 3.404980e-02 4.010028e-02 7.529490e-02 1.458945e-02 8.654598e-02 < Total dipole moment: 7 -1.877229e-02 -1.125935e-01 -9.669096e-03 1.145565e-01 -4.771442e-02 -2.861841e-01 -2.457640e-02 2.911735e-01 < Total dipole moment: 8 -1.018868e-01 -6.561426e-02 -5.443251e-02 1.328498e-01 -2.589706e-01 -1.667749e-01 -1.383537e-01 3.376705e-01 < Total dipole moment: 9 1.870963e-02 -1.613975e-02 -4.867478e-03 2.518400e-02 4.755513e-02 -4.102315e-02 -1.237190e-02 6.401135e-02 < Total dipole moment: 10 -3.566049e-02 -3.169890e-02 -5.684882e-03 4.805006e-02 -9.063994e-02 -8.057059e-02 -1.444953e-02 1.221311e-01 < Total dipole moment: 11 -4.598670e-02 -1.013249e-01 -1.989538e-02 1.130369e-01 -1.168866e-01 -2.575424e-01 -5.056902e-02 2.873113e-01 < Total dipole moment: 12 -2.256181e-02 -8.365146e-02 -1.784709e-02 8.845971e-02 -5.734640e-02 -2.126208e-01 -4.536278e-02 2.248422e-01 < Total dipole moment: 13 1.789515e-02 -2.106293e-02 -2.125684e-03 2.772006e-02 4.548493e-02 -5.353665e-02 -5.402950e-03 7.045739e-02 < Total dipole moment: 14 4.503721e-02 1.919966e-02 8.376533e-03 4.967034e-02 1.144732e-01 4.880067e-02 2.129103e-02 1.262494e-01 < Total dipole moment: 15 4.700814e-02 8.149854e-03 7.117116e-03 4.823732e-02 1.194828e-01 2.071487e-02 1.808991e-02 1.226071e-01 < Total dipole moment: 16 -6.412095e-02 -5.463150e-02 -5.516522e-02 1.006941e-01 -1.629792e-01 -1.388595e-01 -1.402160e-01 2.559389e-01 < Total dipole moment: 17 -5.665083e-02 -1.850481e-01 -7.207541e-03 1.936597e-01 -1.439921e-01 -4.703454e-01 -1.831975e-02 4.922338e-01 < Total dipole moment: 18 9.630268e-02 1.121599e-01 2.132680e-02 1.493616e-01 2.447770e-01 2.850820e-01 5.420732e-02 3.796393e-01 < Total dipole moment: 19 3.090334e-02 -2.606106e-02 -1.070719e-02 4.181912e-02 7.854847e-02 -6.624061e-02 -2.721496e-02 1.062936e-01 < Total dipole moment: 20 -3.161216e-02 -2.757692e-02 -1.561195e-02 4.476102e-02 -8.035012e-02 -7.009356e-02 -3.968163e-02 1.137712e-01 < Total dipole moment: 21 -4.538873e-02 -5.105733e-02 -2.241449e-02 7.189851e-02 -1.153667e-01 -1.297748e-01 -5.697197e-02 1.827478e-01 < Total dipole moment: 22 -1.367753e-01 -6.855038e-02 -3.629781e-02 1.572392e-01 -3.476482e-01 -1.742377e-01 -9.225985e-02 3.996623e-01 < Total dipole moment: 23 -8.020058e-02 -3.567145e-02 -5.074299e-02 1.013876e-01 -2.038496e-01 -9.066781e-02 -1.289758e-01 2.577015e-01 < Total dipole moment: 24 -8.596502e-02 -5.946453e-02 -3.675044e-02 1.107999e-01 -2.185013e-01 -1.511438e-01 -9.341033e-02 2.816252e-01 < Total dipole moment: 25 -7.582201e-02 -1.364081e-01 -9.407901e-03 1.563479e-01 -1.927204e-01 -3.467150e-01 -2.391250e-02 3.973968e-01 < Total dipole moment: 26 -6.077699e-02 -6.722211e-02 -3.836748e-02 9.841097e-02 -1.544797e-01 -1.708616e-01 -9.752041e-02 2.501358e-01 < Total dipole moment: 27 -5.179214e-02 -1.444001e-01 -1.110448e-02 1.538087e-01 -1.316425e-01 -3.670284e-01 -2.822477e-02 3.909427e-01 < Total dipole moment: 28 3.551069e-02 6.729557e-02 2.433609e-02 7.988710e-02 9.025919e-02 1.710483e-01 6.185619e-02 2.030528e-01 < Total dipole moment: 29 3.961408e-02 5.512639e-02 5.276097e-03 6.808841e-02 1.006890e-01 1.401173e-01 1.341050e-02 1.730635e-01 < Total dipole moment: 30 8.182709e-03 1.904658e-02 -1.588521e-04 2.073051e-02 2.079838e-02 4.841158e-02 -4.037619e-04 5.269171e-02 < Total dipole moment: 31 -6.887711e-02 -3.268746e-02 -8.085668e-03 7.666749e-02 -1.750682e-01 -8.308325e-02 -2.055172e-02 1.948694e-01 < Total dipole moment: 32 -2.990535e-02 -5.450018e-03 -2.322829e-02 3.825684e-02 -7.601182e-02 -1.385257e-02 -5.904043e-02 9.723921e-02 < Total dipole moment: 33 -1.367199e-02 -2.121564e-02 -1.104499e-02 2.755029e-02 -3.475073e-02 -5.392480e-02 -2.807357e-02 7.002587e-02 < Total dipole moment: 34 -2.254581e-02 -1.299851e-02 -1.063104e-02 2.811216e-02 -5.730574e-02 -3.303892e-02 -2.702140e-02 7.145401e-02 < Total dipole moment: 35 -2.371551e-02 -1.590900e-02 -7.697112e-03 2.957647e-02 -6.027883e-02 -4.043666e-02 -1.956411e-02 7.517589e-02 < Total dipole moment: 36 -8.060635e-02 -6.322037e-02 -5.629492e-02 1.168902e-01 -2.048810e-01 -1.606902e-01 -1.430875e-01 2.971053e-01 < Total dipole moment: 37 -3.967561e-02 -5.094661e-02 -5.459412e-02 8.455903e-02 -1.008454e-01 -1.294934e-01 -1.387644e-01 2.149277e-01 < Total dipole moment: 38 -2.200089e-02 -1.944798e-01 6.509945e-04 1.957214e-01 -5.592069e-02 -4.943184e-01 1.654663e-03 4.974742e-01 < Total dipole moment: 39 1.355055e-01 1.280302e-01 2.847433e-02 1.885849e-01 3.444207e-01 3.254205e-01 7.237454e-02 4.793351e-01 < Total dipole moment: 40 6.052229e-02 -2.435661e-02 -6.970145e-03 6.561078e-02 1.538323e-01 -6.190833e-02 -1.771635e-02 1.667660e-01 < Total dipole moment: 41 -1.174699e-03 -3.523056e-02 -1.081138e-02 3.687083e-02 -2.985788e-03 -8.954716e-02 -2.747980e-02 9.371632e-02 < Total dipole moment: 42 -1.292377e-03 -2.701775e-02 -1.074379e-02 2.910426e-02 -3.284895e-03 -6.867228e-02 -2.730799e-02 7.397567e-02 < Total dipole moment: 43 -1.150412e-01 -8.546274e-02 -5.638060e-02 1.540036e-01 -2.924056e-01 -2.172247e-01 -1.433052e-01 3.914383e-01 < Total dipole moment: 44 -9.474060e-02 -7.684827e-02 -6.750300e-02 1.394206e-01 -2.408066e-01 -1.953289e-01 -1.715756e-01 3.543718e-01 < Total dipole moment: 45 -7.295187e-02 -2.175105e-01 -1.066957e-02 2.296663e-01 -1.854252e-01 -5.528566e-01 -2.711934e-02 5.837537e-01 < Total dipole moment: 46 8.232812e-02 9.951518e-02 1.687958e-02 1.302540e-01 2.092573e-01 2.529424e-01 4.290361e-02 3.310728e-01 < Total dipole moment: 47 -7.832660e-02 -6.834758e-02 -3.633069e-02 1.101198e-01 -1.990864e-01 -1.737223e-01 -9.234341e-02 2.798966e-01 < Total dipole moment: 48 7.888108e-03 -5.054771e-02 -1.871020e-02 5.447353e-02 2.004958e-02 -1.284795e-01 -4.755659e-02 1.384579e-01 < Total dipole moment: 49 -5.476525e-02 -5.064068e-02 -2.308271e-02 7.808023e-02 -1.391994e-01 -1.287158e-01 -5.867040e-02 1.984602e-01 > Total dipole moment: 0 -1.764139e-02 -3.273022e-02 -1.348932e-02 3.955310e-02 -4.483995e-02 -8.319193e-02 -3.428645e-02 1.005340e-01 > Total dipole moment: 1 -2.507360e-02 -8.205085e-02 -1.625389e-02 8.732249e-02 -6.373074e-02 -2.085525e-01 -4.131327e-02 2.219517e-01 > Total dipole moment: 2 -3.873824e-02 -3.843519e-02 -3.533562e-02 6.501170e-02 -9.846280e-02 -9.769253e-02 -8.981422e-02 1.652433e-01 > Total dipole moment: 3 -9.135286e-02 -5.144869e-02 -3.996706e-02 1.122037e-01 -2.321959e-01 -1.307695e-01 -1.015861e-01 2.851935e-01 > Total dipole moment: 4 1.043852e-01 8.534378e-02 2.324802e-02 1.368221e-01 2.653207e-01 2.169223e-01 5.909058e-02 3.477673e-01 > Total dipole moment: 5 6.131703e-02 4.044510e-02 9.010514e-03 7.400522e-02 1.558524e-01 1.028012e-01 2.290245e-02 1.881026e-01 > Total dipole moment: 6 1.576909e-02 2.974561e-02 5.604329e-03 3.413025e-02 4.008103e-02 7.560581e-02 1.424479e-02 8.675045e-02 > Total dipole moment: 7 -1.906704e-02 -1.129265e-01 -9.400901e-03 1.149101e-01 -4.846358e-02 -2.870307e-01 -2.389471e-02 2.920724e-01 > Total dipole moment: 8 -1.019441e-01 -6.567384e-02 -5.411834e-02 1.327948e-01 -2.591162e-01 -1.669263e-01 -1.375551e-01 3.375308e-01 > Total dipole moment: 9 1.863577e-02 -1.619901e-02 -4.670737e-03 2.512998e-02 4.736741e-02 -4.117380e-02 -1.187183e-02 6.387404e-02 > Total dipole moment: 10 -3.570016e-02 -3.180939e-02 -5.526883e-03 4.813403e-02 -9.074077e-02 -8.085143e-02 -1.404794e-02 1.223445e-01 > Total dipole moment: 11 -4.621706e-02 -1.015968e-01 -1.959784e-02 1.133226e-01 -1.174721e-01 -2.582334e-01 -4.981274e-02 2.880373e-01 > Total dipole moment: 12 -2.285985e-02 -8.387223e-02 -1.750429e-02 8.867651e-02 -5.810395e-02 -2.131820e-01 -4.449147e-02 2.253933e-01 > Total dipole moment: 13 1.785946e-02 -2.109179e-02 -2.155637e-03 2.772130e-02 4.539423e-02 -5.360999e-02 -5.479083e-03 7.046054e-02 > Total dipole moment: 14 4.509360e-02 1.931344e-02 8.214194e-03 4.973846e-02 1.146165e-01 4.908987e-02 2.087840e-02 1.264226e-01 > Total dipole moment: 15 4.702608e-02 8.210186e-03 6.988913e-03 4.824629e-02 1.195284e-01 2.086822e-02 1.776405e-02 1.226299e-01 > Total dipole moment: 16 -6.456962e-02 -5.470978e-02 -5.446656e-02 1.006429e-01 -1.641196e-01 -1.390584e-01 -1.384402e-01 2.558089e-01 > Total dipole moment: 17 -5.697521e-02 -1.856806e-01 -7.103251e-03 1.943551e-01 -1.448166e-01 -4.719530e-01 -1.805467e-02 4.940015e-01 > Total dipole moment: 18 9.648058e-02 1.126193e-01 2.089532e-02 1.497605e-01 2.452292e-01 2.862497e-01 5.311061e-02 3.806534e-01 > Total dipole moment: 19 3.096340e-02 -2.607198e-02 -1.082378e-02 4.190029e-02 7.870112e-02 -6.626837e-02 -2.751130e-02 1.064999e-01 > Total dipole moment: 20 -3.175713e-02 -2.755475e-02 -1.552741e-02 4.482053e-02 -8.071859e-02 -7.003721e-02 -3.946674e-02 1.139225e-01 > Total dipole moment: 21 -4.545369e-02 -5.116284e-02 -2.216563e-02 7.193741e-02 -1.155318e-01 -1.300430e-01 -5.633943e-02 1.828467e-01 > Total dipole moment: 22 -1.369468e-01 -6.866492e-02 -3.598886e-02 1.573674e-01 -3.480841e-01 -1.745288e-01 -9.147459e-02 3.999881e-01 > Total dipole moment: 23 -8.028681e-02 -3.574009e-02 -5.039513e-02 1.013064e-01 -2.040688e-01 -9.084226e-02 -1.280917e-01 2.574953e-01 > Total dipole moment: 24 -8.644279e-02 -5.958482e-02 -3.616815e-02 1.110443e-01 -2.197157e-01 -1.514495e-01 -9.193030e-02 2.822466e-01 > Total dipole moment: 25 -7.621691e-02 -1.368731e-01 -9.131952e-03 1.569288e-01 -1.937241e-01 -3.478968e-01 -2.321111e-02 3.988734e-01 > Total dipole moment: 26 -6.119155e-02 -6.735630e-02 -3.786720e-02 9.856573e-02 -1.555334e-01 -1.712027e-01 -9.624885e-02 2.505291e-01 > Total dipole moment: 27 -5.216452e-02 -1.450105e-01 -1.093072e-02 1.544949e-01 -1.325890e-01 -3.685801e-01 -2.778312e-02 3.926869e-01 > Total dipole moment: 28 3.554304e-02 6.758104e-02 2.403212e-02 8.005027e-02 9.034141e-02 1.717739e-01 6.108356e-02 2.034675e-01 > Total dipole moment: 29 3.960882e-02 5.528694e-02 5.093121e-03 6.820149e-02 1.006756e-01 1.405254e-01 1.294543e-02 1.733509e-01 > Total dipole moment: 30 8.322650e-03 1.927565e-02 -2.055676e-04 2.099665e-02 2.115407e-02 4.899382e-02 -5.225009e-04 5.336817e-02 > Total dipole moment: 31 -6.913859e-02 -3.285581e-02 -7.932354e-03 7.695824e-02 -1.757328e-01 -8.351116e-02 -2.016204e-02 1.956084e-01 > Total dipole moment: 32 -2.995512e-02 -5.497151e-03 -2.299443e-02 3.816113e-02 -7.613834e-02 -1.397237e-02 -5.844602e-02 9.699594e-02 > Total dipole moment: 33 -1.378756e-02 -2.124935e-02 -1.101260e-02 2.762081e-02 -3.504448e-02 -5.401048e-02 -2.799124e-02 7.020511e-02 > Total dipole moment: 34 -2.267360e-02 -1.298917e-02 -1.058525e-02 2.819323e-02 -5.763056e-02 -3.301517e-02 -2.690503e-02 7.166005e-02 > Total dipole moment: 35 -2.383173e-02 -1.591151e-02 -7.669442e-03 2.966391e-02 -6.057423e-02 -4.044303e-02 -1.949378e-02 7.539817e-02 > Total dipole moment: 36 -8.062205e-02 -6.332554e-02 -5.587624e-02 1.167570e-01 -2.049209e-01 -1.609575e-01 -1.420233e-01 2.967667e-01 > Total dipole moment: 37 -4.011122e-02 -5.107396e-02 -5.375776e-02 8.430514e-02 -1.019526e-01 -1.298171e-01 -1.366386e-01 2.142823e-01 > Total dipole moment: 38 -2.228590e-02 -1.951752e-01 8.165660e-04 1.964451e-01 -5.664512e-02 -4.960859e-01 2.075504e-03 4.993137e-01 > Total dipole moment: 39 1.357273e-01 1.284257e-01 2.809079e-02 1.889554e-01 3.449844e-01 3.264258e-01 7.139969e-02 4.802769e-01 > Total dipole moment: 40 6.061641e-02 -2.443202e-02 -6.988643e-03 6.572757e-02 1.540716e-01 -6.210002e-02 -1.776336e-02 1.670629e-01 > Total dipole moment: 41 -1.181257e-03 -3.539473e-02 -1.050092e-02 3.693848e-02 -3.002456e-03 -8.996444e-02 -2.669069e-02 9.388827e-02 > Total dipole moment: 42 -1.393320e-03 -2.705442e-02 -1.056815e-02 2.907867e-02 -3.541466e-03 -6.876549e-02 -2.686157e-02 7.391061e-02 > Total dipole moment: 43 -1.152375e-01 -8.560299e-02 -5.596843e-02 1.540780e-01 -2.929046e-01 -2.175811e-01 -1.422576e-01 3.916272e-01 > Total dipole moment: 44 -9.535556e-02 -7.698021e-02 -6.664647e-02 1.395005e-01 -2.423697e-01 -1.956642e-01 -1.693985e-01 3.545750e-01 > Total dipole moment: 45 -7.338191e-02 -2.181594e-01 -1.049902e-02 2.304097e-01 -1.865182e-01 -5.545060e-01 -2.668586e-02 5.856433e-01 > Total dipole moment: 46 8.236280e-02 9.986636e-02 1.650495e-02 1.304965e-01 2.093454e-01 2.538350e-01 4.195141e-02 3.316891e-01 > Total dipole moment: 47 -7.849902e-02 -6.848985e-02 -3.597285e-02 1.102134e-01 -1.995246e-01 -1.740839e-01 -9.143388e-02 2.801347e-01 > Total dipole moment: 48 7.821036e-03 -5.062661e-02 -1.872682e-02 5.454279e-02 1.987910e-02 -1.286800e-01 -4.759884e-02 1.386340e-01 > Total dipole moment: 49 -5.503772e-02 -5.067328e-02 -2.289616e-02 7.823788e-02 -1.398920e-01 -1.287987e-01 -5.819624e-02 1.988609e-01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879105e-03 -7.051908e-02 -2.429004e-03 7.061961e-02 7.317955e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616091e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633240e-02 3.772763e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589410e-02 4.260276e-01 < Electronic dipole moment: 5 8.895782e-02 5.164070e-02 2.333246e-02 1.054735e-01 2.261083e-01 1.312576e-01 5.930521e-02 2.680870e-01 < Electronic dipole moment: 6 4.345016e-02 4.092689e-02 1.987018e-02 6.291066e-02 1.104393e-01 1.040258e-01 5.050496e-02 1.599030e-01 < Electronic dipole moment: 7 8.901207e-03 -1.012899e-01 4.461150e-03 1.017781e-01 2.262462e-02 -2.574532e-01 1.133911e-02 2.586941e-01 < Electronic dipole moment: 8 -7.421334e-02 -5.431066e-02 -4.030226e-02 1.004069e-01 -1.886315e-01 -1.380439e-01 -1.024381e-01 2.552089e-01 < Electronic dipole moment: 9 4.638312e-02 -4.836140e-03 9.262769e-03 4.754557e-02 1.178942e-01 -1.229224e-02 2.354361e-02 1.208488e-01 < Electronic dipole moment: 10 -7.986989e-03 -2.039530e-02 8.445364e-03 2.347519e-02 -2.030090e-02 -5.183969e-02 2.146598e-02 5.966798e-02 < Electronic dipole moment: 11 -1.831320e-02 -9.002133e-02 -5.765132e-03 9.204592e-02 -4.654752e-02 -2.288115e-01 -1.465351e-02 2.339574e-01 < Electronic dipole moment: 12 5.111693e-03 -7.234786e-02 -3.716839e-03 7.262339e-02 1.299263e-02 -1.838899e-01 -9.447264e-03 1.845903e-01 < Electronic dipole moment: 13 4.556865e-02 -9.759328e-03 1.200456e-02 4.812334e-02 1.158240e-01 -2.480574e-02 3.051256e-02 1.223173e-01 < Electronic dipole moment: 14 7.271071e-02 3.050326e-02 2.250678e-02 8.199909e-02 1.848122e-01 7.753158e-02 5.720654e-02 2.084209e-01 < Electronic dipole moment: 15 7.468164e-02 1.945346e-02 2.124736e-02 8.004520e-02 1.898218e-01 4.944577e-02 5.400542e-02 2.034547e-01 < Electronic dipole moment: 16 -3.644745e-02 -4.332790e-02 -4.103497e-02 6.992562e-02 -9.264021e-02 -1.101286e-01 -1.043005e-01 1.777332e-01 < Electronic dipole moment: 17 -2.897733e-02 -1.737445e-01 6.922706e-03 1.762803e-01 -7.365304e-02 -4.416145e-01 1.759577e-02 4.480600e-01 < Electronic dipole moment: 18 1.239762e-01 1.234635e-01 3.545704e-02 1.785232e-01 3.151161e-01 3.138129e-01 9.012284e-02 4.537607e-01 < Electronic dipole moment: 19 5.857684e-02 -1.475745e-02 3.423061e-03 6.050410e-02 1.488875e-01 -3.750970e-02 8.700555e-03 1.537861e-01 < Electronic dipole moment: 20 -3.938664e-03 -1.627332e-02 -1.481706e-03 1.680861e-02 -1.001109e-02 -4.136265e-02 -3.766122e-03 4.272323e-02 < Electronic dipole moment: 21 -1.771523e-02 -3.975372e-02 -8.284246e-03 4.430368e-02 -4.502762e-02 -1.010439e-01 -2.105646e-02 1.126087e-01 < Electronic dipole moment: 22 -1.091018e-01 -5.724678e-02 -2.216756e-02 1.251870e-01 -2.773091e-01 -1.455068e-01 -5.634434e-02 3.181938e-01 < Electronic dipole moment: 23 -5.252708e-02 -2.436785e-02 -3.661274e-02 6.850824e-02 -1.335105e-01 -6.193690e-02 -9.306033e-02 1.741306e-01 < Electronic dipole moment: 24 -5.829152e-02 -4.816093e-02 -2.262020e-02 7.892433e-02 -1.481623e-01 -1.224129e-01 -5.749482e-02 2.006057e-01 < Electronic dipole moment: 25 -4.814851e-02 -1.251045e-01 4.722345e-03 1.341332e-01 -1.223813e-01 -3.179840e-01 1.200301e-02 3.409327e-01 < Electronic dipole moment: 26 -3.310349e-02 -5.591851e-02 -2.423723e-02 6.935534e-02 -8.414069e-02 -1.421307e-01 -6.160490e-02 1.762837e-01 < Electronic dipole moment: 27 -2.411864e-02 -1.330964e-01 3.025769e-03 1.352979e-01 -6.130349e-02 -3.382975e-01 7.690738e-03 3.438931e-01 < Electronic dipole moment: 28 6.318419e-02 7.859918e-02 3.846634e-02 1.079339e-01 1.605982e-01 1.997792e-01 9.777170e-02 2.743407e-01 < Electronic dipole moment: 29 6.728758e-02 6.643000e-02 1.940634e-02 9.652548e-02 1.710280e-01 1.688482e-01 4.932601e-02 2.453434e-01 < Electronic dipole moment: 30 3.585621e-02 3.035018e-02 1.397139e-02 4.901021e-02 9.113741e-02 7.714248e-02 3.551175e-02 1.245716e-01 < Electronic dipole moment: 31 -4.120361e-02 -2.138385e-02 6.044578e-03 4.681392e-02 -1.047292e-01 -5.435234e-02 1.536379e-02 1.189892e-01 < Electronic dipole moment: 32 -2.231846e-03 5.853588e-03 -9.098042e-03 1.104627e-02 -5.672788e-03 1.487834e-02 -2.312492e-02 2.807681e-02 < Electronic dipole moment: 33 1.400151e-02 -9.912038e-03 3.085255e-03 1.743014e-02 3.558831e-02 -2.519389e-02 7.841937e-03 4.430300e-02 < Electronic dipole moment: 34 5.127691e-03 -1.694905e-03 3.499210e-03 6.435090e-03 1.303329e-02 -4.308019e-03 8.894107e-03 1.635637e-02 < Electronic dipole moment: 35 3.957989e-03 -4.605396e-03 6.433135e-03 8.846500e-03 1.006021e-02 -1.170575e-02 1.635140e-02 2.248557e-02 < Electronic dipole moment: 36 -5.293285e-02 -5.191676e-02 -4.216468e-02 8.529418e-02 -1.345419e-01 -1.319593e-01 -1.071719e-01 2.167962e-01 < Electronic dipole moment: 37 -1.200211e-02 -3.964301e-02 -4.046387e-02 5.790461e-02 -3.050633e-02 -1.007625e-01 -1.028489e-01 1.471789e-01 < Electronic dipole moment: 38 5.672612e-03 -1.831762e-01 1.478124e-02 1.838591e-01 1.441834e-02 -4.655875e-01 3.757017e-02 4.673234e-01 < Electronic dipole moment: 39 1.631790e-01 1.393338e-01 4.260457e-02 2.187612e-01 4.147597e-01 3.541514e-01 1.082900e-01 5.560356e-01 < Electronic dipole moment: 40 8.819579e-02 -1.305300e-02 7.160101e-03 8.944353e-02 2.241714e-01 -3.317743e-02 1.819917e-02 2.273428e-01 < Electronic dipole moment: 41 2.649880e-02 -2.392695e-02 3.318863e-03 3.585666e-02 6.735325e-02 -6.081625e-02 8.435710e-03 9.113856e-02 < Electronic dipole moment: 42 2.638112e-02 -1.571414e-02 3.386460e-03 3.089282e-02 6.705414e-02 -3.994138e-02 8.607525e-03 7.852172e-02 < Electronic dipole moment: 43 -8.736767e-02 -7.415913e-02 -4.225035e-02 1.221384e-01 -2.220665e-01 -1.884938e-01 -1.073897e-01 3.104448e-01 < Electronic dipole moment: 44 -6.706710e-02 -6.554466e-02 -5.337276e-02 1.079016e-01 -1.704676e-01 -1.665980e-01 -1.356600e-01 2.742585e-01 < Electronic dipole moment: 45 -4.527837e-02 -2.062069e-01 3.460677e-03 2.111478e-01 -1.150862e-01 -5.241257e-01 8.796166e-03 5.366842e-01 < Electronic dipole moment: 46 1.100016e-01 1.108188e-01 3.100982e-02 1.591941e-01 2.795963e-01 2.816733e-01 7.881912e-02 4.046312e-01 < Electronic dipole moment: 47 -5.065310e-02 -5.704398e-02 -2.220044e-02 7.945195e-02 -1.287474e-01 -1.449914e-01 -5.642790e-02 2.019467e-01 < Electronic dipole moment: 48 3.556161e-02 -3.924411e-02 -4.579952e-03 5.315735e-02 9.038861e-02 -9.974860e-02 -1.164108e-02 1.351125e-01 < Electronic dipole moment: 49 -2.709175e-02 -3.933708e-02 -8.952460e-03 4.859542e-02 -6.886038e-02 -9.998490e-02 -2.275489e-02 1.235173e-01 > Electronic dipole moment: 0 1.006559e-02 -2.133918e-02 4.718518e-04 2.359872e-02 2.558419e-02 -5.423880e-02 1.199328e-03 5.998197e-02 > Electronic dipole moment: 1 2.633385e-03 -7.065982e-02 -2.292711e-03 7.074603e-02 6.693398e-03 -1.795994e-01 -5.827491e-03 1.798185e-01 > Electronic dipole moment: 2 -1.103126e-02 -2.704415e-02 -2.137445e-02 3.619312e-02 -2.803867e-02 -6.873940e-02 -5.432844e-02 9.199376e-02 > Electronic dipole moment: 3 -6.364588e-02 -4.005765e-02 -2.600588e-02 7.957210e-02 -1.617717e-01 -1.018164e-01 -6.610037e-02 2.022522e-01 > Electronic dipole moment: 4 1.320922e-01 9.673481e-02 3.720919e-02 1.679002e-01 3.357449e-01 2.458754e-01 9.457636e-02 4.267599e-01 > Electronic dipole moment: 5 8.902401e-02 5.183613e-02 2.297169e-02 1.055460e-01 2.262765e-01 1.317543e-01 5.838822e-02 2.682712e-01 > Electronic dipole moment: 6 4.347607e-02 4.113664e-02 1.956550e-02 6.296984e-02 1.105052e-01 1.045589e-01 4.973056e-02 1.600534e-01 > Electronic dipole moment: 7 8.639944e-03 -1.015355e-01 4.560274e-03 1.020044e-01 2.196055e-02 -2.580776e-01 1.159106e-02 2.592694e-01 > Electronic dipole moment: 8 -7.423717e-02 -5.428280e-02 -4.015717e-02 1.003513e-01 -1.886921e-01 -1.379732e-01 -1.020694e-01 2.550675e-01 > Electronic dipole moment: 9 4.634275e-02 -4.807980e-03 9.290438e-03 4.750873e-02 1.177915e-01 -1.222067e-02 2.361394e-02 1.207552e-01 > Electronic dipole moment: 10 -7.993176e-03 -2.041836e-02 8.434293e-03 2.349335e-02 -2.031663e-02 -5.189830e-02 2.143784e-02 5.971415e-02 > Electronic dipole moment: 11 -1.851008e-02 -9.020580e-02 -5.636661e-03 9.225769e-02 -4.704794e-02 -2.292803e-01 -1.432697e-02 2.344957e-01 > Electronic dipole moment: 12 4.847132e-03 -7.248120e-02 -3.543111e-03 7.272944e-02 1.232018e-02 -1.842289e-01 -9.005691e-03 1.848598e-01 > Electronic dipole moment: 13 4.556644e-02 -9.700756e-03 1.180554e-02 4.806013e-02 1.158184e-01 -2.465687e-02 3.000669e-02 1.221567e-01 > Electronic dipole moment: 14 7.280058e-02 3.070447e-02 2.217537e-02 8.206361e-02 1.850406e-01 7.804300e-02 5.636418e-02 2.085849e-01 > Electronic dipole moment: 15 7.473306e-02 1.960122e-02 2.095009e-02 8.005089e-02 1.899525e-01 4.982134e-02 5.324982e-02 2.034691e-01 > Electronic dipole moment: 16 -3.686264e-02 -4.331875e-02 -4.050538e-02 6.982875e-02 -9.369550e-02 -1.101053e-01 -1.029544e-01 1.774870e-01 > Electronic dipole moment: 17 -2.926823e-02 -1.742895e-01 6.857925e-03 1.768629e-01 -7.439243e-02 -4.429999e-01 1.743111e-02 4.495409e-01 > Electronic dipole moment: 18 1.241876e-01 1.240103e-01 3.485649e-02 1.789304e-01 3.156534e-01 3.152028e-01 8.859639e-02 4.547957e-01 > Electronic dipole moment: 19 5.867038e-02 -1.468094e-02 3.137398e-03 6.056060e-02 1.491253e-01 -3.731524e-02 7.974473e-03 1.539297e-01 > Electronic dipole moment: 20 -4.050150e-03 -1.616372e-02 -1.566230e-03 1.673686e-02 -1.029446e-02 -4.108408e-02 -3.980960e-03 4.254087e-02 > Electronic dipole moment: 21 -1.774671e-02 -3.977181e-02 -8.204458e-03 4.431767e-02 -4.510765e-02 -1.010899e-01 -2.085366e-02 1.126443e-01 > Electronic dipole moment: 22 -1.092398e-01 -5.727388e-02 -2.202769e-02 1.252951e-01 -2.776600e-01 -1.455757e-01 -5.598881e-02 3.184684e-01 > Electronic dipole moment: 23 -5.257983e-02 -2.434905e-02 -3.643396e-02 6.844668e-02 -1.336446e-01 -6.188913e-02 -9.260590e-02 1.739741e-01 > Electronic dipole moment: 24 -5.873580e-02 -4.819378e-02 -2.220698e-02 7.915608e-02 -1.492916e-01 -1.224964e-01 -5.644452e-02 2.011947e-01 > Electronic dipole moment: 25 -4.850993e-02 -1.254821e-01 4.829223e-03 1.346190e-01 -1.233000e-01 -3.189437e-01 1.227466e-02 3.421675e-01 > Electronic dipole moment: 26 -3.348457e-02 -5.596526e-02 -2.390603e-02 6.946096e-02 -8.510931e-02 -1.422495e-01 -6.076308e-02 1.765522e-01 > Electronic dipole moment: 27 -2.445754e-02 -1.336195e-01 3.030456e-03 1.358732e-01 -6.216487e-02 -3.396270e-01 7.702653e-03 3.453553e-01 > Electronic dipole moment: 28 6.325002e-02 7.897207e-02 3.799329e-02 1.080770e-01 1.607655e-01 2.007270e-01 9.656933e-02 2.747044e-01 > Electronic dipole moment: 29 6.731580e-02 6.667797e-02 1.905430e-02 9.664593e-02 1.710997e-01 1.694785e-01 4.843120e-02 2.456495e-01 > Electronic dipole moment: 30 3.602963e-02 3.066668e-02 1.375561e-02 4.927267e-02 9.157821e-02 7.794695e-02 3.496327e-02 1.252387e-01 > Electronic dipole moment: 31 -4.143161e-02 -2.146478e-02 6.028821e-03 4.704956e-02 -1.053087e-01 -5.455803e-02 1.532374e-02 1.195881e-01 > Electronic dipole moment: 32 -2.248142e-03 5.893884e-03 -9.033254e-03 1.101779e-02 -5.714208e-03 1.498076e-02 -2.296025e-02 2.800443e-02 > Electronic dipole moment: 33 1.391942e-02 -9.858318e-03 2.948576e-03 1.730985e-02 3.537966e-02 -2.505735e-02 7.494534e-03 4.399726e-02 > Electronic dipole moment: 34 5.033381e-03 -1.598131e-03 3.375923e-03 6.267839e-03 1.279358e-02 -4.062044e-03 8.580743e-03 1.593126e-02 > Electronic dipole moment: 35 3.875250e-03 -4.520473e-03 6.291734e-03 8.662457e-03 9.849905e-03 -1.148990e-02 1.599199e-02 2.201777e-02 > Electronic dipole moment: 36 -5.291507e-02 -5.193451e-02 -4.191507e-02 8.517083e-02 -1.344967e-01 -1.320044e-01 -1.065375e-01 2.164827e-01 > Electronic dipole moment: 37 -1.240424e-02 -3.968293e-02 -3.979658e-02 5.755318e-02 -3.152845e-02 -1.008640e-01 -1.011528e-01 1.462856e-01 > Electronic dipole moment: 38 5.421083e-03 -1.837841e-01 1.477774e-02 1.844570e-01 1.377902e-02 -4.671328e-01 3.756128e-02 4.688430e-01 > Electronic dipole moment: 39 1.634343e-01 1.398168e-01 4.205197e-02 2.191526e-01 4.154085e-01 3.553789e-01 1.068855e-01 5.570304e-01 > Electronic dipole moment: 40 8.832339e-02 -1.304099e-02 6.972533e-03 8.955280e-02 2.244957e-01 -3.314689e-02 1.772241e-02 2.276206e-01 > Electronic dipole moment: 41 2.652572e-02 -2.400369e-02 3.460252e-03 3.594113e-02 6.742168e-02 -6.101131e-02 8.795086e-03 9.135325e-02 > Electronic dipole moment: 42 2.631366e-02 -1.566339e-02 3.393024e-03 3.081011e-02 6.688267e-02 -3.981236e-02 8.624209e-03 7.831151e-02 > Electronic dipole moment: 43 -8.753054e-02 -7.421195e-02 -4.200725e-02 1.222032e-01 -2.224805e-01 -1.886280e-01 -1.067718e-01 3.106096e-01 > Electronic dipole moment: 44 -6.764858e-02 -6.558918e-02 -5.268530e-02 1.079537e-01 -1.719456e-01 -1.667111e-01 -1.339127e-01 2.743911e-01 > Electronic dipole moment: 45 -4.567493e-02 -2.067683e-01 3.462152e-03 2.117813e-01 -1.160941e-01 -5.255528e-01 8.799916e-03 5.382946e-01 > Electronic dipole moment: 46 1.100698e-01 1.112574e-01 3.046613e-02 1.594420e-01 2.797695e-01 2.827882e-01 7.743719e-02 4.052612e-01 > Electronic dipole moment: 47 -5.079204e-02 -5.709881e-02 -2.201167e-02 7.952747e-02 -1.291005e-01 -1.451307e-01 -5.594810e-02 2.021387e-01 > Electronic dipole moment: 48 3.552802e-02 -3.923557e-02 -4.765645e-03 5.314491e-02 9.030323e-02 -9.972690e-02 -1.211306e-02 1.350809e-01 > Electronic dipole moment: 49 -2.733074e-02 -3.928224e-02 -8.934982e-03 4.868160e-02 -6.946782e-02 -9.984552e-02 -2.271046e-02 1.237363e-01 < Transition dipole moment: 0 -> 1 -1.119984e-01 -1.560199e-01 -2.569334e-02 1.937679e-01 -2.846715e-01 -3.965631e-01 -6.530597e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 3.496928e-02 6.451189e-02 1.359886e+00 1.361864e+00 8.888307e-02 1.639729e-01 3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619296e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115842e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 -1.736541e-03 -9.034610e-02 -1.315873e-01 1.596266e-01 -4.413849e-03 -2.296369e-01 -3.344617e-01 4.057305e-01 < Transition dipole moment: 0 -> 5 -2.058246e-02 -1.358880e-02 -1.968953e-02 3.155900e-02 -5.231541e-02 -3.453928e-02 -5.004580e-02 8.021500e-02 < Transition dipole moment: 0 -> 6 -2.332267e-03 2.308572e-03 1.808554e-02 1.838085e-02 -5.928032e-03 5.867806e-03 4.596887e-02 4.671948e-02 < Transition dipole moment: 0 -> 7 -6.224420e-02 -5.426977e-03 1.587620e-01 1.706141e-01 -1.582090e-01 -1.379400e-02 4.035330e-01 4.336579e-01 < Transition dipole moment: 0 -> 8 -1.548343e+00 2.493117e-01 5.135775e-02 1.569127e+00 -3.935495e+00 6.336872e-01 1.305384e-01 3.988323e+00 < Transition dipole moment: 0 -> 9 5.793571e-02 2.822042e-02 6.840106e-01 6.870396e-01 1.472579e-01 7.172916e-02 1.738582e+00 1.746281e+00 < Transition dipole moment: 0 -> 10 -1.559541e-01 -6.352502e-01 2.339943e-02 6.545319e-01 -3.963959e-01 -1.614645e+00 5.947544e-02 1.663654e+00 < Transition dipole moment: 0 -> 11 4.364537e-02 1.171825e-01 -2.539801e-02 1.275998e-01 1.109355e-01 2.978482e-01 -6.455531e-02 3.243264e-01 < Transition dipole moment: 0 -> 12 -1.834625e-02 -1.986491e-02 -2.396537e-01 2.411744e-01 -4.663153e-02 -5.049157e-02 -6.091391e-01 6.130043e-01 < Transition dipole moment: 0 -> 13 1.231393e-03 3.446340e-03 -3.678745e-02 3.696905e-02 3.129889e-03 8.759723e-03 -9.350440e-02 9.396596e-02 < Transition dipole moment: 0 -> 14 -4.024186e-03 7.647373e-03 -4.161367e-03 9.591317e-03 -1.022846e-02 1.943769e-02 -1.057714e-02 2.437870e-02 < Transition dipole moment: 0 -> 15 -2.384005e-03 -1.766471e-03 2.174929e-03 3.678888e-03 -6.059538e-03 -4.489921e-03 5.528120e-03 9.350803e-03 < Transition dipole moment: 0 -> 16 7.435555e-03 -3.661042e-02 -6.123929e-01 6.135314e-01 1.889930e-02 -9.305443e-02 -1.556548e+00 1.559441e+00 < Transition dipole moment: 0 -> 17 -4.707598e-03 -6.667113e-01 4.858313e-02 6.684956e-01 -1.196552e-02 -1.694611e+00 1.234860e-01 1.699147e+00 < Transition dipole moment: 0 -> 18 4.191460e-03 6.219428e-02 1.743438e-02 6.472754e-02 1.065363e-02 1.580821e-01 4.431378e-02 1.645210e-01 < Transition dipole moment: 0 -> 19 -2.314638e-03 -2.434622e-02 -2.686938e-02 3.633262e-02 -5.883223e-03 -6.188192e-02 -6.829517e-02 9.234833e-02 < Transition dipole moment: 0 -> 20 -1.303340e-02 1.721684e-02 -1.333150e-02 2.537751e-02 -3.312761e-02 4.376084e-02 -3.388530e-02 6.450321e-02 < Transition dipole moment: 0 -> 21 4.028213e-01 6.168241e-02 1.869551e-02 4.079452e-01 1.023870e+00 1.567811e-01 4.751926e-02 1.036893e+00 < Transition dipole moment: 0 -> 22 -8.598149e-03 -2.073383e-03 -4.289545e-03 9.829917e-03 -2.185432e-02 -5.270014e-03 -1.090294e-02 2.498516e-02 < Transition dipole moment: 0 -> 23 1.363783e-02 -1.118020e-03 2.571113e-04 1.368600e-02 3.466392e-02 -2.841724e-03 6.535120e-04 3.478635e-02 < Transition dipole moment: 0 -> 24 -2.472424e-03 5.398354e-03 1.713429e-02 1.813392e-02 -6.284277e-03 1.372125e-02 4.355103e-02 4.609183e-02 < Transition dipole moment: 0 -> 25 -1.103686e-03 1.532477e-02 -3.839142e-02 4.135176e-02 -2.805291e-03 3.895169e-02 -9.758128e-02 1.051057e-01 < Transition dipole moment: 0 -> 26 -1.990880e-03 5.917479e-04 2.564653e-03 3.300184e-03 -5.060314e-03 1.504073e-03 6.518700e-03 8.388234e-03 < Transition dipole moment: 0 -> 27 3.322953e-03 4.604033e-02 -1.477002e-01 1.547452e-01 8.446106e-03 1.170229e-01 -3.754164e-01 3.933232e-01 < Transition dipole moment: 0 -> 28 -1.923864e-02 8.921264e-02 7.434244e-01 7.490053e-01 -4.889975e-02 2.267560e-01 1.889597e+00 1.903782e+00 < Transition dipole moment: 0 -> 29 -9.481496e-02 6.245910e-01 -8.081888e-02 6.368952e-01 -2.409956e-01 1.587552e+00 -2.054211e-01 1.618827e+00 < Transition dipole moment: 0 -> 30 1.235251e-01 3.130559e-01 1.499353e-02 3.368787e-01 3.139696e-01 7.957090e-01 3.810975e-02 8.562605e-01 < Transition dipole moment: 0 -> 31 4.282350e-02 1.238672e-01 6.370477e-02 1.457231e-01 1.088465e-01 3.148391e-01 1.619214e-01 3.703914e-01 < Transition dipole moment: 0 -> 32 1.072776e-02 -3.069217e-03 1.968252e-02 2.262535e-02 2.726724e-02 -7.801172e-03 5.002799e-02 5.750792e-02 < Transition dipole moment: 0 -> 33 -5.044304e-03 -4.495567e-02 1.042440e-01 1.136366e-01 -1.282134e-02 -1.142659e-01 2.649619e-01 2.888355e-01 < Transition dipole moment: 0 -> 34 3.302498e-02 3.172383e-01 -1.386935e-01 3.478026e-01 8.394114e-02 8.063394e-01 -3.525238e-01 8.840263e-01 < Transition dipole moment: 0 -> 35 -1.490833e-02 -1.469826e-01 -2.667185e-01 3.049015e-01 -3.789321e-02 -3.735927e-01 -6.779309e-01 7.749824e-01 < Transition dipole moment: 0 -> 36 3.949996e-02 4.843185e-04 1.028975e-03 3.951633e-02 1.003989e-01 1.231015e-03 2.615394e-03 1.004405e-01 < Transition dipole moment: 0 -> 37 2.755721e-02 4.400603e-04 5.784148e-03 2.816114e-02 7.004346e-02 1.118522e-03 1.470184e-02 7.157850e-02 < Transition dipole moment: 0 -> 38 5.683856e-02 1.270445e-03 6.591743e-04 5.685658e-02 1.444692e-01 3.229149e-03 1.675454e-03 1.445150e-01 < Transition dipole moment: 0 -> 39 1.083173e+00 -2.032417e-02 -2.607368e-03 1.083367e+00 2.753153e+00 -5.165891e-02 -6.627270e-03 2.753645e+00 < Transition dipole moment: 0 -> 40 2.789919e-02 3.660535e-04 7.804889e-03 2.897266e-02 7.091269e-02 9.304153e-04 1.983805e-02 7.364118e-02 < Transition dipole moment: 0 -> 41 1.130867e-03 4.699105e-03 2.592582e-03 5.484700e-03 2.874377e-03 1.194394e-02 6.589688e-03 1.394072e-02 < Transition dipole moment: 0 -> 42 8.022908e-02 -5.663594e-03 3.328791e-04 8.042943e-02 2.039220e-01 -1.439542e-02 8.460945e-04 2.044313e-01 < Transition dipole moment: 0 -> 43 1.040239e+00 -1.200435e-02 2.953997e-03 1.040312e+00 2.644024e+00 -3.051203e-02 7.508312e-03 2.644211e+00 < Transition dipole moment: 0 -> 44 -3.745966e-02 -1.812880e-02 -2.384954e-01 2.420990e-01 -9.521298e-02 -4.607883e-02 -6.061950e-01 6.153545e-01 < Transition dipole moment: 0 -> 45 -1.546005e-01 -2.241142e-01 1.374321e-02 2.726121e-01 -3.929552e-01 -5.696416e-01 3.493177e-02 6.929110e-01 < Transition dipole moment: 0 -> 46 3.802037e-02 4.175555e-03 4.168838e-03 3.847548e-02 9.663815e-02 1.061320e-02 1.059613e-02 9.779494e-02 < Transition dipole moment: 0 -> 47 -7.926596e-01 3.564480e-02 4.907864e-03 7.934758e-01 -2.014740e+00 9.060006e-02 1.247455e-02 2.016815e+00 < Transition dipole moment: 0 -> 48 2.441060e-03 -4.423842e-03 -6.943960e-03 8.587650e-03 6.204557e-03 -1.124429e-02 -1.764979e-02 2.182763e-02 < Transition dipole moment: 0 -> 49 -1.068316e-03 5.026705e-03 -3.463619e-03 6.197235e-03 -2.715390e-03 1.277661e-02 -8.803642e-03 1.575180e-02 > Transition dipole moment: 0 -> 1 -1.119508e-01 -1.560593e-01 -2.552481e-02 1.937498e-01 -2.845505e-01 -3.966633e-01 -6.487761e-02 4.924630e-01 > Transition dipole moment: 0 -> 2 3.480361e-02 6.362369e-02 1.359889e+00 1.361822e+00 8.846197e-02 1.617153e-01 3.456495e+00 3.461406e+00 > Transition dipole moment: 0 -> 3 1.620076e-01 1.345406e+00 -7.257227e-02 1.357067e+00 4.117822e-01 3.419682e+00 -1.844603e-01 3.449321e+00 > Transition dipole moment: 0 -> 4 -1.765410e-03 -8.992817e-02 -1.317829e-01 1.595523e-01 -4.487226e-03 -2.285747e-01 -3.349588e-01 4.055415e-01 > Transition dipole moment: 0 -> 5 -2.065422e-02 -1.320600e-02 -1.986211e-02 3.155152e-02 -5.249780e-02 -3.356631e-02 -5.048446e-02 8.019599e-02 > Transition dipole moment: 0 -> 6 -2.367568e-03 2.306795e-03 1.803108e-02 1.833157e-02 -6.017758e-03 5.863288e-03 4.583044e-02 4.659421e-02 > Transition dipole moment: 0 -> 7 -6.235673e-02 -5.399807e-03 1.588725e-01 1.707571e-01 -1.584950e-01 -1.372494e-02 4.038138e-01 4.340214e-01 > Transition dipole moment: 0 -> 8 -1.548343e+00 2.493598e-01 5.120771e-02 1.569130e+00 -3.935496e+00 6.338096e-01 1.301570e-01 3.988331e+00 > Transition dipole moment: 0 -> 9 5.766284e-02 2.780029e-02 6.840195e-01 6.870084e-01 1.465643e-01 7.066130e-02 1.738605e+00 1.746202e+00 > Transition dipole moment: 0 -> 10 -1.559910e-01 -6.352835e-01 2.291879e-02 6.545560e-01 -3.964896e-01 -1.614730e+00 5.825375e-02 1.663716e+00 > Transition dipole moment: 0 -> 11 4.362991e-02 1.171084e-01 -2.541115e-02 1.275291e-01 1.108962e-01 2.976600e-01 -6.458870e-02 3.241468e-01 > Transition dipole moment: 0 -> 12 -1.834223e-02 -1.977830e-02 -2.396597e-01 2.411729e-01 -4.662132e-02 -5.027143e-02 -6.091543e-01 6.130006e-01 > Transition dipole moment: 0 -> 13 1.222157e-03 3.511933e-03 -3.694530e-02 3.713196e-02 3.106414e-03 8.926444e-03 -9.390561e-02 9.438005e-02 > Transition dipole moment: 0 -> 14 -4.016452e-03 7.633933e-03 -4.142545e-03 9.569196e-03 -1.020881e-02 1.940353e-02 -1.052930e-02 2.432247e-02 > Transition dipole moment: 0 -> 15 -2.391023e-03 -1.761017e-03 2.174143e-03 3.680363e-03 -6.077376e-03 -4.476060e-03 5.526122e-03 9.354552e-03 > Transition dipole moment: 0 -> 16 7.447257e-03 -3.627291e-02 -6.123940e-01 6.135125e-01 1.892904e-02 -9.219657e-02 -1.556551e+00 1.559394e+00 > Transition dipole moment: 0 -> 17 -4.721525e-03 -6.667167e-01 4.821930e-02 6.684748e-01 -1.200092e-02 -1.694625e+00 1.225613e-01 1.699094e+00 > Transition dipole moment: 0 -> 18 4.239442e-03 6.238789e-02 1.728184e-02 6.487591e-02 1.077559e-02 1.585742e-01 4.392606e-02 1.648981e-01 > Transition dipole moment: 0 -> 19 -2.134547e-03 -2.406973e-02 -2.697891e-02 3.621836e-02 -5.425478e-03 -6.117917e-02 -6.857356e-02 9.205791e-02 > Transition dipole moment: 0 -> 20 -1.316224e-02 1.718665e-02 -1.326443e-02 2.538839e-02 -3.345507e-02 4.368412e-02 -3.371482e-02 6.453087e-02 > Transition dipole moment: 0 -> 21 4.028112e-01 6.168977e-02 1.868850e-02 4.079360e-01 1.023844e+00 1.567998e-01 4.750143e-02 1.036870e+00 > Transition dipole moment: 0 -> 22 -8.594108e-03 -2.047122e-03 -4.311957e-03 9.830685e-03 -2.184405e-02 -5.203266e-03 -1.095990e-02 2.498711e-02 > Transition dipole moment: 0 -> 23 1.363534e-02 -1.117065e-03 2.398333e-04 1.368313e-02 3.465759e-02 -2.839298e-03 6.095955e-04 3.477905e-02 > Transition dipole moment: 0 -> 24 -2.472489e-03 5.433481e-03 1.682122e-02 1.784907e-02 -6.284442e-03 1.381053e-02 4.275529e-02 4.536783e-02 > Transition dipole moment: 0 -> 25 -1.093279e-03 1.525690e-02 -3.831361e-02 4.125410e-02 -2.778839e-03 3.877918e-02 -9.738350e-02 1.048575e-01 > Transition dipole moment: 0 -> 26 -1.958093e-03 3.382422e-04 2.879763e-03 3.498796e-03 -4.976977e-03 8.597261e-04 7.319629e-03 8.893053e-03 > Transition dipole moment: 0 -> 27 3.285018e-03 4.650205e-02 -1.470060e-01 1.542206e-01 8.349684e-03 1.181964e-01 -3.736521e-01 3.919898e-01 > Transition dipole moment: 0 -> 28 -1.916106e-02 8.860842e-02 7.436151e-01 7.491208e-01 -4.870257e-02 2.252202e-01 1.890081e+00 1.904076e+00 > Transition dipole moment: 0 -> 29 -9.488316e-02 6.245601e-01 -8.017114e-02 6.367931e-01 -2.411690e-01 1.587474e+00 -2.037748e-01 1.618567e+00 > Transition dipole moment: 0 -> 30 1.235776e-01 3.134404e-01 1.524374e-02 3.372665e-01 3.141030e-01 7.966862e-01 3.874572e-02 8.572461e-01 > Transition dipole moment: 0 -> 31 4.256360e-02 1.233512e-01 6.378299e-02 1.452427e-01 1.081859e-01 3.135275e-01 1.621202e-01 3.691702e-01 > Transition dipole moment: 0 -> 32 1.074446e-02 -3.138432e-03 1.936461e-02 2.236696e-02 2.730969e-02 -7.977100e-03 4.921993e-02 5.685116e-02 > Transition dipole moment: 0 -> 33 -5.044897e-03 -4.494415e-02 1.042639e-01 1.136503e-01 -1.282285e-02 -1.142367e-01 2.650124e-01 2.888702e-01 > Transition dipole moment: 0 -> 34 3.306351e-02 3.173211e-01 -1.385176e-01 3.478118e-01 8.403907e-02 8.065501e-01 -3.520767e-01 8.840495e-01 > Transition dipole moment: 0 -> 35 -1.487008e-02 -1.467399e-01 -2.668127e-01 3.048651e-01 -3.779598e-02 -3.729758e-01 -6.781702e-01 7.748899e-01 > Transition dipole moment: 0 -> 36 3.960159e-02 4.886401e-04 1.019577e-03 3.961772e-02 1.006572e-01 1.242000e-03 2.591506e-03 1.006982e-01 > Transition dipole moment: 0 -> 37 2.727340e-02 4.383066e-04 5.797282e-03 2.788618e-02 6.932209e-02 1.114064e-03 1.473522e-02 7.087962e-02 > Transition dipole moment: 0 -> 38 5.708032e-02 1.277410e-03 6.568187e-04 5.709839e-02 1.450837e-01 3.246854e-03 1.669467e-03 1.451297e-01 > Transition dipole moment: 0 -> 39 1.083174e+00 -2.031552e-02 -2.611531e-03 1.083367e+00 2.753153e+00 -5.163691e-02 -6.637851e-03 2.753645e+00 > Transition dipole moment: 0 -> 40 2.781479e-02 3.681854e-04 7.812995e-03 2.889362e-02 7.069817e-02 9.358341e-04 1.985866e-02 7.344027e-02 > Transition dipole moment: 0 -> 41 9.320746e-04 4.707892e-03 2.586252e-03 5.451762e-03 2.369098e-03 1.196627e-02 6.573598e-03 1.385700e-02 > Transition dipole moment: 0 -> 42 8.025295e-02 -5.656505e-03 3.350257e-04 8.045274e-02 2.039827e-01 -1.437740e-02 8.515507e-04 2.044905e-01 > Transition dipole moment: 0 -> 43 1.040231e+00 -1.200295e-02 2.955338e-03 1.040305e+00 2.644005e+00 -3.050846e-02 7.511722e-03 2.644192e+00 > Transition dipole moment: 0 -> 44 -3.730700e-02 -1.799867e-02 -2.384978e-01 2.420681e-01 -9.482494e-02 -4.574806e-02 -6.062010e-01 6.152758e-01 > Transition dipole moment: 0 -> 45 -1.546635e-01 -2.241241e-01 1.359757e-02 2.726486e-01 -3.931154e-01 -5.696667e-01 3.456159e-02 6.930039e-01 > Transition dipole moment: 0 -> 46 3.808268e-02 4.212912e-03 4.098039e-03 3.853353e-02 9.679652e-02 1.070816e-02 1.041618e-02 9.794248e-02 > Transition dipole moment: 0 -> 47 -7.926643e-01 3.564223e-02 4.900555e-03 7.934803e-01 -2.014752e+00 9.059353e-02 1.245597e-02 2.016826e+00 > Transition dipole moment: 0 -> 48 2.903758e-03 -4.417172e-03 -6.948818e-03 8.730939e-03 7.380619e-03 -1.122733e-02 -1.766214e-02 2.219184e-02 > Transition dipole moment: 0 -> 49 -1.226318e-03 5.046042e-03 -3.450625e-03 6.234838e-03 -3.116990e-03 1.282576e-02 -8.770615e-03 1.584738e-02 < Core kinetic: 6.545398e-06 1.781108e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 9.002528e-06 2.449732e-04 > Core repulsion: 2.185486e+01 5.947058e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.943717e-07 -5.289165e-06 > Total: -1.185670e+01 -3.226399e+02 > Error: 3.787658e-02 1.030682e+00 < Atom coordinates: 0 C 1.883519e-05 3.778490e-02 -1.836492e-06 9.967155e-06 1.999491e-02 -9.718295e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 2 H -6.614631e-01 1.967457e+00 1.888512e-03 -3.500312e-01 1.041134e+00 9.993573e-04 < Atom coordinates: 3 H -6.956333e-01 -9.835792e-01 -1.738513e+00 -3.681133e-01 -5.204877e-01 -9.199813e-01 < Atom coordinates: 4 H -6.992347e-01 -9.841604e-01 1.703764e+00 -3.700191e-01 -5.207953e-01 9.015930e-01 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 < Atom coordinates: 6 H 3.458247e+00 9.902129e-01 1.719653e+00 1.830025e+00 5.239981e-01 9.100010e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876455e-07 1.860025e+00 -1.040121e+00 1.522154e-07 > Atom coordinates: 0 C 1.484045e-05 3.779700e-02 -2.426756e-05 7.853226e-06 2.000131e-02 -1.284184e-05 > Atom coordinates: 1 C 2.822861e+00 -2.834137e-02 3.780586e-03 1.493793e+00 -1.499761e-02 2.000600e-03 > Atom coordinates: 2 H -6.614678e-01 1.967418e+00 1.935137e-03 -3.500337e-01 1.041113e+00 1.024031e-03 > Atom coordinates: 3 H -6.956350e-01 -9.835909e-01 -1.738439e+00 -3.681142e-01 -5.204939e-01 -9.199423e-01 > Atom coordinates: 4 H -6.992441e-01 -9.842159e-01 1.703849e+00 -3.700240e-01 -5.208246e-01 9.016380e-01 > Atom coordinates: 5 H 3.499587e+00 9.826066e-01 -1.701986e+00 1.851902e+00 5.199730e-01 -9.006524e-01 > Atom coordinates: 6 H 3.458250e+00 9.902360e-01 1.719635e+00 1.830027e+00 5.240103e-01 9.099916e-01 > Atom coordinates: 7 H 3.514942e+00 -1.965545e+00 -2.461915e-05 1.860027e+00 -1.040121e+00 -1.302789e-05 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965616e-04 7.459748e-01 2.121214e-03 5.273577e-04 < Atom momenta: 0 C 2.393564e-03 -1.222232e-03 -2.333541e-04 1.994406e-01 -1.018409e-01 -1.944393e-02 < Atom momenta: 1 C -2.608760e-03 7.092939e-04 6.273824e-06 -2.173715e-01 5.910098e-02 5.227582e-04 < Atom momenta: 2 H -6.277903e-04 6.769643e-04 -1.294018e-05 -5.230980e-02 5.640716e-02 -1.078224e-03 < Atom momenta: 3 H -2.672684e-04 2.484570e-04 3.757487e-04 -2.226979e-02 2.070235e-02 3.130877e-02 < Atom momenta: 4 H -3.841251e-04 9.546359e-05 -1.415550e-04 -3.200672e-02 7.954379e-03 -1.179489e-02 < Atom momenta: 5 H 4.689417e-04 -3.790299e-05 -1.783059e-05 3.907395e-02 -3.158217e-03 -1.485710e-03 < Atom momenta: 6 H 5.131757e-04 -3.899568e-05 2.059005e-05 4.275969e-02 -3.249263e-03 1.715639e-03 < Atom momenta: 7 H 5.122625e-04 -4.310479e-04 3.067338e-06 4.268360e-02 -3.591650e-02 2.555819e-04 > Atom momenta: 0 C 1.681164e-03 -3.445610e-04 -1.922183e-03 1.400808e-01 -2.871010e-02 -1.601634e-01 > Atom momenta: 1 C -1.829144e-03 6.668979e-04 -4.644535e-05 -1.524110e-01 5.556839e-02 -3.869998e-03 > Atom momenta: 2 H -6.354416e-04 3.844597e-04 2.655790e-04 -5.294734e-02 3.203460e-02 2.212902e-02 > Atom momenta: 3 H -2.431071e-04 2.313453e-04 8.907120e-04 -2.025658e-02 1.927654e-02 7.421741e-02 > Atom momenta: 4 H -2.946623e-04 -1.700832e-04 2.655047e-04 -2.455235e-02 -1.417196e-02 2.212283e-02 > Atom momenta: 5 H 1.000544e-04 -5.090579e-04 8.788436e-04 8.336901e-03 -4.241658e-02 7.322849e-02 > Atom momenta: 6 H 6.086161e-04 2.461622e-04 -8.035693e-05 5.071213e-02 2.051115e-02 -6.695635e-03 > Atom momenta: 7 H 6.125207e-04 -5.051631e-04 -2.516536e-04 5.103748e-02 -4.209205e-02 -2.096870e-02 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -1.267342e+00 -3.448639e+01 > Energy of MO: 1 occ -8.274479e-01 -2.251618e+01 > Energy of MO: 2 occ -5.676742e-01 -1.544732e+01 > Energy of MO: 3 occ -5.623179e-01 -1.530157e+01 > Energy of MO: 4 occ -4.990380e-01 -1.357962e+01 > Energy of MO: 5 occ -4.428011e-01 -1.204933e+01 > Energy of MO: 6 occ -4.364683e-01 -1.187700e+01 > Energy of MO: 7 unocc 1.458235e-01 3.968091e+00 > Energy of MO: 8 unocc 1.466733e-01 3.991215e+00 > Energy of MO: 9 unocc 1.509426e-01 4.107390e+00 > Energy of MO: 10 unocc 1.540693e-01 4.192472e+00 > Energy of MO: 11 unocc 1.736474e-01 4.725223e+00 > Energy of MO: 12 unocc 1.783182e-01 4.852324e+00 > Energy of MO: 13 unocc 1.840192e-01 5.007457e+00 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): -1.212597e+01 -3.299670e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.185481e+01 5.947045e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): -1.765969e-02 -3.273530e-02 -1.336806e-02 3.952429e-02 -4.488646e-02 -8.320486e-02 -3.397823e-02 1.004608e-01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 1.003471e-02 -2.133219e-02 4.669265e-04 2.357914e-02 2.550569e-02 -5.422103e-02 1.186809e-03 5.993220e-02 < Core Dipole moment: -2.765674e-02 -1.126366e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.769440e-02 -1.140311e-02 -1.383499e-02 3.299117e-02 -7.039215e-02 -2.898383e-02 -3.516504e-02 8.385522e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174056e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159540e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160575e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677316e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744059e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.751742e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744303e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257973e-02 < Excitation energies: 1 2.692421e-01 7.326508e+00 -6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 7.670058e-01 (6 -> 10) < Excitation energies: 5 2.951230e-01 8.030771e+00 5.756707e-01 (6 -> 12) < Excitation energies: 6 3.012249e-01 8.196812e+00 5.902745e-01 (5 -> 13) < Excitation energies: 7 3.232128e-01 8.795137e+00 7.113058e-01 (6 -> 9) < Excitation energies: 8 3.247726e-01 8.837583e+00 8.514946e-01 (4 -> 7) < Excitation energies: 9 3.350542e-01 9.117362e+00 8.498793e-01 (6 -> 11) < Excitation energies: 10 3.402893e-01 9.259817e+00 8.918826e-01 (5 -> 11) < Excitation energies: 11 3.425824e-01 9.322217e+00 5.915003e-01 (5 -> 9) < Excitation energies: 12 3.464540e-01 9.427569e+00 5.808070e-01 (5 -> 8) < Excitation energies: 13 3.490745e-01 9.498877e+00 6.902776e-01 (5 -> 12) < Excitation energies: 14 3.606780e-01 9.814625e+00 5.941442e-01 (6 -> 12) < Excitation energies: 15 3.618291e-01 9.845951e+00 6.406703e-01 (6 -> 13) < Excitation energies: 16 3.880034e-01 1.055819e+01 8.837522e-01 (4 -> 8) < Excitation energies: 17 3.940806e-01 1.072357e+01 9.002066e-01 (4 -> 9) < Excitation energies: 18 4.002297e-01 1.089089e+01 8.971272e-01 (4 -> 10) < Excitation energies: 19 4.018662e-01 1.093542e+01 9.720967e-01 (4 -> 12) < Excitation energies: 20 4.052686e-01 1.102801e+01 9.666561e-01 (4 -> 13) < Excitation energies: 21 4.123176e-01 1.121982e+01 8.585596e-01 (4 -> 11) < Excitation energies: 22 4.336870e-01 1.180132e+01 -7.765407e-01 (3 -> 7) < Excitation energies: 23 4.391882e-01 1.195101e+01 7.679362e-01 (2 -> 7) < Excitation energies: 24 4.635250e-01 1.261326e+01 8.274066e-01 (3 -> 8) < Excitation energies: 25 4.691194e-01 1.276549e+01 7.573184e-01 (3 -> 9) < Excitation energies: 26 4.719690e-01 1.284303e+01 7.530637e-01 (2 -> 8) < Excitation energies: 27 4.755615e-01 1.294079e+01 8.435647e-01 (2 -> 9) < Excitation energies: 28 4.765297e-01 1.296714e+01 8.276821e-01 (3 -> 10) < Excitation energies: 29 4.811551e-01 1.309300e+01 6.630884e-01 (2 -> 10) < Excitation energies: 30 4.873641e-01 1.326196e+01 5.363033e-01 (3 -> 12) < Excitation energies: 31 4.887739e-01 1.330032e+01 7.911777e-01 (3 -> 11) < Excitation energies: 32 4.931871e-01 1.342041e+01 8.266280e-01 (2 -> 11) < Excitation energies: 33 4.949704e-01 1.346894e+01 -7.420233e-01 (2 -> 12) < Excitation energies: 34 5.032737e-01 1.369488e+01 7.214462e-01 (2 -> 13) < Excitation energies: 35 5.036287e-01 1.370454e+01 6.328297e-01 (3 -> 13) < Excitation energies: 36 7.092462e-01 1.929972e+01 9.180126e-01 (1 -> 7) < Excitation energies: 37 7.140370e-01 1.943009e+01 9.312450e-01 (1 -> 8) < Excitation energies: 38 7.171533e-01 1.951489e+01 9.466763e-01 (1 -> 9) < Excitation energies: 39 7.269495e-01 1.978146e+01 9.551115e-01 (1 -> 10) < Excitation energies: 40 7.439494e-01 2.024405e+01 9.833028e-01 (1 -> 12) < Excitation energies: 41 7.468256e-01 2.032232e+01 9.739570e-01 (1 -> 11) < Excitation energies: 42 7.477747e-01 2.034815e+01 9.751903e-01 (1 -> 13) < Excitation energies: 43 1.107613e+00 3.013993e+01 -7.761725e-01 (0 -> 7) < Excitation energies: 44 1.148993e+00 3.126594e+01 9.360804e-01 (0 -> 8) < Excitation energies: 45 1.152975e+00 3.137430e+01 9.470608e-01 (0 -> 9) < Excitation energies: 46 1.162334e+00 3.162897e+01 9.562501e-01 (0 -> 10) < Excitation energies: 47 1.171332e+00 3.187381e+01 8.385748e-01 (0 -> 11) < Excitation energies: 48 1.176318e+00 3.200951e+01 9.933816e-01 (0 -> 12) < Excitation energies: 49 1.181403e+00 3.214788e+01 9.928432e-01 (0 -> 13) > Excitation energies: 1 2.692455e-01 7.326601e+00 -6.097167e-01 (6 -> 8) > Excitation energies: 2 2.853577e-01 7.765040e+00 8.575926e-01 (6 -> 7) > Excitation energies: 3 2.895729e-01 7.879742e+00 -7.910340e-01 (5 -> 7) > Excitation energies: 4 2.934363e-01 7.984872e+00 7.670141e-01 (6 -> 10) > Excitation energies: 5 2.951218e-01 8.030736e+00 5.762724e-01 (6 -> 12) > Excitation energies: 6 3.012300e-01 8.196951e+00 5.901979e-01 (5 -> 13) > Excitation energies: 7 3.232182e-01 8.795284e+00 7.109796e-01 (6 -> 9) > Excitation energies: 8 3.247709e-01 8.837536e+00 8.518894e-01 (4 -> 7) > Excitation energies: 9 3.350549e-01 9.117381e+00 8.498590e-01 (6 -> 11) > Excitation energies: 10 3.402930e-01 9.259918e+00 8.918294e-01 (5 -> 11) > Excitation energies: 11 3.425897e-01 9.322415e+00 5.916812e-01 (5 -> 9) > Excitation energies: 12 3.464596e-01 9.427722e+00 5.813334e-01 (5 -> 8) > Excitation energies: 13 3.490806e-01 9.499041e+00 6.901287e-01 (5 -> 12) > Excitation energies: 14 3.606840e-01 9.814789e+00 5.940846e-01 (6 -> 12) > Excitation energies: 15 3.618343e-01 9.846090e+00 6.405387e-01 (6 -> 13) > Excitation energies: 16 3.880034e-01 1.055819e+01 8.841789e-01 (4 -> 8) > Excitation energies: 17 3.940834e-01 1.072364e+01 8.999962e-01 (4 -> 9) > Excitation energies: 18 4.002319e-01 1.089095e+01 8.968601e-01 (4 -> 10) > Excitation energies: 19 4.018656e-01 1.093541e+01 9.720460e-01 (4 -> 12) > Excitation energies: 20 4.052689e-01 1.102802e+01 9.666061e-01 (4 -> 13) > Excitation energies: 21 4.123181e-01 1.121984e+01 8.585423e-01 (4 -> 11) > Excitation energies: 22 4.336847e-01 1.180126e+01 -7.769577e-01 (3 -> 7) > Excitation energies: 23 4.391920e-01 1.195112e+01 7.683595e-01 (2 -> 7) > Excitation energies: 24 4.635287e-01 1.261336e+01 8.278186e-01 (3 -> 8) > Excitation energies: 25 4.691250e-01 1.276564e+01 7.573185e-01 (3 -> 9) > Excitation energies: 26 4.719754e-01 1.284321e+01 7.538209e-01 (2 -> 8) > Excitation energies: 27 4.755719e-01 1.294107e+01 8.436676e-01 (2 -> 9) > Excitation energies: 28 4.765328e-01 1.296722e+01 8.275983e-01 (3 -> 10) > Excitation energies: 29 4.811594e-01 1.309312e+01 6.626520e-01 (2 -> 10) > Excitation energies: 30 4.873739e-01 1.326222e+01 5.368533e-01 (3 -> 12) > Excitation energies: 31 4.887711e-01 1.330024e+01 7.921792e-01 (3 -> 11) > Excitation energies: 32 4.931942e-01 1.342061e+01 8.266005e-01 (2 -> 11) > Excitation energies: 33 4.949755e-01 1.346908e+01 -7.418305e-01 (2 -> 12) > Excitation energies: 34 5.032811e-01 1.369508e+01 7.221560e-01 (2 -> 13) > Excitation energies: 35 5.036322e-01 1.370464e+01 6.331877e-01 (3 -> 13) > Excitation energies: 36 7.092553e-01 1.929997e+01 9.185277e-01 (1 -> 7) > Excitation energies: 37 7.140482e-01 1.943040e+01 9.317827e-01 (1 -> 8) > Excitation energies: 38 7.171662e-01 1.951524e+01 9.463366e-01 (1 -> 9) > Excitation energies: 39 7.269609e-01 1.978177e+01 9.548014e-01 (1 -> 10) > Excitation energies: 40 7.439586e-01 2.024431e+01 9.832335e-01 (1 -> 12) > Excitation energies: 41 7.468348e-01 2.032257e+01 9.741145e-01 (1 -> 11) > Excitation energies: 42 7.477860e-01 2.034846e+01 9.754080e-01 (1 -> 13) > Excitation energies: 43 1.107621e+00 3.014014e+01 -7.766172e-01 (0 -> 7) > Excitation energies: 44 1.149004e+00 3.126624e+01 9.365670e-01 (0 -> 8) > Excitation energies: 45 1.152988e+00 3.137464e+01 9.466546e-01 (0 -> 9) > Excitation energies: 46 1.162345e+00 3.162927e+01 9.558833e-01 (0 -> 10) > Excitation energies: 47 1.171342e+00 3.187409e+01 8.386160e-01 (0 -> 11) > Excitation energies: 48 1.176327e+00 3.200975e+01 9.933740e-01 (0 -> 12) > Excitation energies: 49 1.181415e+00 3.214819e+01 9.928435e-01 (0 -> 13) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290322e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694625e-02 -6.293816e-02 -2.076033e-01 -4.217334e-02 2.209954e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986349e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479007e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003194e-02 3.464358e-01 < Total dipole moment: 5 6.117769e-02 4.019689e-02 9.200698e-03 7.377772e-02 1.554982e-01 1.021703e-01 2.338585e-02 1.875243e-01 < Total dipole moment: 6 1.575122e-02 2.950655e-02 5.747433e-03 3.393774e-02 4.003562e-02 7.499817e-02 1.460852e-02 8.626115e-02 < Total dipole moment: 7 -1.876389e-02 -1.123763e-01 -9.744331e-03 1.143480e-01 -4.769306e-02 -2.856321e-01 -2.476762e-02 2.906437e-01 < Total dipole moment: 8 -1.016160e-01 -6.546052e-02 -5.426678e-02 1.324982e-01 -2.582822e-01 -1.663841e-01 -1.379324e-01 3.367769e-01 < Total dipole moment: 9 1.868432e-02 -1.610778e-02 -4.851452e-03 2.514161e-02 4.749081e-02 -4.094189e-02 -1.233116e-02 6.390362e-02 < Total dipole moment: 10 -3.564586e-02 -3.164296e-02 -5.675623e-03 4.800122e-02 -9.060276e-02 -8.042839e-02 -1.442600e-02 1.220070e-01 < Total dipole moment: 11 -4.586912e-02 -1.011228e-01 -1.989256e-02 1.128074e-01 -1.165877e-01 -2.570286e-01 -5.056184e-02 2.867279e-01 < Total dipole moment: 12 -2.255797e-02 -8.347154e-02 -1.789477e-02 8.829826e-02 -5.733664e-02 -2.121635e-01 -4.548398e-02 2.244318e-01 < Total dipole moment: 13 1.790712e-02 -2.103286e-02 -2.130579e-03 2.770533e-02 4.551537e-02 -5.346021e-02 -5.415392e-03 7.041995e-02 < Total dipole moment: 14 4.496620e-02 1.909624e-02 8.366164e-03 4.956428e-02 1.142927e-01 4.853781e-02 2.126467e-02 1.259799e-01 < Total dipole moment: 15 4.698064e-02 8.114429e-03 7.113901e-03 4.820406e-02 1.194129e-01 2.062483e-02 1.808174e-02 1.225225e-01 < Total dipole moment: 16 -6.403903e-02 -5.455961e-02 -5.515060e-02 1.005949e-01 -1.627710e-01 -1.386767e-01 -1.401789e-01 2.556868e-01 < Total dipole moment: 17 -5.651686e-02 -1.846108e-01 -7.275063e-03 1.932051e-01 -1.436516e-01 -4.692339e-01 -1.849137e-02 4.910786e-01 < Total dipole moment: 18 9.609881e-02 1.117499e-01 2.133672e-02 1.489238e-01 2.442589e-01 2.840401e-01 5.423255e-02 3.785265e-01 < Total dipole moment: 19 3.087063e-02 -2.605917e-02 -1.071432e-02 4.179560e-02 7.846532e-02 -6.623582e-02 -2.723309e-02 1.062339e-01 < Total dipole moment: 20 -3.151668e-02 -2.757702e-02 -1.559099e-02 4.468638e-02 -8.010743e-02 -7.009380e-02 -3.962836e-02 1.135815e-01 < Total dipole moment: 21 -4.532802e-02 -5.097628e-02 -2.237034e-02 7.178887e-02 -1.152124e-01 -1.295688e-01 -5.685974e-02 1.824692e-01 < Total dipole moment: 22 -1.364860e-01 -6.838418e-02 -3.615857e-02 1.568829e-01 -3.469128e-01 -1.738153e-01 -9.190595e-02 3.987567e-01 < Total dipole moment: 23 -7.999223e-02 -3.553503e-02 -5.059725e-02 1.011018e-01 -2.033200e-01 -9.032106e-02 -1.286054e-01 2.569752e-01 < Total dipole moment: 24 -8.584669e-02 -5.939191e-02 -3.674272e-02 1.106665e-01 -2.182006e-01 -1.509592e-01 -9.339069e-02 2.812863e-01 < Total dipole moment: 25 -7.572384e-02 -1.361499e-01 -9.477694e-03 1.560792e-01 -1.924708e-01 -3.460586e-01 -2.408990e-02 3.967139e-01 < Total dipole moment: 26 -6.071555e-02 -6.713693e-02 -3.836624e-02 9.831436e-02 -1.543236e-01 -1.706451e-01 -9.751727e-02 2.498902e-01 < Total dipole moment: 27 -5.177858e-02 -1.442806e-01 -1.119602e-02 1.536986e-01 -1.316080e-01 -3.667249e-01 -2.845744e-02 3.906631e-01 < Total dipole moment: 28 3.554191e-02 6.734911e-02 2.438671e-02 7.996150e-02 9.033854e-02 1.711844e-01 6.198484e-02 2.032419e-01 < Total dipole moment: 29 3.954311e-02 5.495206e-02 5.294184e-03 6.790740e-02 1.005086e-01 1.396742e-01 1.345648e-02 1.726034e-01 < Total dipole moment: 30 8.232274e-03 1.898639e-02 -1.418871e-04 2.069477e-02 2.092436e-02 4.825860e-02 -3.606412e-04 5.260087e-02 < Total dipole moment: 31 -6.889869e-02 -3.270746e-02 -8.050875e-03 7.669175e-02 -1.751230e-01 -8.313410e-02 -2.046329e-02 1.949310e-01 < Total dipole moment: 32 -2.986524e-02 -5.417888e-03 -2.316403e-02 3.818191e-02 -7.590988e-02 -1.377090e-02 -5.887711e-02 9.704875e-02 < Total dipole moment: 33 -1.364822e-02 -2.119425e-02 -1.103533e-02 2.751815e-02 -3.469032e-02 -5.387042e-02 -2.804903e-02 6.994418e-02 < Total dipole moment: 34 -2.246994e-02 -1.298707e-02 -1.061755e-02 2.804094e-02 -5.711290e-02 -3.300985e-02 -2.698712e-02 7.127299e-02 < Total dipole moment: 35 -2.364910e-02 -1.590260e-02 -7.680116e-03 2.951537e-02 -6.011003e-02 -4.042039e-02 -1.952091e-02 7.502059e-02 < Total dipole moment: 36 -8.031881e-02 -6.304197e-02 -5.609515e-02 1.164992e-01 -2.041501e-01 -1.602367e-01 -1.425797e-01 2.961115e-01 < Total dipole moment: 37 -3.961389e-02 -5.085997e-02 -5.457038e-02 8.446256e-02 -1.006885e-01 -1.292732e-01 -1.387041e-01 2.146825e-01 < Total dipole moment: 38 -2.192342e-02 -1.940131e-01 5.645906e-04 1.952486e-01 -5.572379e-02 -4.931322e-01 1.435046e-03 4.962726e-01 < Total dipole moment: 39 1.352609e-01 1.276344e-01 2.849069e-02 1.881430e-01 3.437991e-01 3.244145e-01 7.241611e-02 4.782119e-01 < Total dipole moment: 40 6.047490e-02 -2.430545e-02 -6.964268e-03 6.554746e-02 1.537119e-01 -6.177830e-02 -1.770141e-02 1.666051e-01 < Total dipole moment: 41 -1.177017e-03 -3.513170e-02 -1.077315e-02 3.676523e-02 -2.991679e-03 -8.929589e-02 -2.738262e-02 9.344792e-02 < Total dipole moment: 42 -1.223831e-03 -2.698708e-02 -1.071676e-02 2.906285e-02 -3.110669e-03 -6.859432e-02 -2.723929e-02 7.387040e-02 < Total dipole moment: 43 -1.147715e-01 -8.526761e-02 -5.622412e-02 1.536367e-01 -2.917202e-01 -2.167287e-01 -1.429075e-01 3.905055e-01 < Total dipole moment: 44 -9.461157e-02 -7.675195e-02 -6.747197e-02 1.392648e-01 -2.404787e-01 -1.950840e-01 -1.714967e-01 3.539758e-01 < Total dipole moment: 45 -7.283238e-02 -2.170967e-01 -1.074771e-02 2.292402e-01 -1.851215e-01 -5.518050e-01 -2.731796e-02 5.826706e-01 < Total dipole moment: 46 8.216606e-02 9.917483e-02 1.690416e-02 1.298948e-01 2.088453e-01 2.520773e-01 4.296609e-02 3.301597e-01 < Total dipole moment: 47 -7.818807e-02 -6.822261e-02 -3.623975e-02 1.099137e-01 -1.987343e-01 -1.734046e-01 -9.211227e-02 2.793728e-01 < Total dipole moment: 48 7.903784e-03 -5.048460e-02 -1.869767e-02 5.441293e-02 2.008942e-02 -1.283191e-01 -4.752476e-02 1.383039e-01 < Total dipole moment: 49 -5.462987e-02 -5.060000e-02 -2.304673e-02 7.794828e-02 -1.388553e-01 -1.286124e-01 -5.857895e-02 1.981248e-01 > Total dipole moment: 0 -1.765969e-02 -3.273530e-02 -1.336806e-02 3.952429e-02 -4.488646e-02 -8.320486e-02 -3.397823e-02 1.004608e-01 > Total dipole moment: 1 -2.521862e-02 -8.207921e-02 -1.602958e-02 8.734943e-02 -6.409935e-02 -2.086246e-01 -4.074313e-02 2.220201e-01 > Total dipole moment: 2 -3.844424e-02 -3.838832e-02 -3.504996e-02 6.465387e-02 -9.771553e-02 -9.757340e-02 -8.908813e-02 1.643338e-01 > Total dipole moment: 3 -9.116030e-02 -5.132117e-02 -3.968386e-02 1.118878e-01 -2.317064e-01 -1.304454e-01 -1.008663e-01 2.843904e-01 > Total dipole moment: 4 1.043564e-01 8.530390e-02 2.300127e-02 1.367335e-01 2.652474e-01 2.168209e-01 5.846341e-02 3.475421e-01 > Total dipole moment: 5 6.123782e-02 4.038045e-02 8.878655e-03 7.388831e-02 1.556510e-01 1.026369e-01 2.256729e-02 1.878054e-01 > Total dipole moment: 6 1.573264e-02 2.972379e-02 5.512437e-03 3.407941e-02 3.998838e-02 7.555035e-02 1.401122e-02 8.662124e-02 > Total dipole moment: 7 -1.925232e-02 -1.129550e-01 -9.235542e-03 1.149556e-01 -4.893452e-02 -2.871030e-01 -2.347441e-02 2.921879e-01 > Total dipole moment: 8 -1.016615e-01 -6.555135e-02 -5.375881e-02 1.323709e-01 -2.583979e-01 -1.666150e-01 -1.366413e-01 3.364533e-01 > Total dipole moment: 9 1.856994e-02 -1.621917e-02 -4.493329e-03 2.506181e-02 4.720009e-02 -4.122503e-02 -1.142090e-02 6.370077e-02 > Total dipole moment: 10 -3.571491e-02 -3.183541e-02 -5.391890e-03 4.814686e-02 -9.077827e-02 -8.091755e-02 -1.370482e-02 1.223771e-01 > Total dipole moment: 11 -4.624614e-02 -1.016076e-01 -1.934455e-02 1.133006e-01 -1.175460e-01 -2.582608e-01 -4.916896e-02 2.879814e-01 > Total dipole moment: 12 -2.304193e-02 -8.384878e-02 -1.726938e-02 8.865540e-02 -5.856676e-02 -2.131224e-01 -4.389438e-02 2.253396e-01 > Total dipole moment: 13 1.783586e-02 -2.109017e-02 -2.167783e-03 2.770582e-02 4.533425e-02 -5.360587e-02 -5.509956e-03 7.042118e-02 > Total dipole moment: 14 4.504276e-02 1.928258e-02 8.092734e-03 4.966046e-02 1.144873e-01 4.901144e-02 2.056968e-02 1.262243e-01 > Total dipole moment: 15 4.699792e-02 8.211091e-03 6.902988e-03 4.820662e-02 1.194568e-01 2.087052e-02 1.754565e-02 1.225290e-01 > Total dipole moment: 16 -6.474427e-02 -5.469604e-02 -5.392195e-02 1.004542e-01 -1.645635e-01 -1.390235e-01 -1.370559e-01 2.553292e-01 > Total dipole moment: 17 -5.705961e-02 -1.857021e-01 -7.051087e-03 1.943986e-01 -1.450311e-01 -4.720079e-01 -1.792208e-02 4.941120e-01 > Total dipole moment: 18 9.638105e-02 1.125174e-01 2.056940e-02 1.495746e-01 2.449762e-01 2.859906e-01 5.228221e-02 3.801808e-01 > Total dipole moment: 19 3.097962e-02 -2.606524e-02 -1.090890e-02 4.193015e-02 7.874235e-02 -6.625124e-02 -2.772767e-02 1.065758e-01 > Total dipole moment: 20 -3.176428e-02 -2.753728e-02 -1.544212e-02 4.478538e-02 -8.073677e-02 -6.999279e-02 -3.924996e-02 1.138331e-01 > Total dipole moment: 21 -4.541777e-02 -5.116158e-02 -2.193747e-02 7.184382e-02 -1.154405e-01 -1.300398e-01 -5.575951e-02 1.826088e-01 > Total dipole moment: 22 -1.367098e-01 -6.856313e-02 -3.565099e-02 1.570397e-01 -3.474817e-01 -1.742701e-01 -9.061580e-02 3.991551e-01 > Total dipole moment: 23 -8.007656e-02 -3.565046e-02 -5.002656e-02 1.009251e-01 -2.035344e-01 -9.061444e-02 -1.271549e-01 2.565260e-01 > Total dipole moment: 24 -8.659178e-02 -5.959946e-02 -3.571110e-02 1.110203e-01 -2.200944e-01 -1.514867e-01 -9.076857e-02 2.821856e-01 > Total dipole moment: 25 -7.635897e-02 -1.369477e-01 -8.968888e-03 1.570535e-01 -1.940852e-01 -3.480863e-01 -2.279664e-02 3.991902e-01 > Total dipole moment: 26 -6.136802e-02 -6.739560e-02 -3.746877e-02 9.855004e-02 -1.559820e-01 -1.713026e-01 -9.523614e-02 2.504893e-01 > Total dipole moment: 27 -5.239030e-02 -1.453623e-01 -1.085629e-02 1.548961e-01 -1.331629e-01 -3.694742e-01 -2.759394e-02 3.937067e-01 > Total dipole moment: 28 3.561968e-02 6.786277e-02 2.385264e-02 8.026871e-02 9.053620e-02 1.724900e-01 6.062739e-02 2.040228e-01 > Total dipole moment: 29 3.955988e-02 5.523375e-02 4.974196e-03 6.812117e-02 1.005512e-01 1.403902e-01 1.264315e-02 1.731468e-01 > Total dipole moment: 30 8.482630e-03 1.936488e-02 -2.291565e-04 2.114252e-02 2.156070e-02 4.922062e-02 -5.824579e-04 5.373893e-02 > Total dipole moment: 31 -6.930535e-02 -3.299187e-02 -7.786009e-03 7.715126e-02 -1.761567e-01 -8.385699e-02 -1.979007e-02 1.960990e-01 > Total dipole moment: 32 -2.991302e-02 -5.507693e-03 -2.276636e-02 3.799251e-02 -7.603133e-02 -1.399916e-02 -5.786634e-02 9.656735e-02 > Total dipole moment: 33 -1.382551e-02 -2.125893e-02 -1.097495e-02 2.763217e-02 -3.514096e-02 -5.403483e-02 -2.789555e-02 7.023397e-02 > Total dipole moment: 34 -2.268065e-02 -1.298196e-02 -1.052870e-02 2.817440e-02 -5.764847e-02 -3.299687e-02 -2.676130e-02 7.161220e-02 > Total dipole moment: 35 -2.381427e-02 -1.590477e-02 -7.635304e-03 2.963746e-02 -6.052984e-02 -4.042590e-02 -1.940701e-02 7.533092e-02 > Total dipole moment: 36 -8.030485e-02 -6.321291e-02 -5.540787e-02 1.162530e-01 -2.041146e-01 -1.606712e-01 -1.408328e-01 2.954858e-01 > Total dipole moment: 37 -4.030819e-02 -5.108512e-02 -5.309639e-02 8.398611e-02 -1.024532e-01 -1.298454e-01 -1.349576e-01 2.134714e-01 > Total dipole moment: 38 -2.241748e-02 -1.952166e-01 9.050746e-04 1.965016e-01 -5.697955e-02 -4.961912e-01 2.300471e-03 4.994574e-01 > Total dipole moment: 39 1.356103e-01 1.283074e-01 2.781311e-02 1.887499e-01 3.446872e-01 3.261249e-01 7.069388e-02 4.797544e-01 > Total dipole moment: 40 6.061644e-02 -2.444681e-02 -6.988152e-03 6.573304e-02 1.540716e-01 -6.213761e-02 -1.776212e-02 1.670768e-01 > Total dipole moment: 41 -1.192159e-03 -3.542198e-02 -1.022534e-02 3.688760e-02 -3.030166e-03 -9.003370e-02 -2.599024e-02 9.375896e-02 > Total dipole moment: 42 -1.413506e-03 -2.705173e-02 -1.040375e-02 2.901779e-02 -3.592775e-03 -6.875865e-02 -2.644369e-02 7.375587e-02 > Total dipole moment: 43 -1.150317e-01 -8.550033e-02 -5.553447e-02 1.537097e-01 -2.923815e-01 -2.173202e-01 -1.411546e-01 3.906912e-01 > Total dipole moment: 44 -9.556957e-02 -7.698719e-02 -6.596225e-02 1.393255e-01 -2.429137e-01 -1.956820e-01 -1.676594e-01 3.541301e-01 > Total dipole moment: 45 -7.353032e-02 -2.182300e-01 -1.039692e-02 2.305193e-01 -1.868955e-01 -5.546855e-01 -2.642635e-02 5.859217e-01 > Total dipole moment: 46 8.224204e-02 9.977401e-02 1.624439e-02 1.303169e-01 2.090385e-01 2.536003e-01 4.128913e-02 3.312325e-01 > Total dipole moment: 47 -7.842631e-02 -6.847098e-02 -3.562224e-02 1.100359e-01 -1.993398e-01 -1.740359e-01 -9.054272e-02 2.796835e-01 > Total dipole moment: 48 7.814879e-03 -5.063320e-02 -1.871734e-02 5.454477e-02 1.986344e-02 -1.286968e-01 -4.757475e-02 1.386390e-01 > Total dipole moment: 49 -5.506825e-02 -5.065988e-02 -2.271432e-02 7.819768e-02 -1.399696e-01 -1.287646e-01 -5.773406e-02 1.987587e-01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167498e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894967e-03 -7.041377e-02 -2.479705e-03 7.051687e-02 7.358273e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994786e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590250e-02 4.253248e-01 < Electronic dipole moment: 5 8.883442e-02 5.146054e-02 2.331326e-02 1.052770e-01 2.257946e-01 1.307997e-01 5.925640e-02 2.675875e-01 < Electronic dipole moment: 6 4.340796e-02 4.077020e-02 1.985999e-02 6.277642e-02 1.103321e-01 1.036275e-01 5.047907e-02 1.595618e-01 < Electronic dipole moment: 7 8.892846e-03 -1.011127e-01 4.368227e-03 1.015969e-01 2.260336e-02 -2.570028e-01 1.110293e-02 2.582337e-01 < Electronic dipole moment: 8 -7.395927e-02 -5.419687e-02 -4.015422e-02 1.000981e-01 -1.879857e-01 -1.377547e-01 -1.020619e-01 2.544241e-01 < Electronic dipole moment: 9 4.634105e-02 -4.844121e-03 9.261106e-03 4.750502e-02 1.177872e-01 -1.231253e-02 2.353939e-02 1.207457e-01 < Electronic dipole moment: 10 -7.989124e-03 -2.037930e-02 8.436936e-03 2.345899e-02 -2.030633e-02 -5.179903e-02 2.144456e-02 5.962681e-02 < Electronic dipole moment: 11 -1.821238e-02 -8.985915e-02 -5.779997e-03 9.186820e-02 -4.629127e-02 -2.283992e-01 -1.469129e-02 2.335057e-01 < Electronic dipole moment: 12 5.098772e-03 -7.220789e-02 -3.782212e-03 7.248643e-02 1.295979e-02 -1.835342e-01 -9.613425e-03 1.842422e-01 < Electronic dipole moment: 13 4.556386e-02 -9.769204e-03 1.198198e-02 4.811518e-02 1.158118e-01 -2.483085e-02 3.045516e-02 1.222966e-01 < Electronic dipole moment: 14 7.262293e-02 3.035989e-02 2.247872e-02 8.186029e-02 1.845891e-01 7.716717e-02 5.713523e-02 2.080681e-01 < Electronic dipole moment: 15 7.463737e-02 1.937808e-02 2.122646e-02 7.998006e-02 1.897093e-01 4.925419e-02 5.395229e-02 2.032891e-01 < Electronic dipole moment: 16 -3.638230e-02 -4.329595e-02 -4.103804e-02 6.987369e-02 -9.247459e-02 -1.100474e-01 -1.043083e-01 1.776012e-01 < Electronic dipole moment: 17 -2.886013e-02 -1.733471e-01 6.837496e-03 1.758661e-01 -7.335514e-02 -4.406045e-01 1.737919e-02 4.470071e-01 < Electronic dipole moment: 18 1.237555e-01 1.230136e-01 3.544928e-02 1.780574e-01 3.145553e-01 3.126695e-01 9.010310e-02 4.525768e-01 < Electronic dipole moment: 19 5.852736e-02 -1.479551e-02 3.398240e-03 6.046410e-02 1.487618e-01 -3.760645e-02 8.637467e-03 1.536844e-01 < Electronic dipole moment: 20 -3.859944e-03 -1.631336e-02 -1.478436e-03 1.682887e-02 -9.811001e-03 -4.146444e-02 -3.757809e-03 4.277472e-02 < Electronic dipole moment: 21 -1.767129e-02 -3.971262e-02 -8.257778e-03 4.424429e-02 -4.491594e-02 -1.009394e-01 -2.098918e-02 1.124578e-01 < Electronic dipole moment: 22 -1.088292e-01 -5.712052e-02 -2.204602e-02 1.248703e-01 -2.766163e-01 -1.451859e-01 -5.603539e-02 3.173886e-01 < Electronic dipole moment: 23 -5.233549e-02 -2.427138e-02 -3.648469e-02 6.825860e-02 -1.330236e-01 -6.169170e-02 -9.273486e-02 1.734961e-01 < Electronic dipole moment: 24 -5.818996e-02 -4.812825e-02 -2.263016e-02 7.883225e-02 -1.479041e-01 -1.223298e-01 -5.752013e-02 2.003716e-01 < Electronic dipole moment: 25 -4.806710e-02 -1.248863e-01 4.634865e-03 1.338974e-01 -1.221744e-01 -3.174293e-01 1.178065e-02 3.403332e-01 < Electronic dipole moment: 26 -3.305881e-02 -5.587327e-02 -2.425368e-02 6.930331e-02 -8.402713e-02 -1.420157e-01 -6.164672e-02 1.761515e-01 < Electronic dipole moment: 27 -2.412184e-02 -1.330170e-01 2.916541e-03 1.352179e-01 -6.131162e-02 -3.380955e-01 7.413109e-03 3.436898e-01 < Electronic dipole moment: 28 6.319865e-02 7.861277e-02 3.849927e-02 1.079640e-01 1.606350e-01 1.998138e-01 9.785539e-02 2.744172e-01 < Electronic dipole moment: 29 6.719985e-02 6.621572e-02 1.940674e-02 9.631699e-02 1.708050e-01 1.683036e-01 4.932703e-02 2.448134e-01 < Electronic dipole moment: 30 3.588901e-02 3.025005e-02 1.397067e-02 4.897209e-02 9.122079e-02 7.688796e-02 3.550991e-02 1.244747e-01 < Electronic dipole moment: 31 -4.124195e-02 -2.144381e-02 6.061684e-03 4.687728e-02 -1.048266e-01 -5.450474e-02 1.540727e-02 1.191502e-01 < Electronic dipole moment: 32 -2.208500e-03 5.845767e-03 -9.051472e-03 1.099907e-02 -5.613447e-03 1.485846e-02 -2.300655e-02 2.795686e-02 < Electronic dipole moment: 33 1.400852e-02 -9.930594e-03 3.077225e-03 1.744490e-02 3.560611e-02 -2.524106e-02 7.821528e-03 4.434053e-02 < Electronic dipole moment: 34 5.186797e-03 -1.723417e-03 3.495011e-03 6.487537e-03 1.318353e-02 -4.380491e-03 8.883433e-03 1.648968e-02 < Electronic dipole moment: 35 4.007638e-03 -4.638947e-03 6.432442e-03 8.885792e-03 1.018640e-02 -1.179103e-02 1.634964e-02 2.258544e-02 < Electronic dipole moment: 36 -5.266207e-02 -5.177831e-02 -4.198260e-02 8.495190e-02 -1.338537e-01 -1.316074e-01 -1.067091e-01 2.159262e-01 < Electronic dipole moment: 37 -1.195715e-02 -3.959632e-02 -4.045782e-02 5.785912e-02 -3.039206e-02 -1.006438e-01 -1.028335e-01 1.470632e-01 < Electronic dipole moment: 38 5.733316e-03 -1.827494e-01 1.467715e-02 1.834275e-01 1.457264e-02 -4.645028e-01 3.730560e-02 4.662263e-01 < Electronic dipole moment: 39 1.629177e-01 1.388981e-01 4.260324e-02 2.182885e-01 4.140955e-01 3.530438e-01 1.082867e-01 5.548342e-01 < Electronic dipole moment: 40 8.813163e-02 -1.304179e-02 7.148291e-03 8.937769e-02 2.240083e-01 -3.314894e-02 1.816915e-02 2.271755e-01 < Electronic dipole moment: 41 2.647972e-02 -2.386804e-02 3.339407e-03 3.580518e-02 6.730475e-02 -6.066653e-02 8.487929e-03 9.100770e-02 < Electronic dipole moment: 42 2.643291e-02 -1.572342e-02 3.395801e-03 3.094279e-02 6.718576e-02 -3.996496e-02 8.631267e-03 7.864873e-02 < Electronic dipole moment: 43 -8.711481e-02 -7.400395e-02 -4.211156e-02 1.218153e-01 -2.214238e-01 -1.880993e-01 -1.070369e-01 3.096236e-01 < Electronic dipole moment: 44 -6.695483e-02 -6.548830e-02 -5.335941e-02 1.077910e-01 -1.701822e-01 -1.664547e-01 -1.356261e-01 2.739774e-01 < Electronic dipole moment: 45 -4.517564e-02 -2.058331e-01 3.364849e-03 2.107592e-01 -1.148250e-01 -5.231756e-01 8.552594e-03 5.356964e-01 < Electronic dipole moment: 46 1.098228e-01 1.104385e-01 3.101672e-02 1.588072e-01 2.791418e-01 2.807067e-01 7.883665e-02 4.036478e-01 < Electronic dipole moment: 47 -5.053134e-02 -5.695895e-02 -2.212719e-02 7.929282e-02 -1.284379e-01 -1.447752e-01 -5.624172e-02 2.015423e-01 < Electronic dipole moment: 48 3.556052e-02 -3.922094e-02 -4.585116e-03 5.313997e-02 9.038585e-02 -9.968971e-02 -1.165420e-02 1.350684e-01 < Electronic dipole moment: 49 -2.697313e-02 -3.933635e-02 -8.934171e-03 4.852543e-02 -6.855888e-02 -9.998304e-02 -2.270840e-02 1.233394e-01 > Electronic dipole moment: 0 1.003471e-02 -2.133219e-02 4.669265e-04 2.357914e-02 2.550569e-02 -5.422103e-02 1.186809e-03 5.993220e-02 > Electronic dipole moment: 1 2.475778e-03 -7.067609e-02 -2.194588e-03 7.075349e-02 6.292801e-03 -1.796408e-01 -5.578087e-03 1.798375e-01 > Electronic dipole moment: 2 -1.074984e-02 -2.698521e-02 -2.121497e-02 3.596993e-02 -2.732338e-02 -6.858957e-02 -5.392310e-02 9.142645e-02 > Electronic dipole moment: 3 -6.346590e-02 -3.991805e-02 -2.584887e-02 7.930659e-02 -1.613143e-01 -1.014616e-01 -6.570130e-02 2.015773e-01 > Electronic dipole moment: 4 1.320508e-01 9.670701e-02 3.683626e-02 1.677694e-01 3.356396e-01 2.458048e-01 9.362845e-02 4.264273e-01 > Electronic dipole moment: 5 8.893222e-02 5.178357e-02 2.271364e-02 1.053868e-01 2.260432e-01 1.316207e-01 5.773233e-02 2.678667e-01 > Electronic dipole moment: 6 4.342703e-02 4.112690e-02 1.934743e-02 6.286217e-02 1.103805e-01 1.045342e-01 4.917626e-02 1.597797e-01 > Electronic dipole moment: 7 8.442082e-03 -1.015519e-01 4.599446e-03 1.020059e-01 2.145764e-02 -2.581192e-01 1.169063e-02 2.592733e-01 > Electronic dipole moment: 8 -7.396712e-02 -5.414824e-02 -3.992383e-02 9.998539e-02 -1.880057e-01 -1.376311e-01 -1.014763e-01 2.541376e-01 > Electronic dipole moment: 9 4.626434e-02 -4.816055e-03 9.341660e-03 4.744312e-02 1.175922e-01 -1.224119e-02 2.374414e-02 1.205884e-01 > Electronic dipole moment: 10 -8.020514e-03 -2.043229e-02 8.443098e-03 2.351793e-02 -2.038612e-02 -5.193371e-02 2.146022e-02 5.977663e-02 > Electronic dipole moment: 11 -1.855175e-02 -9.020449e-02 -5.509566e-03 9.225710e-02 -4.715384e-02 -2.292770e-01 -1.400392e-02 2.344942e-01 > Electronic dipole moment: 12 4.652468e-03 -7.244567e-02 -3.434387e-03 7.267610e-02 1.182540e-02 -1.841386e-01 -8.729344e-03 1.847242e-01 > Electronic dipole moment: 13 4.553026e-02 -9.687052e-03 1.166721e-02 4.798924e-02 1.157264e-01 -2.462204e-02 2.965508e-02 1.219765e-01 > Electronic dipole moment: 14 7.273716e-02 3.068570e-02 2.192772e-02 8.193370e-02 1.848795e-01 7.799527e-02 5.573472e-02 2.082547e-01 > Electronic dipole moment: 15 7.469232e-02 1.961421e-02 2.073798e-02 7.996076e-02 1.898490e-01 4.985435e-02 5.271069e-02 2.032400e-01 > Electronic dipole moment: 16 -3.704987e-02 -4.329292e-02 -4.008696e-02 6.967018e-02 -9.417139e-02 -1.100397e-01 -1.018909e-01 1.770840e-01 > Electronic dipole moment: 17 -2.936521e-02 -1.742990e-01 6.783901e-03 1.768855e-01 -7.463894e-02 -4.430240e-01 1.724296e-02 4.495982e-01 > Electronic dipole moment: 18 1.240754e-01 1.239205e-01 3.440439e-02 1.787027e-01 3.153684e-01 3.149745e-01 8.744725e-02 4.542171e-01 > Electronic dipole moment: 19 5.867402e-02 -1.466212e-02 2.926086e-03 6.054899e-02 1.491345e-01 -3.726740e-02 7.437370e-03 1.539002e-01 > Electronic dipole moment: 20 -4.069884e-03 -1.613416e-02 -1.607131e-03 1.671700e-02 -1.034461e-02 -4.100896e-02 -4.084921e-03 4.249038e-02 > Electronic dipole moment: 21 -1.772337e-02 -3.975847e-02 -8.102486e-03 4.427758e-02 -4.504833e-02 -1.010560e-01 -2.059447e-02 1.125424e-01 > Electronic dipole moment: 22 -1.090154e-01 -5.716002e-02 -2.181600e-02 1.250102e-01 -2.770895e-01 -1.452863e-01 -5.545076e-02 3.177444e-01 > Electronic dipole moment: 23 -5.238216e-02 -2.424734e-02 -3.619157e-02 6.812969e-02 -1.331422e-01 -6.163061e-02 -9.198983e-02 1.731684e-01 > Electronic dipole moment: 24 -5.889738e-02 -4.819634e-02 -2.187611e-02 7.918556e-02 -1.497023e-01 -1.225029e-01 -5.560353e-02 2.012697e-01 > Electronic dipole moment: 25 -4.866457e-02 -1.255446e-01 4.866100e-03 1.347344e-01 -1.236930e-01 -3.191025e-01 1.236839e-02 3.424607e-01 > Electronic dipole moment: 26 -3.367362e-02 -5.599249e-02 -2.363379e-02 6.948113e-02 -8.558983e-02 -1.423187e-01 -6.007111e-02 1.766035e-01 > Electronic dipole moment: 27 -2.469590e-02 -1.339592e-01 2.978701e-03 1.362491e-01 -6.277073e-02 -3.404904e-01 7.571104e-03 3.463108e-01 > Electronic dipole moment: 28 6.331407e-02 7.926589e-02 3.768763e-02 1.082225e-01 1.609284e-01 2.014738e-01 9.579243e-02 2.750742e-01 > Electronic dipole moment: 29 6.725427e-02 6.663687e-02 1.880918e-02 9.652665e-02 1.709433e-01 1.693741e-01 4.780819e-02 2.453463e-01 > Electronic dipole moment: 30 3.617703e-02 3.076799e-02 1.360583e-02 4.940208e-02 9.195285e-02 7.820445e-02 3.458258e-02 1.255676e-01 > Electronic dipole moment: 31 -4.161095e-02 -2.158876e-02 6.048979e-03 4.726665e-02 -1.057645e-01 -5.487316e-02 1.537497e-02 1.201399e-01 > Electronic dipole moment: 32 -2.218620e-03 5.895421e-03 -8.931377e-03 1.092922e-02 -5.639172e-03 1.498467e-02 -2.270130e-02 2.777930e-02 > Electronic dipole moment: 33 1.386889e-02 -9.855819e-03 2.860037e-03 1.725291e-02 3.525120e-02 -2.505100e-02 7.269492e-03 4.385254e-02 > Electronic dipole moment: 34 5.013749e-03 -1.578849e-03 3.306287e-03 6.209829e-03 1.274368e-02 -4.013035e-03 8.403744e-03 1.578381e-02 > Electronic dipole moment: 35 3.880132e-03 -4.501656e-03 6.199684e-03 8.588155e-03 9.862315e-03 -1.144207e-02 1.575803e-02 2.182892e-02 > Electronic dipole moment: 36 -5.261045e-02 -5.180979e-02 -4.157288e-02 8.473735e-02 -1.337224e-01 -1.316874e-01 -1.056677e-01 2.153809e-01 > Electronic dipole moment: 37 -1.261379e-02 -3.968200e-02 -3.926140e-02 5.722960e-02 -3.206106e-02 -1.008616e-01 -9.979255e-02 1.454632e-01 > Electronic dipole moment: 38 5.276923e-03 -1.838135e-01 1.474006e-02 1.844790e-01 1.341260e-02 -4.672074e-01 3.746551e-02 4.688991e-01 > Electronic dipole moment: 39 1.633047e-01 1.397105e-01 4.164810e-02 2.189110e-01 4.150793e-01 3.551088e-01 1.058589e-01 5.564164e-01 > Electronic dipole moment: 40 8.831083e-02 -1.304370e-02 6.846836e-03 8.953112e-02 2.244638e-01 -3.315378e-02 1.740292e-02 2.275654e-01 > Electronic dipole moment: 41 2.650224e-02 -2.401886e-02 3.609644e-03 3.594863e-02 6.736199e-02 -6.104987e-02 9.174801e-03 9.137232e-02 > Electronic dipole moment: 42 2.628089e-02 -1.564862e-02 3.431242e-03 3.077885e-02 6.679938e-02 -3.977482e-02 8.721348e-03 7.823206e-02 > Electronic dipole moment: 43 -8.733730e-02 -7.409722e-02 -4.169948e-02 1.218895e-01 -2.219893e-01 -1.883364e-01 -1.059895e-01 3.098122e-01 > Electronic dipole moment: 44 -6.787517e-02 -6.558407e-02 -5.212726e-02 1.078219e-01 -1.725215e-01 -1.666981e-01 -1.324943e-01 2.740560e-01 > Electronic dipole moment: 45 -4.583592e-02 -2.068269e-01 3.438066e-03 2.118729e-01 -1.165033e-01 -5.257016e-01 8.738693e-03 5.385273e-01 > Electronic dipole moment: 46 1.099364e-01 1.111771e-01 3.007938e-02 1.592204e-01 2.794306e-01 2.825841e-01 7.645417e-02 4.046980e-01 > Electronic dipole moment: 47 -5.073191e-02 -5.706787e-02 -2.178725e-02 7.940499e-02 -1.289477e-01 -1.450521e-01 -5.537768e-02 2.018274e-01 > Electronic dipole moment: 48 3.550928e-02 -3.923009e-02 -4.882355e-03 5.313893e-02 9.025560e-02 -9.971296e-02 -1.240971e-02 1.350657e-01 > Electronic dipole moment: 49 -2.737386e-02 -3.925677e-02 -8.879335e-03 4.867509e-02 -6.957742e-02 -9.978077e-02 -2.256902e-02 1.237198e-01 < Transition dipole moment: 0 -> 1 -1.121970e-01 -1.558206e-01 -2.564231e-02 1.937156e-01 -2.851764e-01 -3.960564e-01 -6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 3.491910e-02 6.442664e-02 1.359904e+00 1.361877e+00 8.875552e-02 1.637562e-01 3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110863e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 -1.721278e-03 -9.014630e-02 -1.314297e-01 1.593834e-01 -4.375054e-03 -2.291291e-01 -3.340610e-01 4.051123e-01 < Transition dipole moment: 0 -> 5 -2.055527e-02 -1.358314e-02 -1.960316e-02 3.148500e-02 -5.224631e-02 -3.452490e-02 -4.982628e-02 8.002689e-02 < Transition dipole moment: 0 -> 6 -2.305585e-03 2.310067e-03 1.808456e-02 1.837671e-02 -5.860213e-03 5.871607e-03 4.596637e-02 4.670893e-02 < Transition dipole moment: 0 -> 7 -6.147443e-02 -5.559361e-03 1.585075e-01 1.701019e-01 -1.562524e-01 -1.413049e-02 4.028861e-01 4.323560e-01 < Transition dipole moment: 0 -> 8 -1.548396e+00 2.492120e-01 5.144380e-02 1.569166e+00 -3.935631e+00 6.334338e-01 1.307571e-01 3.988424e+00 < Transition dipole moment: 0 -> 9 5.794824e-02 2.816020e-02 6.840325e-01 6.870600e-01 1.472898e-01 7.157610e-02 1.738638e+00 1.746333e+00 < Transition dipole moment: 0 -> 10 -1.560040e-01 -6.352939e-01 2.334903e-02 6.545844e-01 -3.965226e-01 -1.614756e+00 5.934733e-02 1.663788e+00 < Transition dipole moment: 0 -> 11 4.355467e-02 1.168640e-01 -2.539717e-02 1.272762e-01 1.107049e-01 2.970387e-01 -6.455319e-02 3.235038e-01 < Transition dipole moment: 0 -> 12 -1.834042e-02 -1.984273e-02 -2.395968e-01 2.411156e-01 -4.661671e-02 -5.043520e-02 -6.089945e-01 6.128549e-01 < Transition dipole moment: 0 -> 13 1.238105e-03 3.459687e-03 -3.666017e-02 3.684386e-02 3.146949e-03 8.793648e-03 -9.318087e-02 9.364777e-02 < Transition dipole moment: 0 -> 14 -4.024185e-03 7.653248e-03 -4.163319e-03 9.596848e-03 -1.022846e-02 1.945262e-02 -1.058210e-02 2.439276e-02 < Transition dipole moment: 0 -> 15 -2.384230e-03 -1.762949e-03 2.170628e-03 3.674801e-03 -6.060109e-03 -4.480970e-03 5.517186e-03 9.340415e-03 < Transition dipole moment: 0 -> 16 7.418342e-03 -3.657106e-02 -6.124390e-01 6.135748e-01 1.885555e-02 -9.295438e-02 -1.556665e+00 1.559552e+00 < Transition dipole moment: 0 -> 17 -4.774490e-03 -6.667828e-01 4.853472e-02 6.685639e-01 -1.213555e-02 -1.694793e+00 1.233630e-01 1.699320e+00 < Transition dipole moment: 0 -> 18 4.170752e-03 6.200727e-02 1.738881e-02 6.453423e-02 1.060100e-02 1.576068e-01 4.419795e-02 1.640297e-01 < Transition dipole moment: 0 -> 19 -2.305769e-03 -2.433332e-02 -2.683933e-02 3.630119e-02 -5.860682e-03 -6.184913e-02 -6.821878e-02 9.226844e-02 < Transition dipole moment: 0 -> 20 -1.295665e-02 1.719985e-02 -1.332628e-02 2.532389e-02 -3.293254e-02 4.371767e-02 -3.387203e-02 6.436693e-02 < Transition dipole moment: 0 -> 21 4.027884e-01 6.159647e-02 1.869069e-02 4.078994e-01 1.023786e+00 1.565626e-01 4.750702e-02 1.036777e+00 < Transition dipole moment: 0 -> 22 -8.595610e-03 -2.069245e-03 -4.278321e-03 9.821930e-03 -2.184787e-02 -5.259497e-03 -1.087441e-02 2.496486e-02 < Transition dipole moment: 0 -> 23 1.363987e-02 -1.118099e-03 2.545666e-04 1.368799e-02 3.466910e-02 -2.841925e-03 6.470439e-04 3.479140e-02 < Transition dipole moment: 0 -> 24 -2.466772e-03 5.373870e-03 1.708608e-02 1.808031e-02 -6.269909e-03 1.365902e-02 4.342849e-02 4.595557e-02 < Transition dipole moment: 0 -> 25 -1.100990e-03 1.533013e-02 -3.838539e-02 4.134807e-02 -2.798437e-03 3.896532e-02 -9.756594e-02 1.050963e-01 < Transition dipole moment: 0 -> 26 -1.988173e-03 5.534196e-04 2.511382e-03 3.250560e-03 -5.053432e-03 1.406653e-03 6.383298e-03 8.262102e-03 < Transition dipole moment: 0 -> 27 3.282572e-03 4.607753e-02 -1.456174e-01 1.527689e-01 8.343468e-03 1.171174e-01 -3.701226e-01 3.883000e-01 < Transition dipole moment: 0 -> 28 -1.923176e-02 8.895843e-02 7.438219e-01 7.493694e-01 -4.888226e-02 2.261098e-01 1.890607e+00 1.904707e+00 < Transition dipole moment: 0 -> 29 -9.476871e-02 6.247313e-01 -8.072546e-02 6.370140e-01 -2.408781e-01 1.587909e+00 -2.051837e-01 1.619128e+00 < Transition dipole moment: 0 -> 30 1.236353e-01 3.131871e-01 1.512769e-02 3.370470e-01 3.142495e-01 7.960425e-01 3.845077e-02 8.566883e-01 < Transition dipole moment: 0 -> 31 4.260564e-02 1.232832e-01 6.365495e-02 1.451411e-01 1.082928e-01 3.133546e-01 1.617948e-01 3.689119e-01 < Transition dipole moment: 0 -> 32 1.071740e-02 -3.013672e-03 1.966960e-02 2.260172e-02 2.724091e-02 -7.659993e-03 4.999514e-02 5.744786e-02 < Transition dipole moment: 0 -> 33 -5.038649e-03 -4.491767e-02 1.041105e-01 1.134988e-01 -1.280697e-02 -1.141694e-01 2.646225e-01 2.884852e-01 < Transition dipole moment: 0 -> 34 3.299359e-02 3.172709e-01 -1.385058e-01 3.477546e-01 8.386136e-02 8.064224e-01 -3.520468e-01 8.839043e-01 < Transition dipole moment: 0 -> 35 -1.485611e-02 -1.466934e-01 -2.668632e-01 3.048863e-01 -3.776046e-02 -3.728576e-01 -6.782988e-01 7.749438e-01 < Transition dipole moment: 0 -> 36 3.944739e-02 4.831291e-04 1.028388e-03 3.946375e-02 1.002653e-01 1.227992e-03 2.613901e-03 1.003069e-01 < Transition dipole moment: 0 -> 37 2.750433e-02 4.396740e-04 5.779544e-03 2.810844e-02 6.990904e-02 1.117540e-03 1.469014e-02 7.144454e-02 < Transition dipole moment: 0 -> 38 5.671412e-02 1.273098e-03 6.595726e-04 5.673224e-02 1.441529e-01 3.235894e-03 1.676467e-03 1.441990e-01 < Transition dipole moment: 0 -> 39 1.083215e+00 -2.031301e-02 -2.603075e-03 1.083408e+00 2.753258e+00 -5.163053e-02 -6.616358e-03 2.753750e+00 < Transition dipole moment: 0 -> 40 2.786795e-02 3.662244e-04 7.785266e-03 2.893730e-02 7.083328e-02 9.308498e-04 1.978818e-02 7.355129e-02 < Transition dipole moment: 0 -> 41 1.252943e-03 4.687931e-03 2.592783e-03 5.501735e-03 3.184664e-03 1.191553e-02 6.590199e-03 1.398402e-02 < Transition dipole moment: 0 -> 42 8.011852e-02 -5.683568e-03 3.299042e-04 8.032054e-02 2.036410e-01 -1.444619e-02 8.385329e-04 2.041545e-01 < Transition dipole moment: 0 -> 43 1.040282e+00 -1.201153e-02 2.953191e-03 1.040355e+00 2.644133e+00 -3.053027e-02 7.506265e-03 2.644320e+00 < Transition dipole moment: 0 -> 44 -3.741234e-02 -1.810740e-02 -2.384890e-01 2.420838e-01 -9.509271e-02 -4.602443e-02 -6.061788e-01 6.153159e-01 < Transition dipole moment: 0 -> 45 -1.544117e-01 -2.241326e-01 1.371960e-02 2.725190e-01 -3.924755e-01 -5.696884e-01 3.487175e-02 6.926745e-01 < Transition dipole moment: 0 -> 46 3.798848e-02 4.156483e-03 4.157001e-03 3.844063e-02 9.655711e-02 1.056473e-02 1.056604e-02 9.770635e-02 < Transition dipole moment: 0 -> 47 -7.926581e-01 3.559826e-02 4.900281e-03 7.934722e-01 -2.014736e+00 9.048177e-02 1.245527e-02 2.016805e+00 < Transition dipole moment: 0 -> 48 2.486377e-03 -4.422378e-03 -6.939384e-03 8.596194e-03 6.319740e-03 -1.124057e-02 -1.763816e-02 2.184935e-02 < Transition dipole moment: 0 -> 49 -9.993881e-04 5.018606e-03 -3.462948e-03 6.178769e-03 -2.540192e-03 1.275603e-02 -8.801937e-03 1.570487e-02 > Transition dipole moment: 0 -> 1 -1.120854e-01 -1.558529e-01 -2.543408e-02 1.936496e-01 -2.848928e-01 -3.961387e-01 -6.464701e-02 4.922083e-01 > Transition dipole moment: 0 -> 2 3.467933e-02 6.311552e-02 1.359890e+00 1.361796e+00 8.814607e-02 1.604237e-01 3.456497e+00 3.461340e+00 > Transition dipole moment: 0 -> 3 1.618540e-01 1.345543e+00 -7.194525e-02 1.357151e+00 4.113920e-01 3.420030e+00 -1.828666e-01 3.449535e+00 > Transition dipole moment: 0 -> 4 -1.770548e-03 -8.943831e-02 -1.316881e-01 1.591983e-01 -4.500285e-03 -2.273295e-01 -3.347179e-01 4.046418e-01 > Transition dipole moment: 0 -> 5 -2.067188e-02 -1.299030e-02 -1.991951e-02 3.150970e-02 -5.254270e-02 -3.301806e-02 -5.063035e-02 8.008970e-02 > Transition dipole moment: 0 -> 6 -2.380426e-03 2.296581e-03 1.800650e-02 1.830778e-02 -6.050441e-03 5.837328e-03 4.576798e-02 4.653375e-02 > Transition dipole moment: 0 -> 7 -6.174305e-02 -5.486366e-03 1.587228e-01 1.703973e-01 -1.569352e-01 -1.394495e-02 4.034333e-01 4.331068e-01 > Transition dipole moment: 0 -> 8 -1.548399e+00 2.492946e-01 5.119008e-02 1.569174e+00 -3.935638e+00 6.336437e-01 1.301122e-01 3.988443e+00 > Transition dipole moment: 0 -> 9 5.753041e-02 2.753724e-02 6.840443e-01 6.870114e-01 1.462278e-01 6.999270e-02 1.738668e+00 1.746209e+00 > Transition dipole moment: 0 -> 10 -1.560469e-01 -6.353651e-01 2.263010e-02 6.546385e-01 -3.966318e-01 -1.614937e+00 5.751998e-02 1.663925e+00 > Transition dipole moment: 0 -> 11 4.350358e-02 1.166877e-01 -2.546403e-02 1.271101e-01 1.105751e-01 2.965905e-01 -6.472312e-02 3.230818e-01 > Transition dipole moment: 0 -> 12 -1.834242e-02 -1.970501e-02 -2.396120e-01 2.411196e-01 -4.662179e-02 -5.008514e-02 -6.090332e-01 6.128650e-01 > Transition dipole moment: 0 -> 13 1.221323e-03 3.574306e-03 -3.692372e-02 3.711642e-02 3.104295e-03 9.084982e-03 -9.385076e-02 9.434054e-02 > Transition dipole moment: 0 -> 14 -4.013298e-03 7.628910e-03 -4.134576e-03 9.560416e-03 -1.020079e-02 1.939076e-02 -1.050904e-02 2.430016e-02 > Transition dipole moment: 0 -> 15 -2.398081e-03 -1.755824e-03 2.165069e-03 3.677123e-03 -6.095316e-03 -4.462860e-03 5.503057e-03 9.346317e-03 > Transition dipole moment: 0 -> 16 7.453252e-03 -3.610077e-02 -6.124217e-01 6.135301e-01 1.894428e-02 -9.175901e-02 -1.556621e+00 1.559438e+00 > Transition dipole moment: 0 -> 17 -4.818032e-03 -6.667785e-01 4.800190e-02 6.685214e-01 -1.224622e-02 -1.694782e+00 1.220087e-01 1.699212e+00 > Transition dipole moment: 0 -> 18 4.245425e-03 6.235499e-02 1.713400e-02 6.480542e-02 1.079080e-02 1.584906e-01 4.355029e-02 1.647190e-01 > Transition dipole moment: 0 -> 19 -1.987486e-03 -2.383416e-02 -2.700368e-02 3.607237e-02 -5.051687e-03 -6.058040e-02 -6.863652e-02 9.168684e-02 > Transition dipole moment: 0 -> 20 -1.317738e-02 1.715509e-02 -1.321922e-02 2.535130e-02 -3.349357e-02 4.360391e-02 -3.359992e-02 6.443659e-02 > Transition dipole moment: 0 -> 21 4.027700e-01 6.159718e-02 1.869177e-02 4.078814e-01 1.023739e+00 1.565644e-01 4.750974e-02 1.036731e+00 > Transition dipole moment: 0 -> 22 -8.595148e-03 -2.022235e-03 -4.316832e-03 9.828582e-03 -2.184669e-02 -5.140010e-03 -1.097229e-02 2.498177e-02 > Transition dipole moment: 0 -> 23 1.363093e-02 -1.117383e-03 2.228152e-04 1.367847e-02 3.464638e-02 -2.840105e-03 5.663398e-04 3.476721e-02 > Transition dipole moment: 0 -> 24 -2.470088e-03 5.436951e-03 1.653944e-02 1.758450e-02 -6.278339e-03 1.381935e-02 4.203906e-02 4.469535e-02 > Transition dipole moment: 0 -> 25 -1.083251e-03 1.522720e-02 -3.821673e-02 4.115288e-02 -2.753350e-03 3.870369e-02 -9.713727e-02 1.046002e-01 > Transition dipole moment: 0 -> 26 -1.934670e-03 1.109815e-04 3.051529e-03 3.614844e-03 -4.917443e-03 2.820868e-04 7.756215e-03 9.188019e-03 > Transition dipole moment: 0 -> 27 3.214701e-03 4.684826e-02 -1.442521e-01 1.517029e-01 8.170956e-03 1.190764e-01 -3.666524e-01 3.855904e-01 > Transition dipole moment: 0 -> 28 -1.913529e-02 8.813406e-02 7.441485e-01 7.495938e-01 -4.863705e-02 2.240145e-01 1.891437e+00 1.905278e+00 > Transition dipole moment: 0 -> 29 -9.486820e-02 6.246693e-01 -7.986089e-02 6.368590e-01 -2.411310e-01 1.587751e+00 -2.029862e-01 1.618735e+00 > Transition dipole moment: 0 -> 30 1.237300e-01 3.138137e-01 1.557304e-02 3.376843e-01 3.144905e-01 7.976349e-01 3.958273e-02 8.583079e-01 > Transition dipole moment: 0 -> 31 4.215941e-02 1.223930e-01 6.377440e-02 1.443075e-01 1.071586e-01 3.110922e-01 1.620984e-01 3.667931e-01 > Transition dipole moment: 0 -> 32 1.074712e-02 -3.137481e-03 1.912319e-02 2.215944e-02 2.731645e-02 -7.974683e-03 4.860631e-02 5.632369e-02 > Transition dipole moment: 0 -> 33 -5.040251e-03 -4.496211e-02 1.041214e-01 1.135265e-01 -1.281104e-02 -1.142823e-01 2.646502e-01 2.885556e-01 > Transition dipole moment: 0 -> 34 3.303133e-02 3.172472e-01 -1.384932e-01 3.477315e-01 8.395729e-02 8.063620e-01 -3.520146e-01 8.838455e-01 > Transition dipole moment: 0 -> 35 -1.483128e-02 -1.465871e-01 -2.668833e-01 3.048515e-01 -3.769736e-02 -3.725874e-01 -6.783498e-01 7.748554e-01 > Transition dipole moment: 0 -> 36 3.958996e-02 4.896239e-04 1.014703e-03 3.960599e-02 1.006277e-01 1.244500e-03 2.579118e-03 1.006684e-01 > Transition dipole moment: 0 -> 37 2.702229e-02 4.349229e-04 5.796529e-03 2.764042e-02 6.868382e-02 1.105464e-03 1.473331e-02 7.025496e-02 > Transition dipole moment: 0 -> 38 5.711240e-02 1.276518e-03 6.523692e-04 5.713039e-02 1.451653e-01 3.244586e-03 1.658158e-03 1.452110e-01 > Transition dipole moment: 0 -> 39 1.083226e+00 -2.029850e-02 -2.615707e-03 1.083419e+00 2.753285e+00 -5.159365e-02 -6.648464e-03 2.753777e+00 > Transition dipole moment: 0 -> 40 2.778005e-02 3.682112e-04 7.802321e-03 2.885728e-02 7.060985e-02 9.358996e-04 1.983153e-02 7.334791e-02 > Transition dipole moment: 0 -> 41 9.048314e-04 4.704045e-03 2.582486e-03 5.442058e-03 2.299853e-03 1.195649e-02 6.564025e-03 1.383233e-02 > Transition dipole moment: 0 -> 42 8.013389e-02 -5.668036e-03 3.321407e-04 8.033478e-02 2.036801e-01 -1.440671e-02 8.442177e-04 2.041907e-01 > Transition dipole moment: 0 -> 43 1.040274e+00 -1.201143e-02 2.955852e-03 1.040348e+00 2.644113e+00 -3.053001e-02 7.513027e-03 2.644300e+00 > Transition dipole moment: 0 -> 44 -3.721526e-02 -1.793887e-02 -2.384814e-01 2.420334e-01 -9.459177e-02 -4.559606e-02 -6.061595e-01 6.151877e-01 > Transition dipole moment: 0 -> 45 -1.544887e-01 -2.241401e-01 1.352349e-02 2.725590e-01 -3.926711e-01 -5.697074e-01 3.437328e-02 6.927760e-01 > Transition dipole moment: 0 -> 46 3.807436e-02 4.225644e-03 4.032875e-03 3.851983e-02 9.677539e-02 1.074052e-02 1.025055e-02 9.790765e-02 > Transition dipole moment: 0 -> 47 -7.926740e-01 3.558726e-02 4.896877e-03 7.934876e-01 -2.014777e+00 9.045382e-02 1.244662e-02 2.016845e+00 > Transition dipole moment: 0 -> 48 3.303338e-03 -4.413373e-03 -6.948414e-03 8.869632e-03 8.396249e-03 -1.121768e-02 -1.766111e-02 2.254436e-02 > Transition dipole moment: 0 -> 49 -1.266745e-03 5.047023e-03 -3.442530e-03 6.239238e-03 -3.219745e-03 1.282826e-02 -8.750040e-03 1.585857e-02 < Core kinetic: 1.471669e-05 4.004646e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.611752e-05 4.385837e-04 > Core repulsion: 2.185481e+01 5.947045e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.493673e-07 -4.064525e-06 > Total: -1.185670e+01 -3.226399e+02 > Error: 3.787653e-02 1.030681e+00 < Atom coordinates: 0 C 4.237554e-05 3.777288e-02 -4.131367e-06 2.242417e-05 1.998855e-02 -2.186225e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 < Atom coordinates: 3 H -6.956646e-01 -9.835500e-01 -1.738469e+00 -3.681298e-01 -5.204723e-01 -9.199580e-01 < Atom coordinates: 4 H -6.992797e-01 -9.841492e-01 1.703747e+00 -3.700429e-01 -5.207893e-01 9.015842e-01 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 < Atom coordinates: 6 H 3.458307e+00 9.902083e-01 1.719655e+00 1.830057e+00 5.239956e-01 9.100023e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.472961e-07 1.860057e+00 -1.040148e+00 3.425343e-07 > Atom coordinates: 0 C 3.277561e-05 3.779189e-02 -3.984760e-05 1.734411e-05 1.999860e-02 -2.108644e-05 > Atom coordinates: 1 C 2.822841e+00 -2.833473e-02 3.780235e-03 1.493783e+00 -1.499409e-02 2.000414e-03 > Atom coordinates: 2 H -6.615421e-01 1.967470e+00 1.959746e-03 -3.500730e-01 1.041140e+00 1.037053e-03 > Atom coordinates: 3 H -6.956641e-01 -9.835634e-01 -1.738347e+00 -3.681296e-01 -5.204793e-01 -9.198934e-01 > Atom coordinates: 4 H -6.992807e-01 -9.842296e-01 1.703871e+00 -3.700434e-01 -5.208319e-01 9.016494e-01 > Atom coordinates: 5 H 3.499608e+00 9.825579e-01 -1.701905e+00 1.851913e+00 5.199473e-01 -9.006091e-01 > Atom coordinates: 6 H 3.458319e+00 9.902581e-01 1.719628e+00 1.830064e+00 5.240220e-01 9.099879e-01 > Atom coordinates: 7 H 3.515011e+00 -1.965602e+00 -4.814669e-05 1.860064e+00 -1.040152e+00 -2.547813e-05 < Center of Mass: 1.409688e+00 4.008515e-03 9.965588e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965639e-04 7.459748e-01 2.121214e-03 5.273589e-04 < Atom momenta: 0 C 3.589753e-03 -1.832411e-03 -3.499077e-04 2.991114e-01 -1.526833e-01 -2.915560e-02 < Atom momenta: 1 C -3.912468e-03 1.063483e-03 9.408082e-06 -3.260013e-01 8.861329e-02 7.839161e-04 < Atom momenta: 2 H -9.413172e-04 1.014592e-03 -1.938895e-05 -7.843402e-02 8.453959e-02 -1.615559e-03 < Atom momenta: 3 H -4.008978e-04 3.725998e-04 5.634314e-04 -3.340428e-02 3.104639e-02 4.694718e-02 < Atom momenta: 4 H -5.761113e-04 1.432223e-04 -2.122872e-04 -4.800371e-02 1.193381e-02 -1.768855e-02 < Atom momenta: 5 H 7.032836e-04 -5.692957e-05 -2.662583e-05 5.860018e-02 -4.743582e-03 -2.218562e-03 < Atom momenta: 6 H 7.696206e-04 -5.856906e-05 3.076775e-05 6.412762e-02 -4.880190e-03 2.563683e-03 < Atom momenta: 7 H 7.681376e-04 -6.459874e-04 4.602420e-06 6.400406e-02 -5.382605e-02 3.834906e-04 > Atom momenta: 0 C 2.877441e-03 -9.554586e-04 -2.037764e-03 2.397590e-01 -7.961233e-02 -1.697940e-01 > Atom momenta: 1 C -3.133289e-03 1.020756e-03 -4.281002e-05 -2.610772e-01 8.505311e-02 -3.567089e-03 > Atom momenta: 2 H -9.491411e-04 7.225418e-04 2.591971e-04 -7.908594e-02 6.020485e-02 2.159726e-02 > Atom momenta: 3 H -3.768948e-04 3.552750e-04 1.078076e-03 -3.140426e-02 2.960282e-02 8.982930e-02 > Atom momenta: 4 H -4.863638e-04 -1.219225e-04 1.941640e-04 -4.052563e-02 -1.015903e-02 1.617846e-02 > Atom momenta: 5 H 3.348495e-04 -5.275470e-04 8.691478e-04 2.790090e-02 -4.395716e-02 7.242060e-02 > Atom momenta: 6 H 8.650298e-04 2.265331e-04 -7.001549e-05 7.207747e-02 1.887558e-02 -5.833949e-03 > Atom momenta: 7 H 8.683678e-04 -7.201774e-04 -2.499961e-04 7.235561e-02 -6.000783e-02 -2.083060e-02 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -1.267336e+00 -3.448624e+01 > Energy of MO: 1 occ -8.274482e-01 -2.251619e+01 > Energy of MO: 2 occ -5.676659e-01 -1.544710e+01 > Energy of MO: 3 occ -5.623166e-01 -1.530153e+01 > Energy of MO: 4 occ -4.990516e-01 -1.357999e+01 > Energy of MO: 5 occ -4.427915e-01 -1.204907e+01 > Energy of MO: 6 occ -4.364658e-01 -1.187693e+01 > Energy of MO: 7 unocc 1.458223e-01 3.968058e+00 > Energy of MO: 8 unocc 1.466724e-01 3.991191e+00 > Energy of MO: 9 unocc 1.509327e-01 4.107121e+00 > Energy of MO: 10 unocc 1.540705e-01 4.192506e+00 > Energy of MO: 11 unocc 1.736537e-01 4.725396e+00 > Energy of MO: 12 unocc 1.783206e-01 4.852388e+00 > Energy of MO: 13 unocc 1.840117e-01 5.007254e+00 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.185472e+01 5.947019e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 > Total Dipole moment(SCF): -1.766055e-02 -3.272186e-02 -1.323904e-02 3.947008e-02 -4.488864e-02 -8.317069e-02 -3.365028e-02 1.003230e-01 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 1.001454e-02 -2.132269e-02 4.628166e-04 2.356188e-02 2.545444e-02 -5.419687e-02 1.176363e-03 5.988834e-02 < Core Dipole moment: -2.763328e-02 -1.120777e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848731e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -2.767509e-02 -1.139917e-02 -1.370185e-02 3.291797e-02 -7.034308e-02 -2.897381e-02 -3.482664e-02 8.366915e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173983e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159482e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160526e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677236e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.743587e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.751218e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744225e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257855e-02 < Excitation energies: 1 2.692363e-01 7.326352e+00 -6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 7.674555e-01 (6 -> 10) < Excitation energies: 5 2.951222e-01 8.030748e+00 5.757479e-01 (6 -> 12) < Excitation energies: 6 3.012160e-01 8.196570e+00 5.903424e-01 (5 -> 13) < Excitation energies: 7 3.232008e-01 8.794812e+00 7.115937e-01 (6 -> 9) < Excitation energies: 8 3.247836e-01 8.837883e+00 8.520134e-01 (4 -> 7) < Excitation energies: 9 3.350561e-01 9.117414e+00 8.499645e-01 (6 -> 11) < Excitation energies: 10 3.402868e-01 9.259750e+00 8.917771e-01 (5 -> 11) < Excitation energies: 11 3.425729e-01 9.321959e+00 5.919940e-01 (5 -> 9) < Excitation energies: 12 3.464378e-01 9.427128e+00 5.811243e-01 (5 -> 8) < Excitation energies: 13 3.490639e-01 9.498588e+00 6.902253e-01 (5 -> 12) < Excitation energies: 14 3.606710e-01 9.814435e+00 5.940586e-01 (6 -> 12) < Excitation energies: 15 3.618183e-01 9.845656e+00 6.404252e-01 (6 -> 13) < Excitation energies: 16 3.880149e-01 1.055851e+01 8.842108e-01 (4 -> 8) < Excitation energies: 17 3.940834e-01 1.072364e+01 9.005243e-01 (4 -> 9) < Excitation energies: 18 4.002411e-01 1.089120e+01 8.973934e-01 (4 -> 10) < Excitation energies: 19 4.018798e-01 1.093579e+01 9.721980e-01 (4 -> 12) < Excitation energies: 20 4.052764e-01 1.102822e+01 9.667132e-01 (4 -> 13) < Excitation energies: 21 4.123310e-01 1.122019e+01 8.585567e-01 (4 -> 11) < Excitation energies: 22 4.336875e-01 1.180133e+01 -7.770447e-01 (3 -> 7) < Excitation energies: 23 4.391814e-01 1.195083e+01 7.684206e-01 (2 -> 7) < Excitation energies: 24 4.635199e-01 1.261312e+01 8.277394e-01 (3 -> 8) < Excitation energies: 25 4.691079e-01 1.276518e+01 7.576230e-01 (3 -> 9) < Excitation energies: 26 4.719578e-01 1.284273e+01 7.533227e-01 (2 -> 8) < Excitation energies: 27 4.755445e-01 1.294033e+01 8.444891e-01 (2 -> 9) < Excitation energies: 28 4.765302e-01 1.296715e+01 8.285771e-01 (3 -> 10) < Excitation energies: 29 4.811506e-01 1.309288e+01 6.634447e-01 (2 -> 10) < Excitation energies: 30 4.873545e-01 1.326170e+01 5.367709e-01 (3 -> 12) < Excitation energies: 31 4.887707e-01 1.330023e+01 7.918156e-01 (3 -> 11) < Excitation energies: 32 4.931790e-01 1.342019e+01 8.266190e-01 (2 -> 11) < Excitation energies: 33 4.949608e-01 1.346868e+01 -7.418885e-01 (2 -> 12) < Excitation energies: 34 5.032630e-01 1.369459e+01 7.217656e-01 (2 -> 13) < Excitation energies: 35 5.036181e-01 1.370426e+01 6.331526e-01 (3 -> 13) < Excitation energies: 36 7.092407e-01 1.929958e+01 9.185145e-01 (1 -> 7) < Excitation energies: 37 7.140293e-01 1.942988e+01 9.316589e-01 (1 -> 8) < Excitation energies: 38 7.171405e-01 1.951454e+01 9.470365e-01 (1 -> 9) < Excitation energies: 39 7.269464e-01 1.978138e+01 9.553927e-01 (1 -> 10) < Excitation energies: 40 7.439461e-01 2.024397e+01 9.832983e-01 (1 -> 12) < Excitation energies: 41 7.468275e-01 2.032237e+01 9.737689e-01 (1 -> 11) < Excitation energies: 42 7.477666e-01 2.034793e+01 9.749943e-01 (1 -> 13) < Excitation energies: 43 1.107604e+00 3.013968e+01 -7.766833e-01 (0 -> 7) < Excitation energies: 44 1.148980e+00 3.126559e+01 9.365592e-01 (0 -> 8) < Excitation energies: 45 1.152957e+00 3.137380e+01 9.475566e-01 (0 -> 9) < Excitation energies: 46 1.162326e+00 3.162876e+01 9.566013e-01 (0 -> 10) < Excitation energies: 47 1.171323e+00 3.187358e+01 8.385203e-01 (0 -> 11) < Excitation energies: 48 1.176310e+00 3.200927e+01 9.933830e-01 (0 -> 12) < Excitation energies: 49 1.181387e+00 3.214743e+01 9.928439e-01 (0 -> 13) > Excitation energies: 1 2.692415e-01 7.326492e+00 -6.099876e-01 (6 -> 8) > Excitation energies: 2 2.853545e-01 7.764953e+00 8.576466e-01 (6 -> 7) > Excitation energies: 3 2.895650e-01 7.879527e+00 -7.918558e-01 (5 -> 7) > Excitation energies: 4 2.934374e-01 7.984903e+00 7.674178e-01 (6 -> 10) > Excitation energies: 5 2.951211e-01 8.030718e+00 5.765232e-01 (6 -> 12) > Excitation energies: 6 3.012232e-01 8.196766e+00 5.902236e-01 (5 -> 13) > Excitation energies: 7 3.232092e-01 8.795040e+00 7.111351e-01 (6 -> 9) > Excitation energies: 8 3.247810e-01 8.837811e+00 8.524457e-01 (4 -> 7) > Excitation energies: 9 3.350574e-01 9.117449e+00 8.499373e-01 (6 -> 11) > Excitation energies: 10 3.402920e-01 9.259892e+00 8.916979e-01 (5 -> 11) > Excitation energies: 11 3.425840e-01 9.322261e+00 5.922301e-01 (5 -> 9) > Excitation energies: 12 3.464464e-01 9.427361e+00 5.817525e-01 (5 -> 8) > Excitation energies: 13 3.490729e-01 9.498834e+00 6.900101e-01 (5 -> 12) > Excitation energies: 14 3.606801e-01 9.814684e+00 5.939049e-01 (6 -> 12) > Excitation energies: 15 3.618260e-01 9.845865e+00 6.401540e-01 (6 -> 13) > Excitation energies: 16 3.880153e-01 1.055852e+01 8.846651e-01 (4 -> 8) > Excitation energies: 17 3.940873e-01 1.072375e+01 9.002423e-01 (4 -> 9) > Excitation energies: 18 4.002442e-01 1.089129e+01 8.969856e-01 (4 -> 10) > Excitation energies: 19 4.018793e-01 1.093578e+01 9.720794e-01 (4 -> 12) > Excitation energies: 20 4.052767e-01 1.102823e+01 9.666457e-01 (4 -> 13) > Excitation energies: 21 4.123318e-01 1.122021e+01 8.585337e-01 (4 -> 11) > Excitation energies: 22 4.336846e-01 1.180125e+01 -7.775160e-01 (3 -> 7) > Excitation energies: 23 4.391866e-01 1.195097e+01 7.688997e-01 (2 -> 7) > Excitation energies: 24 4.635260e-01 1.261329e+01 8.281768e-01 (3 -> 8) > Excitation energies: 25 4.691166e-01 1.276541e+01 7.576209e-01 (3 -> 9) > Excitation energies: 26 4.719675e-01 1.284299e+01 7.542324e-01 (2 -> 8) > Excitation energies: 27 4.755596e-01 1.294074e+01 8.446719e-01 (2 -> 9) > Excitation energies: 28 4.765353e-01 1.296729e+01 8.284705e-01 (3 -> 10) > Excitation energies: 29 4.811576e-01 1.309307e+01 6.628553e-01 (2 -> 10) > Excitation energies: 30 4.873685e-01 1.326208e+01 5.375630e-01 (3 -> 12) > Excitation energies: 31 4.887672e-01 1.330014e+01 7.932329e-01 (3 -> 11) > Excitation energies: 32 4.931892e-01 1.342047e+01 8.265788e-01 (2 -> 11) > Excitation energies: 33 4.949685e-01 1.346889e+01 -7.416129e-01 (2 -> 12) > Excitation energies: 34 5.032734e-01 1.369488e+01 7.224842e-01 (2 -> 13) > Excitation energies: 35 5.036238e-01 1.370441e+01 6.333844e-01 (3 -> 13) > Excitation energies: 36 7.092545e-01 1.929995e+01 9.191117e-01 (1 -> 7) > Excitation energies: 37 7.140464e-01 1.943035e+01 9.322758e-01 (1 -> 8) > Excitation energies: 38 7.171598e-01 1.951507e+01 9.465739e-01 (1 -> 9) > Excitation energies: 39 7.269634e-01 1.978184e+01 9.549595e-01 (1 -> 10) > Excitation energies: 40 7.439602e-01 2.024435e+01 9.831969e-01 (1 -> 12) > Excitation energies: 41 7.468412e-01 2.032275e+01 9.740027e-01 (1 -> 11) > Excitation energies: 42 7.477832e-01 2.034838e+01 9.753153e-01 (1 -> 13) > Excitation energies: 43 1.107616e+00 3.014000e+01 -7.771915e-01 (0 -> 7) > Excitation energies: 44 1.148997e+00 3.126605e+01 9.370823e-01 (0 -> 8) > Excitation energies: 45 1.152976e+00 3.137431e+01 9.470095e-01 (0 -> 9) > Excitation energies: 46 1.162343e+00 3.162922e+01 9.560910e-01 (0 -> 10) > Excitation energies: 47 1.171339e+00 3.187400e+01 8.385813e-01 (0 -> 11) > Excitation energies: 48 1.176324e+00 3.200965e+01 9.933719e-01 (0 -> 12) > Excitation energies: 49 1.181404e+00 3.214790e+01 9.928443e-01 (0 -> 13) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356581e-02 3.933243e-02 -4.427421e-02 -8.273742e-02 -3.448087e-02 9.997308e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675185e-02 -6.282545e-02 -2.070867e-01 -4.229516e-02 2.205013e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511586e-02 6.446277e-02 -9.712109e-02 -9.719623e-02 -8.925564e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993972e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445574e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010550e-02 3.455635e-01 < Total dipole moment: 5 6.102867e-02 4.000065e-02 9.197718e-03 7.354692e-02 1.551194e-01 1.016715e-01 2.337827e-02 1.869377e-01 < Total dipole moment: 6 1.571573e-02 2.934323e-02 5.757746e-03 3.378107e-02 3.994542e-02 7.458306e-02 1.463473e-02 8.586294e-02 < Total dipole moment: 7 -1.875296e-02 -1.120722e-01 -9.850718e-03 1.140565e-01 -4.766528e-02 -2.848591e-01 -2.503803e-02 2.899027e-01 < Total dipole moment: 8 -1.012347e-01 -6.524536e-02 -5.403057e-02 1.320027e-01 -2.573129e-01 -1.658372e-01 -1.373320e-01 3.355175e-01 < Total dipole moment: 9 1.864834e-02 -1.606294e-02 -4.830031e-03 2.508202e-02 4.739937e-02 -4.082793e-02 -1.227672e-02 6.375216e-02 < Total dipole moment: 10 -3.562586e-02 -3.156517e-02 -5.662650e-03 4.793357e-02 -9.055193e-02 -8.023067e-02 -1.439302e-02 1.218350e-01 < Total dipole moment: 11 -4.570456e-02 -1.008399e-01 -1.988877e-02 1.124862e-01 -1.161694e-01 -2.563094e-01 -5.055221e-02 2.859115e-01 < Total dipole moment: 12 -2.255399e-02 -8.321955e-02 -1.796308e-02 8.807297e-02 -5.732653e-02 -2.115230e-01 -4.565759e-02 2.238592e-01 < Total dipole moment: 13 1.792349e-02 -2.099120e-02 -2.137756e-03 2.768486e-02 4.555696e-02 -5.335432e-02 -5.433635e-03 7.036792e-02 < Total dipole moment: 14 4.486722e-02 1.895196e-02 8.351257e-03 4.941647e-02 1.140411e-01 4.817108e-02 2.122678e-02 1.256042e-01 < Total dipole moment: 15 4.694213e-02 8.064601e-03 7.109114e-03 4.815746e-02 1.193150e-01 2.049818e-02 1.806957e-02 1.224041e-01 < Total dipole moment: 16 -6.392741e-02 -5.445954e-02 -5.513472e-02 1.004609e-01 -1.624873e-01 -1.384224e-01 -1.401385e-01 2.553462e-01 < Total dipole moment: 17 -5.633131e-02 -1.840006e-01 -7.368041e-03 1.925713e-01 -1.431799e-01 -4.676830e-01 -1.872770e-02 4.894676e-01 < Total dipole moment: 18 9.581400e-02 1.111774e-01 2.134921e-02 1.483123e-01 2.435349e-01 2.825848e-01 5.426428e-02 3.769722e-01 < Total dipole moment: 19 3.082437e-02 -2.605592e-02 -1.072436e-02 4.176200e-02 7.834775e-02 -6.622756e-02 -2.725860e-02 1.061484e-01 < Total dipole moment: 20 -3.138408e-02 -2.757736e-02 -1.556162e-02 4.458291e-02 -7.977040e-02 -7.009468e-02 -3.955370e-02 1.133185e-01 < Total dipole moment: 21 -4.524322e-02 -5.086276e-02 -2.230777e-02 7.163523e-02 -1.149968e-01 -1.292803e-01 -5.670072e-02 1.820786e-01 < Total dipole moment: 22 -1.360801e-01 -6.815185e-02 -3.596039e-02 1.563829e-01 -3.458812e-01 -1.732248e-01 -9.140222e-02 3.974858e-01 < Total dipole moment: 23 -7.969887e-02 -3.534429e-02 -5.039008e-02 1.006990e-01 -2.025744e-01 -8.983625e-02 -1.280788e-01 2.559514e-01 < Total dipole moment: 24 -8.568420e-02 -5.929069e-02 -3.673607e-02 1.104840e-01 -2.177876e-01 -1.507019e-01 -9.337378e-02 2.808223e-01 < Total dipole moment: 25 -7.558790e-02 -1.357884e-01 -9.575485e-03 1.557040e-01 -1.921253e-01 -3.451399e-01 -2.433846e-02 3.957601e-01 < Total dipole moment: 26 -6.063157e-02 -6.701705e-02 -3.836795e-02 9.818132e-02 -1.541101e-01 -1.703404e-01 -9.752161e-02 2.495521e-01 < Total dipole moment: 27 -5.175358e-02 -1.440946e-01 -1.132111e-02 1.535248e-01 -1.315445e-01 -3.662520e-01 -2.877540e-02 3.902211e-01 < Total dipole moment: 28 3.557718e-02 6.740157e-02 2.445454e-02 8.004206e-02 9.042820e-02 1.713177e-01 6.215725e-02 2.034467e-01 < Total dipole moment: 29 3.944348e-02 5.470815e-02 5.318554e-03 6.765395e-02 1.002553e-01 1.390543e-01 1.351842e-02 1.719592e-01 < Total dipole moment: 30 8.298342e-03 1.890060e-02 -1.190399e-04 2.064241e-02 2.109229e-02 4.804053e-02 -3.025694e-04 5.246779e-02 < Total dipole moment: 31 -6.892535e-02 -3.273265e-02 -8.000874e-03 7.672121e-02 -1.751908e-01 -8.319812e-02 -2.033620e-02 1.950059e-01 < Total dipole moment: 32 -2.980876e-02 -5.373153e-03 -2.307332e-02 3.807639e-02 -7.576634e-02 -1.365720e-02 -5.864654e-02 9.678055e-02 < Total dipole moment: 33 -1.361596e-02 -2.116465e-02 -1.102214e-02 2.747406e-02 -3.460832e-02 -5.379518e-02 -2.801548e-02 6.983212e-02 < Total dipole moment: 34 -2.236496e-02 -1.297154e-02 -1.059882e-02 2.794257e-02 -5.684608e-02 -3.297038e-02 -2.693951e-02 7.102295e-02 < Total dipole moment: 35 -2.355693e-02 -1.589389e-02 -7.656715e-03 2.943076e-02 -5.987575e-02 -4.039824e-02 -1.946143e-02 7.480555e-02 < Total dipole moment: 36 -7.991322e-02 -6.279192e-02 -5.581098e-02 1.159475e-01 -2.031192e-01 -1.596012e-01 -1.418574e-01 2.947091e-01 < Total dipole moment: 37 -3.953015e-02 -5.073950e-02 -5.454238e-02 8.433268e-02 -1.004756e-01 -1.289670e-01 -1.386329e-01 2.143523e-01 < Total dipole moment: 38 -2.181591e-02 -1.933613e-01 4.452605e-04 1.945886e-01 -5.545052e-02 -4.914756e-01 1.131739e-03 4.945951e-01 < Total dipole moment: 39 1.349199e-01 1.270812e-01 2.851214e-02 1.875259e-01 3.429322e-01 3.230083e-01 7.247064e-02 4.766433e-01 < Total dipole moment: 40 6.040845e-02 -2.423414e-02 -6.956356e-03 6.545888e-02 1.535430e-01 -6.159706e-02 -1.768130e-02 1.663799e-01 < Total dipole moment: 41 -1.180504e-03 -3.499378e-02 -1.071976e-02 3.661792e-02 -3.000542e-03 -8.894534e-02 -2.724693e-02 9.307348e-02 < Total dipole moment: 42 -1.128452e-03 -2.694468e-02 -1.067901e-02 2.900570e-02 -2.868239e-03 -6.848656e-02 -2.714335e-02 7.372515e-02 < Total dipole moment: 43 -1.143925e-01 -8.499481e-02 -5.600176e-02 1.531208e-01 -2.907569e-01 -2.160353e-01 -1.423423e-01 3.891942e-01 < Total dipole moment: 44 -9.443409e-02 -7.661789e-02 -6.743385e-02 1.390519e-01 -2.400276e-01 -1.947433e-01 -1.713998e-01 3.534347e-01 < Total dipole moment: 45 -7.266608e-02 -2.165176e-01 -1.085566e-02 2.286440e-01 -1.846988e-01 -5.503330e-01 -2.759234e-02 5.811553e-01 < Total dipole moment: 46 8.193956e-02 9.869816e-02 1.693709e-02 1.293920e-01 2.082696e-01 2.508658e-01 4.304981e-02 3.288817e-01 < Total dipole moment: 47 -7.799364e-02 -6.804787e-02 -3.611107e-02 1.096245e-01 -1.982401e-01 -1.729605e-01 -9.178520e-02 2.786377e-01 < Total dipole moment: 48 7.925223e-03 -5.039652e-02 -1.868041e-02 5.432841e-02 2.014391e-02 -1.280952e-01 -4.748086e-02 1.380891e-01 < Total dipole moment: 49 -5.444130e-02 -5.054358e-02 -2.299649e-02 7.776469e-02 -1.383760e-01 -1.284690e-01 -5.845126e-02 1.976582e-01 > Total dipole moment: 0 -1.766055e-02 -3.272186e-02 -1.323904e-02 3.947008e-02 -4.488864e-02 -8.317069e-02 -3.365028e-02 1.003230e-01 > Total dipole moment: 1 -2.534945e-02 -8.204914e-02 -1.581836e-02 8.732054e-02 -6.443189e-02 -2.085482e-01 -4.020628e-02 2.219467e-01 > Total dipole moment: 2 -3.806086e-02 -3.831345e-02 -3.470454e-02 6.419466e-02 -9.674107e-02 -9.738310e-02 -8.821015e-02 1.631666e-01 > Total dipole moment: 3 -9.087935e-02 -5.113046e-02 -3.935861e-02 1.114562e-01 -2.309923e-01 -1.299607e-01 -1.000396e-01 2.832934e-01 > Total dipole moment: 4 1.042720e-01 8.516807e-02 2.276294e-02 1.365445e-01 2.650331e-01 2.164757e-01 5.785764e-02 3.470616e-01 > Total dipole moment: 5 6.111534e-02 4.025952e-02 8.746622e-03 7.370494e-02 1.553397e-01 1.023295e-01 2.223170e-02 1.873393e-01 > Total dipole moment: 6 1.568495e-02 2.965539e-02 5.423695e-03 3.398347e-02 3.986717e-02 7.537650e-02 1.378566e-02 8.637738e-02 > Total dipole moment: 7 -1.943332e-02 -1.128963e-01 -9.099932e-03 1.149175e-01 -4.939459e-02 -2.869538e-01 -2.312973e-02 2.920913e-01 > Total dipole moment: 8 -1.012711e-01 -6.536887e-02 -5.333959e-02 1.318106e-01 -2.574056e-01 -1.661511e-01 -1.355757e-01 3.350293e-01 > Total dipole moment: 9 1.849474e-02 -1.622634e-02 -4.310337e-03 2.497856e-02 4.700894e-02 -4.124324e-02 -1.095578e-02 6.348917e-02 > Total dipole moment: 10 -3.572407e-02 -3.183870e-02 -5.253722e-03 4.814056e-02 -9.080155e-02 -8.092592e-02 -1.335363e-02 1.223611e-01 > Total dipole moment: 11 -4.622947e-02 -1.015382e-01 -1.909204e-02 1.131887e-01 -1.175036e-01 -2.580844e-01 -4.852714e-02 2.876969e-01 > Total dipole moment: 12 -2.321989e-02 -8.375279e-02 -1.705327e-02 8.856922e-02 -5.901909e-02 -2.128784e-01 -4.334509e-02 2.251205e-01 > Total dipole moment: 13 1.781651e-02 -2.107664e-02 -2.182171e-03 2.768419e-02 4.528506e-02 -5.357147e-02 -5.546525e-03 7.036621e-02 > Total dipole moment: 14 4.496251e-02 1.921011e-02 7.967526e-03 4.953925e-02 1.142833e-01 4.882724e-02 2.025143e-02 1.259162e-01 > Total dipole moment: 15 4.695762e-02 8.197526e-03 6.815324e-03 4.815253e-02 1.193544e-01 2.083604e-02 1.732283e-02 1.223915e-01 > Total dipole moment: 16 -6.488179e-02 -5.465313e-02 -5.337008e-02 1.002246e-01 -1.649131e-01 -1.389144e-01 -1.356532e-01 2.547456e-01 > Total dipole moment: 17 -5.709081e-02 -1.855484e-01 -7.027499e-03 1.942601e-01 -1.451104e-01 -4.716172e-01 -1.786212e-02 4.937599e-01 > Total dipole moment: 18 9.619873e-02 1.122511e-01 2.024953e-02 1.492131e-01 2.445128e-01 2.853140e-01 5.146918e-02 3.792620e-01 > Total dipole moment: 19 3.098241e-02 -2.605837e-02 -1.099665e-02 4.195086e-02 7.874946e-02 -6.623379e-02 -2.795070e-02 1.066285e-01 > Total dipole moment: 20 -3.173274e-02 -2.751988e-02 -1.534909e-02 4.472030e-02 -8.065660e-02 -6.994858e-02 -3.901351e-02 1.136677e-01 > Total dipole moment: 21 -4.535751e-02 -5.112820e-02 -2.169361e-02 7.170781e-02 -1.152873e-01 -1.299550e-01 -5.513967e-02 1.822631e-01 > Total dipole moment: 22 -1.363578e-01 -6.839607e-02 -3.526325e-02 1.565726e-01 -3.465870e-01 -1.738455e-01 -8.963026e-02 3.979678e-01 > Total dipole moment: 23 -7.978394e-02 -3.550699e-02 -4.960503e-02 1.004335e-01 -2.027906e-01 -9.024979e-02 -1.260834e-01 2.552765e-01 > Total dipole moment: 24 -8.669058e-02 -5.958480e-02 -3.525007e-02 1.109422e-01 -2.203455e-01 -1.514495e-01 -8.959675e-02 2.819870e-01 > Total dipole moment: 25 -7.646163e-02 -1.369187e-01 -8.833744e-03 1.570705e-01 -1.943461e-01 -3.480126e-01 -2.245314e-02 3.992334e-01 > Total dipole moment: 26 -6.151753e-02 -6.739915e-02 -3.706905e-02 9.849450e-02 -1.563620e-01 -1.713116e-01 -9.422015e-02 2.503481e-01 > Total dipole moment: 27 -5.260371e-02 -1.456440e-01 -1.081545e-02 1.552298e-01 -1.337053e-01 -3.701901e-01 -2.749013e-02 3.945548e-01 > Total dipole moment: 28 3.569852e-02 6.814282e-02 2.368988e-02 8.049248e-02 9.073661e-02 1.732018e-01 6.021368e-02 2.045915e-01 > Total dipole moment: 29 3.948153e-02 5.511075e-02 4.863323e-03 6.796792e-02 1.003521e-01 1.400776e-01 1.236134e-02 1.727572e-01 > Total dipole moment: 30 8.656982e-03 1.942700e-02 -2.476511e-04 2.127000e-02 2.200386e-02 4.937851e-02 -6.294664e-04 5.406296e-02 > Total dipole moment: 31 -6.947687e-02 -3.313336e-02 -7.625634e-03 7.734989e-02 -1.765926e-01 -8.421663e-02 -1.938243e-02 1.966039e-01 > Total dipole moment: 32 -2.985594e-02 -5.505421e-03 -2.251458e-02 3.779674e-02 -7.588625e-02 -1.399339e-02 -5.722637e-02 9.606974e-02 > Total dipole moment: 33 -1.385447e-02 -2.126001e-02 -1.093347e-02 2.763106e-02 -3.521457e-02 -5.403757e-02 -2.779011e-02 7.023115e-02 > Total dipole moment: 34 -2.265752e-02 -1.296996e-02 -1.046734e-02 2.812736e-02 -5.758969e-02 -3.296635e-02 -2.660533e-02 7.149263e-02 > Total dipole moment: 35 -2.377123e-02 -1.589589e-02 -7.594663e-03 2.958766e-02 -6.042045e-02 -4.040332e-02 -1.930371e-02 7.520434e-02 > Total dipole moment: 36 -7.987515e-02 -6.303029e-02 -5.486718e-02 1.155996e-01 -2.030224e-01 -1.602071e-01 -1.394585e-01 2.938249e-01 > Total dipole moment: 37 -4.047730e-02 -5.106100e-02 -5.242370e-02 8.362943e-02 -1.028831e-01 -1.297841e-01 -1.332478e-01 2.125649e-01 > Total dipole moment: 38 -2.251975e-02 -1.950712e-01 9.581356e-04 1.963691e-01 -5.723951e-02 -4.958216e-01 2.435338e-03 4.991206e-01 > Total dipole moment: 39 1.353928e-01 1.280305e-01 2.754430e-02 1.883659e-01 3.441343e-01 3.254213e-01 7.001065e-02 4.787786e-01 > Total dipole moment: 40 6.059562e-02 -2.444156e-02 -6.984994e-03 6.571156e-02 1.540187e-01 -6.212425e-02 -1.775409e-02 1.670222e-01 > Total dipole moment: 41 -1.204954e-03 -3.540940e-02 -9.935401e-03 3.679660e-02 -3.062688e-03 -9.000173e-02 -2.525328e-02 9.352764e-02 > Total dipole moment: 42 -1.407354e-03 -2.703692e-02 -1.022906e-02 2.894148e-02 -3.577137e-03 -6.872101e-02 -2.599967e-02 7.356192e-02 > Total dipole moment: 43 -1.147188e-01 -8.532073e-02 -5.504335e-02 1.531985e-01 -2.915861e-01 -2.168637e-01 -1.399063e-01 3.893920e-01 > Total dipole moment: 44 -9.572816e-02 -7.695513e-02 -6.526369e-02 1.390875e-01 -2.433168e-01 -1.956005e-01 -1.658838e-01 3.535251e-01 > Total dipole moment: 45 -7.363211e-02 -2.181347e-01 -1.032703e-02 2.304584e-01 -1.871542e-01 -5.544431e-01 -2.624870e-02 5.857669e-01 > Total dipole moment: 46 8.205435e-02 9.954508e-02 1.599589e-02 1.299923e-01 2.085614e-01 2.530184e-01 4.065751e-02 3.304076e-01 > Total dipole moment: 47 -7.829916e-02 -6.840261e-02 -3.523815e-02 1.097789e-01 -1.990166e-01 -1.738621e-01 -8.956646e-02 2.790301e-01 > Total dipole moment: 48 7.813951e-03 -5.061502e-02 -1.870256e-02 5.452269e-02 1.986109e-02 -1.286506e-01 -4.753718e-02 1.385829e-01 > Total dipole moment: 49 -5.504499e-02 -5.063036e-02 -2.251867e-02 7.810553e-02 -1.399104e-01 -1.286896e-01 -5.723676e-02 1.985245e-01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219918e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915848e-03 -7.026638e-02 -2.552386e-03 7.037315e-02 7.411347e-03 -1.785994e-01 -6.487518e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688429e-02 -6.870892e-02 -5.344800e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308996e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570903e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773512e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591314e-02 4.243436e-01 < Electronic dipole moment: 5 8.866195e-02 5.120842e-02 2.328552e-02 1.050022e-01 2.253562e-01 1.301588e-01 5.918591e-02 2.668890e-01 < Electronic dipole moment: 6 4.334901e-02 4.055099e-02 1.984555e-02 6.258886e-02 1.101822e-01 1.030704e-01 5.044237e-02 1.590851e-01 < Electronic dipole moment: 7 8.880315e-03 -1.008644e-01 4.237089e-03 1.013432e-01 2.257151e-02 -2.563718e-01 1.076961e-02 2.575888e-01 < Electronic dipole moment: 8 -7.360138e-02 -5.403760e-02 -3.994277e-02 9.966268e-02 -1.870761e-01 -1.373499e-01 -1.015244e-01 2.533173e-01 < Electronic dipole moment: 9 4.628162e-02 -4.855174e-03 9.257775e-03 4.744752e-02 1.176362e-01 -1.234062e-02 2.353092e-02 1.205996e-01 < Electronic dipole moment: 10 -7.992585e-03 -2.035740e-02 8.425157e-03 2.343690e-02 -2.031513e-02 -5.174337e-02 2.141462e-02 5.957068e-02 < Electronic dipole moment: 11 -1.807129e-02 -8.963211e-02 -5.800960e-03 9.161952e-02 -4.593264e-02 -2.278221e-01 -1.474457e-02 2.328736e-01 < Electronic dipole moment: 12 5.079290e-03 -7.201178e-02 -3.875269e-03 7.229463e-02 1.291027e-02 -1.830357e-01 -9.849954e-03 1.837547e-01 < Electronic dipole moment: 13 4.555676e-02 -9.783432e-03 1.195005e-02 4.810341e-02 1.157938e-01 -2.486701e-02 3.037400e-02 1.222667e-01 < Electronic dipole moment: 14 7.250050e-02 3.015972e-02 2.243906e-02 8.166666e-02 1.842779e-01 7.665838e-02 5.703442e-02 2.075760e-01 < Electronic dipole moment: 15 7.457541e-02 1.927237e-02 2.119692e-02 7.988883e-02 1.895518e-01 4.898548e-02 5.387721e-02 2.030572e-01 < Electronic dipole moment: 16 -3.629414e-02 -4.325177e-02 -4.104692e-02 6.980566e-02 -9.225051e-02 -1.099351e-01 -1.043309e-01 1.774283e-01 < Electronic dipole moment: 17 -2.869804e-02 -1.727928e-01 6.719765e-03 1.752886e-01 -7.294315e-02 -4.391957e-01 1.707994e-02 4.455393e-01 < Electronic dipole moment: 18 1.234473e-01 1.223852e-01 3.543701e-02 1.774067e-01 3.137717e-01 3.110721e-01 9.007192e-02 4.509230e-01 < Electronic dipole moment: 19 5.845765e-02 -1.484816e-02 3.363451e-03 6.040759e-02 1.485845e-01 -3.774026e-02 8.549041e-03 1.535408e-01 < Electronic dipole moment: 20 -3.750808e-03 -1.636960e-02 -1.473813e-03 1.685836e-02 -9.533606e-03 -4.160737e-02 -3.746059e-03 4.284969e-02 < Electronic dipole moment: 21 -1.760994e-02 -3.965499e-02 -8.219967e-03 4.416103e-02 -4.476002e-02 -1.007930e-01 -2.089308e-02 1.122462e-01 < Electronic dipole moment: 22 -1.084468e-01 -5.694409e-02 -2.187259e-02 1.244257e-01 -2.756444e-01 -1.447375e-01 -5.559458e-02 3.162586e-01 < Electronic dipole moment: 23 -5.206560e-02 -2.413653e-02 -3.630227e-02 6.790621e-02 -1.323376e-01 -6.134895e-02 -9.227119e-02 1.726004e-01 < Electronic dipole moment: 24 -5.805093e-02 -4.808292e-02 -2.264826e-02 7.870719e-02 -1.475508e-01 -1.222146e-01 -5.756614e-02 2.000538e-01 < Electronic dipole moment: 25 -4.795462e-02 -1.245807e-01 4.512322e-03 1.335678e-01 -1.218885e-01 -3.166525e-01 1.146918e-02 3.394955e-01 < Electronic dipole moment: 26 -3.299829e-02 -5.580929e-02 -2.428014e-02 6.923214e-02 -8.387331e-02 -1.418531e-01 -6.171397e-02 1.759706e-01 < Electronic dipole moment: 27 -2.412030e-02 -1.328868e-01 2.766696e-03 1.350865e-01 -6.130770e-02 -3.377647e-01 7.032240e-03 3.433556e-01 < Electronic dipole moment: 28 6.321046e-02 7.860933e-02 3.854235e-02 1.079838e-01 1.606650e-01 1.998050e-01 9.796489e-02 2.744675e-01 < Electronic dipole moment: 29 6.707675e-02 6.591592e-02 1.940636e-02 9.602503e-02 1.704921e-01 1.675416e-01 4.932606e-02 2.440713e-01 < Electronic dipole moment: 30 3.593162e-02 3.010836e-02 1.396877e-02 4.891545e-02 9.132908e-02 7.652784e-02 3.550507e-02 1.243307e-01 < Electronic dipole moment: 31 -4.129207e-02 -2.152488e-02 6.086933e-03 4.696176e-02 -1.049540e-01 -5.471081e-02 1.547144e-02 1.193649e-01 < Electronic dipole moment: 32 -2.175489e-03 5.834613e-03 -8.985514e-03 1.093229e-02 -5.529541e-03 1.483011e-02 -2.283890e-02 2.778711e-02 < Electronic dipole moment: 33 1.401732e-02 -9.956882e-03 3.065669e-03 1.746491e-02 3.562848e-02 -2.530788e-02 7.792155e-03 4.439138e-02 < Electronic dipole moment: 34 5.268314e-03 -1.763776e-03 3.488991e-03 6.560418e-03 1.339072e-02 -4.483073e-03 8.868131e-03 1.667492e-02 < Electronic dipole moment: 35 4.076350e-03 -4.686121e-03 6.431092e-03 8.940654e-03 1.036105e-02 -1.191093e-02 1.634621e-02 2.272488e-02 < Electronic dipole moment: 36 -5.227995e-02 -5.158415e-02 -4.172317e-02 8.446858e-02 -1.328824e-01 -1.311139e-01 -1.060498e-01 2.146978e-01 < Electronic dipole moment: 37 -1.189687e-02 -3.953174e-02 -4.045457e-02 5.780023e-02 -3.023884e-02 -1.004797e-01 -1.028253e-01 1.469136e-01 < Electronic dipole moment: 38 5.817370e-03 -1.821536e-01 1.453307e-02 1.828250e-01 1.478628e-02 -4.629883e-01 3.693938e-02 4.646949e-01 < Electronic dipole moment: 39 1.625531e-01 1.382890e-01 4.259995e-02 2.176284e-01 4.131690e-01 3.514956e-01 1.082783e-01 5.531563e-01 < Electronic dipole moment: 40 8.804172e-02 -1.302638e-02 7.131450e-03 8.928544e-02 2.237798e-01 -3.310976e-02 1.812634e-02 2.269410e-01 < Electronic dipole moment: 41 2.645277e-02 -2.378602e-02 3.368043e-03 3.573328e-02 6.723625e-02 -6.045804e-02 8.560713e-03 9.082496e-02 < Electronic dipole moment: 42 2.650482e-02 -1.573691e-02 3.408795e-03 3.101251e-02 6.736856e-02 -3.999925e-02 8.664294e-03 7.882597e-02 < Electronic dipole moment: 43 -8.675925e-02 -7.378705e-02 -4.191395e-02 1.213609e-01 -2.205201e-01 -1.875480e-01 -1.065347e-01 3.084688e-01 < Electronic dipole moment: 44 -6.680081e-02 -6.541013e-02 -5.334605e-02 1.076412e-01 -1.697908e-01 -1.662560e-01 -1.355922e-01 2.735968e-01 < Electronic dipole moment: 45 -4.503280e-02 -2.053099e-01 3.232147e-03 2.102155e-01 -1.144620e-01 -5.218457e-01 8.215300e-03 5.343145e-01 < Electronic dipole moment: 46 1.095728e-01 1.099059e-01 3.102490e-02 1.582658e-01 2.785064e-01 2.793531e-01 7.885745e-02 4.022716e-01 < Electronic dipole moment: 47 -5.036036e-02 -5.684011e-02 -2.202326e-02 7.906951e-02 -1.280033e-01 -1.444732e-01 -5.597756e-02 2.009747e-01 < Electronic dipole moment: 48 3.555850e-02 -3.918875e-02 -4.592599e-03 5.311551e-02 9.038071e-02 -9.960790e-02 -1.167322e-02 1.350062e-01 < Electronic dipole moment: 49 -2.680802e-02 -3.933582e-02 -8.908685e-03 4.842872e-02 -6.813920e-02 -9.998170e-02 -2.264362e-02 1.230936e-01 > Electronic dipole moment: 0 1.001454e-02 -2.132269e-02 4.628166e-04 2.356188e-02 2.545444e-02 -5.419687e-02 1.176363e-03 5.988834e-02 > Electronic dipole moment: 1 2.325641e-03 -7.064997e-02 -2.116510e-03 7.071992e-02 5.911192e-03 -1.795744e-01 -5.379633e-03 1.797521e-01 > Electronic dipole moment: 2 -1.038577e-02 -2.691428e-02 -2.100269e-02 3.568410e-02 -2.639799e-02 -6.840929e-02 -5.338351e-02 9.069997e-02 > Electronic dipole moment: 3 -6.320425e-02 -3.973129e-02 -2.565676e-02 7.894062e-02 -1.606492e-01 -1.009869e-01 -6.521298e-02 2.006471e-01 > Electronic dipole moment: 4 1.319471e-01 9.656724e-02 3.646480e-02 1.675260e-01 3.353761e-01 2.454495e-01 9.268429e-02 4.258086e-01 > Electronic dipole moment: 5 8.879044e-02 5.165869e-02 2.244848e-02 1.051489e-01 2.256828e-01 1.313033e-01 5.705834e-02 2.672620e-01 > Electronic dipole moment: 6 4.336004e-02 4.105456e-02 1.912555e-02 6.270053e-02 1.102103e-01 1.043503e-01 4.861230e-02 1.593689e-01 > Electronic dipole moment: 7 8.241769e-03 -1.014971e-01 4.601921e-03 1.019351e-01 2.094849e-02 -2.579800e-01 1.169692e-02 2.590933e-01 > Electronic dipole moment: 8 -7.359603e-02 -5.396969e-02 -3.963774e-02 9.950002e-02 -1.870625e-01 -1.371773e-01 -1.007491e-01 2.529039e-01 > Electronic dipole moment: 9 4.616983e-02 -4.827162e-03 9.391516e-03 4.736196e-02 1.173520e-01 -1.226943e-02 2.387086e-02 1.203821e-01 > Electronic dipole moment: 10 -8.048978e-03 -2.043953e-02 8.448131e-03 2.353575e-02 -2.045847e-02 -5.195211e-02 2.147301e-02 5.982191e-02 > Electronic dipole moment: 11 -1.855437e-02 -9.013900e-02 -5.390190e-03 9.218654e-02 -4.716052e-02 -2.291105e-01 -1.370050e-02 2.343149e-01 > Electronic dipole moment: 12 4.455199e-03 -7.235361e-02 -3.351415e-03 7.256808e-02 1.132399e-02 -1.839046e-01 -8.518450e-03 1.844497e-01 > Electronic dipole moment: 13 4.549160e-02 -9.677462e-03 1.151968e-02 4.791495e-02 1.156281e-01 -2.459766e-02 2.928012e-02 1.217877e-01 > Electronic dipole moment: 14 7.263761e-02 3.060929e-02 2.166938e-02 8.174786e-02 1.846264e-01 7.780106e-02 5.507808e-02 2.077824e-01 > Electronic dipole moment: 15 7.463271e-02 1.959670e-02 2.051718e-02 7.984376e-02 1.896975e-01 4.980985e-02 5.214947e-02 2.029426e-01 > Electronic dipole moment: 16 -3.720670e-02 -4.325395e-02 -3.966822e-02 6.948964e-02 -9.457001e-02 -1.099406e-01 -1.008266e-01 1.766251e-01 > Electronic dipole moment: 17 -2.941572e-02 -1.741493e-01 6.674354e-03 1.767422e-01 -7.476731e-02 -4.426434e-01 1.696452e-02 4.492339e-01 > Electronic dipole moment: 18 1.238738e-01 1.236503e-01 3.395138e-02 1.782886e-01 3.148559e-01 3.142878e-01 8.629582e-02 4.531645e-01 > Electronic dipole moment: 19 5.865751e-02 -1.465920e-02 2.705205e-03 6.052201e-02 1.490925e-01 -3.725997e-02 6.875948e-03 1.538316e-01 > Electronic dipole moment: 20 -4.057648e-03 -1.612071e-02 -1.647240e-03 1.670495e-02 -1.031352e-02 -4.097477e-02 -4.186867e-03 4.245974e-02 > Electronic dipole moment: 21 -1.768242e-02 -3.972903e-02 -7.991757e-03 4.421461e-02 -4.494423e-02 -1.009811e-01 -2.031302e-02 1.123824e-01 > Electronic dipole moment: 22 -1.086827e-01 -5.699690e-02 -2.156140e-02 1.246012e-01 -2.762439e-01 -1.448717e-01 -5.480362e-02 3.167048e-01 > Electronic dipole moment: 23 -5.210885e-02 -2.410782e-02 -3.590318e-02 6.771674e-02 -1.324475e-01 -6.127598e-02 -9.125679e-02 1.721188e-01 > Electronic dipole moment: 24 -5.901549e-02 -4.818563e-02 -2.154821e-02 7.917707e-02 -1.500024e-01 -1.224757e-01 -5.477011e-02 2.012481e-01 > Electronic dipole moment: 25 -4.878654e-02 -1.255195e-01 4.868108e-03 1.347552e-01 -1.240030e-01 -3.190388e-01 1.237350e-02 3.425136e-01 > Electronic dipole moment: 26 -3.384244e-02 -5.599998e-02 -2.336720e-02 6.947902e-02 -8.601891e-02 -1.423378e-01 -5.939350e-02 1.765981e-01 > Electronic dipole moment: 27 -2.492862e-02 -1.342448e-01 2.886407e-03 1.365702e-01 -6.336225e-02 -3.412163e-01 7.336515e-03 3.471270e-01 > Electronic dipole moment: 28 6.337361e-02 7.954199e-02 3.739173e-02 1.083572e-01 1.610797e-01 2.021756e-01 9.504033e-02 2.754166e-01 > Electronic dipole moment: 29 6.715662e-02 6.650992e-02 1.856518e-02 9.632366e-02 1.706951e-01 1.690514e-01 4.718798e-02 2.448304e-01 > Electronic dipole moment: 30 3.633207e-02 3.082617e-02 1.345420e-02 4.951048e-02 9.234694e-02 7.835232e-02 3.419718e-02 1.258431e-01 > Electronic dipole moment: 31 -4.180178e-02 -2.173419e-02 6.076219e-03 4.750457e-02 -1.062495e-01 -5.524281e-02 1.544421e-02 1.207446e-01 > Electronic dipole moment: 32 -2.180850e-03 5.893752e-03 -8.812727e-03 1.082389e-02 -5.543168e-03 1.498043e-02 -2.239972e-02 2.751159e-02 > Electronic dipole moment: 33 1.382062e-02 -9.860838e-03 2.768385e-03 1.720202e-02 3.512852e-02 -2.506375e-02 7.036535e-03 4.372319e-02 > Electronic dipole moment: 34 5.017571e-03 -1.570785e-03 3.234512e-03 6.172961e-03 1.275340e-02 -3.992537e-03 8.221312e-03 1.569011e-02 > Electronic dipole moment: 35 3.903863e-03 -4.496714e-03 6.107189e-03 8.529851e-03 9.922632e-03 -1.142951e-02 1.552293e-02 2.168072e-02 > Electronic dipole moment: 36 -5.220006e-02 -5.163112e-02 -4.116532e-02 8.417365e-02 -1.326793e-01 -1.312332e-01 -1.046318e-01 2.139481e-01 > Electronic dipole moment: 37 -1.280221e-02 -3.966183e-02 -3.872185e-02 5.688883e-02 -3.253998e-02 -1.008103e-01 -9.842114e-02 1.445970e-01 > Electronic dipole moment: 38 5.155341e-03 -1.836720e-01 1.465999e-02 1.843282e-01 1.310357e-02 -4.668478e-01 3.726198e-02 4.685157e-01 > Electronic dipole moment: 39 1.630679e-01 1.394297e-01 4.124615e-02 2.184789e-01 4.144774e-01 3.543951e-01 1.048373e-01 5.553182e-01 > Electronic dipole moment: 40 8.827072e-02 -1.304238e-02 6.716859e-03 8.948150e-02 2.243618e-01 -3.315044e-02 1.707256e-02 2.274393e-01 > Electronic dipole moment: 41 2.647014e-02 -2.401022e-02 3.766452e-03 3.593529e-02 6.728040e-02 -6.102791e-02 9.573368e-03 9.133842e-02 > Electronic dipole moment: 42 2.626774e-02 -1.563775e-02 3.472797e-03 3.076676e-02 6.676595e-02 -3.974719e-02 8.826971e-03 7.820132e-02 > Electronic dipole moment: 43 -8.704369e-02 -7.392156e-02 -4.134149e-02 1.214501e-01 -2.212430e-01 -1.878899e-01 -1.050796e-01 3.086953e-01 > Electronic dipole moment: 44 -6.805307e-02 -6.555595e-02 -5.156184e-02 1.076449e-01 -1.729737e-01 -1.666266e-01 -1.310571e-01 2.736061e-01 > Electronic dipole moment: 45 -4.595701e-02 -2.067355e-01 3.374820e-03 2.118089e-01 -1.168111e-01 -5.254693e-01 8.577940e-03 5.383646e-01 > Electronic dipole moment: 46 1.097294e-01 1.109443e-01 2.969775e-02 1.588431e-01 2.789045e-01 2.819922e-01 7.548415e-02 4.037390e-01 > Electronic dipole moment: 47 -5.062407e-02 -5.700343e-02 -2.153630e-02 7.922121e-02 -1.286736e-01 -1.448883e-01 -5.473982e-02 2.013603e-01 > Electronic dipole moment: 48 3.548904e-02 -3.921584e-02 -5.000711e-03 5.312590e-02 9.020417e-02 -9.967675e-02 -1.271054e-02 1.350326e-01 > Electronic dipole moment: 49 -2.736989e-02 -3.923119e-02 -8.816818e-03 4.864086e-02 -6.956735e-02 -9.971575e-02 -2.241012e-02 1.236328e-01 < Transition dipole moment: 0 -> 1 -1.124718e-01 -1.555428e-01 -2.557114e-02 1.936423e-01 -2.858749e-01 -3.953505e-01 -6.499537e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 3.484955e-02 6.430813e-02 1.359930e+00 1.361895e+00 8.857874e-02 1.634550e-01 3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103962e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 -1.700429e-03 -8.986810e-02 -1.312093e-01 1.590442e-01 -4.322060e-03 -2.284220e-01 -3.335008e-01 4.042500e-01 < Transition dipole moment: 0 -> 5 -2.051687e-02 -1.357546e-02 -1.948417e-02 3.138260e-02 -5.214868e-02 -3.450540e-02 -4.952382e-02 7.976664e-02 < Transition dipole moment: 0 -> 6 -2.268756e-03 2.313466e-03 1.808323e-02 1.837124e-02 -5.766605e-03 5.880245e-03 4.596299e-02 4.669505e-02 < Transition dipole moment: 0 -> 7 -6.043993e-02 -5.737681e-03 1.581588e-01 1.694111e-01 -1.536230e-01 -1.458373e-02 4.019996e-01 4.306001e-01 < Transition dipole moment: 0 -> 8 -1.548470e+00 2.490749e-01 5.155918e-02 1.569221e+00 -3.935818e+00 6.330853e-01 1.310504e-01 3.988563e+00 < Transition dipole moment: 0 -> 9 5.796514e-02 2.807689e-02 6.840624e-01 6.870878e-01 1.473327e-01 7.136435e-02 1.738714e+00 1.746403e+00 < Transition dipole moment: 0 -> 10 -1.560732e-01 -6.353561e-01 2.327927e-02 6.546588e-01 -3.966985e-01 -1.614915e+00 5.917000e-02 1.663977e+00 < Transition dipole moment: 0 -> 11 4.342644e-02 1.164146e-01 -2.539599e-02 1.268195e-01 1.103790e-01 2.958965e-01 -6.455018e-02 3.223430e-01 < Transition dipole moment: 0 -> 12 -1.833216e-02 -1.981193e-02 -2.395210e-01 2.410371e-01 -4.659571e-02 -5.035690e-02 -6.088018e-01 6.126553e-01 < Transition dipole moment: 0 -> 13 1.247361e-03 3.478136e-03 -3.648441e-02 3.667104e-02 3.170477e-03 8.840540e-03 -9.273414e-02 9.320852e-02 < Transition dipole moment: 0 -> 14 -4.024228e-03 7.661903e-03 -4.166158e-03 9.605001e-03 -1.022857e-02 1.947462e-02 -1.058932e-02 2.441348e-02 < Transition dipole moment: 0 -> 15 -2.384642e-03 -1.758079e-03 2.164518e-03 3.669127e-03 -6.061157e-03 -4.468591e-03 5.501657e-03 9.325994e-03 < Transition dipole moment: 0 -> 16 7.393857e-03 -3.651576e-02 -6.125010e-01 6.136330e-01 1.879331e-02 -9.281384e-02 -1.556822e+00 1.559700e+00 < Transition dipole moment: 0 -> 17 -4.869395e-03 -6.668801e-01 4.846687e-02 6.686567e-01 -1.237677e-02 -1.695040e+00 1.231905e-01 1.699556e+00 < Transition dipole moment: 0 -> 18 4.141428e-03 6.174573e-02 1.732511e-02 6.426388e-02 1.052646e-02 1.569420e-01 4.403605e-02 1.633425e-01 < Transition dipole moment: 0 -> 19 -2.293066e-03 -2.431465e-02 -2.679646e-02 3.625618e-02 -5.828394e-03 -6.180168e-02 -6.810982e-02 9.215403e-02 < Transition dipole moment: 0 -> 20 -1.284868e-02 1.717661e-02 -1.331893e-02 2.524913e-02 -3.265809e-02 4.365859e-02 -3.385336e-02 6.417689e-02 < Transition dipole moment: 0 -> 21 4.027431e-01 6.147732e-02 1.868397e-02 4.078364e-01 1.023671e+00 1.562598e-01 4.748991e-02 1.036617e+00 < Transition dipole moment: 0 -> 22 -8.592007e-03 -2.063336e-03 -4.262574e-03 9.810681e-03 -2.183871e-02 -5.244477e-03 -1.083438e-02 2.493627e-02 < Transition dipole moment: 0 -> 23 1.364250e-02 -1.117858e-03 2.508817e-04 1.369052e-02 3.467578e-02 -2.841313e-03 6.376778e-04 3.479784e-02 < Transition dipole moment: 0 -> 24 -2.459700e-03 5.338998e-03 1.701843e-02 1.800506e-02 -6.251935e-03 1.357038e-02 4.325655e-02 4.576430e-02 < Transition dipole moment: 0 -> 25 -1.097144e-03 1.533767e-02 -3.837832e-02 4.134421e-02 -2.788662e-03 3.898448e-02 -9.754798e-02 1.050865e-01 < Transition dipole moment: 0 -> 26 -1.984366e-03 4.995532e-04 2.435194e-03 3.180791e-03 -5.043756e-03 1.269738e-03 6.189647e-03 8.084766e-03 < Transition dipole moment: 0 -> 27 3.228320e-03 4.611708e-02 -1.428082e-01 1.501046e-01 8.205573e-03 1.172179e-01 -3.629822e-01 3.815278e-01 < Transition dipole moment: 0 -> 28 -1.922152e-02 8.861090e-02 7.443477e-01 7.498499e-01 -4.885624e-02 2.252265e-01 1.891944e+00 1.905929e+00 < Transition dipole moment: 0 -> 29 -9.470280e-02 6.249260e-01 -8.059545e-02 6.371787e-01 -2.407106e-01 1.588404e+00 -2.048532e-01 1.619547e+00 < Transition dipole moment: 0 -> 30 1.237835e-01 3.133674e-01 1.531218e-02 3.372773e-01 3.146263e-01 7.965007e-01 3.891970e-02 8.572735e-01 < Transition dipole moment: 0 -> 31 4.230352e-02 1.224778e-01 6.358637e-02 1.443386e-01 1.075249e-01 3.113076e-01 1.616205e-01 3.668722e-01 < Transition dipole moment: 0 -> 32 1.070279e-02 -2.935629e-03 1.965136e-02 2.256865e-02 2.720379e-02 -7.461625e-03 4.994880e-02 5.736379e-02 < Transition dipole moment: 0 -> 33 -5.030581e-03 -4.486443e-02 1.039231e-01 1.133055e-01 -1.278646e-02 -1.140340e-01 2.641462e-01 2.879939e-01 < Transition dipole moment: 0 -> 34 3.294886e-02 3.173135e-01 -1.382480e-01 3.476866e-01 8.374767e-02 8.065306e-01 -3.513914e-01 8.837314e-01 < Transition dipole moment: 0 -> 35 -1.478357e-02 -1.462943e-01 -2.670640e-01 3.048668e-01 -3.757610e-02 -3.718430e-01 -6.788092e-01 7.748942e-01 < Transition dipole moment: 0 -> 36 3.937441e-02 4.813207e-04 1.027499e-03 3.939075e-02 1.000798e-01 1.223395e-03 2.611642e-03 1.001213e-01 < Transition dipole moment: 0 -> 37 2.743039e-02 4.390596e-04 5.772482e-03 2.803463e-02 6.972111e-02 1.115978e-03 1.467219e-02 7.125694e-02 < Transition dipole moment: 0 -> 38 5.654039e-02 1.276171e-03 6.601204e-04 5.655864e-02 1.437114e-01 3.243704e-03 1.677859e-03 1.437577e-01 < Transition dipole moment: 0 -> 39 1.083276e+00 -2.029859e-02 -2.597212e-03 1.083469e+00 2.753414e+00 -5.159389e-02 -6.601456e-03 2.753905e+00 < Transition dipole moment: 0 -> 40 2.782413e-02 3.664596e-04 7.757439e-03 2.888761e-02 7.072189e-02 9.314476e-04 1.971745e-02 7.342500e-02 < Transition dipole moment: 0 -> 41 1.424401e-03 4.672089e-03 2.593096e-03 5.530052e-03 3.620466e-03 1.187527e-02 6.590993e-03 1.405599e-02 < Transition dipole moment: 0 -> 42 7.996250e-02 -5.712336e-03 3.257212e-04 8.016694e-02 2.032444e-01 -1.451931e-02 8.279008e-04 2.037641e-01 < Transition dipole moment: 0 -> 43 1.040345e+00 -1.202236e-02 2.951970e-03 1.040418e+00 2.644293e+00 -3.055780e-02 7.503161e-03 2.644480e+00 < Transition dipole moment: 0 -> 44 -3.734679e-02 -1.807736e-02 -2.384790e-01 2.420615e-01 -9.492608e-02 -4.594807e-02 -6.061532e-01 6.152592e-01 < Transition dipole moment: 0 -> 45 -1.541508e-01 -2.241568e-01 1.368653e-02 2.723895e-01 -3.918122e-01 -5.697498e-01 3.478770e-02 6.923452e-01 < Transition dipole moment: 0 -> 46 3.794475e-02 4.129665e-03 4.140399e-03 3.839272e-02 9.644595e-02 1.049656e-02 1.052385e-02 9.758458e-02 < Transition dipole moment: 0 -> 47 -7.926561e-01 3.553378e-02 4.889691e-03 7.934673e-01 -2.014731e+00 9.031787e-02 1.242836e-02 2.016793e+00 < Transition dipole moment: 0 -> 48 2.550705e-03 -4.420327e-03 -6.933212e-03 8.608996e-03 6.483247e-03 -1.123535e-02 -1.762247e-02 2.188189e-02 < Transition dipole moment: 0 -> 49 -9.017139e-04 5.006831e-03 -3.461951e-03 6.153580e-03 -2.291929e-03 1.272610e-02 -8.799402e-03 1.564084e-02 > Transition dipole moment: 0 -> 1 -1.123023e-01 -1.555676e-01 -2.532256e-02 1.935311e-01 -2.854440e-01 -3.954134e-01 -6.436354e-02 4.919072e-01 > Transition dipole moment: 0 -> 2 3.453513e-02 6.256377e-02 1.359900e+00 1.361776e+00 8.777956e-02 1.590213e-01 3.456522e+00 3.461291e+00 > Transition dipole moment: 0 -> 3 1.616217e-01 1.345723e+00 -7.125817e-02 1.357265e+00 4.108014e-01 3.420487e+00 -1.811202e-01 3.449825e+00 > Transition dipole moment: 0 -> 4 -1.770215e-03 -8.887465e-02 -1.315283e-01 1.587499e-01 -4.499438e-03 -2.258969e-01 -3.343116e-01 4.035020e-01 > Transition dipole moment: 0 -> 5 -2.068006e-02 -1.277848e-02 -1.993612e-02 3.143888e-02 -5.256348e-02 -3.247966e-02 -5.067257e-02 7.990967e-02 > Transition dipole moment: 0 -> 6 -2.381878e-03 2.285760e-03 1.798117e-02 1.828170e-02 -6.054132e-03 5.809823e-03 4.570359e-02 4.646745e-02 > Transition dipole moment: 0 -> 7 -6.083863e-02 -5.622392e-03 1.584721e-01 1.698421e-01 -1.546364e-01 -1.429070e-02 4.027959e-01 4.316957e-01 > Transition dipole moment: 0 -> 8 -1.548475e+00 2.491899e-01 5.120342e-02 1.569233e+00 -3.935831e+00 6.333778e-01 1.301461e-01 3.988593e+00 > Transition dipole moment: 0 -> 9 5.739990e-02 2.724575e-02 6.840756e-01 6.870200e-01 1.458960e-01 6.925179e-02 1.738747e+00 1.746231e+00 > Transition dipole moment: 0 -> 10 -1.561236e-01 -6.354609e-01 2.231541e-02 6.547390e-01 -3.968266e-01 -1.615181e+00 5.672014e-02 1.664181e+00 > Transition dipole moment: 0 -> 11 4.334315e-02 1.161473e-01 -2.551645e-02 1.265698e-01 1.101673e-01 2.952171e-01 -6.485635e-02 3.217085e-01 > Transition dipole moment: 0 -> 12 -1.834017e-02 -1.962102e-02 -2.395430e-01 2.410439e-01 -4.661606e-02 -4.987166e-02 -6.088576e-01 6.126727e-01 > Transition dipole moment: 0 -> 13 1.223320e-03 3.641778e-03 -3.685189e-02 3.705160e-02 3.109370e-03 9.256477e-03 -9.366819e-02 9.417579e-02 > Transition dipole moment: 0 -> 14 -4.010465e-03 7.626158e-03 -4.126870e-03 9.553700e-03 -1.019359e-02 1.938376e-02 -1.048946e-02 2.428309e-02 > Transition dipole moment: 0 -> 15 -2.404533e-03 -1.748733e-03 2.154013e-03 3.671460e-03 -6.111713e-03 -4.444836e-03 5.474957e-03 9.331922e-03 > Transition dipole moment: 0 -> 16 7.452314e-03 -3.591037e-02 -6.124681e-01 6.135652e-01 1.894190e-02 -9.127508e-02 -1.556739e+00 1.559528e+00 > Transition dipole moment: 0 -> 17 -4.940248e-03 -6.668689e-01 4.776298e-02 6.685954e-01 -1.255686e-02 -1.695012e+00 1.214014e-01 1.699400e+00 > Transition dipole moment: 0 -> 18 4.242727e-03 6.224699e-02 1.696902e-02 6.465784e-02 1.078394e-02 1.582161e-01 4.313095e-02 1.643439e-01 > Transition dipole moment: 0 -> 19 -1.838663e-03 -2.359560e-02 -2.701631e-02 3.591677e-02 -4.673416e-03 -5.997405e-02 -6.866863e-02 9.129133e-02 > Transition dipole moment: 0 -> 20 -1.316114e-02 1.711640e-02 -1.317182e-02 2.529197e-02 -3.345228e-02 4.350556e-02 -3.347943e-02 6.428578e-02 > Transition dipole moment: 0 -> 21 4.027157e-01 6.147123e-02 1.869175e-02 4.078088e-01 1.023601e+00 1.562443e-01 4.750970e-02 1.036547e+00 > Transition dipole moment: 0 -> 22 -8.594576e-03 -1.995896e-03 -4.316903e-03 9.822729e-03 -2.184524e-02 -5.073063e-03 -1.097248e-02 2.496689e-02 > Transition dipole moment: 0 -> 23 1.362808e-02 -1.118250e-03 2.049964e-04 1.367542e-02 3.463913e-02 -2.842308e-03 5.210489e-04 3.475945e-02 > Transition dipole moment: 0 -> 24 -2.464323e-03 5.430254e-03 1.624092e-02 1.730110e-02 -6.263684e-03 1.380233e-02 4.128032e-02 4.397502e-02 > Transition dipole moment: 0 -> 25 -1.072165e-03 1.519913e-02 -3.811984e-02 4.105223e-02 -2.725172e-03 3.863234e-02 -9.689099e-02 1.043444e-01 > Transition dipole moment: 0 -> 26 -1.909452e-03 -1.295983e-04 3.197757e-03 3.726722e-03 -4.853343e-03 -3.294062e-04 8.127890e-03 9.472383e-03 > Transition dipole moment: 0 -> 27 3.132405e-03 4.719198e-02 -1.407696e-01 1.485025e-01 7.961782e-03 1.199501e-01 -3.578008e-01 3.774557e-01 > Transition dipole moment: 0 -> 28 -1.910379e-02 8.755869e-02 7.448043e-01 7.501766e-01 -4.855700e-02 2.225520e-01 1.893104e+00 1.906759e+00 > Transition dipole moment: 0 -> 29 -9.483432e-02 6.248353e-01 -7.950795e-02 6.369727e-01 -2.410449e-01 1.588173e+00 -2.020891e-01 1.619023e+00 > Transition dipole moment: 0 -> 30 1.239227e-01 3.142330e-01 1.595586e-02 3.381624e-01 3.149802e-01 7.987008e-01 4.055576e-02 8.595232e-01 > Transition dipole moment: 0 -> 31 4.166826e-02 1.212023e-01 6.374542e-02 1.431423e-01 1.059102e-01 3.080656e-01 1.620247e-01 3.638315e-01 > Transition dipole moment: 0 -> 32 1.074575e-02 -3.112377e-03 1.887827e-02 2.194419e-02 2.731298e-02 -7.910876e-03 4.798379e-02 5.577657e-02 > Transition dipole moment: 0 -> 33 -5.033515e-03 -4.496487e-02 1.039252e-01 1.133474e-01 -1.279392e-02 -1.142893e-01 2.641517e-01 2.881004e-01 > Transition dipole moment: 0 -> 34 3.298744e-02 3.171936e-01 -1.383815e-01 3.476340e-01 8.384574e-02 8.062260e-01 -3.517306e-01 8.835977e-01 > Transition dipole moment: 0 -> 35 -1.476938e-02 -1.463038e-01 -2.670184e-01 3.048307e-01 -3.754002e-02 -3.718672e-01 -6.786932e-01 7.748025e-01 > Transition dipole moment: 0 -> 36 3.955628e-02 4.903536e-04 1.009591e-03 3.957220e-02 1.005420e-01 1.246355e-03 2.566124e-03 1.005825e-01 > Transition dipole moment: 0 -> 37 2.675240e-02 4.317689e-04 5.794654e-03 2.737618e-02 6.799782e-02 1.097447e-03 1.472854e-02 6.958332e-02 > Transition dipole moment: 0 -> 38 5.709352e-02 1.277829e-03 6.486127e-04 5.711150e-02 1.451173e-01 3.247918e-03 1.648609e-03 1.451630e-01 > Transition dipole moment: 0 -> 39 1.083295e+00 -2.027762e-02 -2.616370e-03 1.083488e+00 2.753461e+00 -5.154058e-02 -6.650150e-03 2.753951e+00 > Transition dipole moment: 0 -> 40 2.773378e-02 3.683504e-04 7.782305e-03 2.880734e-02 7.049226e-02 9.362536e-04 1.978065e-02 7.322096e-02 > Transition dipole moment: 0 -> 41 9.290541e-04 4.695178e-03 2.579356e-03 5.436995e-03 2.361420e-03 1.193396e-02 6.556070e-03 1.381947e-02 > Transition dipole moment: 0 -> 42 7.997084e-02 -5.688880e-03 3.283492e-04 8.017360e-02 2.032656e-01 -1.445969e-02 8.345806e-04 2.037810e-01 > Transition dipole moment: 0 -> 43 1.040333e+00 -1.202307e-02 2.956962e-03 1.040406e+00 2.644263e+00 -3.055960e-02 7.515849e-03 2.644450e+00 > Transition dipole moment: 0 -> 44 -3.710294e-02 -1.786918e-02 -2.384643e-01 2.419942e-01 -9.430628e-02 -4.541893e-02 -6.061160e-01 6.150879e-01 > Transition dipole moment: 0 -> 45 -1.542403e-01 -2.241646e-01 1.343899e-02 2.724343e-01 -3.920399e-01 -5.697697e-01 3.415852e-02 6.924591e-01 > Transition dipole moment: 0 -> 46 3.805336e-02 4.230287e-03 3.963245e-03 3.849235e-02 9.672202e-02 1.075232e-02 1.007357e-02 9.783782e-02 > Transition dipole moment: 0 -> 47 -7.926834e-01 3.551494e-02 4.888595e-03 7.934937e-01 -2.014801e+00 9.027000e-02 1.242557e-02 2.016860e+00 > Transition dipole moment: 0 -> 48 3.715796e-03 -4.409166e-03 -6.945182e-03 9.026818e-03 9.444614e-03 -1.120699e-02 -1.765290e-02 2.294389e-02 > Transition dipole moment: 0 -> 49 -1.278752e-03 5.045540e-03 -3.434576e-03 6.236104e-03 -3.250264e-03 1.282449e-02 -8.729823e-03 1.585060e-02 < Core kinetic: 2.613705e-05 7.112310e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 2.648381e-05 7.206670e-04 > Core repulsion: 2.185472e+01 5.947019e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.677722e-07 -4.565350e-06 > (inc. core rep.): -1.185673e+01 -3.226406e+02 > Total: -1.185670e+01 -3.226399e+02 > Error: 3.787650e-02 1.030680e+00 < Atom coordinates: 0 C 7.532557e-05 3.775607e-02 -7.342836e-06 3.986057e-05 1.997965e-02 -3.885662e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 < Atom coordinates: 3 H -6.957085e-01 -9.835093e-01 -1.738407e+00 -3.681531e-01 -5.204507e-01 -9.199254e-01 < Atom coordinates: 4 H -6.993428e-01 -9.841336e-01 1.703724e+00 -3.700763e-01 -5.207810e-01 9.015719e-01 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 < Atom coordinates: 6 H 3.458391e+00 9.902019e-01 1.719659e+00 1.830102e+00 5.239923e-01 9.100041e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.150995e-06 1.860102e+00 -1.040186e+00 6.090805e-07 > Atom coordinates: 0 C 6.012148e-05 3.778197e-02 -5.633495e-05 3.181492e-05 1.999335e-02 -2.981117e-05 > Atom coordinates: 1 C 2.822811e+00 -2.832531e-02 3.779913e-03 1.493767e+00 -1.498911e-02 2.000244e-03 > Atom coordinates: 2 H -6.616458e-01 1.967553e+00 1.983759e-03 -3.501279e-01 1.041184e+00 1.049760e-03 > Atom coordinates: 3 H -6.957057e-01 -9.835243e-01 -1.738237e+00 -3.681516e-01 -5.204586e-01 -9.198353e-01 > Atom coordinates: 4 H -6.993353e-01 -9.842388e-01 1.703885e+00 -3.700723e-01 -5.208367e-01 9.016573e-01 > Atom coordinates: 5 H 3.499650e+00 9.825076e-01 -1.701823e+00 1.851935e+00 5.199206e-01 -9.005662e-01 > Atom coordinates: 6 H 3.458412e+00 9.902785e-01 1.719622e+00 1.830113e+00 5.240328e-01 9.099847e-01 > Atom coordinates: 7 H 3.515105e+00 -1.965680e+00 -7.151495e-05 1.860113e+00 -1.040193e+00 -3.784408e-05 < Center of Mass: 1.409688e+00 4.008517e-03 9.965593e-04 7.459748e-01 2.121216e-03 5.273565e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965663e-04 7.459748e-01 2.121214e-03 5.273602e-04 < Atom momenta: 0 C 4.785236e-03 -2.441469e-03 -4.663135e-04 3.987235e-01 -2.034322e-01 -3.885496e-02 < Atom momenta: 1 C -5.215378e-03 1.417124e-03 1.253911e-05 -4.345646e-01 1.180800e-01 1.044805e-03 < Atom momenta: 2 H -1.254403e-03 1.351197e-03 -2.581189e-05 -1.045215e-01 1.125868e-01 -2.150742e-03 < Atom momenta: 3 H -5.345225e-04 4.966405e-04 7.508839e-04 -4.453838e-02 4.138191e-02 6.256641e-02 < Atom momenta: 4 H -7.680067e-04 1.910144e-04 -2.829645e-04 -6.399315e-02 1.591603e-02 -2.357765e-02 < Atom momenta: 5 H 9.374723e-04 -7.604652e-05 -3.527718e-05 7.811365e-02 -6.336477e-03 -2.939425e-03 < Atom momenta: 6 H 1.025896e-03 -7.823343e-05 4.080486e-05 8.548142e-02 -6.518698e-03 3.400012e-03 < Atom momenta: 7 H 1.023706e-03 -8.602265e-04 6.139295e-06 8.529898e-02 -7.167724e-02 5.115487e-04 > Atom momenta: 0 C 4.073109e-03 -1.565533e-03 -2.152784e-03 3.393864e-01 -1.304460e-01 -1.793779e-01 > Atom momenta: 1 C -4.436838e-03 1.373816e-03 -3.880274e-05 -3.696937e-01 1.144714e-01 -3.233187e-03 > Atom momenta: 2 H -1.262493e-03 1.059847e-03 2.528673e-04 -1.051956e-01 8.831035e-02 2.106983e-02 > Atom momenta: 3 H -5.107702e-04 4.789843e-04 1.265024e-03 -4.255926e-02 3.991074e-02 1.054065e-01 > Atom momenta: 4 H -6.778766e-04 -7.359458e-05 1.226823e-04 -5.648317e-02 -6.132172e-03 1.022234e-02 > Atom momenta: 5 H 5.697561e-04 -5.457879e-04 8.590297e-04 4.747418e-02 -4.547706e-02 7.157752e-02 > Atom momenta: 6 H 1.121239e-03 2.067510e-04 -5.975900e-05 9.342579e-02 1.722725e-02 -4.979340e-03 > Atom momenta: 7 H 1.123874e-03 -9.344830e-04 -2.482578e-04 9.364531e-02 -7.786457e-02 -2.068576e-02 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -1.267327e+00 -3.448601e+01 > Energy of MO: 1 occ -8.274473e-01 -2.251617e+01 > Energy of MO: 2 occ -5.676546e-01 -1.544679e+01 > Energy of MO: 3 occ -5.623147e-01 -1.530148e+01 > Energy of MO: 4 occ -4.990694e-01 -1.358048e+01 > Energy of MO: 5 occ -4.427783e-01 -1.204871e+01 > Energy of MO: 6 occ -4.364621e-01 -1.187683e+01 > Energy of MO: 7 unocc 1.458204e-01 3.968008e+00 > Energy of MO: 8 unocc 1.466704e-01 3.991136e+00 > Energy of MO: 9 unocc 1.509198e-01 4.106771e+00 > Energy of MO: 10 unocc 1.540713e-01 4.192528e+00 > Energy of MO: 11 unocc 1.736620e-01 4.725622e+00 > Energy of MO: 12 unocc 1.783233e-01 4.852462e+00 > Energy of MO: 13 unocc 1.840017e-01 5.006981e+00 < Electronic energy(SCF): -1.212598e+01 -3.299673e+02 > Electronic energy(SCF): -1.212598e+01 -3.299674e+02 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.185458e+01 5.946980e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 > Total Dipole moment(SCF): -1.764358e-02 -3.268979e-02 -1.310178e-02 3.939004e-02 -4.484552e-02 -8.308917e-02 -3.330140e-02 1.001195e-01 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 1.000548e-02 -2.131057e-02 4.600531e-04 2.354701e-02 2.543140e-02 -5.416608e-02 1.169339e-03 5.985055e-02 < Core Dipole moment: -2.760312e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830485e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -2.764906e-02 -1.137922e-02 -1.356183e-02 3.283109e-02 -7.027692e-02 -2.892309e-02 -3.447074e-02 8.344833e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173900e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159404e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160463e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677129e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.743075e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.750626e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744092e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257651e-02 < Excitation energies: 1 2.692289e-01 7.326150e+00 -6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 7.680278e-01 (6 -> 10) < Excitation energies: 5 2.951211e-01 8.030719e+00 5.758460e-01 (6 -> 12) < Excitation energies: 6 3.012046e-01 8.196260e+00 5.904300e-01 (5 -> 13) < Excitation energies: 7 3.231854e-01 8.794394e+00 7.119580e-01 (6 -> 9) < Excitation energies: 8 3.247978e-01 8.838268e+00 8.526764e-01 (4 -> 7) < Excitation energies: 9 3.350586e-01 9.117482e+00 8.500730e-01 (6 -> 11) < Excitation energies: 10 3.402836e-01 9.259663e+00 8.916388e-01 (5 -> 11) < Excitation energies: 11 3.425608e-01 9.321627e+00 5.926236e-01 (5 -> 9) < Excitation energies: 12 3.464170e-01 9.426562e+00 5.815303e-01 (5 -> 8) < Excitation energies: 13 3.490502e-01 9.498216e+00 6.901570e-01 (5 -> 12) < Excitation energies: 14 3.606620e-01 9.814191e+00 5.939479e-01 (6 -> 12) < Excitation energies: 15 3.618044e-01 9.845276e+00 6.401096e-01 (6 -> 13) < Excitation energies: 16 3.880298e-01 1.055891e+01 8.847991e-01 (4 -> 8) < Excitation energies: 17 3.940871e-01 1.072374e+01 9.009285e-01 (4 -> 9) < Excitation energies: 18 4.002557e-01 1.089160e+01 8.977316e-01 (4 -> 10) < Excitation energies: 19 4.018972e-01 1.093627e+01 9.723270e-01 (4 -> 12) < Excitation energies: 20 4.052864e-01 1.102849e+01 9.667859e-01 (4 -> 13) < Excitation energies: 21 4.123482e-01 1.122065e+01 8.585528e-01 (4 -> 11) < Excitation energies: 22 4.336880e-01 1.180135e+01 -7.776911e-01 (3 -> 7) < Excitation energies: 23 4.391726e-01 1.195059e+01 7.690419e-01 (2 -> 7) < Excitation energies: 24 4.635133e-01 1.261294e+01 8.281658e-01 (3 -> 8) < Excitation energies: 25 4.690931e-01 1.276477e+01 7.580092e-01 (3 -> 9) < Excitation energies: 26 4.719434e-01 1.284234e+01 7.536550e-01 (2 -> 8) < Excitation energies: 27 4.755226e-01 1.293973e+01 8.456239e-01 (2 -> 9) < Excitation energies: 28 4.765308e-01 1.296717e+01 8.296795e-01 (3 -> 10) < Excitation energies: 29 4.811448e-01 1.309272e+01 6.639020e-01 (2 -> 10) < Excitation energies: 30 4.873421e-01 1.326136e+01 5.373624e-01 (3 -> 12) < Excitation energies: 31 4.887665e-01 1.330012e+01 7.926205e-01 (3 -> 11) < Excitation energies: 32 4.931687e-01 1.341991e+01 8.266076e-01 (2 -> 11) < Excitation energies: 33 4.949484e-01 1.346834e+01 -7.417152e-01 (2 -> 12) < Excitation energies: 34 5.032491e-01 1.369422e+01 7.221699e-01 (2 -> 13) < Excitation energies: 35 5.036045e-01 1.370389e+01 6.335621e-01 (3 -> 13) < Excitation energies: 36 7.092337e-01 1.929938e+01 9.191591e-01 (1 -> 7) < Excitation energies: 37 7.140194e-01 1.942961e+01 9.321904e-01 (1 -> 8) < Excitation energies: 38 7.171241e-01 1.951410e+01 9.474946e-01 (1 -> 9) < Excitation energies: 39 7.269424e-01 1.978127e+01 9.557494e-01 (1 -> 10) < Excitation energies: 40 7.439420e-01 2.024385e+01 9.832925e-01 (1 -> 12) < Excitation energies: 41 7.468298e-01 2.032244e+01 9.735156e-01 (1 -> 11) < Excitation energies: 42 7.477561e-01 2.034764e+01 9.747312e-01 (1 -> 13) < Excitation energies: 43 1.107592e+00 3.013936e+01 -7.773384e-01 (0 -> 7) < Excitation energies: 44 1.148964e+00 3.126515e+01 9.371734e-01 (0 -> 8) < Excitation energies: 45 1.152933e+00 3.137315e+01 9.481874e-01 (0 -> 9) < Excitation energies: 46 1.162317e+00 3.162850e+01 9.570473e-01 (0 -> 10) < Excitation energies: 47 1.171312e+00 3.187327e+01 8.384507e-01 (0 -> 11) < Excitation energies: 48 1.176298e+00 3.200896e+01 9.933847e-01 (0 -> 12) < Excitation energies: 49 1.181366e+00 3.214686e+01 9.928447e-01 (0 -> 13) > Excitation energies: 1 2.692358e-01 7.326339e+00 -6.103248e-01 (6 -> 8) > Excitation energies: 2 2.853501e-01 7.764835e+00 8.577353e-01 (6 -> 7) > Excitation energies: 3 2.895542e-01 7.879232e+00 -7.928623e-01 (5 -> 7) > Excitation energies: 4 2.934383e-01 7.984927e+00 7.679479e-01 (6 -> 10) > Excitation energies: 5 2.951202e-01 8.030694e+00 5.767951e-01 (6 -> 12) > Excitation energies: 6 3.012139e-01 8.196512e+00 5.902688e-01 (5 -> 13) > Excitation energies: 7 3.231968e-01 8.794702e+00 7.113707e-01 (6 -> 9) > Excitation energies: 8 3.247942e-01 8.838172e+00 8.531373e-01 (4 -> 7) > Excitation energies: 9 3.350605e-01 9.117533e+00 8.500391e-01 (6 -> 11) > Excitation energies: 10 3.402904e-01 9.259847e+00 8.915336e-01 (5 -> 11) > Excitation energies: 11 3.425756e-01 9.322032e+00 5.929180e-01 (5 -> 9) > Excitation energies: 12 3.464285e-01 9.426874e+00 5.822572e-01 (5 -> 8) > Excitation energies: 13 3.490622e-01 9.498543e+00 6.898764e-01 (5 -> 12) > Excitation energies: 14 3.606742e-01 9.814524e+00 5.936983e-01 (6 -> 12) > Excitation energies: 15 3.618146e-01 9.845556e+00 6.396969e-01 (6 -> 13) > Excitation energies: 16 3.880305e-01 1.055893e+01 8.852714e-01 (4 -> 8) > Excitation energies: 17 3.940921e-01 1.072388e+01 9.005773e-01 (4 -> 9) > Excitation energies: 18 4.002598e-01 1.089171e+01 8.971858e-01 (4 -> 10) > Excitation energies: 19 4.018969e-01 1.093626e+01 9.721405e-01 (4 -> 12) > Excitation energies: 20 4.052866e-01 1.102850e+01 9.667012e-01 (4 -> 13) > Excitation energies: 21 4.123493e-01 1.122069e+01 8.585234e-01 (4 -> 11) > Excitation energies: 22 4.336846e-01 1.180125e+01 -7.782076e-01 (3 -> 7) > Excitation energies: 23 4.391793e-01 1.195077e+01 7.695677e-01 (2 -> 7) > Excitation energies: 24 4.635219e-01 1.261317e+01 8.286197e-01 (3 -> 8) > Excitation energies: 25 4.691049e-01 1.276510e+01 7.580087e-01 (3 -> 9) > Excitation energies: 26 4.719564e-01 1.284269e+01 7.547090e-01 (2 -> 8) > Excitation energies: 27 4.755424e-01 1.294027e+01 8.458779e-01 (2 -> 9) > Excitation energies: 28 4.765380e-01 1.296736e+01 8.295438e-01 (3 -> 10) > Excitation energies: 29 4.811545e-01 1.309298e+01 6.631604e-01 (2 -> 10) > Excitation energies: 30 4.873603e-01 1.326185e+01 5.383876e-01 (3 -> 12) > Excitation energies: 31 4.887625e-01 1.330001e+01 7.944441e-01 (3 -> 11) > Excitation energies: 32 4.931819e-01 1.342027e+01 8.265541e-01 (2 -> 11) > Excitation energies: 33 4.949587e-01 1.346862e+01 -7.413558e-01 (2 -> 12) > Excitation energies: 34 5.032627e-01 1.369459e+01 7.229013e-01 (2 -> 13) > Excitation energies: 35 5.036124e-01 1.370410e+01 6.336709e-01 (3 -> 13) > Excitation energies: 36 7.092521e-01 1.929988e+01 9.198283e-01 (1 -> 7) > Excitation energies: 37 7.140424e-01 1.943024e+01 9.328762e-01 (1 -> 8) > Excitation energies: 38 7.171498e-01 1.951479e+01 9.469130e-01 (1 -> 9) > Excitation energies: 39 7.269651e-01 1.978188e+01 9.551966e-01 (1 -> 10) > Excitation energies: 40 7.439609e-01 2.024437e+01 9.831577e-01 (1 -> 12) > Excitation energies: 41 7.468481e-01 2.032293e+01 9.738332e-01 (1 -> 11) > Excitation energies: 42 7.477781e-01 2.034824e+01 9.751639e-01 (1 -> 13) > Excitation energies: 43 1.107608e+00 3.013980e+01 -7.779009e-01 (0 -> 7) > Excitation energies: 44 1.148987e+00 3.126577e+01 9.377226e-01 (0 -> 8) > Excitation energies: 45 1.152958e+00 3.137384e+01 9.475035e-01 (0 -> 9) > Excitation energies: 46 1.162339e+00 3.162911e+01 9.563973e-01 (0 -> 10) > Excitation energies: 47 1.171333e+00 3.187384e+01 8.385312e-01 (0 -> 11) > Excitation energies: 48 1.176317e+00 3.200948e+01 9.933702e-01 (0 -> 12) > Excitation energies: 49 1.181388e+00 3.214747e+01 9.928453e-01 (0 -> 13) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352730e-02 3.921458e-02 -4.407180e-02 -8.252454e-02 -3.438298e-02 9.967353e-02 < Total dipole moment: 1 -2.466052e-02 -8.121136e-02 -1.670149e-02 8.650067e-02 -6.268079e-02 -2.064187e-01 -4.245095e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480899e-02 6.396522e-02 -9.604454e-02 -9.685487e-02 -8.847566e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036461e-01 8.402308e-02 2.368312e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019650e-02 3.444352e-01 < Total dipole moment: 5 6.083693e-02 3.974748e-02 9.193385e-03 7.324966e-02 1.546321e-01 1.010280e-01 2.336726e-02 1.861821e-01 < Total dipole moment: 6 1.566950e-02 2.913164e-02 5.770418e-03 3.357802e-02 3.982791e-02 7.404526e-02 1.466694e-02 8.534683e-02 < Total dipole moment: 7 -1.873838e-02 -1.116784e-01 -9.986723e-03 1.136791e-01 -4.762821e-02 -2.838583e-01 -2.538372e-02 2.889434e-01 < Total dipole moment: 8 -1.007436e-01 -6.497002e-02 -5.372642e-02 1.313655e-01 -2.560646e-01 -1.651373e-01 -1.365590e-01 3.338979e-01 < Total dipole moment: 9 1.860158e-02 -1.600562e-02 -4.802614e-03 2.500527e-02 4.728051e-02 -4.068223e-02 -1.220703e-02 6.355707e-02 < Total dipole moment: 10 -3.560003e-02 -3.146563e-02 -5.645900e-03 4.784688e-02 -9.048627e-02 -7.997768e-02 -1.435045e-02 1.216147e-01 < Total dipole moment: 11 -4.549312e-02 -1.004740e-01 -1.988370e-02 1.120715e-01 -1.156320e-01 -2.553795e-01 -5.053934e-02 2.848573e-01 < Total dipole moment: 12 -2.254809e-02 -8.289394e-02 -1.804984e-02 8.778165e-02 -5.731153e-02 -2.106954e-01 -4.587812e-02 2.231187e-01 < Total dipole moment: 13 1.794429e-02 -2.093796e-02 -2.147015e-03 2.765873e-02 4.560985e-02 -5.321899e-02 -5.457168e-03 7.030149e-02 < Total dipole moment: 14 4.474005e-02 1.876635e-02 8.331706e-03 4.922668e-02 1.137179e-01 4.769931e-02 2.117709e-02 1.251218e-01 < Total dipole moment: 15 4.689210e-02 7.999702e-03 7.102646e-03 4.809691e-02 1.191879e-01 2.033322e-02 1.805313e-02 1.222502e-01 < Total dipole moment: 16 -6.378544e-02 -5.433141e-02 -5.511452e-02 1.002900e-01 -1.621264e-01 -1.380967e-01 -1.400872e-01 2.549119e-01 < Total dipole moment: 17 -5.609277e-02 -1.832150e-01 -7.486367e-03 1.917555e-01 -1.425736e-01 -4.656861e-01 -1.902845e-02 4.873940e-01 < Total dipole moment: 18 9.544747e-02 1.104406e-01 2.136357e-02 1.475254e-01 2.426033e-01 2.807120e-01 5.430079e-02 3.749722e-01 < Total dipole moment: 19 3.076489e-02 -2.605148e-02 -1.073736e-02 4.171869e-02 7.819656e-02 -6.621628e-02 -2.729164e-02 1.060383e-01 < Total dipole moment: 20 -3.121388e-02 -2.757790e-02 -1.552387e-02 4.445040e-02 -7.933780e-02 -7.009606e-02 -3.945776e-02 1.129817e-01 < Total dipole moment: 21 -4.513397e-02 -5.071648e-02 -2.222719e-02 7.143728e-02 -1.147191e-01 -1.289085e-01 -5.649589e-02 1.815755e-01 < Total dipole moment: 22 -1.355579e-01 -6.785434e-02 -3.570523e-02 1.557402e-01 -3.445538e-01 -1.724686e-01 -9.075365e-02 3.958522e-01 < Total dipole moment: 23 -7.932125e-02 -3.510013e-02 -5.012339e-02 1.001810e-01 -2.016146e-01 -8.921566e-02 -1.274010e-01 2.546348e-01 < Total dipole moment: 24 -8.547662e-02 -5.916062e-02 -3.672778e-02 1.102504e-01 -2.172599e-01 -1.503713e-01 -9.335273e-02 2.802287e-01 < Total dipole moment: 25 -7.541234e-02 -1.353205e-01 -9.700339e-03 1.552184e-01 -1.916791e-01 -3.439504e-01 -2.465581e-02 3.945259e-01 < Total dipole moment: 26 -6.052422e-02 -6.686145e-02 -3.837032e-02 9.800978e-02 -1.538372e-01 -1.699449e-01 -9.752765e-02 2.491161e-01 < Total dipole moment: 27 -5.171058e-02 -1.438248e-01 -1.147784e-02 1.532687e-01 -1.314352e-01 -3.655662e-01 -2.917376e-02 3.895703e-01 < Total dipole moment: 28 3.561004e-02 6.743592e-02 2.453728e-02 8.011090e-02 9.051171e-02 1.714050e-01 6.236756e-02 2.036216e-01 < Total dipole moment: 29 3.931534e-02 5.439446e-02 5.349084e-03 6.732805e-02 9.992966e-02 1.382570e-01 1.359602e-02 1.711309e-01 < Total dipole moment: 30 8.378884e-03 1.878675e-02 -9.096561e-05 2.057075e-02 2.129700e-02 4.775116e-02 -2.312116e-04 5.228565e-02 < Total dipole moment: 31 -6.895494e-02 -3.276207e-02 -7.935778e-03 7.675359e-02 -1.752660e-01 -8.327289e-02 -2.017074e-02 1.950882e-01 < Total dipole moment: 32 -2.973615e-02 -5.316275e-03 -2.295675e-02 3.794093e-02 -7.558177e-02 -1.351263e-02 -5.835026e-02 9.643623e-02 < Total dipole moment: 33 -1.357441e-02 -2.112654e-02 -1.100522e-02 2.741734e-02 -3.450272e-02 -5.369832e-02 -2.797250e-02 6.968793e-02 < Total dipole moment: 34 -2.223052e-02 -1.295177e-02 -1.057474e-02 2.781671e-02 -5.650435e-02 -3.292012e-02 -2.687832e-02 7.070304e-02 < Total dipole moment: 35 -2.343865e-02 -1.588283e-02 -7.626886e-03 2.932242e-02 -5.957512e-02 -4.037014e-02 -1.938561e-02 7.453016e-02 < Total dipole moment: 36 -7.939119e-02 -6.247131e-02 -5.544548e-02 1.152381e-01 -2.017923e-01 -1.587863e-01 -1.409284e-01 2.929062e-01 < Total dipole moment: 37 -3.942395e-02 -5.058504e-02 -5.450667e-02 8.416692e-02 -1.002057e-01 -1.285744e-01 -1.385422e-01 2.139310e-01 < Total dipole moment: 38 -2.167654e-02 -1.925207e-01 2.934309e-04 1.937374e-01 -5.509629e-02 -4.893390e-01 7.458271e-04 4.924315e-01 < Total dipole moment: 39 1.344807e-01 1.263678e-01 2.853797e-02 1.867305e-01 3.418159e-01 3.211949e-01 7.253631e-02 4.746217e-01 < Total dipole moment: 40 6.032301e-02 -2.414258e-02 -6.946328e-03 6.534509e-02 1.533258e-01 -6.136432e-02 -1.765581e-02 1.660907e-01 < Total dipole moment: 41 -1.184739e-03 -3.481640e-02 -1.065108e-02 3.642844e-02 -3.011306e-03 -8.849448e-02 -2.707235e-02 9.259187e-02 < Total dipole moment: 42 -1.006157e-03 -2.689041e-02 -1.063050e-02 2.893292e-02 -2.557397e-03 -6.834862e-02 -2.702004e-02 7.354017e-02 < Total dipole moment: 43 -1.139047e-01 -8.464528e-02 -5.571547e-02 1.524576e-01 -2.895169e-01 -2.151469e-01 -1.416146e-01 3.875086e-01 < Total dipole moment: 44 -9.420763e-02 -7.644601e-02 -6.738525e-02 1.387798e-01 -2.394520e-01 -1.943064e-01 -1.712763e-01 3.527432e-01 < Total dipole moment: 45 -7.245077e-02 -2.157686e-01 -1.099315e-02 2.278729e-01 -1.841515e-01 -5.484291e-01 -2.794181e-02 5.791952e-01 < Total dipole moment: 46 8.164704e-02 9.808194e-02 1.697768e-02 1.287422e-01 2.075261e-01 2.492995e-01 4.315297e-02 3.272300e-01 < Total dipole moment: 47 -7.774332e-02 -6.782361e-02 -3.594548e-02 1.092527e-01 -1.976039e-01 -1.723904e-01 -9.136432e-02 2.776926e-01 < Total dipole moment: 48 7.952731e-03 -5.028341e-02 -1.865836e-02 5.421994e-02 2.021383e-02 -1.278077e-01 -4.742482e-02 1.378134e-01 < Total dipole moment: 49 -5.419912e-02 -5.047124e-02 -2.293196e-02 7.752913e-02 -1.377604e-01 -1.282851e-01 -5.828723e-02 1.970594e-01 > Total dipole moment: 0 -1.764358e-02 -3.268979e-02 -1.310178e-02 3.939004e-02 -4.484552e-02 -8.308917e-02 -3.330140e-02 1.001195e-01 > Total dipole moment: 1 -2.546727e-02 -8.196078e-02 -1.561931e-02 8.723597e-02 -6.473137e-02 -2.083236e-01 -3.970033e-02 2.217318e-01 > Total dipole moment: 2 -3.758589e-02 -3.821037e-02 -3.429539e-02 6.363101e-02 -9.553381e-02 -9.712109e-02 -8.717020e-02 1.617339e-01 > Total dipole moment: 3 -9.050825e-02 -5.087649e-02 -3.898779e-02 1.109063e-01 -2.300491e-01 -1.293152e-01 -9.909709e-02 2.818958e-01 > Total dipole moment: 4 1.041337e-01 8.493653e-02 2.253124e-02 1.362560e-01 2.646814e-01 2.158872e-01 5.726871e-02 3.463282e-01 > Total dipole moment: 5 6.095097e-02 4.008343e-02 8.613262e-03 7.345672e-02 1.549219e-01 1.018819e-01 2.189273e-02 1.867084e-01 > Total dipole moment: 6 1.562693e-02 2.954059e-02 5.337292e-03 3.384279e-02 3.971970e-02 7.508472e-02 1.356605e-02 8.601980e-02 > Total dipole moment: 7 -1.961113e-02 -1.127504e-01 -8.992325e-03 1.147959e-01 -4.984653e-02 -2.865830e-01 -2.285621e-02 2.917823e-01 > Total dipole moment: 8 -1.007714e-01 -6.512641e-02 -5.285667e-02 1.311112e-01 -2.561353e-01 -1.655349e-01 -1.343483e-01 3.332515e-01 > Total dipole moment: 9 1.841009e-02 -1.622047e-02 -4.120947e-03 2.488006e-02 4.679379e-02 -4.122833e-02 -1.047440e-02 6.323881e-02 > Total dipole moment: 10 -3.572755e-02 -3.182015e-02 -5.111418e-03 4.811555e-02 -9.081040e-02 -8.087877e-02 -1.299193e-02 1.222976e-01 > Total dipole moment: 11 -4.616749e-02 -1.013882e-01 -1.883809e-02 1.129862e-01 -1.173461e-01 -2.577032e-01 -4.788167e-02 2.871824e-01 > Total dipole moment: 12 -2.339465e-02 -8.358418e-02 -1.685434e-02 8.841772e-02 -5.946329e-02 -2.124498e-01 -4.283946e-02 2.247355e-01 > Total dipole moment: 13 1.780191e-02 -2.105122e-02 -2.198592e-03 2.765674e-02 4.524795e-02 -5.350687e-02 -5.588266e-03 7.029645e-02 > Total dipole moment: 14 4.485397e-02 1.909666e-02 7.837993e-03 4.937605e-02 1.140074e-01 4.853887e-02 1.992219e-02 1.255014e-01 > Total dipole moment: 15 4.690602e-02 8.169721e-03 6.725726e-03 4.808487e-02 1.192232e-01 2.076536e-02 1.709509e-02 1.222196e-01 > Total dipole moment: 16 -6.498552e-02 -5.458123e-02 -5.281141e-02 9.995636e-02 -1.651767e-01 -1.387317e-01 -1.342332e-01 2.540638e-01 > Total dipole moment: 17 -5.707027e-02 -1.852209e-01 -7.029803e-03 1.939412e-01 -1.450582e-01 -4.707845e-01 -1.786798e-02 4.929495e-01 > Total dipole moment: 18 9.593487e-02 1.118223e-01 1.993216e-02 1.486776e-01 2.438422e-01 2.842241e-01 5.066251e-02 3.779008e-01 > Total dipole moment: 19 3.097206e-02 -2.605077e-02 -1.108770e-02 4.196246e-02 7.872314e-02 -6.621446e-02 -2.818213e-02 1.066580e-01 > Total dipole moment: 20 -3.166283e-02 -2.750247e-02 -1.524801e-02 4.462536e-02 -8.047890e-02 -6.990432e-02 -3.875659e-02 1.134264e-01 > Total dipole moment: 21 -4.527278e-02 -5.106263e-02 -2.143232e-02 7.152875e-02 -1.150720e-01 -1.297883e-01 -5.447554e-02 1.818080e-01 > Total dipole moment: 22 -1.358893e-01 -6.816363e-02 -3.482197e-02 1.559640e-01 -3.453963e-01 -1.732547e-01 -8.850864e-02 3.964209e-01 > Total dipole moment: 23 -7.940693e-02 -3.531008e-02 -4.912740e-02 9.982868e-02 -2.018323e-01 -8.974929e-02 -1.248694e-01 2.537392e-01 > Total dipole moment: 24 -8.674159e-02 -5.954083e-02 -3.478543e-02 1.108117e-01 -2.204752e-01 -1.513377e-01 -8.841575e-02 2.816554e-01 > Total dipole moment: 25 -7.652572e-02 -1.367859e-01 -8.724735e-03 1.569799e-01 -1.945090e-01 -3.476751e-01 -2.217607e-02 3.990031e-01 > Total dipole moment: 26 -6.164193e-02 -6.736755e-02 -3.666808e-02 9.840052e-02 -1.566782e-01 -1.712313e-01 -9.320098e-02 2.501092e-01 > Total dipole moment: 27 -5.279929e-02 -1.458403e-01 -1.080405e-02 1.554795e-01 -1.342024e-01 -3.706891e-01 -2.746116e-02 3.951896e-01 > Total dipole moment: 28 3.577469e-02 6.840502e-02 2.353965e-02 8.070434e-02 9.093021e-02 1.738682e-01 5.983184e-02 2.051300e-01 > Total dipole moment: 29 3.937513e-02 5.491886e-02 4.758624e-03 6.774309e-02 1.000816e-01 1.395898e-01 1.209522e-02 1.721858e-01 > Total dipole moment: 30 8.843968e-03 1.946045e-02 -2.625602e-04 2.137741e-02 2.247913e-02 4.946353e-02 -6.673617e-04 5.433597e-02 > Total dipole moment: 31 -6.964906e-02 -3.327766e-02 -7.448953e-03 7.754922e-02 -1.770303e-01 -8.458338e-02 -1.893335e-02 1.971105e-01 > Total dipole moment: 32 -2.978252e-02 -5.490690e-03 -2.223790e-02 3.757221e-02 -7.569964e-02 -1.395594e-02 -5.652312e-02 9.549904e-02 > Total dipole moment: 33 -1.387373e-02 -2.125254e-02 -1.088836e-02 2.761715e-02 -3.526350e-02 -5.401858e-02 -2.767546e-02 7.019582e-02 > Total dipole moment: 34 -2.260414e-02 -1.295355e-02 -1.040103e-02 2.805215e-02 -5.745400e-02 -3.292465e-02 -2.643678e-02 7.130146e-02 > Total dipole moment: 35 -2.370152e-02 -1.588452e-02 -7.548037e-03 2.951360e-02 -6.024327e-02 -4.037443e-02 -1.918520e-02 7.501611e-02 > Total dipole moment: 36 -7.932991e-02 -6.277731e-02 -5.425002e-02 1.147924e-01 -2.016366e-01 -1.595640e-01 -1.378898e-01 2.917732e-01 > Total dipole moment: 37 -4.062090e-02 -5.100188e-02 -5.174069e-02 8.323670e-02 -1.032480e-01 -1.296339e-01 -1.315117e-01 2.115666e-01 > Total dipole moment: 38 -2.259259e-02 -1.947401e-01 9.784601e-04 1.960487e-01 -5.742465e-02 -4.949801e-01 2.486998e-03 4.983062e-01 > Total dipole moment: 39 1.350775e-01 1.275968e-01 2.728035e-02 1.878060e-01 3.433328e-01 3.243188e-01 6.933976e-02 4.773553e-01 > Total dipole moment: 40 6.055552e-02 -2.441593e-02 -6.980058e-03 6.566453e-02 1.539168e-01 -6.205913e-02 -1.774154e-02 1.669026e-01 > Total dipole moment: 41 -1.218496e-03 -3.535709e-02 -9.630322e-03 3.666540e-02 -3.097107e-03 -8.986877e-02 -2.447784e-02 9.319417e-02 > Total dipole moment: 42 -1.373931e-03 -2.701013e-02 -1.004386e-02 2.884985e-02 -3.492185e-03 -6.865292e-02 -2.552895e-02 7.332903e-02 > Total dipole moment: 43 -1.142969e-01 -8.506421e-02 -5.449186e-02 1.525420e-01 -2.905138e-01 -2.162117e-01 -1.385045e-01 3.877232e-01 > Total dipole moment: 44 -9.583421e-02 -7.688418e-02 -6.455185e-02 1.387887e-01 -2.435863e-01 -1.954201e-01 -1.640745e-01 3.527659e-01 > Total dipole moment: 45 -7.368757e-02 -2.178738e-01 -1.028692e-02 2.302274e-01 -1.872952e-01 -5.537800e-01 -2.614674e-02 5.851798e-01 > Total dipole moment: 46 8.180167e-02 9.918079e-02 1.575529e-02 1.295244e-01 2.079192e-01 2.520925e-01 4.004597e-02 3.292183e-01 > Total dipole moment: 47 -7.811613e-02 -6.828465e-02 -3.481870e-02 1.094407e-01 -1.985514e-01 -1.735623e-01 -8.850034e-02 2.781706e-01 > Total dipole moment: 48 7.819371e-03 -5.057164e-02 -1.868346e-02 5.447664e-02 1.987486e-02 -1.285403e-01 -4.748864e-02 1.384658e-01 > Total dipole moment: 49 -5.496746e-02 -5.058470e-02 -2.230916e-02 7.796109e-02 -1.397134e-01 -1.285735e-01 -5.670423e-02 1.981574e-01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286964e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942608e-03 -7.007538e-02 -2.645486e-03 7.018701e-02 7.479366e-03 -1.781139e-01 -6.724157e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075299e-02 3.552121e-02 -2.588438e-02 -6.855003e-02 -5.274886e-02 9.028593e-02 < Electronic dipole moment: 3 -6.271927e-02 -3.956705e-02 -2.566633e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523733e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773912e-02 1.664508e-01 3.336024e-01 2.418703e-01 9.592330e-02 4.230757e-01 < Electronic dipole moment: 5 8.844006e-02 5.088346e-02 2.324938e-02 1.046485e-01 2.247922e-01 1.293329e-01 5.909405e-02 2.659900e-01 < Electronic dipole moment: 6 4.327263e-02 4.026762e-02 1.982642e-02 6.234652e-02 1.099881e-01 1.023501e-01 5.039374e-02 1.584691e-01 < Electronic dipole moment: 7 8.864749e-03 -1.005424e-01 4.069277e-03 1.010145e-01 2.253195e-02 -2.555534e-01 1.034307e-02 2.567532e-01 < Electronic dipole moment: 8 -7.314044e-02 -5.383403e-02 -3.967042e-02 9.910282e-02 -1.859045e-01 -1.368325e-01 -1.008322e-01 2.518943e-01 < Electronic dipole moment: 9 4.620470e-02 -4.869635e-03 9.253387e-03 4.737313e-02 1.174407e-01 -1.237738e-02 2.351977e-02 1.204105e-01 < Electronic dipole moment: 10 -7.996904e-03 -2.032965e-02 8.410100e-03 2.340887e-02 -2.032611e-02 -5.167283e-02 2.137635e-02 5.949941e-02 < Electronic dipole moment: 11 -1.789000e-02 -8.933802e-02 -5.827703e-03 9.129784e-02 -4.547184e-02 -2.270746e-01 -1.481255e-02 2.320560e-01 < Electronic dipole moment: 12 5.055038e-03 -7.175796e-02 -3.993838e-03 7.204657e-02 1.284863e-02 -1.823906e-01 -1.015133e-02 1.831242e-01 < Electronic dipole moment: 13 4.554742e-02 -9.801975e-03 1.190899e-02 4.808815e-02 1.157700e-01 -2.491414e-02 3.026963e-02 1.222279e-01 < Electronic dipole moment: 14 7.234318e-02 2.990233e-02 2.238771e-02 8.141802e-02 1.838781e-01 7.600416e-02 5.690389e-02 2.069440e-01 < Electronic dipole moment: 15 7.449523e-02 1.913568e-02 2.115865e-02 7.977093e-02 1.893480e-01 4.863806e-02 5.377993e-02 2.027575e-01 < Electronic dipole moment: 16 -3.618231e-02 -4.319543e-02 -4.105852e-02 6.971948e-02 -9.196628e-02 -1.097918e-01 -1.043604e-01 1.772093e-01 < Electronic dipole moment: 17 -2.848964e-02 -1.720790e-01 6.569634e-03 1.745451e-01 -7.241347e-02 -4.373813e-01 1.669835e-02 4.436495e-01 < Electronic dipole moment: 18 1.230506e-01 1.215765e-01 3.541957e-02 1.765697e-01 3.127635e-01 3.090168e-01 9.002758e-02 4.487954e-01 < Electronic dipole moment: 19 5.836801e-02 -1.491550e-02 3.318645e-03 6.033498e-02 1.483567e-01 -3.791144e-02 8.435155e-03 1.533563e-01 < Electronic dipole moment: 20 -3.610760e-03 -1.644192e-02 -1.467874e-03 1.689761e-02 -9.177638e-03 -4.179121e-02 -3.730965e-03 4.294944e-02 < Electronic dipole moment: 21 -1.753084e-02 -3.958050e-02 -8.171190e-03 4.405355e-02 -4.455897e-02 -1.006036e-01 -2.076910e-02 1.119730e-01 < Electronic dipole moment: 22 -1.079547e-01 -5.671835e-02 -2.164923e-02 1.238543e-01 -2.743936e-01 -1.441637e-01 -5.502685e-02 3.148063e-01 < Electronic dipole moment: 23 -5.171813e-02 -2.396415e-02 -3.606739e-02 6.745296e-02 -1.314544e-01 -6.091081e-02 -9.167419e-02 1.714484e-01 < Electronic dipole moment: 24 -5.787349e-02 -4.802464e-02 -2.267178e-02 7.854754e-02 -1.470998e-01 -1.220665e-01 -5.762594e-02 1.996480e-01 < Electronic dipole moment: 25 -4.780922e-02 -1.241845e-01 4.355661e-03 1.331408e-01 -1.215189e-01 -3.156456e-01 1.107099e-02 3.384103e-01 < Electronic dipole moment: 26 -3.292109e-02 -5.572547e-02 -2.431432e-02 6.913981e-02 -8.367709e-02 -1.416401e-01 -6.180085e-02 1.757359e-01 < Electronic dipole moment: 27 -2.410746e-02 -1.326888e-01 2.578161e-03 1.348856e-01 -6.127506e-02 -3.372614e-01 6.553033e-03 3.428452e-01 < Electronic dipole moment: 28 6.321316e-02 7.857190e-02 3.859328e-02 1.079763e-01 1.606719e-01 1.997099e-01 9.809436e-02 2.744485e-01 < Electronic dipole moment: 29 6.691847e-02 6.553044e-02 1.940508e-02 9.564977e-02 1.700898e-01 1.665618e-01 4.932281e-02 2.431175e-01 < Electronic dipole moment: 30 3.598201e-02 2.992273e-02 1.396503e-02 4.883745e-02 9.145716e-02 7.605601e-02 3.549558e-02 1.241324e-01 < Electronic dipole moment: 31 -4.135181e-02 -2.162609e-02 6.120222e-03 4.706503e-02 -1.051058e-01 -5.496804e-02 1.555606e-02 1.196274e-01 < Electronic dipole moment: 32 -2.133025e-03 5.819706e-03 -8.900752e-03 1.084630e-02 -5.421611e-03 1.479222e-02 -2.262346e-02 2.756854e-02 < Electronic dipole moment: 33 1.402871e-02 -9.990558e-03 3.050776e-03 1.749066e-02 3.565744e-02 -2.539347e-02 7.754301e-03 4.445684e-02 < Electronic dipole moment: 34 5.372608e-03 -1.815789e-03 3.481258e-03 6.654409e-03 1.365581e-02 -4.615275e-03 8.848478e-03 1.691382e-02 < Electronic dipole moment: 35 4.164473e-03 -4.746851e-03 6.429115e-03 9.011601e-03 1.058504e-02 -1.206529e-02 1.634118e-02 2.290521e-02 < Electronic dipole moment: 36 -5.178806e-02 -5.133533e-02 -4.138948e-02 8.384753e-02 -1.316322e-01 -1.304814e-01 -1.052016e-01 2.131192e-01 < Electronic dipole moment: 37 -1.182082e-02 -3.944906e-02 -4.045067e-02 5.772536e-02 -3.004554e-02 -1.002695e-01 -1.028154e-01 1.467232e-01 < Electronic dipole moment: 38 5.926581e-03 -1.813847e-01 1.434943e-02 1.820479e-01 1.506387e-02 -4.610341e-01 3.647262e-02 4.627198e-01 < Electronic dipole moment: 39 1.620838e-01 1.375038e-01 4.259397e-02 2.167780e-01 4.119760e-01 3.494998e-01 1.082631e-01 5.509948e-01 < Electronic dipole moment: 40 8.792613e-02 -1.300660e-02 7.109672e-03 8.916683e-02 2.234860e-01 -3.305947e-02 1.807099e-02 2.266395e-01 < Electronic dipole moment: 41 2.641839e-02 -2.368042e-02 3.404919e-03 3.564108e-02 6.714885e-02 -6.018964e-02 8.654443e-03 9.059062e-02 < Electronic dipole moment: 42 2.659697e-02 -1.575443e-02 3.425501e-03 3.110201e-02 6.760276e-02 -4.004377e-02 8.706758e-03 7.905343e-02 < Electronic dipole moment: 43 -8.630156e-02 -7.350930e-02 -4.165947e-02 1.207770e-01 -2.193567e-01 -1.868420e-01 -1.058878e-01 3.069846e-01 < Electronic dipole moment: 44 -6.660450e-02 -6.531003e-02 -5.332925e-02 1.074503e-01 -1.692918e-01 -1.660016e-01 -1.355495e-01 2.731115e-01 < Electronic dipole moment: 45 -4.484765e-02 -2.046326e-01 3.062849e-03 2.095118e-01 -1.139914e-01 -5.201243e-01 7.784987e-03 5.325260e-01 < Electronic dipole moment: 46 1.092502e-01 1.092179e-01 3.103368e-02 1.575666e-01 2.776863e-01 2.776043e-01 7.887977e-02 4.004945e-01 < Electronic dipole moment: 47 -5.014020e-02 -5.668762e-02 -2.188948e-02 7.878246e-02 -1.274437e-01 -1.440856e-01 -5.563752e-02 2.002451e-01 < Electronic dipole moment: 48 3.555586e-02 -3.914743e-02 -4.602355e-03 5.308410e-02 9.037399e-02 -9.950286e-02 -1.169802e-02 1.349264e-01 < Electronic dipole moment: 49 -2.659599e-02 -3.933526e-02 -8.875955e-03 4.830520e-02 -6.760029e-02 -9.998029e-02 -2.256043e-02 1.227796e-01 > Electronic dipole moment: 0 1.000548e-02 -2.131057e-02 4.600531e-04 2.354701e-02 2.543140e-02 -5.416608e-02 1.169339e-03 5.985055e-02 > Electronic dipole moment: 1 2.181789e-03 -7.058156e-02 -2.057479e-03 7.064524e-02 5.545555e-03 -1.794005e-01 -5.229591e-03 1.795623e-01 > Electronic dipole moment: 2 -9.936823e-03 -2.683115e-02 -2.073356e-02 3.533457e-02 -2.525689e-02 -6.819800e-02 -5.269946e-02 8.981153e-02 > Electronic dipole moment: 3 -6.285919e-02 -3.949727e-02 -2.542596e-02 7.847160e-02 -1.597722e-01 -1.003921e-01 -6.462635e-02 1.994549e-01 > Electronic dipole moment: 4 1.317827e-01 9.631574e-02 3.609307e-02 1.671709e-01 3.349584e-01 2.448103e-01 9.173945e-02 4.249062e-01 > Electronic dipole moment: 5 8.860003e-02 5.146265e-02 2.217509e-02 1.048337e-01 2.251989e-01 1.308050e-01 5.636347e-02 2.664607e-01 > Electronic dipole moment: 6 4.327599e-02 4.091981e-02 1.889912e-02 6.248535e-02 1.099966e-01 1.040078e-01 4.803678e-02 1.588220e-01 > Electronic dipole moment: 7 8.037933e-03 -1.013712e-01 4.569504e-03 1.017920e-01 2.043039e-02 -2.576599e-01 1.161452e-02 2.587294e-01 > Electronic dipole moment: 8 -7.312231e-02 -5.374719e-02 -3.929484e-02 9.889245e-02 -1.858584e-01 -1.366118e-01 -9.987753e-02 2.513596e-01 > Electronic dipole moment: 9 4.605915e-02 -4.841249e-03 9.440882e-03 4.726535e-02 1.170707e-01 -1.230523e-02 2.399633e-02 1.201366e-01 > Electronic dipole moment: 10 -8.078491e-03 -2.044093e-02 8.450411e-03 2.354789e-02 -2.053348e-02 -5.195567e-02 2.147881e-02 5.985277e-02 > Electronic dipole moment: 11 -1.851843e-02 -9.000902e-02 -5.276265e-03 9.204561e-02 -4.706916e-02 -2.287801e-01 -1.341093e-02 2.339566e-01 > Electronic dipole moment: 12 4.254409e-03 -7.220496e-02 -3.292507e-03 7.240509e-02 1.081363e-02 -1.835267e-01 -8.368721e-03 1.840354e-01 > Electronic dipole moment: 13 4.545097e-02 -9.671999e-03 1.136324e-02 4.783787e-02 1.155249e-01 -2.458378e-02 2.888247e-02 1.215918e-01 > Electronic dipole moment: 14 7.250303e-02 3.047588e-02 2.139982e-02 8.150718e-02 1.842844e-01 7.746197e-02 5.439293e-02 2.071706e-01 > Electronic dipole moment: 15 7.455509e-02 1.954894e-02 2.028756e-02 7.970073e-02 1.895002e-01 4.968846e-02 5.156583e-02 2.025791e-01 > Electronic dipole moment: 16 -3.733645e-02 -4.320202e-02 -3.924958e-02 6.928892e-02 -9.489982e-02 -1.098086e-01 -9.976250e-02 1.761149e-01 > Electronic dipole moment: 17 -2.942121e-02 -1.738416e-01 6.532026e-03 1.764347e-01 -7.478127e-02 -4.418614e-01 1.660276e-02 4.484523e-01 > Electronic dipole moment: 18 1.235839e-01 1.232016e-01 3.349399e-02 1.776892e-01 3.141191e-01 3.131472e-01 8.513324e-02 4.516411e-01 > Electronic dipole moment: 19 5.862112e-02 -1.467155e-02 2.474129e-03 6.047984e-02 1.490001e-01 -3.729137e-02 6.288610e-03 1.537245e-01 > Electronic dipole moment: 20 -4.013768e-03 -1.612325e-02 -1.686185e-03 1.670068e-02 -1.020198e-02 -4.098123e-02 -4.285856e-03 4.244891e-02 > Electronic dipole moment: 21 -1.762372e-02 -3.968341e-02 -7.870494e-03 4.412837e-02 -4.479503e-02 -1.008652e-01 -2.000481e-02 1.121632e-01 > Electronic dipole moment: 22 -1.082403e-01 -5.678441e-02 -2.126014e-02 1.240662e-01 -2.751194e-01 -1.443316e-01 -5.403790e-02 3.153448e-01 > Electronic dipole moment: 23 -5.175787e-02 -2.393086e-02 -3.556557e-02 6.720471e-02 -1.315554e-01 -6.082620e-02 -9.039869e-02 1.708174e-01 > Electronic dipole moment: 24 -5.909253e-02 -4.816161e-02 -2.122360e-02 7.913222e-02 -1.501982e-01 -1.224146e-01 -5.394501e-02 2.011341e-01 > Electronic dipole moment: 25 -4.887666e-02 -1.254066e-01 4.837094e-03 1.346817e-01 -1.242321e-01 -3.187520e-01 1.229467e-02 3.423267e-01 > Electronic dipole moment: 26 -3.399287e-02 -5.598833e-02 -2.310625e-02 6.945579e-02 -8.640127e-02 -1.423082e-01 -5.873024e-02 1.765390e-01 > Electronic dipole moment: 27 -2.515023e-02 -1.344611e-01 2.757780e-03 1.368207e-01 -6.392553e-02 -3.417660e-01 7.009580e-03 3.477637e-01 > Electronic dipole moment: 28 6.342375e-02 7.978423e-02 3.710148e-02 1.084648e-01 1.612071e-01 2.027913e-01 9.430258e-02 2.756901e-01 > Electronic dipole moment: 29 6.702420e-02 6.629807e-02 1.832045e-02 9.603810e-02 1.703585e-01 1.685129e-01 4.656596e-02 2.441045e-01 > Electronic dipole moment: 30 3.649303e-02 3.083966e-02 1.329927e-02 4.959533e-02 9.275605e-02 7.838662e-02 3.380338e-02 1.260588e-01 > Electronic dipole moment: 31 -4.200000e-02 -2.189844e-02 6.112877e-03 4.775886e-02 -1.067534e-01 -5.566029e-02 1.553739e-02 1.213909e-01 > Electronic dipole moment: 32 -2.133459e-03 5.888529e-03 -8.676073e-03 1.070050e-02 -5.422712e-03 1.496715e-02 -2.205238e-02 2.719796e-02 > Electronic dipole moment: 33 1.377534e-02 -9.873323e-03 2.673469e-03 1.715779e-02 3.501342e-02 -2.509549e-02 6.795281e-03 4.361077e-02 > Electronic dipole moment: 34 5.044924e-03 -1.574332e-03 3.160802e-03 6.157958e-03 1.282292e-02 -4.001554e-03 8.033958e-03 1.565197e-02 > Electronic dipole moment: 35 3.947544e-03 -4.505300e-03 6.013793e-03 8.488023e-03 1.003366e-02 -1.145133e-02 1.528554e-02 2.157441e-02 > Electronic dipole moment: 36 -5.168085e-02 -5.139809e-02 -4.068819e-02 8.347576e-02 -1.313596e-01 -1.306409e-01 -1.034191e-01 2.121743e-01 > Electronic dipole moment: 37 -1.297183e-02 -3.962267e-02 -3.817886e-02 5.653185e-02 -3.297112e-02 -1.007108e-01 -9.704101e-02 1.436897e-01 > Electronic dipole moment: 38 5.056471e-03 -1.833609e-01 1.454029e-02 1.840060e-01 1.285227e-02 -4.660570e-01 3.695774e-02 4.676966e-01 > Electronic dipole moment: 39 1.627265e-01 1.389760e-01 4.084218e-02 2.178585e-01 4.136097e-01 3.532418e-01 1.038105e-01 5.537413e-01 > Electronic dipole moment: 40 8.820459e-02 -1.303672e-02 6.581771e-03 8.940540e-02 2.241937e-01 -3.313603e-02 1.672920e-02 2.272459e-01 > Electronic dipole moment: 41 2.643057e-02 -2.397787e-02 3.931507e-03 3.590223e-02 6.717982e-02 -6.094568e-02 9.992896e-03 9.125438e-02 > Electronic dipole moment: 42 2.627513e-02 -1.563091e-02 3.517969e-03 3.077473e-02 6.678474e-02 -3.972982e-02 8.941788e-03 7.822158e-02 > Electronic dipole moment: 43 -8.664785e-02 -7.368499e-02 -4.093003e-02 1.208826e-01 -2.202369e-01 -1.872886e-01 -1.040338e-01 3.072529e-01 > Electronic dipole moment: 44 -6.818515e-02 -6.550496e-02 -5.099002e-02 1.074248e-01 -1.733094e-01 -1.664970e-01 -1.296037e-01 2.730468e-01 > Electronic dipole moment: 45 -4.603851e-02 -2.064945e-01 3.274911e-03 2.115898e-01 -1.170182e-01 -5.248569e-01 8.323994e-03 5.378079e-01 > Electronic dipole moment: 46 1.094507e-01 1.105600e-01 2.931712e-02 1.583113e-01 2.781961e-01 2.810156e-01 7.451671e-02 4.023873e-01 > Electronic dipole moment: 47 -5.046706e-02 -5.690543e-02 -2.125688e-02 7.897473e-02 -1.282745e-01 -1.446392e-01 -5.402960e-02 2.007338e-01 > Electronic dipole moment: 48 3.546843e-02 -3.919242e-02 -5.121635e-03 5.310637e-02 9.015179e-02 -9.961721e-02 -1.301790e-02 1.349830e-01 > Electronic dipole moment: 49 -2.731840e-02 -3.920548e-02 -8.747328e-03 4.857860e-02 -6.943645e-02 -9.965042e-02 -2.223350e-02 1.234745e-01 < Transition dipole moment: 0 -> 1 -1.128250e-01 -1.551858e-01 -2.547975e-02 1.935493e-01 -2.867727e-01 -3.944431e-01 -6.476307e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 3.476028e-02 6.415532e-02 1.359962e+00 1.361918e+00 8.835183e-02 1.630666e-01 3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095107e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 -1.674021e-03 -8.951250e-02 -1.309264e-01 1.586096e-01 -4.254938e-03 -2.275181e-01 -3.327817e-01 4.031454e-01 < Transition dipole moment: 0 -> 5 -2.046740e-02 -1.356544e-02 -1.933175e-02 3.125144e-02 -5.202295e-02 -3.447992e-02 -4.913643e-02 7.943325e-02 < Transition dipole moment: 0 -> 6 -2.221650e-03 2.318029e-03 1.808147e-02 1.836433e-02 -5.646871e-03 5.891844e-03 4.595853e-02 4.667748e-02 < Transition dipole moment: 0 -> 7 -5.915301e-02 -5.959631e-03 1.577132e-01 1.685469e-01 -1.503520e-01 -1.514788e-02 4.008670e-01 4.284035e-01 < Transition dipole moment: 0 -> 8 -1.548562e+00 2.488989e-01 5.170244e-02 1.569289e+00 -3.936052e+00 6.326381e-01 1.314145e-01 3.988735e+00 < Transition dipole moment: 0 -> 9 5.798690e-02 2.796983e-02 6.841006e-01 6.871233e-01 1.473880e-01 7.109223e-02 1.738811e+00 1.746494e+00 < Transition dipole moment: 0 -> 10 -1.561625e-01 -6.354365e-01 2.318969e-02 6.547549e-01 -3.969256e-01 -1.615119e+00 5.894232e-02 1.664221e+00 < Transition dipole moment: 0 -> 11 4.326058e-02 1.158322e-01 -2.539441e-02 1.262278e-01 1.099575e-01 2.944161e-01 -6.454616e-02 3.208391e-01 < Transition dipole moment: 0 -> 12 -1.832154e-02 -1.977205e-02 -2.394222e-01 2.409349e-01 -4.656872e-02 -5.025554e-02 -6.085507e-01 6.123955e-01 < Transition dipole moment: 0 -> 13 1.259169e-03 3.501768e-03 -3.625998e-02 3.645043e-02 3.200488e-03 8.900608e-03 -9.216369e-02 9.264777e-02 < Transition dipole moment: 0 -> 14 -4.024293e-03 7.673017e-03 -4.169786e-03 9.615469e-03 -1.022874e-02 1.950287e-02 -1.059854e-02 2.444009e-02 < Transition dipole moment: 0 -> 15 -2.385197e-03 -1.751777e-03 2.156665e-03 3.661843e-03 -6.062568e-03 -4.452573e-03 5.481697e-03 9.307478e-03 < Transition dipole moment: 0 -> 16 7.362457e-03 -3.644459e-02 -6.125807e-01 6.137080e-01 1.871350e-02 -9.263293e-02 -1.557025e+00 1.559890e+00 < Transition dipole moment: 0 -> 17 -4.991116e-03 -6.670049e-01 4.837969e-02 6.687757e-01 -1.268615e-02 -1.695358e+00 1.229689e-01 1.699859e+00 < Transition dipole moment: 0 -> 18 4.103739e-03 6.141083e-02 1.724333e-02 6.391763e-02 1.043067e-02 1.560908e-01 4.382818e-02 1.624624e-01 < Transition dipole moment: 0 -> 19 -2.276612e-03 -2.429034e-02 -2.674120e-02 3.619801e-02 -5.786572e-03 -6.173990e-02 -6.796938e-02 9.200617e-02 < Transition dipole moment: 0 -> 20 -1.271020e-02 1.714671e-02 -1.330947e-02 2.515354e-02 -3.230611e-02 4.358259e-02 -3.382931e-02 6.393394e-02 < Transition dipole moment: 0 -> 21 4.026847e-01 6.132435e-02 1.867527e-02 4.077553e-01 1.023523e+00 1.558710e-01 4.746782e-02 1.036411e+00 < Transition dipole moment: 0 -> 22 -8.587397e-03 -2.055756e-03 -4.242411e-03 9.796304e-03 -2.182699e-02 -5.225212e-03 -1.078313e-02 2.489973e-02 < Transition dipole moment: 0 -> 23 1.364593e-02 -1.117505e-03 2.461587e-04 1.369383e-02 3.468451e-02 -2.840416e-03 6.256732e-04 3.480625e-02 < Transition dipole moment: 0 -> 24 -2.450735e-03 5.294219e-03 1.693167e-02 1.790855e-02 -6.229149e-03 1.345657e-02 4.303601e-02 4.551900e-02 < Transition dipole moment: 0 -> 25 -1.092205e-03 1.534735e-02 -3.836906e-02 4.133907e-02 -2.776108e-03 3.900908e-02 -9.752444e-02 1.050735e-01 < Transition dipole moment: 0 -> 26 -1.979493e-03 4.305284e-04 2.337641e-03 3.093269e-03 -5.031370e-03 1.094294e-03 5.941691e-03 7.862306e-03 < Transition dipole moment: 0 -> 27 3.162035e-03 4.615029e-02 -1.393357e-01 1.468138e-01 8.037093e-03 1.173024e-01 -3.541562e-01 3.731636e-01 < Transition dipole moment: 0 -> 28 -1.920761e-02 8.817437e-02 7.449816e-01 7.504274e-01 -4.882089e-02 2.241169e-01 1.893555e+00 1.907397e+00 < Transition dipole moment: 0 -> 29 -9.461797e-02 6.251761e-01 -8.042798e-02 6.373903e-01 -2.404950e-01 1.589039e+00 -2.044276e-01 1.620085e+00 < Transition dipole moment: 0 -> 30 1.239718e-01 3.135916e-01 1.554718e-02 3.375654e-01 3.151050e-01 7.970704e-01 3.951699e-02 8.580058e-01 < Transition dipole moment: 0 -> 31 4.191827e-02 1.214513e-01 6.349772e-02 1.433161e-01 1.065456e-01 3.086984e-01 1.613951e-01 3.642733e-01 < Transition dipole moment: 0 -> 32 1.068397e-02 -2.835452e-03 1.962782e-02 2.252639e-02 2.715594e-02 -7.207002e-03 4.988895e-02 5.725638e-02 < Transition dipole moment: 0 -> 33 -5.020197e-03 -4.479592e-02 1.036823e-01 1.130570e-01 -1.276007e-02 -1.138599e-01 2.635342e-01 2.873624e-01 < Transition dipole moment: 0 -> 34 3.289110e-02 3.173657e-01 -1.379193e-01 3.475983e-01 8.360085e-02 8.066634e-01 -3.505559e-01 8.835069e-01 < Transition dipole moment: 0 -> 35 -1.469095e-02 -1.457852e-01 -2.673199e-01 3.048427e-01 -3.734068e-02 -3.705491e-01 -6.794595e-01 7.748331e-01 < Transition dipole moment: 0 -> 36 3.928085e-02 4.790355e-04 1.026374e-03 3.929718e-02 9.984198e-02 1.217587e-03 2.608784e-03 9.988348e-02 < Transition dipole moment: 0 -> 37 2.733550e-02 4.382627e-04 5.763314e-03 2.793989e-02 6.947994e-02 1.113953e-03 1.464889e-02 7.101614e-02 < Transition dipole moment: 0 -> 38 5.631765e-02 1.280005e-03 6.608271e-04 5.633607e-02 1.431452e-01 3.253448e-03 1.679655e-03 1.431920e-01 < Transition dipole moment: 0 -> 39 1.083355e+00 -2.028001e-02 -2.589675e-03 1.083548e+00 2.753614e+00 -5.154664e-02 -6.582300e-03 2.754104e+00 < Transition dipole moment: 0 -> 40 2.776782e-02 3.667629e-04 7.721711e-03 2.882379e-02 7.057877e-02 9.322185e-04 1.962664e-02 7.326279e-02 < Transition dipole moment: 0 -> 41 1.648520e-03 4.651278e-03 2.593511e-03 5.574792e-03 4.190121e-03 1.182237e-02 6.592048e-03 1.416971e-02 < Transition dipole moment: 0 -> 42 7.976141e-02 -5.749463e-03 3.201824e-04 7.996900e-02 2.027333e-01 -1.461368e-02 8.138226e-04 2.032610e-01 < Transition dipole moment: 0 -> 43 1.040425e+00 -1.203624e-02 2.950405e-03 1.040499e+00 2.644497e+00 -3.059307e-02 7.499182e-03 2.644684e+00 < Transition dipole moment: 0 -> 44 -3.726261e-02 -1.803870e-02 -2.384660e-01 2.420329e-01 -9.471213e-02 -4.584980e-02 -6.061203e-01 6.151865e-01 < Transition dipole moment: 0 -> 45 -1.538158e-01 -2.241877e-01 1.364402e-02 2.722235e-01 -3.909609e-01 -5.698285e-01 3.467964e-02 6.919231e-01 < Transition dipole moment: 0 -> 46 3.788858e-02 4.095288e-03 4.119091e-03 3.833122e-02 9.630317e-02 1.040919e-02 1.046969e-02 9.742826e-02 < Transition dipole moment: 0 -> 47 -7.926533e-01 3.545097e-02 4.876077e-03 7.934607e-01 -2.014724e+00 9.010741e-02 1.239375e-02 2.016776e+00 < Transition dipole moment: 0 -> 48 2.633402e-03 -4.417689e-03 -6.925360e-03 8.626204e-03 6.693442e-03 -1.122865e-02 -1.760251e-02 2.192563e-02 < Transition dipole moment: 0 -> 49 -7.760206e-04 4.991623e-03 -3.460662e-03 6.123291e-03 -1.972448e-03 1.268744e-02 -8.796128e-03 1.556386e-02 > Transition dipole moment: 0 -> 1 -1.125981e-01 -1.552031e-01 -2.519101e-02 1.933932e-01 -2.861958e-01 -3.944870e-01 -6.402917e-02 4.915565e-01 > Transition dipole moment: 0 -> 2 3.437142e-02 6.197576e-02 1.359917e+00 1.361762e+00 8.736345e-02 1.575267e-01 3.456565e+00 3.461255e+00 > Transition dipole moment: 0 -> 3 1.613120e-01 1.345943e+00 -7.051949e-02 1.357408e+00 4.100143e-01 3.421047e+00 -1.792427e-01 3.450189e+00 > Transition dipole moment: 0 -> 4 -1.764595e-03 -8.823532e-02 -1.313053e-01 1.582077e-01 -4.485155e-03 -2.242719e-01 -3.337448e-01 4.021239e-01 > Transition dipole moment: 0 -> 5 -2.067752e-02 -1.256721e-02 -1.991767e-02 3.134020e-02 -5.255702e-02 -3.194266e-02 -5.062569e-02 7.965886e-02 > Transition dipole moment: 0 -> 6 -2.372500e-03 2.275496e-03 1.795542e-02 1.825387e-02 -6.030295e-03 5.783734e-03 4.563813e-02 4.639672e-02 > Transition dipole moment: 0 -> 7 -5.966899e-02 -5.804026e-03 1.581233e-01 1.691066e-01 -1.516635e-01 -1.475237e-02 4.019093e-01 4.298262e-01 > Transition dipole moment: 0 -> 8 -1.548570e+00 2.490463e-01 5.124598e-02 1.569305e+00 -3.936072e+00 6.330127e-01 1.302543e-01 3.988776e+00 > Transition dipole moment: 0 -> 9 5.727363e-02 2.692963e-02 6.841150e-01 6.870362e-01 1.455751e-01 6.844832e-02 1.738847e+00 1.746272e+00 > Transition dipole moment: 0 -> 10 -1.562202e-01 -6.355738e-01 2.197997e-02 6.548602e-01 -3.970721e-01 -1.615468e+00 5.586752e-02 1.664489e+00 > Transition dipole moment: 0 -> 11 4.314555e-02 1.154762e-01 -2.556931e-02 1.258972e-01 1.096651e-01 2.935114e-01 -6.499071e-02 3.199987e-01 > Transition dipole moment: 0 -> 12 -1.833562e-02 -1.952758e-02 -2.394515e-01 2.409451e-01 -4.660450e-02 -4.963416e-02 -6.086251e-01 6.124214e-01 > Transition dipole moment: 0 -> 13 1.228074e-03 3.714704e-03 -3.672999e-02 3.693777e-02 3.121453e-03 9.441837e-03 -9.335833e-02 9.388647e-02 > Transition dipole moment: 0 -> 14 -4.007595e-03 7.625826e-03 -4.119994e-03 9.549262e-03 -1.018629e-02 1.938292e-02 -1.047198e-02 2.427181e-02 > Transition dipole moment: 0 -> 15 -2.411151e-03 -1.740195e-03 2.141143e-03 3.664208e-03 -6.128535e-03 -4.423136e-03 5.442243e-03 9.313489e-03 > Transition dipole moment: 0 -> 16 7.444637e-03 -3.570352e-02 -6.125323e-01 6.136171e-01 1.892238e-02 -9.074932e-02 -1.556902e+00 1.559659e+00 > Transition dipole moment: 0 -> 17 -5.089105e-03 -6.669869e-01 4.750430e-02 6.686958e-01 -1.293522e-02 -1.695312e+00 1.207439e-01 1.699656e+00 > Transition dipole moment: 0 -> 18 4.231775e-03 6.206498e-02 1.678621e-02 6.443405e-02 1.075610e-02 1.577535e-01 4.266631e-02 1.637750e-01 > Transition dipole moment: 0 -> 19 -1.686400e-03 -2.335338e-02 -2.701643e-02 3.575069e-02 -4.286403e-03 -5.935838e-02 -6.866893e-02 9.086920e-02 > Transition dipole moment: 0 -> 20 -1.311400e-02 1.707093e-02 -1.312212e-02 2.521078e-02 -3.333246e-02 4.338999e-02 -3.335311e-02 6.407944e-02 > Transition dipole moment: 0 -> 21 4.026483e-01 6.131144e-02 1.868962e-02 4.077181e-01 1.023430e+00 1.558382e-01 4.750430e-02 1.036316e+00 > Transition dipole moment: 0 -> 22 -8.592935e-03 -1.967938e-03 -4.312454e-03 9.813693e-03 -2.184107e-02 -5.002001e-03 -1.096117e-02 2.494392e-02 > Transition dipole moment: 0 -> 23 1.362614e-02 -1.119190e-03 1.861683e-04 1.367329e-02 3.463420e-02 -2.844697e-03 4.731927e-04 3.475405e-02 > Transition dipole moment: 0 -> 24 -2.456280e-03 5.413968e-03 1.592420e-02 1.699778e-02 -6.243242e-03 1.376094e-02 4.047528e-02 4.320405e-02 > Transition dipole moment: 0 -> 25 -1.060056e-03 1.517322e-02 -3.802160e-02 4.095110e-02 -2.694394e-03 3.856650e-02 -9.664128e-02 1.040873e-01 > Transition dipole moment: 0 -> 26 -1.883199e-03 -3.849017e-04 3.320313e-03 3.836544e-03 -4.786616e-03 -9.783229e-04 8.439397e-03 9.751524e-03 > Transition dipole moment: 0 -> 27 3.039288e-03 4.752230e-02 -1.366363e-01 1.446966e-01 7.725100e-03 1.207897e-01 -3.472950e-01 3.677820e-01 > Transition dipole moment: 0 -> 28 -1.906798e-02 8.689099e-02 7.455572e-01 7.508456e-01 -4.846599e-02 2.208549e-01 1.895018e+00 1.908460e+00 > Transition dipole moment: 0 -> 29 -9.478154e-02 6.250570e-01 -7.911655e-02 6.371336e-01 -2.409107e-01 1.588737e+00 -2.010943e-01 1.619432e+00 > Transition dipole moment: 0 -> 30 1.241543e-01 3.146944e-01 1.639047e-02 3.386968e-01 3.155688e-01 7.998736e-01 4.166044e-02 8.608816e-01 > Transition dipole moment: 0 -> 31 4.109170e-02 1.197839e-01 6.369425e-02 1.417521e-01 1.044447e-01 3.044603e-01 1.618947e-01 3.602980e-01 > Transition dipole moment: 0 -> 32 1.074014e-02 -3.064983e-03 1.862842e-02 2.172010e-02 2.729872e-02 -7.790410e-03 4.734873e-02 5.520700e-02 > Transition dipole moment: 0 -> 33 -5.024398e-03 -4.495234e-02 1.036751e-01 1.131127e-01 -1.277075e-02 -1.142575e-01 2.635158e-01 2.875038e-01 > Transition dipole moment: 0 -> 34 3.293073e-02 3.171514e-01 -1.381970e-01 3.475167e-01 8.370157e-02 8.061186e-01 -3.512619e-01 8.832996e-01 > Transition dipole moment: 0 -> 35 -1.468694e-02 -1.459079e-01 -2.672099e-01 3.048048e-01 -3.733047e-02 -3.708609e-01 -6.791800e-01 7.747366e-01 > Transition dipole moment: 0 -> 36 3.950154e-02 4.906161e-04 1.004245e-03 3.951735e-02 1.004029e-01 1.247022e-03 2.552537e-03 1.004431e-01 > Transition dipole moment: 0 -> 37 2.646212e-02 4.284482e-04 5.790985e-03 2.709175e-02 6.726001e-02 1.089007e-03 1.471922e-02 6.886037e-02 > Transition dipole moment: 0 -> 38 5.702469e-02 1.280265e-03 6.450445e-04 5.704271e-02 1.449423e-01 3.254110e-03 1.639540e-03 1.449881e-01 > Transition dipole moment: 0 -> 39 1.083381e+00 -2.025259e-02 -2.615147e-03 1.083574e+00 2.753681e+00 -5.147695e-02 -6.647043e-03 2.754170e+00 > Transition dipole moment: 0 -> 40 2.767551e-02 3.685229e-04 7.754261e-03 2.874366e-02 7.034414e-02 9.366920e-04 1.970937e-02 7.305911e-02 > Transition dipole moment: 0 -> 41 1.004118e-03 4.681559e-03 2.576428e-03 5.437208e-03 2.552213e-03 1.189934e-02 6.548628e-03 1.382001e-02 > Transition dipole moment: 0 -> 42 7.976344e-02 -5.718084e-03 3.232953e-04 7.996879e-02 2.027385e-01 -1.453392e-02 8.217349e-04 2.032604e-01 > Transition dipole moment: 0 -> 43 1.040409e+00 -1.203774e-02 2.957810e-03 1.040483e+00 2.644457e+00 -3.059690e-02 7.518005e-03 2.644645e+00 > Transition dipole moment: 0 -> 44 -3.697192e-02 -1.779070e-02 -2.384445e-01 2.419488e-01 -9.397326e-02 -4.521945e-02 -6.060656e-01 6.149726e-01 > Transition dipole moment: 0 -> 45 -1.539180e-01 -2.241961e-01 1.334485e-02 2.722733e-01 -3.912207e-01 -5.698498e-01 3.391922e-02 6.920498e-01 > Transition dipole moment: 0 -> 46 3.801943e-02 4.227204e-03 3.889113e-03 3.845089e-02 9.663576e-02 1.074448e-02 9.885141e-03 9.773244e-02 > Transition dipole moment: 0 -> 47 -7.926918e-01 3.542438e-02 4.877163e-03 7.934979e-01 -2.014822e+00 9.003981e-02 1.239652e-02 2.016871e+00 > Transition dipole moment: 0 -> 48 4.146159e-03 -4.404354e-03 -6.940015e-03 9.206127e-03 1.053849e-02 -1.119475e-02 -1.763976e-02 2.339964e-02 > Transition dipole moment: 0 -> 49 -1.262784e-03 5.040853e-03 -3.426359e-03 6.224529e-03 -3.209677e-03 1.281257e-02 -8.708939e-03 1.582118e-02 < Core kinetic: 4.078703e-05 1.109880e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 4.008441e-05 1.090761e-03 > Core repulsion: 2.185458e+01 5.946980e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885110e-07 -5.129687e-06 > (inc. core rep.): -1.185674e+01 -3.226410e+02 > Total: -1.185670e+01 -3.226399e+02 > Error: 3.787648e-02 1.030680e+00 < Atom coordinates: 0 C 1.176787e-04 3.773446e-02 -1.146954e-05 6.227290e-05 1.996822e-02 -6.069419e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 4 H -6.994238e-01 -9.841134e-01 1.703694e+00 -3.701191e-01 -5.207704e-01 9.015561e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.798942e-06 1.860159e+00 -1.040234e+00 9.519593e-07 > Atom coordinates: 0 C 9.687235e-05 3.776725e-02 -7.372502e-05 5.126264e-05 1.998557e-02 -3.901360e-05 > Atom coordinates: 1 C 2.822771e+00 -2.831311e-02 3.779624e-03 1.493746e+00 -1.498265e-02 2.000091e-03 > Atom coordinates: 2 H -6.617789e-01 1.967668e+00 2.007181e-03 -3.501983e-01 1.041245e+00 1.062154e-03 > Atom coordinates: 3 H -6.957599e-01 -9.834735e-01 -1.738109e+00 -3.681803e-01 -5.204318e-01 -9.197678e-01 > Atom coordinates: 4 H -6.994079e-01 -9.842434e-01 1.703894e+00 -3.701107e-01 -5.208392e-01 9.016616e-01 > Atom coordinates: 5 H 3.499715e+00 9.824556e-01 -1.701743e+00 1.851969e+00 5.198931e-01 -9.005238e-01 > Atom coordinates: 6 H 3.458529e+00 9.902969e-01 1.719617e+00 1.830175e+00 5.240425e-01 9.099819e-01 > Atom coordinates: 7 H 3.515222e+00 -1.965778e+00 -9.471640e-05 1.860175e+00 -1.040245e+00 -5.012176e-05 < Center of Mass: 1.409688e+00 4.008518e-03 9.965599e-04 7.459748e-01 2.121216e-03 5.273568e-04 > Center of Mass: 1.409688e+00 4.008513e-03 9.965689e-04 7.459748e-01 2.121214e-03 5.273615e-04 < Atom momenta: 0 C 5.979771e-03 -3.049033e-03 -5.825219e-04 4.982566e-01 -2.540566e-01 -4.853787e-02 < Atom momenta: 1 C -6.517215e-03 1.770033e-03 1.566562e-05 -5.430384e-01 1.474857e-01 1.305318e-03 < Atom momenta: 2 H -1.566901e-03 1.686439e-03 -3.220051e-05 -1.305599e-01 1.405204e-01 -2.683065e-03 < Atom momenta: 3 H -6.681397e-04 6.205445e-04 9.380292e-04 -5.567187e-02 5.170605e-02 7.816005e-02 < Atom momenta: 4 H -9.597799e-04 2.388504e-04 -3.535689e-04 -7.997240e-02 1.990190e-02 -2.946066e-02 < Atom momenta: 5 H 1.171455e-03 -9.528353e-05 -4.373664e-05 9.760999e-02 -7.939375e-03 -3.644298e-03 < Atom momenta: 6 H 1.281943e-03 -9.801870e-05 5.065449e-05 1.068162e-01 -8.167279e-03 4.220719e-03 < Atom momenta: 7 H 1.278865e-03 -1.073532e-03 7.678595e-06 1.065598e-01 -8.945067e-02 6.398089e-04 > Atom momenta: 0 C 5.267934e-03 -2.174411e-03 -2.267196e-03 4.389437e-01 -1.811800e-01 -1.889111e-01 > Atom momenta: 1 C -5.739529e-03 1.725899e-03 -3.442391e-05 -4.782388e-01 1.438083e-01 -2.868328e-03 > Atom momenta: 2 H -1.575352e-03 1.396035e-03 2.465989e-04 -1.312641e-01 1.163228e-01 2.054753e-02 > Atom momenta: 3 H -6.447323e-04 6.024389e-04 1.451478e-03 -5.372147e-02 5.019743e-02 1.209425e-01 > Atom momenta: 4 H -8.691695e-04 -2.508881e-05 5.107873e-05 -7.242241e-02 -2.090493e-03 4.256068e-03 > Atom momenta: 5 H 8.047228e-04 -5.638112e-04 8.485378e-04 6.705247e-02 -4.697883e-02 7.070330e-02 > Atom momenta: 6 H 1.377189e-03 1.867858e-04 -4.963490e-05 1.147524e-01 1.556368e-02 -4.135763e-03 > Atom momenta: 7 H 1.378937e-03 -1.147848e-03 -2.464390e-04 1.148981e-01 -9.564290e-02 -2.053421e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error: -1.769107e-07 -4.814023e-06 > Error: -1.769106e-07 -4.814022e-06 --------------------------------------------------- ---------- Test of PM3/CIS-singlet-force -------- ---------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.769128e-07 -4.814080e-06 > Error: -1.769128e-07 -4.814081e-06 < Error: -1.943798e-07 -5.289386e-06 > Error: -1.943799e-07 -5.289388e-06 < Error: -1.493853e-07 -4.065012e-06 > Error: -1.493853e-07 -4.065013e-06 < Error: -1.885590e-07 -5.130991e-06 > Error: -1.885590e-07 -5.130993e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 1 occ -8.274435e-01 -2.251606e+01 > Energy of MO: 1 occ -8.274436e-01 -2.251607e+01 < Energy of MO: 6 occ -4.364708e-01 -1.187707e+01 > Energy of MO: 6 occ -4.364709e-01 -1.187707e+01 < Energy of MO: 9 unocc 1.509535e-01 4.107686e+00 > Energy of MO: 9 unocc 1.509535e-01 4.107687e+00 < Energy of MO: 12 unocc 1.783152e-01 4.852242e+00 < Energy of MO: 13 unocc 1.840257e-01 5.007633e+00 > Energy of MO: 12 unocc 1.783152e-01 4.852243e+00 > Energy of MO: 13 unocc 1.840257e-01 5.007634e+00 < Core repulsion energy: 2.185487e+01 5.947059e+02 > Core repulsion energy: 2.185487e+01 5.947060e+02 < Total Dipole moment(SCF): -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 > Total Dipole moment(SCF): -1.755417e-02 -3.269160e-02 -1.363035e-02 3.953069e-02 -4.461825e-02 -8.309377e-02 -3.464490e-02 1.004770e-01 < Electronic Dipole moment(SCF): 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 > Electronic Dipole moment(SCF): 1.012939e-02 -2.136401e-02 5.105143e-04 2.364923e-02 2.574635e-02 -5.430191e-02 1.297598e-03 6.011036e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752806e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744385e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258093e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752805e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744386e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258090e-02 < Excitation energies: 1 2.692487e-01 7.326689e+00 6.091372e-01 (6 -> 8) < Excitation energies: 2 2.853613e-01 7.765139e+00 -8.574046e-01 (6 -> 7) < Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895937e-01 (5 -> 7) < Excitation energies: 4 2.934328e-01 7.984775e+00 -7.664853e-01 (6 -> 10) > Excitation energies: 1 2.692487e-01 7.326689e+00 6.091357e-01 (6 -> 8) > Excitation energies: 2 2.853613e-01 7.765140e+00 -8.574033e-01 (6 -> 7) > Excitation energies: 3 2.895797e-01 7.879927e+00 -7.895906e-01 (5 -> 7) > Excitation energies: 4 2.934328e-01 7.984776e+00 -7.664855e-01 (6 -> 10) < Total dipole moment: 0 -1.755280e-02 -3.269217e-02 -1.363068e-02 3.953067e-02 -4.461477e-02 -8.309522e-02 -3.464575e-02 1.004770e-01 < Total dipole moment: 1 -2.481385e-02 -8.190974e-02 -1.653884e-02 8.716918e-02 -6.307054e-02 -2.081938e-01 -4.203756e-02 2.215620e-01 < Total dipole moment: 2 -3.891686e-02 -3.846568e-02 -3.562744e-02 6.529506e-02 -9.891682e-02 -9.777003e-02 -9.055593e-02 1.659635e-01 < Total dipole moment: 3 -9.139062e-02 -5.146858e-02 -4.029953e-02 1.123624e-01 -2.322918e-01 -1.308201e-01 -1.024312e-01 2.855968e-01 < Total dipole moment: 4 1.042771e-01 8.517004e-02 2.358373e-02 1.366888e-01 2.650459e-01 2.164807e-01 5.994387e-02 3.474284e-01 > Total dipole moment: 0 -1.755417e-02 -3.269160e-02 -1.363035e-02 3.953069e-02 -4.461825e-02 -8.309377e-02 -3.464490e-02 1.004770e-01 > Total dipole moment: 1 -2.481518e-02 -8.190830e-02 -1.653771e-02 8.716799e-02 -6.307391e-02 -2.081902e-01 -4.203468e-02 2.215590e-01 > Total dipole moment: 2 -3.891939e-02 -3.846494e-02 -3.562788e-02 6.529637e-02 -9.892324e-02 -9.776815e-02 -9.055705e-02 1.659669e-01 > Total dipole moment: 3 -9.139294e-02 -5.146834e-02 -4.029965e-02 1.123642e-01 -2.322977e-01 -1.308195e-01 -1.024315e-01 2.856015e-01 > Total dipole moment: 4 1.042760e-01 8.516935e-02 2.358335e-02 1.366875e-01 2.650431e-01 2.164789e-01 5.994291e-02 3.474250e-01 < Electronic dipole moment: 0 1.013076e-02 -2.136458e-02 5.101794e-04 2.365032e-02 2.574983e-02 -5.430335e-02 1.296747e-03 6.011314e-02 < Electronic dipole moment: 1 2.869705e-03 -7.058215e-02 -2.397983e-03 7.068116e-02 7.294064e-03 -1.794020e-01 -6.095066e-03 1.796536e-01 < Electronic dipole moment: 2 -1.123331e-02 -2.713810e-02 -2.148658e-02 3.639143e-02 -2.855222e-02 -6.897817e-02 -5.461344e-02 9.249781e-02 < Electronic dipole moment: 3 -6.370706e-02 -4.014099e-02 -2.615867e-02 7.971301e-02 -1.619272e-01 -1.020282e-01 -6.648872e-02 2.026103e-01 < Electronic dipole moment: 4 1.319606e-01 9.649763e-02 3.772459e-02 1.677753e-01 3.354105e-01 2.452726e-01 9.588636e-02 4.264423e-01 > Electronic dipole moment: 0 1.012939e-02 -2.136401e-02 5.105143e-04 2.364923e-02 2.574635e-02 -5.430191e-02 1.297598e-03 6.011036e-02 > Electronic dipole moment: 1 2.868378e-03 -7.058071e-02 -2.396851e-03 7.067963e-02 7.290691e-03 -1.793983e-01 -6.092189e-03 1.796497e-01 > Electronic dipole moment: 2 -1.123583e-02 -2.713736e-02 -2.148702e-02 3.639192e-02 -2.855864e-02 -6.897629e-02 -5.461456e-02 9.249905e-02 > Electronic dipole moment: 3 -6.370938e-02 -4.014075e-02 -2.615879e-02 7.971479e-02 -1.619331e-01 -1.020276e-01 -6.648902e-02 2.026148e-01 > Electronic dipole moment: 4 1.319595e-01 9.649694e-02 3.772421e-02 1.677739e-01 3.354077e-01 2.452708e-01 9.588540e-02 4.264389e-01 < Transition dipole moment: 0 -> 1 1.118800e-01 1.561396e-01 2.572400e-02 1.938000e-01 2.843708e-01 3.968674e-01 6.538389e-02 4.925906e-01 < Transition dipole moment: 0 -> 2 -3.499928e-02 -6.456249e-02 -1.359875e+00 1.361857e+00 -8.895931e-02 -1.641015e-01 -3.456458e+00 3.461495e+00 < Transition dipole moment: 0 -> 3 1.620470e-01 1.345283e+00 -7.363024e-02 1.357007e+00 4.118824e-01 3.419370e+00 -1.871494e-01 3.449169e+00 < Transition dipole moment: 0 -> 4 1.745890e-03 9.046620e-02 1.316832e-01 1.597737e-01 4.437610e-03 2.299422e-01 3.347053e-01 4.061043e-01 > Transition dipole moment: 0 -> 1 1.118798e-01 1.561399e-01 2.572426e-02 1.938002e-01 2.843701e-01 3.968682e-01 6.538457e-02 4.925910e-01 > Transition dipole moment: 0 -> 2 -3.499952e-02 -6.456244e-02 -1.359875e+00 1.361857e+00 -8.895991e-02 -1.641014e-01 -3.456458e+00 3.461495e+00 > Transition dipole moment: 0 -> 3 1.620474e-01 1.345283e+00 -7.363015e-02 1.357007e+00 4.118835e-01 3.419369e+00 -1.871492e-01 3.449167e+00 > Transition dipole moment: 0 -> 4 1.746106e-03 9.046626e-02 1.316846e-01 1.597750e-01 4.438160e-03 2.299423e-01 3.347090e-01 4.061075e-01 < Core kinetic: 1.637064e-06 4.454713e-05 < Core repulsion: 2.185487e+01 5.947059e+02 > Core kinetic: 2.092434e-06 5.693848e-05 > Core repulsion: 2.185487e+01 5.947060e+02 < Error: -1.769128e-07 -4.814080e-06 > Error: -6.389874e-07 -1.738787e-05 < Atom coordinates: 5 H 3.499595e+00 9.826567e-01 -1.702077e+00 1.851906e+00 5.199995e-01 -9.007002e-01 > Atom coordinates: 5 H 3.499595e+00 9.826558e-01 -1.702077e+00 1.851906e+00 5.199991e-01 -9.007002e-01 < Atom coordinates: 7 H 3.514903e+00 -1.965514e+00 7.191282e-08 1.860006e+00 -1.040105e+00 3.805462e-08 > Atom coordinates: 7 H 3.514903e+00 -1.965513e+00 7.191282e-08 1.860006e+00 -1.040105e+00 3.805462e-08 < Atom momenta: 0 C 1.196909e-03 -6.113083e-04 -1.167013e-04 9.973088e-02 -5.093647e-02 -9.723982e-03 < Atom momenta: 1 C -1.304522e-03 3.547382e-04 3.137908e-06 -1.086976e-01 2.955810e-02 2.614620e-04 < Atom momenta: 2 H -3.139705e-04 3.386551e-04 -6.474179e-06 -2.616118e-02 2.821799e-02 -5.394524e-04 < Atom momenta: 3 H -1.336367e-04 1.242461e-04 1.879129e-04 -1.113510e-02 1.035264e-02 1.565760e-02 < Atom momenta: 4 H -1.920786e-04 4.772782e-05 -7.078814e-05 -1.600469e-02 3.976858e-03 -5.898329e-03 < Atom momenta: 5 H 2.344975e-04 -1.893661e-05 -8.940752e-06 1.953920e-02 -1.577868e-03 -7.449764e-04 < Atom momenta: 6 H 2.566181e-04 -1.948298e-05 1.031997e-05 2.138237e-02 -1.623393e-03 8.598979e-04 < Atom momenta: 7 H 2.561831e-04 -2.156393e-04 1.533549e-06 2.134612e-02 -1.796787e-02 1.277810e-04 > Atom momenta: 0 C 1.196909e-03 -6.113082e-04 -1.167012e-04 9.973086e-02 -5.093646e-02 -9.723977e-03 > Atom momenta: 1 C -1.558383e-03 3.547401e-04 3.138777e-06 -1.298502e-01 2.955826e-02 2.615345e-04 > Atom momenta: 2 H -3.139705e-04 3.386551e-04 -6.474164e-06 -2.616118e-02 2.821799e-02 -5.394512e-04 > Atom momenta: 3 H -1.336367e-04 1.242461e-04 1.879129e-04 -1.113510e-02 1.035265e-02 1.565760e-02 > Atom momenta: 4 H -1.920786e-04 4.772784e-05 -7.078813e-05 -1.600469e-02 3.976860e-03 -5.898328e-03 > Atom momenta: 5 H 4.883575e-04 -2.852880e-05 -8.942033e-06 4.069175e-02 -2.377125e-03 -7.450832e-04 > Atom momenta: 6 H 2.566181e-04 -1.948275e-05 1.032016e-05 2.138236e-02 -1.623374e-03 8.599140e-04 > Atom momenta: 7 H 2.561842e-04 -2.060494e-04 1.533698e-06 2.134621e-02 -1.716880e-02 1.277934e-04 < Energy of MO: 0 occ -1.267340e+00 -3.448636e+01 < Energy of MO: 1 occ -8.274415e-01 -2.251601e+01 < Energy of MO: 2 occ -5.676764e-01 -1.544738e+01 < Energy of MO: 3 occ -5.623196e-01 -1.530162e+01 < Energy of MO: 4 occ -4.990295e-01 -1.357939e+01 < Energy of MO: 5 occ -4.428038e-01 -1.204940e+01 < Energy of MO: 6 occ -4.364690e-01 -1.187702e+01 < Energy of MO: 7 unocc 1.458229e-01 3.968074e+00 < Energy of MO: 8 unocc 1.466710e-01 3.991154e+00 < Energy of MO: 9 unocc 1.509490e-01 4.107563e+00 > Energy of MO: 0 occ -1.267340e+00 -3.448634e+01 > Energy of MO: 1 occ -8.274418e-01 -2.251602e+01 > Energy of MO: 2 occ -5.676761e-01 -1.544738e+01 > Energy of MO: 3 occ -5.623187e-01 -1.530159e+01 > Energy of MO: 4 occ -4.990308e-01 -1.357943e+01 > Energy of MO: 5 occ -4.428033e-01 -1.204939e+01 > Energy of MO: 6 occ -4.364683e-01 -1.187700e+01 > Energy of MO: 7 unocc 1.458228e-01 3.968073e+00 > Energy of MO: 8 unocc 1.466699e-01 3.991123e+00 > Energy of MO: 9 unocc 1.509486e-01 4.107552e+00 < Energy of MO: 11 unocc 1.736432e-01 4.725109e+00 < Energy of MO: 12 unocc 1.783157e-01 4.852257e+00 < Energy of MO: 13 unocc 1.840218e-01 5.007529e+00 > Energy of MO: 11 unocc 1.736440e-01 4.725131e+00 > Energy of MO: 12 unocc 1.783154e-01 4.852247e+00 > Energy of MO: 13 unocc 1.840218e-01 5.007527e+00 < Core repulsion energy: 2.185480e+01 5.947040e+02 > Core repulsion energy: 2.185478e+01 5.947037e+02 < Total Dipole moment(SCF): -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 > Total Dipole moment(SCF): -1.752792e-02 -3.265510e-02 -1.362932e-02 3.948850e-02 -4.455154e-02 -8.300100e-02 -3.464228e-02 1.003698e-01 < Electronic Dipole moment(SCF): 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 > Electronic Dipole moment(SCF): 1.011394e-02 -2.135149e-02 5.009266e-04 2.363110e-02 2.570707e-02 -5.427009e-02 1.273229e-03 6.006427e-02 < Core Dipole moment: -2.767350e-02 -1.130360e-02 -1.413025e-02 3.306445e-02 -7.033903e-02 -2.873090e-02 -3.591551e-02 8.404147e-02 > Core Dipole moment: -2.764186e-02 -1.130361e-02 -1.413025e-02 3.303797e-02 -7.025861e-02 -2.873090e-02 -3.591551e-02 8.397417e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174073e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159646e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160371e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744799e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752700e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744293e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257983e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174055e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159634e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160347e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677037e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744824e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752645e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744193e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257849e-02 < Excitation energies: 1 2.692462e-01 7.326622e+00 6.092490e-01 (6 -> 8) < Excitation energies: 2 2.853596e-01 7.765091e+00 -8.574730e-01 (6 -> 7) < Excitation energies: 3 2.895754e-01 7.879810e+00 -7.898905e-01 (5 -> 7) < Excitation energies: 4 2.934324e-01 7.984765e+00 -7.666801e-01 (6 -> 10) > Excitation energies: 1 2.692458e-01 7.326609e+00 6.093213e-01 (6 -> 8) > Excitation energies: 2 2.853590e-01 7.765075e+00 -8.575511e-01 (6 -> 7) > Excitation energies: 3 2.895749e-01 7.879798e+00 -7.899703e-01 (5 -> 7) > Excitation energies: 4 2.934319e-01 7.984752e+00 -7.666975e-01 (6 -> 10) < Total dipole moment: 0 -1.752533e-02 -3.266335e-02 -1.361729e-02 3.949003e-02 -4.454495e-02 -8.302197e-02 -3.461171e-02 1.003737e-01 < Total dipole moment: 1 -2.479440e-02 -8.182268e-02 -1.655925e-02 8.708571e-02 -6.302108e-02 -2.079725e-01 -4.208943e-02 2.213499e-01 < Total dipole moment: 2 -3.877291e-02 -3.841954e-02 -3.552311e-02 6.512519e-02 -9.855092e-02 -9.765274e-02 -9.029075e-02 1.655318e-01 < Total dipole moment: 3 -9.125542e-02 -5.137085e-02 -4.022639e-02 1.121815e-01 -2.319482e-01 -1.305717e-01 -1.022453e-01 2.851369e-01 < Total dipole moment: 4 1.041996e-01 8.502881e-02 2.359739e-02 1.365441e-01 2.648491e-01 2.161217e-01 5.997860e-02 3.470606e-01 > Total dipole moment: 0 -1.752792e-02 -3.265510e-02 -1.362932e-02 3.948850e-02 -4.455154e-02 -8.300100e-02 -3.464228e-02 1.003698e-01 > Total dipole moment: 1 -2.479272e-02 -8.180276e-02 -1.659643e-02 8.707360e-02 -6.301683e-02 -2.079219e-01 -4.218393e-02 2.213191e-01 > Total dipole moment: 2 -3.877739e-02 -3.840612e-02 -3.551016e-02 6.511287e-02 -9.856230e-02 -9.761863e-02 -9.025783e-02 1.655005e-01 > Total dipole moment: 3 -9.124891e-02 -5.136402e-02 -4.021604e-02 1.121693e-01 -2.319316e-01 -1.305543e-01 -1.022190e-01 2.851060e-01 > Total dipole moment: 4 1.041387e-01 8.501094e-02 2.361036e-02 1.364887e-01 2.646941e-01 2.160763e-01 6.001155e-02 3.469198e-01 < Electronic dipole moment: 0 1.014817e-02 -2.135974e-02 5.129543e-04 2.365348e-02 2.579408e-02 -5.429107e-02 1.303800e-03 6.012116e-02 < Electronic dipole moment: 1 2.879104e-03 -7.051907e-02 -2.429004e-03 7.061961e-02 7.317954e-03 -1.792416e-01 -6.173915e-03 1.794972e-01 < Electronic dipole moment: 2 -1.109941e-02 -2.711593e-02 -2.139286e-02 3.627844e-02 -2.821188e-02 -6.892184e-02 -5.437524e-02 9.221061e-02 < Electronic dipole moment: 3 -6.358192e-02 -4.006724e-02 -2.609615e-02 7.955535e-02 -1.616092e-01 -1.018408e-01 -6.632980e-02 2.022096e-01 < Electronic dipole moment: 4 1.318731e-01 9.633241e-02 3.772764e-02 1.676121e-01 3.351881e-01 2.448526e-01 9.589411e-02 4.260276e-01 > Electronic dipole moment: 0 1.011394e-02 -2.135149e-02 5.009266e-04 2.363110e-02 2.570707e-02 -5.427009e-02 1.273229e-03 6.006427e-02 > Electronic dipole moment: 1 2.849134e-03 -7.049915e-02 -2.466183e-03 7.059979e-02 7.241777e-03 -1.791910e-01 -6.268414e-03 1.794468e-01 > Electronic dipole moment: 2 -1.113553e-02 -2.710251e-02 -2.137991e-02 3.627184e-02 -2.830369e-02 -6.888772e-02 -5.434232e-02 9.219384e-02 > Electronic dipole moment: 3 -6.360705e-02 -4.006041e-02 -2.608579e-02 7.956860e-02 -1.616730e-01 -1.018234e-01 -6.630349e-02 2.022433e-01 > Electronic dipole moment: 4 1.317805e-01 9.631455e-02 3.774060e-02 1.675319e-01 3.349527e-01 2.448072e-01 9.592706e-02 4.258238e-01 < Transition dipole moment: 0 -> 1 1.119984e-01 1.560199e-01 2.569334e-02 1.937679e-01 2.846715e-01 3.965631e-01 6.530598e-02 4.925090e-01 < Transition dipole moment: 0 -> 2 -3.496928e-02 -6.451189e-02 -1.359886e+00 1.361864e+00 -8.888307e-02 -1.639729e-01 -3.456486e+00 3.461515e+00 < Transition dipole moment: 0 -> 3 1.619297e-01 1.345347e+00 -7.355501e-02 1.357052e+00 4.115843e-01 3.419532e+00 -1.869582e-01 3.449283e+00 < Transition dipole moment: 0 -> 4 1.736620e-03 9.034608e-02 1.315873e-01 1.596266e-01 4.414048e-03 2.296369e-01 3.344617e-01 4.057305e-01 > Transition dipole moment: 0 -> 1 1.120226e-01 1.560305e-01 2.567111e-02 1.937874e-01 2.847331e-01 3.965899e-01 6.524947e-02 4.925586e-01 > Transition dipole moment: 0 -> 2 -3.497894e-02 -6.446541e-02 -1.359898e+00 1.361875e+00 -8.890762e-02 -1.638548e-01 -3.456517e+00 3.461541e+00 > Transition dipole moment: 0 -> 3 1.619100e-01 1.345347e+00 -7.351445e-02 1.357048e+00 4.115343e-01 3.419532e+00 -1.868551e-01 3.449272e+00 > Transition dipole moment: 0 -> 4 1.742963e-03 9.038673e-02 1.315196e-01 1.595939e-01 4.430171e-03 2.297402e-01 3.342895e-01 4.056472e-01 < Core kinetic: 6.545415e-06 1.781112e-04 < Core repulsion: 2.185480e+01 5.947040e+02 > Core kinetic: 8.379822e-06 2.280284e-04 > Core repulsion: 2.185478e+01 5.947037e+02 < (inc. core rep.): -1.185671e+01 -3.226402e+02 > (inc. core rep.): -1.185672e+01 -3.226402e+02 < Error: -1.943798e-07 -5.289386e-06 > Error: -1.322751e-06 -3.599418e-05 < Atom coordinates: 0 C 1.883524e-05 3.778490e-02 -1.836477e-06 9.967178e-06 1.999491e-02 -9.718219e-07 < Atom coordinates: 1 C 2.822852e+00 -2.834031e-02 3.779502e-03 1.493789e+00 -1.499705e-02 2.000026e-03 > Atom coordinates: 0 C 1.883523e-05 3.778490e-02 -1.836476e-06 9.967176e-06 1.999491e-02 -9.718215e-07 > Atom coordinates: 1 C 2.822848e+00 -2.834031e-02 3.779502e-03 1.493787e+00 -1.499705e-02 2.000026e-03 < Atom coordinates: 5 H 3.499628e+00 9.826541e-01 -1.702078e+00 1.851923e+00 5.199981e-01 -9.007009e-01 > Atom coordinates: 5 H 3.499675e+00 9.826523e-01 -1.702078e+00 1.851948e+00 5.199972e-01 -9.007009e-01 < Atom coordinates: 7 H 3.514939e+00 -1.965545e+00 2.876725e-07 1.860025e+00 -1.040121e+00 1.522297e-07 > Atom coordinates: 7 H 3.514939e+00 -1.965543e+00 2.877004e-07 1.860025e+00 -1.040120e+00 1.522445e-07 < Atom momenta: 0 C 2.393569e-03 -1.222237e-03 -2.333523e-04 1.994410e-01 -1.018413e-01 -1.944377e-02 < Atom momenta: 1 C -2.608762e-03 7.092900e-04 6.274581e-06 -2.173717e-01 5.910066e-02 5.228212e-04 < Atom momenta: 2 H -6.277919e-04 6.769671e-04 -1.294008e-05 -5.230993e-02 5.640740e-02 -1.078215e-03 < Atom momenta: 3 H -2.672700e-04 2.484569e-04 3.757493e-04 -2.226992e-02 2.070234e-02 3.130881e-02 < Atom momenta: 4 H -3.841250e-04 9.546534e-05 -1.415586e-04 -3.200671e-02 7.954524e-03 -1.179519e-02 < Atom momenta: 5 H 4.689413e-04 -3.790283e-05 -1.783315e-05 3.907392e-02 -3.158204e-03 -1.485924e-03 < Atom momenta: 6 H 5.131767e-04 -3.899572e-05 2.059271e-05 4.275978e-02 -3.249267e-03 1.715860e-03 < Atom momenta: 7 H 5.122618e-04 -4.310438e-04 3.067626e-06 4.268354e-02 -3.591616e-02 2.556059e-04 > Atom momenta: 0 C 2.393575e-03 -1.222234e-03 -2.333659e-04 1.994415e-01 -1.018411e-01 -1.944491e-02 > Atom momenta: 1 C -3.116442e-03 7.093164e-04 6.247448e-06 -2.596734e-01 5.910285e-02 5.205604e-04 > Atom momenta: 2 H -6.277908e-04 6.769673e-04 -1.293698e-05 -5.230984e-02 5.640741e-02 -1.077957e-03 > Atom momenta: 3 H -2.672682e-04 2.484565e-04 3.757527e-04 -2.226977e-02 2.070231e-02 3.130910e-02 > Atom momenta: 4 H -3.841312e-04 9.546426e-05 -1.415548e-04 -3.200723e-02 7.954434e-03 -1.179487e-02 > Atom momenta: 5 H 9.766295e-04 -4.751583e-05 -1.779598e-05 8.137637e-02 -3.959194e-03 -1.482827e-03 > Atom momenta: 6 H 5.131691e-04 -3.899241e-05 2.058921e-05 4.275915e-02 -3.248991e-03 1.715569e-03 > Atom momenta: 7 H 5.122583e-04 -4.214619e-04 3.064311e-06 4.268325e-02 -3.511776e-02 2.553297e-04 < Energy of MO: 0 occ -1.267333e+00 -3.448617e+01 < Energy of MO: 1 occ -8.274383e-01 -2.251592e+01 < Energy of MO: 2 occ -5.676689e-01 -1.544718e+01 < Energy of MO: 3 occ -5.623184e-01 -1.530159e+01 < Energy of MO: 4 occ -4.990400e-01 -1.357968e+01 < Energy of MO: 5 occ -4.427948e-01 -1.204916e+01 < Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 < Energy of MO: 7 unocc 1.458214e-01 3.968035e+00 < Energy of MO: 8 unocc 1.466681e-01 3.991075e+00 < Energy of MO: 9 unocc 1.509413e-01 4.107354e+00 < Energy of MO: 10 unocc 1.540632e-01 4.192307e+00 < Energy of MO: 11 unocc 1.736482e-01 4.725245e+00 < Energy of MO: 12 unocc 1.783166e-01 4.852280e+00 < Energy of MO: 13 unocc 1.840154e-01 5.007355e+00 > Energy of MO: 0 occ -1.267331e+00 -3.448612e+01 > Energy of MO: 1 occ -8.274387e-01 -2.251593e+01 > Energy of MO: 2 occ -5.676683e-01 -1.544716e+01 > Energy of MO: 3 occ -5.623164e-01 -1.530153e+01 > Energy of MO: 4 occ -4.990424e-01 -1.357974e+01 > Energy of MO: 5 occ -4.427940e-01 -1.204913e+01 > Energy of MO: 6 occ -4.364647e-01 -1.187690e+01 > Energy of MO: 7 unocc 1.458213e-01 3.968032e+00 > Energy of MO: 8 unocc 1.466660e-01 3.991016e+00 > Energy of MO: 9 unocc 1.509406e-01 4.107336e+00 > Energy of MO: 10 unocc 1.540633e-01 4.192310e+00 > Energy of MO: 11 unocc 1.736495e-01 4.725282e+00 > Energy of MO: 12 unocc 1.783158e-01 4.852259e+00 > Energy of MO: 13 unocc 1.840153e-01 5.007350e+00 < Electronic energy(SCF): -1.212597e+01 -3.299669e+02 > Electronic energy(SCF): -1.212597e+01 -3.299670e+02 < Core repulsion energy: 2.185468e+01 5.947008e+02 > Core repulsion energy: 2.185465e+01 5.947001e+02 < Total Dipole moment(SCF): -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 > Total Dipole moment(SCF): -1.748545e-02 -3.260061e-02 -1.362026e-02 3.942147e-02 -4.444359e-02 -8.286251e-02 -3.461926e-02 1.001994e-01 < Electronic Dipole moment(SCF): 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 > Electronic Dipole moment(SCF): 1.010801e-02 -2.133695e-02 4.922922e-04 2.361525e-02 2.569201e-02 -5.423314e-02 1.251282e-03 6.002398e-02 < Core Dipole moment: -2.765674e-02 -1.126365e-02 -1.411256e-02 3.302922e-02 -7.029643e-02 -2.862936e-02 -3.587055e-02 8.395192e-02 > Core Dipole moment: -2.759346e-02 -1.126366e-02 -1.411255e-02 3.297625e-02 -7.013560e-02 -2.862937e-02 -3.587054e-02 8.381729e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174037e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159594e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160300e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676911e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744676e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744136e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257749e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174004e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159595e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160291e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676904e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744745e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752488e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743982e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257578e-02 < Excitation energies: 1 2.692421e-01 7.326508e+00 6.094267e-01 (6 -> 8) < Excitation energies: 2 2.853566e-01 7.765009e+00 -8.575775e-01 (6 -> 7) < Excitation energies: 3 2.895681e-01 7.879613e+00 -7.903693e-01 (5 -> 7) < Excitation energies: 4 2.934317e-01 7.984746e+00 -7.670059e-01 (6 -> 10) > Excitation energies: 1 2.692412e-01 7.326485e+00 6.095873e-01 (6 -> 8) > Excitation energies: 2 2.853554e-01 7.764979e+00 -8.577508e-01 (6 -> 7) > Excitation energies: 3 2.895674e-01 7.879593e+00 -7.905562e-01 (5 -> 7) > Excitation energies: 4 2.934308e-01 7.984722e+00 -7.670360e-01 (6 -> 10) < Total dipole moment: 0 -1.748084e-02 -3.261663e-02 -1.359581e-02 3.942423e-02 -4.443187e-02 -8.290321e-02 -3.455711e-02 1.002064e-01 < Total dipole moment: 1 -2.476177e-02 -8.167742e-02 -1.659226e-02 8.694624e-02 -6.293815e-02 -2.076033e-01 -4.217334e-02 2.209953e-01 < Total dipole moment: 2 -3.853994e-02 -3.834490e-02 -3.535501e-02 6.485087e-02 -9.795877e-02 -9.746303e-02 -8.986350e-02 1.648345e-01 < Total dipole moment: 3 -9.103444e-02 -5.121152e-02 -4.010830e-02 1.118864e-01 -2.313865e-01 -1.301667e-01 -1.019452e-01 2.843869e-01 < Total dipole moment: 4 1.040675e-01 8.479008e-02 2.361838e-02 1.362983e-01 2.645132e-01 2.155149e-01 6.003195e-02 3.464358e-01 > Total dipole moment: 0 -1.748545e-02 -3.260061e-02 -1.362026e-02 3.942147e-02 -4.444359e-02 -8.286251e-02 -3.461926e-02 1.001994e-01 > Total dipole moment: 1 -2.476042e-02 -8.164023e-02 -1.667068e-02 8.692593e-02 -6.293471e-02 -2.075088e-01 -4.237266e-02 2.209437e-01 > Total dipole moment: 2 -3.854250e-02 -3.831738e-02 -3.532210e-02 6.481818e-02 -9.796528e-02 -9.739308e-02 -8.977983e-02 1.647514e-01 > Total dipole moment: 3 -9.101840e-02 -5.119663e-02 -4.008270e-02 1.118573e-01 -2.313457e-01 -1.301289e-01 -1.018801e-01 2.843131e-01 > Total dipole moment: 4 1.039485e-01 8.475778e-02 2.364518e-02 1.361920e-01 2.642109e-01 2.154328e-01 6.010005e-02 3.461657e-01 < Electronic dipole moment: 0 1.017590e-02 -2.135297e-02 5.167497e-04 2.365936e-02 2.586456e-02 -5.427385e-02 1.313447e-03 6.013611e-02 < Electronic dipole moment: 1 2.894968e-03 -7.041376e-02 -2.479705e-03 7.051686e-02 7.358275e-03 -1.789740e-01 -6.302783e-03 1.792360e-01 < Electronic dipole moment: 2 -1.088320e-02 -2.708124e-02 -2.124245e-02 3.609819e-02 -2.766234e-02 -6.883367e-02 -5.399294e-02 9.175248e-02 < Electronic dipole moment: 3 -6.337771e-02 -3.994787e-02 -2.599574e-02 7.929908e-02 -1.610901e-01 -1.015374e-01 -6.607460e-02 2.015582e-01 < Electronic dipole moment: 4 1.317242e-01 9.605373e-02 3.773094e-02 1.673356e-01 3.348096e-01 2.441443e-01 9.590251e-02 4.253248e-01 > Electronic dipole moment: 0 1.010801e-02 -2.133695e-02 4.922922e-04 2.361525e-02 2.569201e-02 -5.423314e-02 1.251282e-03 6.002398e-02 > Electronic dipole moment: 1 2.833045e-03 -7.037658e-02 -2.558128e-03 7.048002e-02 7.200884e-03 -1.788795e-01 -6.502114e-03 1.791424e-01 > Electronic dipole moment: 2 -1.094904e-02 -2.705372e-02 -2.120954e-02 3.607811e-02 -2.782968e-02 -6.876371e-02 -5.390929e-02 9.170142e-02 > Electronic dipole moment: 3 -6.342494e-02 -3.993297e-02 -2.597014e-02 7.932095e-02 -1.612101e-01 -1.014995e-01 -6.600954e-02 2.016138e-01 > Electronic dipole moment: 4 1.315420e-01 9.602144e-02 3.775773e-02 1.671797e-01 3.343465e-01 2.440622e-01 9.597060e-02 4.249285e-01 < Transition dipole moment: 0 -> 1 1.121970e-01 1.558206e-01 2.564231e-02 1.937156e-01 2.851764e-01 3.960564e-01 6.517626e-02 4.923761e-01 < Transition dipole moment: 0 -> 2 -3.491910e-02 -6.442664e-02 -1.359904e+00 1.361877e+00 -8.875552e-02 -1.637562e-01 -3.456533e+00 3.461548e+00 < Transition dipole moment: 0 -> 3 1.617338e-01 1.345452e+00 -7.342873e-02 1.357126e+00 4.110864e-01 3.419800e+00 -1.866373e-01 3.449472e+00 < Transition dipole moment: 0 -> 4 1.721356e-03 9.014628e-02 1.314297e-01 1.593834e-01 4.375253e-03 2.291290e-01 3.340610e-01 4.051123e-01 > Transition dipole moment: 0 -> 1 1.122413e-01 1.558432e-01 2.559771e-02 1.937536e-01 2.852890e-01 3.961139e-01 6.506291e-02 4.924725e-01 > Transition dipole moment: 0 -> 2 -3.493910e-02 -6.433478e-02 -1.359929e+00 1.361898e+00 -8.880635e-02 -1.635227e-01 -3.456595e+00 3.461600e+00 > Transition dipole moment: 0 -> 3 1.616973e-01 1.345453e+00 -7.334921e-02 1.357119e+00 4.109936e-01 3.419802e+00 -1.864351e-01 3.449452e+00 > Transition dipole moment: 0 -> 4 1.734020e-03 9.022820e-02 1.312924e-01 1.593168e-01 4.407441e-03 2.293373e-01 3.337120e-01 4.049429e-01 < Core kinetic: 1.471672e-05 4.004656e-04 < Core repulsion: 2.185468e+01 5.947008e+02 > Core kinetic: 1.720304e-05 4.681223e-04 > Core repulsion: 2.185465e+01 5.947001e+02 < (inc. core rep.): -1.185672e+01 -3.226404e+02 > (inc. core rep.): -1.185672e+01 -3.226405e+02 < Error: -1.493853e-07 -4.065012e-06 > Error: -1.341718e-06 -3.651028e-05 < Atom coordinates: 0 C 4.237564e-05 3.777288e-02 -4.131335e-06 2.242422e-05 1.998855e-02 -2.186208e-06 < Atom coordinates: 1 C 2.822827e+00 -2.833333e-02 3.779563e-03 1.493776e+00 -1.499335e-02 2.000059e-03 < Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886995e-03 -3.500701e-01 1.041176e+00 9.985548e-04 > Atom coordinates: 0 C 4.237574e-05 3.777288e-02 -4.131548e-06 2.242427e-05 1.998855e-02 -2.186321e-06 > Atom coordinates: 1 C 2.822819e+00 -2.833333e-02 3.779563e-03 1.493771e+00 -1.499335e-02 2.000059e-03 > Atom coordinates: 2 H -6.615366e-01 1.967537e+00 1.886996e-03 -3.500701e-01 1.041176e+00 9.985551e-04 < Atom coordinates: 5 H 3.499683e+00 9.826496e-01 -1.702080e+00 1.851952e+00 5.199958e-01 -9.007020e-01 > Atom coordinates: 5 H 3.499778e+00 9.826469e-01 -1.702080e+00 1.852003e+00 5.199943e-01 -9.007020e-01 < Atom coordinates: 7 H 3.514999e+00 -1.965595e+00 6.473568e-07 1.860057e+00 -1.040148e+00 3.425665e-07 > Atom coordinates: 7 H 3.514999e+00 -1.965592e+00 6.467349e-07 1.860057e+00 -1.040147e+00 3.422374e-07 < Atom momenta: 0 C 3.589761e-03 -1.832418e-03 -3.499049e-04 2.991121e-01 -1.526838e-01 -2.915537e-02 < Atom momenta: 1 C -3.912472e-03 1.063477e-03 9.409229e-06 -3.260016e-01 8.861281e-02 7.840117e-04 < Atom momenta: 2 H -9.413196e-04 1.014597e-03 -1.938879e-05 -7.843422e-02 8.453993e-02 -1.615546e-03 < Atom momenta: 3 H -4.009003e-04 3.725996e-04 5.634322e-04 -3.340449e-02 3.104637e-02 4.694725e-02 < Atom momenta: 4 H -5.761110e-04 1.432250e-04 -2.122926e-04 -4.800369e-02 1.193403e-02 -1.768901e-02 < Atom momenta: 5 H 7.032830e-04 -5.692934e-05 -2.662966e-05 5.860013e-02 -4.743562e-03 -2.218882e-03 < Atom momenta: 6 H 7.696221e-04 -5.856913e-05 3.077174e-05 6.412775e-02 -4.880196e-03 2.564015e-03 < Atom momenta: 7 H 7.681365e-04 -6.459813e-04 4.602851e-06 6.400397e-02 -5.382555e-02 3.835265e-04 > Atom momenta: 0 C 3.589771e-03 -1.832402e-03 -3.499593e-04 2.991130e-01 -1.526825e-01 -2.915990e-02 > Atom momenta: 1 C -4.420009e-03 1.063565e-03 9.294187e-06 -3.682915e-01 8.862015e-02 7.744260e-04 > Atom momenta: 2 H -9.413126e-04 1.014596e-03 -1.937666e-05 -7.843364e-02 8.453985e-02 -1.614535e-03 > Atom momenta: 3 H -4.008912e-04 3.725966e-04 5.634459e-04 -3.340373e-02 3.104612e-02 4.694839e-02 > Atom momenta: 4 H -5.761336e-04 1.432194e-04 -2.122777e-04 -4.800557e-02 1.193357e-02 -1.768776e-02 > Atom momenta: 5 H 1.210874e-03 -6.660924e-05 -2.647143e-05 1.008945e-01 -5.550127e-03 -2.205697e-03 > Atom momenta: 6 H 7.695895e-04 -5.855702e-05 3.075628e-05 6.412503e-02 -4.879187e-03 2.562727e-03 > Atom momenta: 7 H 7.681120e-04 -6.364082e-04 4.588753e-06 6.400193e-02 -5.302787e-02 3.823518e-04 < Energy of MO: 0 occ -1.267323e+00 -3.448590e+01 < Energy of MO: 1 occ -8.274338e-01 -2.251580e+01 < Energy of MO: 2 occ -5.676584e-01 -1.544689e+01 < Energy of MO: 3 occ -5.623167e-01 -1.530154e+01 < Energy of MO: 4 occ -4.990546e-01 -1.358008e+01 < Energy of MO: 5 occ -4.427823e-01 -1.204882e+01 < Energy of MO: 6 occ -4.364618e-01 -1.187683e+01 < Energy of MO: 7 unocc 1.458194e-01 3.967979e+00 < Energy of MO: 8 unocc 1.466641e-01 3.990966e+00 < Energy of MO: 9 unocc 1.509306e-01 4.107064e+00 < Energy of MO: 10 unocc 1.540616e-01 4.192264e+00 < Energy of MO: 11 unocc 1.736550e-01 4.725431e+00 < Energy of MO: 12 unocc 1.783177e-01 4.852311e+00 < Energy of MO: 13 unocc 1.840065e-01 5.007111e+00 > Energy of MO: 0 occ -1.267321e+00 -3.448582e+01 > Energy of MO: 1 occ -8.274344e-01 -2.251582e+01 > Energy of MO: 2 occ -5.676575e-01 -1.544687e+01 > Energy of MO: 3 occ -5.623137e-01 -1.530146e+01 > Energy of MO: 4 occ -4.990583e-01 -1.358018e+01 > Energy of MO: 5 occ -4.427811e-01 -1.204878e+01 > Energy of MO: 6 occ -4.364598e-01 -1.187677e+01 > Energy of MO: 7 unocc 1.458192e-01 3.967975e+00 > Energy of MO: 8 unocc 1.466609e-01 3.990878e+00 > Energy of MO: 9 unocc 1.509296e-01 4.107037e+00 > Energy of MO: 10 unocc 1.540618e-01 4.192268e+00 > Energy of MO: 11 unocc 1.736571e-01 4.725487e+00 > Energy of MO: 12 unocc 1.783166e-01 4.852279e+00 > Energy of MO: 13 unocc 1.840062e-01 5.007104e+00 < Core repulsion energy: 2.185451e+01 5.946963e+02 > Core repulsion energy: 2.185447e+01 5.946952e+02 < Total Dipole moment(SCF): -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 > Total Dipole moment(SCF): -1.742551e-02 -3.252763e-02 -1.360271e-02 3.932848e-02 -4.429125e-02 -8.267701e-02 -3.457466e-02 9.996304e-02 < Electronic Dipole moment(SCF): 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 > Electronic Dipole moment(SCF): 1.011286e-02 -2.131985e-02 4.850726e-04 2.360173e-02 2.570434e-02 -5.418967e-02 1.232932e-03 5.998962e-02 < Core Dipole moment: -2.763328e-02 -1.120776e-02 -1.408781e-02 3.297997e-02 -7.023680e-02 -2.848730e-02 -3.580764e-02 8.382673e-02 > Core Dipole moment: -2.753838e-02 -1.120778e-02 -1.408779e-02 3.290049e-02 -6.999559e-02 -2.848733e-02 -3.580759e-02 8.362472e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173979e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159539e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160188e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676715e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744491e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743958e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257485e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173929e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159545e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160178e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676702e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744600e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752288e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743727e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257238e-02 < Excitation energies: 1 2.692363e-01 7.326352e+00 6.096842e-01 (6 -> 8) < Excitation energies: 2 2.853524e-01 7.764896e+00 -8.577323e-01 (6 -> 7) < Excitation energies: 3 2.895581e-01 7.879340e+00 -7.910549e-01 (5 -> 7) < Excitation energies: 4 2.934308e-01 7.984721e+00 -7.674555e-01 (6 -> 10) > Excitation energies: 1 2.692350e-01 7.326317e+00 6.099266e-01 (6 -> 8) > Excitation energies: 2 2.853507e-01 7.764850e+00 -8.579939e-01 (6 -> 7) > Excitation energies: 3 2.895570e-01 7.879309e+00 -7.913381e-01 (5 -> 7) > Excitation energies: 4 2.934294e-01 7.984684e+00 -7.675003e-01 (6 -> 10) < Total dipole moment: 0 -1.741881e-02 -3.255140e-02 -1.356582e-02 3.933242e-02 -4.427421e-02 -8.273741e-02 -3.448087e-02 9.997307e-02 < Total dipole moment: 1 -2.471743e-02 -8.147414e-02 -1.664019e-02 8.675184e-02 -6.282544e-02 -2.070866e-01 -4.229516e-02 2.205012e-01 < Total dipole moment: 2 -3.821037e-02 -3.823993e-02 -3.511587e-02 6.446277e-02 -9.712109e-02 -9.719622e-02 -8.925565e-02 1.638480e-01 < Total dipole moment: 3 -9.072323e-02 -5.098852e-02 -3.993973e-02 1.114707e-01 -2.305955e-01 -1.295999e-01 -1.015167e-01 2.833303e-01 < Total dipole moment: 4 1.038837e-01 8.445575e-02 2.364732e-02 1.359551e-01 2.640461e-01 2.146651e-01 6.010551e-02 3.455635e-01 > Total dipole moment: 0 -1.742551e-02 -3.252763e-02 -1.360271e-02 3.932848e-02 -4.429125e-02 -8.267701e-02 -3.457466e-02 9.996304e-02 > Total dipole moment: 1 -2.471594e-02 -8.141908e-02 -1.675877e-02 8.672255e-02 -6.282166e-02 -2.069467e-01 -4.259656e-02 2.204268e-01 > Total dipole moment: 2 -3.821376e-02 -3.819902e-02 -3.506579e-02 6.441325e-02 -9.712970e-02 -9.709225e-02 -8.912837e-02 1.637222e-01 > Total dipole moment: 3 -9.069880e-02 -5.096617e-02 -3.990056e-02 1.114266e-01 -2.305334e-01 -1.295431e-01 -1.014171e-01 2.832181e-01 > Total dipole moment: 4 1.037051e-01 8.440769e-02 2.368753e-02 1.357958e-01 2.635921e-01 2.145430e-01 6.020772e-02 3.451586e-01 < Electronic dipole moment: 0 1.021447e-02 -2.134363e-02 5.219917e-04 2.366767e-02 2.596259e-02 -5.425011e-02 1.326771e-03 6.015722e-02 < Electronic dipole moment: 1 2.915850e-03 -7.026637e-02 -2.552386e-03 7.037315e-02 7.411354e-03 -1.785993e-01 -6.487519e-03 1.788707e-01 < Electronic dipole moment: 2 -1.057709e-02 -2.703216e-02 -2.102806e-02 3.584400e-02 -2.688430e-02 -6.870892e-02 -5.344801e-02 9.110637e-02 < Electronic dipole moment: 3 -6.308995e-02 -3.978076e-02 -2.585192e-02 7.893778e-02 -1.603587e-01 -1.011126e-01 -6.570904e-02 2.006399e-01 < Electronic dipole moment: 4 1.315170e-01 9.566351e-02 3.773513e-02 1.669496e-01 3.342829e-01 2.431524e-01 9.591315e-02 4.243436e-01 > Electronic dipole moment: 0 1.011286e-02 -2.131985e-02 4.850726e-04 2.360173e-02 2.570434e-02 -5.418967e-02 1.232932e-03 5.998962e-02 > Electronic dipole moment: 1 2.822441e-03 -7.021130e-02 -2.670988e-03 7.031875e-02 7.173932e-03 -1.784594e-01 -6.788976e-03 1.787325e-01 > Electronic dipole moment: 2 -1.067538e-02 -2.699124e-02 -2.097801e-02 3.581296e-02 -2.713411e-02 -6.860491e-02 -5.332078e-02 9.102747e-02 > Electronic dipole moment: 3 -6.316042e-02 -3.975840e-02 -2.581278e-02 7.897005e-02 -1.605378e-01 -1.010558e-01 -6.560955e-02 2.007219e-01 > Electronic dipole moment: 4 1.312435e-01 9.561547e-02 3.777532e-02 1.667158e-01 3.335877e-01 2.430303e-01 9.601530e-02 4.237493e-01 < Transition dipole moment: 0 -> 1 1.124718e-01 1.555428e-01 2.557114e-02 1.936423e-01 2.858749e-01 3.953505e-01 6.499538e-02 4.921899e-01 < Transition dipole moment: 0 -> 2 -3.484955e-02 -6.430813e-02 -1.359930e+00 1.361895e+00 -8.857874e-02 -1.634550e-01 -3.456597e+00 3.461593e+00 < Transition dipole moment: 0 -> 3 1.614623e-01 1.345599e+00 -7.325338e-02 1.357230e+00 4.103963e-01 3.420173e+00 -1.861916e-01 3.449736e+00 < Transition dipole moment: 0 -> 4 1.700507e-03 8.986808e-02 1.312093e-01 1.590442e-01 4.322258e-03 2.284219e-01 3.335008e-01 4.042500e-01 > Transition dipole moment: 0 -> 1 1.125384e-01 1.555766e-01 2.550403e-02 1.936993e-01 2.860441e-01 3.954364e-01 6.482479e-02 4.923347e-01 > Transition dipole moment: 0 -> 2 -3.487944e-02 -6.416982e-02 -1.359966e+00 1.361926e+00 -8.865471e-02 -1.631035e-01 -3.456691e+00 3.461672e+00 > Transition dipole moment: 0 -> 3 1.614074e-01 1.345601e+00 -7.313361e-02 1.357219e+00 4.102567e-01 3.420177e+00 -1.858871e-01 3.449707e+00 > Transition dipole moment: 0 -> 4 1.719250e-03 8.999100e-02 1.310028e-01 1.589436e-01 4.369899e-03 2.287344e-01 3.329759e-01 4.039944e-01 < Core kinetic: 2.613711e-05 7.112327e-04 < Core repulsion: 2.185451e+01 5.946963e+02 > Core kinetic: 3.146778e-05 8.562886e-04 > Core repulsion: 2.185447e+01 5.946952e+02 < (inc. core rep.): -1.185673e+01 -3.226407e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.678035e-07 -4.566203e-06 > (inc. core rep.): -1.185674e+01 -3.226408e+02 > Total: -1.185670e+01 -3.226399e+02 > Error: -3.556779e-06 -9.678564e-05 < Atom coordinates: 0 C 7.532574e-05 3.775607e-02 -7.342779e-06 3.986066e-05 1.997965e-02 -3.885631e-06 < Atom coordinates: 1 C 2.822791e+00 -2.832357e-02 3.779650e-03 1.493757e+00 -1.498819e-02 2.000104e-03 < Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884875e-03 -3.501246e-01 1.041234e+00 9.974327e-04 > Atom coordinates: 0 C 7.532590e-05 3.775607e-02 -7.343633e-06 3.986075e-05 1.997965e-02 -3.886083e-06 > Atom coordinates: 1 C 2.822779e+00 -2.832357e-02 3.779648e-03 1.493750e+00 -1.498819e-02 2.000104e-03 > Atom coordinates: 2 H -6.616396e-01 1.967648e+00 1.884877e-03 -3.501246e-01 1.041234e+00 9.974339e-04 < Atom coordinates: 5 H 3.499760e+00 9.826434e-01 -1.702083e+00 1.851993e+00 5.199925e-01 -9.007035e-01 > Atom coordinates: 5 H 3.499903e+00 9.826398e-01 -1.702083e+00 1.852069e+00 5.199906e-01 -9.007035e-01 < Atom coordinates: 7 H 3.515083e+00 -1.965666e+00 1.151103e-06 1.860102e+00 -1.040186e+00 6.091376e-07 > Atom coordinates: 7 H 3.515083e+00 -1.965662e+00 1.148487e-06 1.860102e+00 -1.040184e+00 6.077530e-07 < Atom momenta: 0 C 4.785247e-03 -2.441479e-03 -4.663099e-04 3.987245e-01 -2.034330e-01 -3.885466e-02 < Atom momenta: 1 C -5.215383e-03 1.417116e-03 1.254066e-05 -4.345649e-01 1.180793e-01 1.044934e-03 < Atom momenta: 2 H -1.254406e-03 1.351203e-03 -2.581166e-05 -1.045218e-01 1.125872e-01 -2.150723e-03 < Atom momenta: 3 H -5.345258e-04 4.966401e-04 7.508849e-04 -4.453866e-02 4.138189e-02 6.256650e-02 < Atom momenta: 4 H -7.680064e-04 1.910179e-04 -2.829717e-04 -6.399312e-02 1.591632e-02 -2.357825e-02 < Atom momenta: 5 H 9.374716e-04 -7.604622e-05 -3.528228e-05 7.811359e-02 -6.336451e-03 -2.939850e-03 < Atom momenta: 6 H 1.025898e-03 -7.823352e-05 4.081017e-05 8.548159e-02 -6.518705e-03 3.400454e-03 < Atom momenta: 7 H 1.023705e-03 -8.602184e-04 6.139870e-06 8.529886e-02 -7.167657e-02 5.115966e-04 > Atom momenta: 0 C 4.784339e-03 -2.441436e-03 -4.664323e-04 3.986487e-01 -2.034294e-01 -3.886486e-02 > Atom momenta: 1 C -5.722669e-03 1.417301e-03 1.227758e-05 -4.768339e-01 1.180947e-01 1.023013e-03 > Atom momenta: 2 H -1.254387e-03 1.351199e-03 -2.578460e-05 -1.045202e-01 1.125869e-01 -2.148468e-03 > Atom momenta: 3 H -7.932393e-04 4.966319e-04 7.509155e-04 -6.609562e-02 4.138120e-02 6.256905e-02 > Atom momenta: 4 H -7.680539e-04 1.910039e-04 -2.829386e-04 -6.399708e-02 1.591515e-02 -2.357549e-02 > Atom momenta: 5 H 1.704548e-03 -8.583878e-05 -3.491998e-05 1.420293e-01 -7.152404e-03 -2.909662e-03 > Atom momenta: 6 H 1.025821e-03 -7.820677e-05 4.077453e-05 8.547519e-02 -6.516476e-03 3.397484e-03 > Atom momenta: 7 H 1.023641e-03 -8.506542e-04 6.107875e-06 8.529358e-02 -7.087964e-02 5.089307e-04 < Energy of MO: 0 occ -1.267310e+00 -3.448555e+01 < Energy of MO: 1 occ -8.274280e-01 -2.251564e+01 < Energy of MO: 2 occ -5.676449e-01 -1.544653e+01 < Energy of MO: 3 occ -5.623145e-01 -1.530148e+01 < Energy of MO: 4 occ -4.990734e-01 -1.358059e+01 < Energy of MO: 5 occ -4.427662e-01 -1.204838e+01 < Energy of MO: 6 occ -4.364565e-01 -1.187668e+01 < Energy of MO: 7 unocc 1.458167e-01 3.967907e+00 < Energy of MO: 8 unocc 1.466590e-01 3.990826e+00 < Energy of MO: 9 unocc 1.509169e-01 4.106690e+00 < Energy of MO: 10 unocc 1.540596e-01 4.192209e+00 < Energy of MO: 11 unocc 1.736638e-01 4.725671e+00 < Energy of MO: 12 unocc 1.783192e-01 4.852351e+00 < Energy of MO: 13 unocc 1.839949e-01 5.006797e+00 > Energy of MO: 0 occ -1.267304e+00 -3.448537e+01 > Energy of MO: 1 occ -8.274296e-01 -2.251569e+01 > Energy of MO: 2 occ -5.676430e-01 -1.544647e+01 > Energy of MO: 3 occ -5.623084e-01 -1.530131e+01 > Energy of MO: 4 occ -4.990797e-01 -1.358076e+01 > Energy of MO: 5 occ -4.427643e-01 -1.204833e+01 > Energy of MO: 6 occ -4.364529e-01 -1.187658e+01 > Energy of MO: 7 unocc 1.458155e-01 3.967874e+00 > Energy of MO: 8 unocc 1.466532e-01 3.990669e+00 > Energy of MO: 9 unocc 1.509151e-01 4.106642e+00 > Energy of MO: 10 unocc 1.540598e-01 4.192215e+00 > Energy of MO: 11 unocc 1.736674e-01 4.725768e+00 > Energy of MO: 12 unocc 1.783169e-01 4.852289e+00 > Energy of MO: 13 unocc 1.839944e-01 5.006783e+00 < Core repulsion energy: 2.185430e+01 5.946906e+02 > Core repulsion energy: 2.185421e+01 5.946880e+02 < Total Dipole moment(SCF): -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 > Total Dipole moment(SCF): -1.734982e-02 -3.243622e-02 -1.360299e-02 3.921946e-02 -4.409884e-02 -8.244467e-02 -3.457537e-02 9.968594e-02 < Electronic Dipole moment(SCF): 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 > Electronic Dipole moment(SCF): 1.012669e-02 -2.130021e-02 4.529547e-04 2.358928e-02 2.573949e-02 -5.413975e-02 1.151296e-03 5.995798e-02 < Core Dipole moment: -2.760313e-02 -1.113598e-02 -1.405600e-02 3.291677e-02 -7.016016e-02 -2.830484e-02 -3.572680e-02 8.366610e-02 > Core Dipole moment: -2.747651e-02 -1.113601e-02 -1.405595e-02 3.281065e-02 -6.983833e-02 -2.830492e-02 -3.572666e-02 8.339638e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173903e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160034e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676457e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744247e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752117e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743732e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257148e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173804e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159448e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159865e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676392e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744327e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.751968e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743327e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256646e-02 < Excitation energies: 1 2.692289e-01 7.326150e+00 6.100144e-01 (6 -> 8) < Excitation energies: 2 2.853470e-01 7.764750e+00 -8.579288e-01 (6 -> 7) < Excitation energies: 3 2.895452e-01 7.878989e+00 -7.919356e-01 (5 -> 7) < Excitation energies: 4 2.934296e-01 7.984689e+00 -7.680278e-01 (6 -> 10) > Excitation energies: 1 2.692267e-01 7.326089e+00 6.102730e-01 (6 -> 8) > Excitation energies: 2 2.853437e-01 7.764660e+00 -8.582179e-01 (6 -> 7) > Excitation energies: 3 2.895433e-01 7.878936e+00 -7.921604e-01 (5 -> 7) > Excitation energies: 4 2.934274e-01 7.984630e+00 -7.681326e-01 (6 -> 10) < Total dipole moment: 0 -1.733918e-02 -3.246764e-02 -1.352731e-02 3.921457e-02 -4.407180e-02 -8.252453e-02 -3.438299e-02 9.967352e-02 < Total dipole moment: 1 -2.466051e-02 -8.121135e-02 -1.670149e-02 8.650066e-02 -6.268078e-02 -2.064187e-01 -4.245096e-02 2.198628e-01 < Total dipole moment: 2 -3.778682e-02 -3.810563e-02 -3.480900e-02 6.396522e-02 -9.604454e-02 -9.685486e-02 -8.847567e-02 1.625834e-01 < Total dipole moment: 3 -9.032239e-02 -5.070303e-02 -3.972234e-02 1.109360e-01 -2.295767e-01 -1.288743e-01 -1.009641e-01 2.819712e-01 < Total dipole moment: 4 1.036462e-01 8.402308e-02 2.368313e-02 1.355112e-01 2.634423e-01 2.135654e-01 6.019652e-02 3.444353e-01 > Total dipole moment: 0 -1.734982e-02 -3.243622e-02 -1.360299e-02 3.921946e-02 -4.409884e-02 -8.244467e-02 -3.457537e-02 9.968594e-02 > Total dipole moment: 1 -2.463257e-02 -8.112226e-02 -1.688345e-02 8.644441e-02 -6.260976e-02 -2.061923e-01 -4.291345e-02 2.197198e-01 > Total dipole moment: 2 -3.783695e-02 -3.805800e-02 -3.481016e-02 6.396713e-02 -9.617196e-02 -9.673381e-02 -8.847862e-02 1.625883e-01 > Total dipole moment: 3 -9.031787e-02 -5.069064e-02 -3.972427e-02 1.109273e-01 -2.295652e-01 -1.288428e-01 -1.009691e-01 2.819493e-01 > Total dipole moment: 4 1.033844e-01 8.394514e-02 2.373821e-02 1.352724e-01 2.627770e-01 2.133673e-01 6.033653e-02 3.438282e-01 < Electronic dipole moment: 0 1.026395e-02 -2.133166e-02 5.286962e-04 2.367843e-02 2.608836e-02 -5.421969e-02 1.343812e-03 6.018458e-02 < Electronic dipole moment: 1 2.942613e-03 -7.007537e-02 -2.645487e-03 7.018700e-02 7.479379e-03 -1.781139e-01 -6.724158e-03 1.783976e-01 < Electronic dipole moment: 2 -1.018370e-02 -2.696965e-02 -2.075300e-02 3.552121e-02 -2.588438e-02 -6.855002e-02 -5.274887e-02 9.028594e-02 < Electronic dipole moment: 3 -6.271926e-02 -3.956705e-02 -2.566634e-02 7.847305e-02 -1.594165e-01 -1.005694e-01 -6.523734e-02 1.994586e-01 < Electronic dipole moment: 4 1.312493e-01 9.515906e-02 3.773913e-02 1.664508e-01 3.336025e-01 2.418703e-01 9.592332e-02 4.230758e-01 > Electronic dipole moment: 0 1.012669e-02 -2.130021e-02 4.529547e-04 2.358928e-02 2.573949e-02 -5.413975e-02 1.151296e-03 5.995798e-02 > Electronic dipole moment: 1 2.843937e-03 -6.998626e-02 -2.827497e-03 7.010106e-02 7.228568e-03 -1.778874e-01 -7.186781e-03 1.781792e-01 > Electronic dipole moment: 2 -1.036044e-02 -2.692199e-02 -2.075421e-02 3.553688e-02 -2.633363e-02 -6.842889e-02 -5.275196e-02 9.032575e-02 > Electronic dipole moment: 3 -6.284136e-02 -3.955463e-02 -2.566833e-02 7.856506e-02 -1.597268e-01 -1.005379e-01 -6.524239e-02 1.996925e-01 > Electronic dipole moment: 4 1.308609e-01 9.508115e-02 3.779416e-02 1.661126e-01 3.326153e-01 2.416722e-01 9.606319e-02 4.222162e-01 < Transition dipole moment: 0 -> 1 1.128250e-01 1.551858e-01 2.547975e-02 1.935493e-01 2.867727e-01 3.944431e-01 6.476308e-02 4.919534e-01 < Transition dipole moment: 0 -> 2 -3.476028e-02 -6.415533e-02 -1.359962e+00 1.361918e+00 -8.835183e-02 -1.630666e-01 -3.456679e+00 3.461651e+00 < Transition dipole moment: 0 -> 3 1.611139e-01 1.345788e+00 -7.302800e-02 1.357364e+00 4.095108e-01 3.420652e+00 -1.856187e-01 3.450075e+00 < Transition dipole moment: 0 -> 4 1.674098e-03 8.951248e-02 1.309264e-01 1.586096e-01 4.255134e-03 2.275181e-01 3.327817e-01 4.031454e-01 > Transition dipole moment: 0 -> 1 1.129447e-01 1.552523e-01 2.539170e-02 1.936608e-01 2.870768e-01 3.946121e-01 6.453929e-02 4.922368e-01 > Transition dipole moment: 0 -> 2 -3.479814e-02 -6.396146e-02 -1.360017e+00 1.361965e+00 -8.844807e-02 -1.625738e-01 -3.456819e+00 3.461770e+00 > Transition dipole moment: 0 -> 3 1.610107e-01 1.345787e+00 -7.286743e-02 1.357342e+00 4.092484e-01 3.420650e+00 -1.852106e-01 3.450019e+00 > Transition dipole moment: 0 -> 4 1.703458e-03 8.977121e-02 1.306504e-01 1.585285e-01 4.329758e-03 2.281757e-01 3.320803e-01 4.029395e-01 < Core kinetic: 4.078713e-05 1.109883e-03 < Core repulsion: 2.185430e+01 5.946906e+02 > Core kinetic: 4.972557e-05 1.353112e-03 > Core repulsion: 2.185421e+01 5.946880e+02 < (inc. core rep.): -1.185675e+01 -3.226411e+02 < Total: -1.185671e+01 -3.226400e+02 < Error: -1.885590e-07 -5.130991e-06 > (inc. core rep.): -1.185675e+01 -3.226412e+02 > Total: -1.185670e+01 -3.226399e+02 > Error: -5.751701e-06 -1.565130e-04 < Atom coordinates: 0 C 1.176790e-04 3.773446e-02 -1.146945e-05 6.227304e-05 1.996822e-02 -6.069371e-06 < Atom coordinates: 1 C 2.822745e+00 -2.831103e-02 3.779761e-03 1.493732e+00 -1.498155e-02 2.000163e-03 < Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882153e-03 -3.501946e-01 1.041310e+00 9.959925e-04 < Atom coordinates: 3 H -6.957649e-01 -9.834569e-01 -1.738328e+00 -3.681829e-01 -5.204230e-01 -9.198835e-01 > Atom coordinates: 0 C 1.176648e-04 3.773446e-02 -1.147159e-05 6.226552e-05 1.996822e-02 -6.070504e-06 > Atom coordinates: 1 C 2.822729e+00 -2.831103e-02 3.779756e-03 1.493724e+00 -1.498155e-02 2.000161e-03 > Atom coordinates: 2 H -6.617720e-01 1.967790e+00 1.882159e-03 -3.501946e-01 1.041310e+00 9.959955e-04 > Atom coordinates: 3 H -6.958134e-01 -9.834569e-01 -1.738328e+00 -3.682086e-01 -5.204230e-01 -9.198835e-01 < Atom coordinates: 5 H 3.499859e+00 9.826353e-01 -1.702087e+00 1.852045e+00 5.199882e-01 -9.007055e-01 < Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100064e-01 < Atom coordinates: 7 H 3.515191e+00 -1.965757e+00 1.799111e-06 1.860159e+00 -1.040234e+00 9.520485e-07 > Atom coordinates: 5 H 3.500098e+00 9.826308e-01 -1.702087e+00 1.852172e+00 5.199858e-01 -9.007055e-01 > Atom coordinates: 6 H 3.458500e+00 9.901936e-01 1.719663e+00 1.830159e+00 5.239879e-01 9.100063e-01 > Atom coordinates: 7 H 3.515191e+00 -1.965752e+00 1.792487e-06 1.860159e+00 -1.040231e+00 9.485434e-07 < Atom momenta: 0 C 5.979785e-03 -3.049044e-03 -5.825173e-04 4.982577e-01 -2.540576e-01 -4.853749e-02 < Atom momenta: 1 C -6.517221e-03 1.770023e-03 1.566761e-05 -5.430389e-01 1.474849e-01 1.305483e-03 < Atom momenta: 2 H -1.566904e-03 1.686446e-03 -3.220021e-05 -1.305603e-01 1.405209e-01 -2.683041e-03 < Atom momenta: 3 H -6.681439e-04 6.205440e-04 9.380304e-04 -5.567221e-02 5.170602e-02 7.816015e-02 < Atom momenta: 4 H -9.597795e-04 2.388548e-04 -3.535779e-04 -7.997237e-02 1.990226e-02 -2.946141e-02 < Atom momenta: 5 H 1.171455e-03 -9.528314e-05 -4.374301e-05 9.760991e-02 -7.939342e-03 -3.644829e-03 < Atom momenta: 6 H 1.281946e-03 -9.801881e-05 5.066111e-05 1.068165e-01 -8.167289e-03 4.221271e-03 < Atom momenta: 7 H 1.278863e-03 -1.073522e-03 7.679314e-06 1.065596e-01 -8.944983e-02 6.398688e-04 > Atom momenta: 0 C 5.977941e-03 -3.048974e-03 -5.827740e-04 4.981041e-01 -2.540517e-01 -4.855888e-02 > Atom momenta: 1 C -7.159215e-03 1.770356e-03 1.515280e-05 -5.965322e-01 1.475126e-01 1.262587e-03 > Atom momenta: 2 H -1.431787e-03 1.686437e-03 -3.215371e-05 -1.193018e-01 1.405201e-01 -2.679166e-03 > Atom momenta: 3 H -1.185541e-03 6.205479e-04 9.381232e-04 -9.878366e-02 5.170634e-02 7.816789e-02 > Atom momenta: 4 H -9.598606e-04 2.388241e-04 -3.535186e-04 -7.997913e-02 1.989970e-02 -2.945647e-02 > Atom momenta: 5 H 2.197920e-03 -1.052572e-04 -4.304926e-05 1.831388e-01 -8.770414e-03 -3.587023e-03 > Atom momenta: 6 H 1.281806e-03 -9.796691e-05 5.059822e-05 1.068048e-01 -8.162964e-03 4.216030e-03 > Atom momenta: 7 H 1.278736e-03 -1.063968e-03 7.621338e-06 1.065490e-01 -8.865370e-02 6.350379e-04 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error: -1.769128e-07 -4.814080e-06 > Error: -1.769128e-07 -4.814081e-06 < Error: -1.943798e-07 -5.289386e-06 > Error: -1.943799e-07 -5.289389e-06 < Error: -1.493853e-07 -4.065012e-06 > Error: -1.493853e-07 -4.065013e-06 < Error: -1.885590e-07 -5.130991e-06 > Error: -1.885590e-07 -5.130993e-06 ------------------------------------------- ---------- Test of PM3/PDDG/HF ------------ ------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg.in > temp.dat command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg.in > temp.dat command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -2.629282e+00 -7.154697e+01 > Energy of MO: 1 occ -1.873774e+00 -5.098839e+01 > Energy of MO: 2 occ -1.814647e+00 -4.937945e+01 > Energy of MO: 3 occ -1.518862e+00 -4.133066e+01 > Energy of MO: 4 occ -1.360332e+00 -3.701681e+01 > Energy of MO: 5 occ -1.297339e+00 -3.530268e+01 > Energy of MO: 6 occ -8.372192e-01 -2.278208e+01 > Energy of MO: 7 unocc -4.854082e-01 -1.320874e+01 > Energy of MO: 8 unocc 2.538952e-02 6.908896e-01 > Energy of MO: 9 unocc 5.487663e-02 1.493281e+00 > Energy of MO: 10 unocc 1.133115e-01 3.083387e+00 > Energy of MO: 11 unocc 2.105790e-01 5.730193e+00 > Energy of MO: 12 unocc 2.265915e-01 6.165917e+00 > Energy of MO: 13 unocc 2.463927e-01 6.704739e+00 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): -1.543797e+01 -4.200919e+02 < Core repulsion energy: 2.185255e+01 5.946430e+02 > Core repulsion energy: 2.292845e+01 6.239197e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 3.097295e+00 -5.315460e-01 -4.924979e-01 3.180932e+00 7.872539e+00 -1.351056e+00 -1.251805e+00 8.085125e+00 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 3.124982e+00 -5.202105e-01 -4.783535e-01 3.203896e+00 7.942912e+00 -1.322243e+00 -1.215854e+00 8.143493e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.819628e+00 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.850509e+00 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.564945e-01 > Mulliken charge(SCF): 0 3 H 1.000000e+00 9.616030e-01 > Mulliken charge(SCF): 0 4 H 1.000000e+00 9.623504e-01 > Mulliken charge(SCF): 0 5 H 1.000000e+00 9.617566e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.710411e-01 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.568911e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg.in > temp.dat command: diff c2h6_pm3pddg.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- ---------- Test of PM3/PDDG/CIS-singlet --------- ---------- Without Davidson for the CIS --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -1.183864e+00 -3.221483e+01 > Energy of MO: 1 occ -8.892432e-01 -2.419773e+01 > Energy of MO: 2 occ -5.523654e-01 -1.503075e+01 > Energy of MO: 3 occ -5.154285e-01 -1.402564e+01 > Energy of MO: 4 occ -4.829271e-01 -1.314122e+01 > Energy of MO: 5 occ -4.739946e-01 -1.289815e+01 > Energy of MO: 6 occ -4.189869e-01 -1.140130e+01 > Energy of MO: 7 unocc 4.851668e-02 1.320217e+00 > Energy of MO: 8 unocc 1.223991e-01 3.330677e+00 > Energy of MO: 9 unocc 1.611899e-01 4.386235e+00 > Energy of MO: 10 unocc 1.699459e-01 4.624502e+00 > Energy of MO: 11 unocc 1.897105e-01 5.162326e+00 > Energy of MO: 12 unocc 1.966073e-01 5.349999e+00 > Energy of MO: 13 unocc 2.208282e-01 6.009090e+00 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): -1.211640e+01 -3.297067e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): -6.916953e-02 3.780573e-02 -1.264734e-01 1.490275e-01 -1.758114e-01 9.609260e-02 -3.214633e-01 3.787903e-01 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): -4.148261e-02 4.914131e-02 -1.123290e-01 1.294352e-01 -1.054383e-01 1.249048e-01 -2.855118e-01 3.289915e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -4.472029e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.638693e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.426586e-01 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.193430e-01 > Mulliken charge(SCF): 0 4 H 1.000000e+00 7.809397e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.238912e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.174791e-01 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.296062e-01 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 1.826198e-01 4.969377e+00 9.424017e-01 (6 -> 7) > Excitation energies: 2 2.065529e-01 5.620635e+00 8.447998e-01 (5 -> 7) > Excitation energies: 3 2.322070e-01 6.318726e+00 6.980250e-01 (6 -> 8) > Excitation energies: 4 2.476460e-01 6.738845e+00 -7.188894e-01 (4 -> 7) > Excitation energies: 5 2.726589e-01 7.419485e+00 8.279773e-01 (3 -> 7) > Excitation energies: 6 2.849058e-01 7.752742e+00 5.185553e-01 (6 -> 10) > Excitation energies: 7 3.030159e-01 8.245549e+00 4.604545e-01 (6 -> 11) > Excitation energies: 8 3.121748e-01 8.494777e+00 5.148605e-01 (6 -> 9) > Excitation energies: 9 3.242670e-01 8.823824e+00 6.623743e-01 (2 -> 7) > Excitation energies: 10 3.296387e-01 8.969996e+00 5.791299e-01 (4 -> 8) > Excitation energies: 11 3.389468e-01 9.223286e+00 6.168510e-01 (5 -> 8) > Excitation energies: 12 3.529374e-01 9.603994e+00 4.425559e-01 (6 -> 11) > Excitation energies: 13 3.584336e-01 9.753553e+00 6.151858e-01 (6 -> 12) > Excitation energies: 14 3.595101e-01 9.782846e+00 5.518964e-01 (6 -> 13) > Excitation energies: 15 3.684911e-01 1.002723e+01 6.659104e-01 (5 -> 9) > Excitation energies: 16 3.686390e-01 1.003126e+01 4.421610e-01 (3 -> 12) > Excitation energies: 17 3.792323e-01 1.031952e+01 -5.604675e-01 (5 -> 10) > Excitation energies: 18 3.831233e-01 1.042540e+01 4.434182e-01 (5 -> 11) > Excitation energies: 19 3.887728e-01 1.057913e+01 5.816743e-01 (5 -> 11) > Excitation energies: 20 3.907317e-01 1.063244e+01 6.141892e-01 (4 -> 10) > Excitation energies: 21 4.001384e-01 1.088841e+01 7.180138e-01 (4 -> 11) > Excitation energies: 22 4.172708e-01 1.135461e+01 6.720964e-01 (5 -> 12) > Excitation energies: 23 4.288131e-01 1.166869e+01 5.993155e-01 (3 -> 8) > Excitation energies: 24 4.381509e-01 1.192279e+01 8.644706e-01 (2 -> 8) > Excitation energies: 25 4.425345e-01 1.204207e+01 6.735038e-01 (4 -> 13) > Excitation energies: 26 4.542061e-01 1.235968e+01 -5.814526e-01 (3 -> 10) > Excitation energies: 27 4.612135e-01 1.255036e+01 -4.718605e-01 (3 -> 9) > Excitation energies: 28 4.703602e-01 1.279926e+01 5.454582e-01 (2 -> 9) > Excitation energies: 29 4.734775e-01 1.288408e+01 5.703905e-01 (3 -> 11) > Excitation energies: 30 4.753075e-01 1.293388e+01 5.087243e-01 (2 -> 10) > Excitation energies: 31 4.797449e-01 1.305463e+01 4.731125e-01 (2 -> 10) > Excitation energies: 32 4.949691e-01 1.346890e+01 6.982788e-01 (2 -> 11) > Excitation energies: 33 4.977269e-01 1.354395e+01 7.636288e-01 (3 -> 13) > Excitation energies: 34 4.993395e-01 1.358783e+01 9.241312e-01 (2 -> 12) > Excitation energies: 35 5.221793e-01 1.420933e+01 9.491639e-01 (2 -> 13) > Excitation energies: 36 6.778097e-01 1.844429e+01 9.844890e-01 (1 -> 7) > Excitation energies: 37 7.554866e-01 2.055800e+01 9.740940e-01 (1 -> 8) > Excitation energies: 38 7.825103e-01 2.129336e+01 9.687021e-01 (1 -> 9) > Excitation energies: 39 7.922281e-01 2.155780e+01 9.542148e-01 (1 -> 10) > Excitation energies: 40 8.137758e-01 2.214414e+01 9.457256e-01 (1 -> 11) > Excitation energies: 41 8.208630e-01 2.233700e+01 9.182416e-01 (1 -> 12) > Excitation energies: 42 8.400591e-01 2.285935e+01 9.156168e-01 (1 -> 13) > Excitation energies: 43 9.502035e-01 2.585656e+01 9.501401e-01 (0 -> 7) > Excitation energies: 44 1.050697e+00 2.859114e+01 9.772127e-01 (0 -> 8) > Excitation energies: 45 1.083891e+00 2.949440e+01 9.756590e-01 (0 -> 9) > Excitation energies: 46 1.094203e+00 2.977501e+01 9.602365e-01 (0 -> 10) > Excitation energies: 47 1.109766e+00 3.019851e+01 9.485743e-01 (0 -> 11) > Excitation energies: 48 1.115012e+00 3.034127e+01 9.551015e-01 (0 -> 12) > Excitation energies: 49 1.142102e+00 3.107842e+01 9.858718e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 -6.916953e-02 3.780573e-02 -1.264734e-01 1.490275e-01 -1.758114e-01 9.609260e-02 -3.214633e-01 3.787903e-01 > Total dipole moment: 1 3.302374e-01 1.698223e-01 -4.039795e-01 5.487219e-01 8.393799e-01 4.316452e-01 -1.026814e+00 1.394712e+00 > Total dipole moment: 2 7.070913e-01 2.048747e-01 -1.109206e-01 7.444831e-01 1.797247e+00 5.207396e-01 -2.819322e-01 1.892288e+00 > Total dipole moment: 3 -5.015343e-02 3.023693e-02 -1.223686e-01 1.356603e-01 -1.274773e-01 7.685463e-02 -3.110301e-01 3.448142e-01 > Total dipole moment: 4 2.728241e-01 -2.787862e-02 -1.181174e-01 2.986000e-01 6.934499e-01 -7.086039e-02 -3.002245e-01 7.589655e-01 > Total dipole moment: 5 -6.253181e-01 1.346142e-01 -7.234533e-02 6.437217e-01 -1.589400e+00 3.421553e-01 -1.838835e-01 1.636178e+00 > Total dipole moment: 6 7.541295e-02 1.236340e-01 -2.714161e-01 3.076348e-01 1.916806e-01 3.142463e-01 -6.898710e-01 7.819298e-01 > Total dipole moment: 7 9.340317e-02 1.253911e-01 -2.631986e-01 3.061382e-01 2.374072e-01 3.187125e-01 -6.689842e-01 7.781258e-01 > Total dipole moment: 8 5.912433e-03 7.171642e-02 -3.371686e-01 3.447620e-01 1.502791e-02 1.822850e-01 -8.569973e-01 8.762979e-01 > Total dipole moment: 9 -1.230643e-01 5.914818e-02 -2.837616e-01 3.149031e-01 -3.127983e-01 1.503397e-01 -7.212502e-01 8.004040e-01 > Total dipole moment: 10 -1.282378e-01 -6.280367e-02 -2.470288e-02 1.449119e-01 -3.259480e-01 -1.596310e-01 -6.278848e-02 3.683294e-01 > Total dipole moment: 11 1.185786e-01 3.530793e-02 -5.984394e-02 1.374366e-01 3.013967e-01 8.974383e-02 -1.521081e-01 3.493291e-01 > Total dipole moment: 12 2.381189e-01 -1.354599e-02 -2.647123e-01 3.563098e-01 6.052380e-01 -3.443049e-02 -6.728316e-01 9.056494e-01 > Total dipole moment: 13 4.158902e-01 -6.893517e-02 -2.767806e-01 5.043057e-01 1.057088e+00 -1.752158e-01 -7.035063e-01 1.281817e+00 > Total dipole moment: 14 4.679997e-01 2.070917e-01 -3.194122e-01 6.032701e-01 1.189537e+00 5.263746e-01 -8.118649e-01 1.533360e+00 > Total dipole moment: 15 4.718329e-01 1.757619e-01 -2.198306e-01 5.494034e-01 1.199280e+00 4.467423e-01 -5.587538e-01 1.396444e+00 > Total dipole moment: 16 1.875711e-01 -7.576602e-03 -1.825725e-01 2.618645e-01 4.767582e-01 -1.925781e-02 -4.640530e-01 6.655933e-01 > Total dipole moment: 17 2.563739e-01 2.642900e-01 -2.510985e-01 4.456762e-01 6.516377e-01 6.717584e-01 -6.382289e-01 1.132796e+00 > Total dipole moment: 18 1.167511e-01 1.337486e-01 -1.713300e-01 2.467255e-01 2.967517e-01 3.399551e-01 -4.354774e-01 6.271138e-01 > Total dipole moment: 19 6.612155e-02 1.644202e-01 -1.646304e-01 2.418868e-01 1.680643e-01 4.179145e-01 -4.184489e-01 6.148151e-01 > Total dipole moment: 20 3.157039e-01 6.949803e-02 -2.181294e-01 3.899735e-01 8.024394e-01 1.766464e-01 -5.544298e-01 9.912140e-01 > Total dipole moment: 21 4.560933e-01 -1.600405e-02 -2.361809e-01 5.138664e-01 1.159274e+00 -4.067825e-02 -6.003121e-01 1.306118e+00 > Total dipole moment: 22 6.754917e-01 3.084538e-02 -6.495579e-02 6.793083e-01 1.716929e+00 7.840114e-02 -1.651012e-01 1.726630e+00 > Total dipole moment: 23 -5.162990e-01 -1.616782e-03 5.078906e-02 5.187936e-01 -1.312301e+00 -4.109450e-03 1.290929e-01 1.318642e+00 > Total dipole moment: 24 -8.241181e-01 -1.209394e-01 3.011074e-02 8.334889e-01 -2.094700e+00 -3.073973e-01 7.653387e-02 2.118518e+00 > Total dipole moment: 25 7.187702e-01 1.996103e-01 -9.165379e-02 7.515818e-01 1.826932e+00 5.073588e-01 -2.329607e-01 1.910331e+00 > Total dipole moment: 26 -2.815327e-01 1.141199e-01 -2.290820e-01 3.804767e-01 -7.155849e-01 2.900638e-01 -5.822684e-01 9.670756e-01 > Total dipole moment: 27 -1.447905e-01 1.214687e-01 -1.629087e-01 2.495159e-01 -3.680207e-01 3.087428e-01 -4.140726e-01 6.342062e-01 > Total dipole moment: 28 -4.210068e-01 6.067616e-02 -2.530746e-01 4.949496e-01 -1.070093e+00 1.542235e-01 -6.432517e-01 1.258037e+00 > Total dipole moment: 29 -5.295781e-01 1.010359e-01 -1.905744e-01 5.718215e-01 -1.346054e+00 2.568078e-01 -4.843918e-01 1.453426e+00 > Total dipole moment: 30 -9.614549e-02 -3.963204e-02 -1.960185e-01 2.218961e-01 -2.443775e-01 -1.007346e-01 -4.982293e-01 5.640038e-01 > Total dipole moment: 31 -1.277855e-01 8.425605e-02 -2.034138e-01 2.545691e-01 -3.247985e-01 2.141576e-01 -5.170265e-01 6.470501e-01 > Total dipole moment: 32 -4.096342e-01 5.166780e-02 -2.794206e-01 4.985435e-01 -1.041187e+00 1.313265e-01 -7.102165e-01 1.267171e+00 > Total dipole moment: 33 -5.333281e-01 2.654239e-01 -1.126883e-01 6.062898e-01 -1.355585e+00 6.746404e-01 -2.864252e-01 1.541035e+00 > Total dipole moment: 34 4.756846e-02 -2.817599e-01 -2.239975e-01 3.630789e-01 1.209070e-01 -7.161625e-01 -5.693451e-01 9.228548e-01 > Total dipole moment: 35 -2.692223e-01 2.167833e-01 -1.792474e-01 3.893652e-01 -6.842950e-01 5.510082e-01 -4.556016e-01 9.896679e-01 > Total dipole moment: 36 -2.837216e-02 -7.766196e-02 -3.984760e-02 9.178339e-02 -7.211484e-02 -1.973971e-01 -1.012825e-01 2.332902e-01 > Total dipole moment: 37 -7.862146e-01 -2.607425e-01 2.878782e-01 8.769230e-01 -1.998359e+00 -6.627416e-01 7.317135e-01 2.228916e+00 > Total dipole moment: 38 -1.572740e-01 -6.472227e-02 -1.175967e-01 2.067681e-01 -3.997506e-01 -1.645076e-01 -2.989010e-01 5.255522e-01 > Total dipole moment: 39 -1.654757e-01 -5.275187e-02 -1.797840e-01 2.499745e-01 -4.205972e-01 -1.340819e-01 -4.569655e-01 6.353719e-01 > Total dipole moment: 40 -3.677114e-02 -9.406903e-02 -1.849322e-01 2.107155e-01 -9.346295e-02 -2.390997e-01 -4.700508e-01 5.355854e-01 > Total dipole moment: 41 3.337707e-01 -3.142067e-01 -4.828386e-02 4.609339e-01 8.483606e-01 -7.986340e-01 -1.227254e-01 1.171577e+00 > Total dipole moment: 42 6.065872e-02 1.358753e-01 -5.870384e-03 1.489163e-01 1.541791e-01 3.453607e-01 -1.492103e-02 3.785074e-01 > Total dipole moment: 43 -4.931368e-01 5.863529e-02 -4.478252e-02 4.986256e-01 -1.253429e+00 1.490361e-01 -1.138258e-01 1.267380e+00 > Total dipole moment: 44 -1.266927e+00 -1.216234e-01 2.885566e-01 1.305053e+00 -3.220209e+00 -3.091359e-01 7.334378e-01 3.317113e+00 > Total dipole moment: 45 -6.404794e-01 8.938369e-02 -1.242970e-01 6.585234e-01 -1.627937e+00 2.271907e-01 -3.159316e-01 1.673800e+00 > Total dipole moment: 46 -6.421855e-01 8.966177e-02 -1.834560e-01 6.738676e-01 -1.632273e+00 2.278975e-01 -4.662987e-01 1.712801e+00 > Total dipole moment: 47 -4.985683e-01 3.879131e-02 -1.855200e-01 5.333787e-01 -1.267235e+00 9.859770e-02 -4.715448e-01 1.355714e+00 > Total dipole moment: 48 -1.164647e-01 -2.168413e-01 -5.915638e-02 2.531475e-01 -2.960238e-01 -5.511558e-01 -1.503606e-01 6.434369e-01 > Total dipole moment: 49 -3.935856e-01 3.326413e-01 -6.780496e-03 5.153696e-01 -1.000395e+00 8.454900e-01 -1.723431e-02 1.309939e+00 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 -4.148261e-02 4.914131e-02 -1.123290e-01 1.294352e-01 -1.054383e-01 1.249048e-01 -2.855118e-01 3.289915e-01 > Electronic dipole moment: 1 3.579243e-01 1.811578e-01 -3.898351e-01 5.593741e-01 9.097531e-01 4.604574e-01 -9.908621e-01 1.421787e+00 > Electronic dipole moment: 2 7.347782e-01 2.162103e-01 -9.677623e-02 7.720178e-01 1.867620e+00 5.495518e-01 -2.459807e-01 1.962274e+00 > Electronic dipole moment: 3 -2.246652e-02 4.157251e-02 -1.082242e-01 1.180911e-01 -5.710420e-02 1.056668e-01 -2.750786e-01 3.001576e-01 > Electronic dipole moment: 4 3.005110e-01 -1.654303e-02 -1.039730e-01 3.184194e-01 7.638230e-01 -4.204820e-02 -2.642730e-01 8.093416e-01 > Electronic dipole moment: 5 -5.976312e-01 1.459498e-01 -5.820093e-02 6.179416e-01 -1.519027e+00 3.709675e-01 -1.479320e-01 1.570651e+00 > Electronic dipole moment: 6 1.030999e-01 1.349696e-01 -2.572717e-01 3.082776e-01 2.620538e-01 3.430585e-01 -6.539195e-01 7.835636e-01 > Electronic dipole moment: 7 1.210901e-01 1.367267e-01 -2.490542e-01 3.088446e-01 3.077803e-01 3.475247e-01 -6.330327e-01 7.850048e-01 > Electronic dipole moment: 8 3.359935e-02 8.305200e-02 -3.230242e-01 3.352181e-01 8.540104e-02 2.110972e-01 -8.210458e-01 8.520396e-01 > Electronic dipole moment: 9 -9.537737e-02 7.048376e-02 -2.696172e-01 2.945475e-01 -2.424251e-01 1.791519e-01 -6.852987e-01 7.486652e-01 > Electronic dipole moment: 10 -1.005509e-01 -5.146809e-02 -1.055848e-02 1.134501e-01 -2.555748e-01 -1.308189e-01 -2.683699e-02 2.883614e-01 > Electronic dipole moment: 11 1.462655e-01 4.664352e-02 -4.569954e-02 1.601801e-01 3.717698e-01 1.185560e-01 -1.161567e-01 4.071372e-01 > Electronic dipole moment: 12 2.658058e-01 -2.210411e-03 -2.505679e-01 3.652970e-01 6.756112e-01 -5.618306e-03 -6.368801e-01 9.284925e-01 > Electronic dipole moment: 13 4.435771e-01 -5.759958e-02 -2.626362e-01 5.187062e-01 1.127461e+00 -1.464036e-01 -6.675548e-01 1.318420e+00 > Electronic dipole moment: 14 4.956866e-01 2.184272e-01 -3.052678e-01 6.217749e-01 1.259910e+00 5.551868e-01 -7.759134e-01 1.580394e+00 > Electronic dipole moment: 15 4.995198e-01 1.870975e-01 -2.056862e-01 5.716925e-01 1.269653e+00 4.755545e-01 -5.228023e-01 1.453098e+00 > Electronic dipole moment: 16 2.152580e-01 3.758981e-03 -1.684281e-01 2.733462e-01 5.471313e-01 9.554380e-03 -4.281015e-01 6.947769e-01 > Electronic dipole moment: 17 2.840608e-01 2.756256e-01 -2.369541e-01 4.613104e-01 7.220108e-01 7.005706e-01 -6.022774e-01 1.172534e+00 > Electronic dipole moment: 18 1.444380e-01 1.450842e-01 -1.571856e-01 2.581067e-01 3.671249e-01 3.687673e-01 -3.995259e-01 6.560419e-01 > Electronic dipole moment: 19 9.380847e-02 1.757558e-01 -1.504860e-01 2.496721e-01 2.384374e-01 4.467267e-01 -3.824974e-01 6.346034e-01 > Electronic dipole moment: 20 3.433908e-01 8.083361e-02 -2.039850e-01 4.075061e-01 8.728125e-01 2.054586e-01 -5.184783e-01 1.035777e+00 > Electronic dipole moment: 21 4.837802e-01 -4.668467e-03 -2.220365e-01 5.323207e-01 1.229647e+00 -1.186606e-02 -5.643606e-01 1.353024e+00 > Electronic dipole moment: 22 7.031786e-01 4.218096e-02 -5.081139e-02 7.062728e-01 1.787302e+00 1.072133e-01 -1.291497e-01 1.795167e+00 > Electronic dipole moment: 23 -4.886121e-01 9.718802e-03 6.493346e-02 4.930036e-01 -1.241928e+00 2.470274e-02 1.650444e-01 1.253090e+00 > Electronic dipole moment: 24 -7.964312e-01 -1.096038e-01 4.425514e-02 8.051548e-01 -2.024327e+00 -2.785851e-01 1.124854e-01 2.046500e+00 > Electronic dipole moment: 25 7.464571e-01 2.109459e-01 -7.750939e-02 7.795537e-01 1.897305e+00 5.361710e-01 -1.970092e-01 1.981428e+00 > Electronic dipole moment: 26 -2.538458e-01 1.254554e-01 -2.149376e-01 3.554925e-01 -6.452118e-01 3.188760e-01 -5.463169e-01 9.035719e-01 > Electronic dipole moment: 27 -1.171035e-01 1.328043e-01 -1.487643e-01 2.312597e-01 -2.976476e-01 3.375550e-01 -3.781211e-01 5.878036e-01 > Electronic dipole moment: 28 -3.933199e-01 7.201175e-02 -2.389302e-01 4.658046e-01 -9.997197e-01 1.830356e-01 -6.073002e-01 1.183957e+00 > Electronic dipole moment: 29 -5.018912e-01 1.123715e-01 -1.764300e-01 5.437368e-01 -1.275680e+00 2.856199e-01 -4.484404e-01 1.382041e+00 > Electronic dipole moment: 30 -6.845857e-02 -2.829645e-02 -1.818741e-01 1.963808e-01 -1.740044e-01 -7.192242e-02 -4.622778e-01 4.991504e-01 > Electronic dipole moment: 31 -1.000986e-01 9.559163e-02 -1.892694e-01 2.344790e-01 -2.544254e-01 2.429697e-01 -4.810750e-01 5.959863e-01 > Electronic dipole moment: 32 -3.819473e-01 6.300338e-02 -2.652762e-01 4.692810e-01 -9.708134e-01 1.601387e-01 -6.742650e-01 1.192793e+00 > Electronic dipole moment: 33 -5.056412e-01 2.767595e-01 -9.854392e-02 5.847903e-01 -1.285212e+00 7.034526e-01 -2.504737e-01 1.486389e+00 > Electronic dipole moment: 34 7.525538e-02 -2.704244e-01 -2.098531e-01 3.504726e-01 1.912801e-01 -6.873503e-01 -5.333936e-01 8.908127e-01 > Electronic dipole moment: 35 -2.415354e-01 2.281188e-01 -1.651030e-01 3.709940e-01 -6.139219e-01 5.798204e-01 -4.196502e-01 9.429730e-01 > Electronic dipole moment: 36 -6.852437e-04 -6.632638e-02 -2.570320e-02 7.113587e-02 -1.741716e-03 -1.685849e-01 -6.533102e-02 1.808094e-01 > Electronic dipole moment: 37 -7.585277e-01 -2.494070e-01 3.020226e-01 8.536895e-01 -1.927985e+00 -6.339294e-01 7.676650e-01 2.169863e+00 > Electronic dipole moment: 38 -1.295870e-01 -5.338669e-02 -1.034523e-01 1.741991e-01 -3.293775e-01 -1.356955e-01 -2.629495e-01 4.427699e-01 > Electronic dipole moment: 39 -1.377887e-01 -4.141628e-02 -1.656396e-01 2.194027e-01 -3.502241e-01 -1.052697e-01 -4.210140e-01 5.576661e-01 > Electronic dipole moment: 40 -9.084232e-03 -8.273345e-02 -1.707878e-01 1.899890e-01 -2.308982e-02 -2.102875e-01 -4.340993e-01 4.829039e-01 > Electronic dipole moment: 41 3.614576e-01 -3.028711e-01 -3.413946e-02 4.728086e-01 9.187337e-01 -7.698218e-01 -8.677387e-02 1.201760e+00 > Electronic dipole moment: 42 8.834563e-02 1.472109e-01 8.274017e-03 1.718850e-01 2.245522e-01 3.741729e-01 2.103046e-02 4.368883e-01 > Electronic dipole moment: 43 -4.654499e-01 6.997088e-02 -3.063812e-02 4.716760e-01 -1.183056e+00 1.778483e-01 -7.787434e-02 1.198881e+00 > Electronic dipole moment: 44 -1.239240e+00 -1.102878e-01 3.027010e-01 1.280433e+00 -3.149836e+00 -2.803237e-01 7.693893e-01 3.254536e+00 > Electronic dipole moment: 45 -6.127925e-01 1.007193e-01 -1.101526e-01 6.307080e-01 -1.557563e+00 2.560029e-01 -2.799801e-01 1.603100e+00 > Electronic dipole moment: 46 -6.144986e-01 1.009974e-01 -1.693116e-01 6.453491e-01 -1.561900e+00 2.567097e-01 -4.303472e-01 1.640314e+00 > Electronic dipole moment: 47 -4.708814e-01 5.012690e-02 -1.713756e-01 5.035986e-01 -1.196861e+00 1.274099e-01 -4.355934e-01 1.280020e+00 > Electronic dipole moment: 48 -8.877777e-02 -2.055058e-01 -4.501198e-02 2.283423e-01 -2.256506e-01 -5.223436e-01 -1.144091e-01 5.803882e-01 > Electronic dipole moment: 49 -3.658987e-01 3.439769e-01 7.363905e-03 5.022511e-01 -9.300219e-01 8.743022e-01 1.871718e-02 1.276595e+00 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 1.856681e-01 2.870231e-01 -1.040716e+00 1.095420e+00 4.719214e-01 7.295402e-01 -2.645237e+00 2.784281e+00 > Transition dipole moment: 0 -> 2 1.595671e+00 1.423122e-02 9.108594e-02 1.598332e+00 4.055791e+00 3.617217e-02 2.315174e-01 4.062555e+00 > Transition dipole moment: 0 -> 3 -1.300415e-01 -7.901791e-01 -6.550971e-03 8.008350e-01 -3.305326e-01 -2.008435e+00 -1.665091e-02 2.035520e+00 > Transition dipole moment: 0 -> 4 -4.195994e-01 9.236227e-01 2.195288e-01 1.037948e+00 -1.066516e+00 2.347615e+00 5.579867e-01 2.638200e+00 > Transition dipole moment: 0 -> 5 1.460256e-01 9.764678e-02 -2.156318e-01 2.781285e-01 3.711602e-01 2.481934e-01 -5.480814e-01 7.069322e-01 > Transition dipole moment: 0 -> 6 4.926726e-01 2.334903e-01 1.237397e-01 5.590666e-01 1.252249e+00 5.934733e-01 3.145150e-01 1.421006e+00 > Transition dipole moment: 0 -> 7 -3.719776e-01 -9.025651e-02 -4.413429e-02 3.853069e-01 -9.454729e-01 -2.294092e-01 -1.121782e-01 9.793526e-01 > Transition dipole moment: 0 -> 8 -9.254622e-02 -2.312191e-01 8.618217e-01 8.970863e-01 -2.352291e-01 -5.877005e-01 2.190533e+00 2.280166e+00 > Transition dipole moment: 0 -> 9 -2.443619e-02 1.216179e-01 2.428166e-01 2.726682e-01 -6.211060e-02 3.091220e-01 6.171784e-01 6.930536e-01 > Transition dipole moment: 0 -> 10 9.891146e-02 4.710173e-01 1.233846e-01 4.968546e-01 2.514079e-01 1.197207e+00 3.136124e-01 1.262879e+00 > Transition dipole moment: 0 -> 11 9.797670e-02 1.253554e-01 3.313305e-01 3.675504e-01 2.490320e-01 3.186216e-01 8.421583e-01 9.342201e-01 > Transition dipole moment: 0 -> 12 6.139756e-02 2.259158e-01 2.852432e-01 3.690140e-01 1.560571e-01 5.742209e-01 7.250160e-01 9.379401e-01 > Transition dipole moment: 0 -> 13 6.900588e-02 1.264067e-01 4.519615e-02 1.509409e-01 1.753955e-01 3.212937e-01 1.148772e-01 3.836535e-01 > Transition dipole moment: 0 -> 14 -8.264238e-02 -6.463241e-02 1.191986e-02 1.055897e-01 -2.100560e-01 -1.642792e-01 3.029727e-02 2.683824e-01 > Transition dipole moment: 0 -> 15 1.257822e-01 -3.760236e-02 -1.562902e-03 1.312918e-01 3.197064e-01 -9.557569e-02 -3.972500e-03 3.337105e-01 > Transition dipole moment: 0 -> 16 -3.603885e-02 9.455879e-01 3.118495e-01 9.963360e-01 -9.160165e-02 2.403445e+00 7.926424e-01 2.532434e+00 > Transition dipole moment: 0 -> 17 5.373780e-02 -2.077540e-01 9.323005e-01 9.566785e-01 1.365879e-01 -5.280581e-01 2.369672e+00 2.431635e+00 > Transition dipole moment: 0 -> 18 2.878255e-02 1.919271e-01 -1.985640e-01 2.776547e-01 7.315795e-02 4.878303e-01 -5.046994e-01 7.057279e-01 > Transition dipole moment: 0 -> 19 -7.855972e-02 -1.717629e-01 9.822438e-02 2.128900e-01 -1.996789e-01 -4.365778e-01 2.496615e-01 5.411125e-01 > Transition dipole moment: 0 -> 20 1.891290e-01 -1.194245e-01 -1.260508e-01 2.567504e-01 4.807181e-01 -3.035467e-01 -3.203893e-01 6.525947e-01 > Transition dipole moment: 0 -> 21 9.859734e-02 -5.894477e-02 -8.169637e-03 1.151636e-01 2.506095e-01 -1.498227e-01 -2.076515e-02 2.927168e-01 > Transition dipole moment: 0 -> 22 -3.425654e-01 -4.099963e-01 1.033940e-02 5.343734e-01 -8.707145e-01 -1.042107e+00 2.628015e-02 1.358242e+00 > Transition dipole moment: 0 -> 23 -1.889182e-02 -4.721906e-02 -1.736576e-01 1.809516e-01 -4.801823e-02 -1.200189e-01 -4.413937e-01 4.599333e-01 > Transition dipole moment: 0 -> 24 -4.837467e-02 -1.712225e-02 4.068619e-01 4.100852e-01 -1.229562e-01 -4.352044e-02 1.034140e+00 1.042333e+00 > Transition dipole moment: 0 -> 25 2.944012e-01 -3.803393e-01 1.399574e-01 5.009172e-01 7.482933e-01 -9.667262e-01 3.557363e-01 1.273205e+00 > Transition dipole moment: 0 -> 26 -6.658155e-02 -1.073978e-01 2.405517e-01 2.717214e-01 -1.692335e-01 -2.729780e-01 6.114216e-01 6.906470e-01 > Transition dipole moment: 0 -> 27 1.453939e-01 -1.181461e-01 -8.596315e-02 2.061251e-01 3.695545e-01 -3.002976e-01 -2.184966e-01 5.239178e-01 > Transition dipole moment: 0 -> 28 -1.515362e-01 1.131731e-01 -3.059297e-01 3.596726e-01 -3.851666e-01 2.876574e-01 -7.775960e-01 9.141967e-01 > Transition dipole moment: 0 -> 29 5.527445e-03 1.402129e-01 6.021737e-02 1.526969e-01 1.404937e-02 3.563857e-01 1.530573e-01 3.881169e-01 > Transition dipole moment: 0 -> 30 1.693522e-01 7.698260e-04 -6.175566e-02 1.802624e-01 4.304504e-01 1.956703e-03 -1.569673e-01 4.581813e-01 > Transition dipole moment: 0 -> 31 -1.405816e-01 -2.518402e-01 -1.769320e-01 3.383661e-01 -3.573228e-01 -6.401141e-01 -4.497164e-01 8.600409e-01 > Transition dipole moment: 0 -> 32 -1.950588e-01 3.255686e-01 1.219439e-01 3.986392e-01 -4.957902e-01 8.275131e-01 3.099506e-01 1.013240e+00 > Transition dipole moment: 0 -> 33 2.665208e-01 -2.468081e-02 1.050236e-02 2.678670e-01 6.774283e-01 -6.273237e-02 2.669435e-02 6.808503e-01 > Transition dipole moment: 0 -> 34 5.573387e-02 1.774856e-01 1.659428e-01 2.492878e-01 1.416614e-01 4.511234e-01 4.217845e-01 6.336264e-01 > Transition dipole moment: 0 -> 35 4.734546e-02 -5.761178e-02 -1.526441e-01 1.698851e-01 1.203402e-01 -1.464346e-01 -3.879828e-01 4.318049e-01 > Transition dipole moment: 0 -> 36 8.672275e-01 1.151043e-01 -9.178147e-02 8.796343e-01 2.204273e+00 2.925660e-01 -2.332853e-01 2.235808e+00 > Transition dipole moment: 0 -> 37 9.196600e-01 6.774371e-02 1.279918e-01 9.309917e-01 2.337543e+00 1.721874e-01 3.253228e-01 2.366345e+00 > Transition dipole moment: 0 -> 38 3.774841e-01 -2.657297e-01 2.768108e-02 4.624638e-01 9.594692e-01 -6.754176e-01 7.035830e-02 1.175466e+00 > Transition dipole moment: 0 -> 39 5.285220e-01 -7.992371e-02 1.434778e-02 5.347234e-01 1.343369e+00 -2.031458e-01 3.646843e-02 1.359132e+00 > Transition dipole moment: 0 -> 40 2.839185e-01 2.806435e-03 8.926366e-02 2.976333e-01 7.216489e-01 7.133246e-03 2.268856e-01 7.565085e-01 > Transition dipole moment: 0 -> 41 2.746195e-01 -2.873929e-02 2.720492e-02 2.774561e-01 6.980132e-01 -7.304800e-02 6.914803e-02 7.052233e-01 > Transition dipole moment: 0 -> 42 -6.704784e-01 6.083929e-02 -2.653014e-02 6.737555e-01 -1.704186e+00 1.546381e-01 -6.743290e-02 1.712516e+00 > Transition dipole moment: 0 -> 43 1.869297e+00 -1.341121e-01 3.765641e-02 1.874480e+00 4.751279e+00 -3.408789e-01 9.571308e-02 4.764453e+00 > Transition dipole moment: 0 -> 44 -1.639753e-01 -7.712164e-03 9.876913e-02 1.915795e-01 -4.167837e-01 -1.960237e-02 2.510461e-01 4.869466e-01 > Transition dipole moment: 0 -> 45 -1.985623e-01 1.743941e-02 1.504764e-01 2.497484e-01 -5.046952e-01 4.432656e-02 3.824729e-01 6.347973e-01 > Transition dipole moment: 0 -> 46 -3.605704e-01 2.992894e-02 -3.169477e-01 4.810017e-01 -9.164787e-01 7.607180e-02 -8.056009e-01 1.222585e+00 > Transition dipole moment: 0 -> 47 -3.269868e-01 2.952131e-02 -3.195000e-02 3.298677e-01 -8.311177e-01 7.503571e-02 -8.120881e-02 8.384401e-01 > Transition dipole moment: 0 -> 48 2.856118e-02 -7.392114e-02 -7.894650e-02 1.118599e-01 7.259530e-02 -1.878888e-01 -2.006620e-01 2.843194e-01 > Transition dipole moment: 0 -> 49 2.022321e-01 -1.573877e-02 2.777219e-02 2.047360e-01 5.140228e-01 -4.000398e-02 7.058989e-02 5.203871e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- ---------- Test of PM3/PDDG/CIS-singlet --------- ---------- With Davidson for the CIS --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -1.346337e+00 -3.663598e+01 > Energy of MO: 1 occ -8.072352e-01 -2.196616e+01 > Energy of MO: 2 occ -5.380398e-01 -1.464093e+01 > Energy of MO: 3 occ -5.322113e-01 -1.448232e+01 > Energy of MO: 4 occ -4.660979e-01 -1.268327e+01 > Energy of MO: 5 occ -4.601332e-01 -1.252096e+01 > Energy of MO: 6 occ -4.000234e-01 -1.088528e+01 > Energy of MO: 7 unocc 2.675095e-02 7.279363e-01 > Energy of MO: 8 unocc 1.358127e-01 3.695680e+00 > Energy of MO: 9 unocc 1.588847e-01 4.323506e+00 > Energy of MO: 10 unocc 1.659357e-01 4.515375e+00 > Energy of MO: 11 unocc 1.877908e-01 5.110090e+00 > Energy of MO: 12 unocc 1.920303e-01 5.225451e+00 > Energy of MO: 13 unocc 2.097770e-01 5.708368e+00 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): -1.210544e+01 -3.294083e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): -1.178675e+00 -2.996967e-02 -1.856948e-02 1.179202e+00 -2.995893e+00 -7.617533e-02 -4.719891e-02 2.997233e+00 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): -1.150988e+00 -1.863409e-02 -4.425076e-03 1.151147e+00 -2.925520e+00 -4.736314e-02 -1.124742e-02 2.925925e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -4.098449e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.279280e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.537311e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 9.333092e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 9.318191e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 6.177778e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 6.185509e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 6.339366e-02 < < Davidson iter=10 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 9.660569e-02 2.628796e+00 9.836276e-01 (6 -> 7) > Excitation energies: 2 2.113245e-01 5.750479e+00 9.737263e-01 (5 -> 7) > Excitation energies: 3 2.164711e-01 5.890526e+00 9.731137e-01 (4 -> 7) > Excitation energies: 4 2.625222e-01 7.143649e+00 -8.282143e-01 (6 -> 8) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 < Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 < Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 > Total dipole moment: 0 -1.178675e+00 -2.996967e-02 -1.856948e-02 1.179202e+00 -2.995893e+00 -7.617533e-02 -4.719891e-02 2.997233e+00 > Total dipole moment: 1 -2.923800e+00 -5.143029e-02 -3.300197e-02 2.924438e+00 -7.431559e+00 -1.307228e-01 -8.388267e-02 7.433182e+00 > Total dipole moment: 2 -1.949482e+00 -1.277820e-01 4.159680e-03 1.953670e+00 -4.955090e+00 -3.247896e-01 1.057286e-02 4.965735e+00 > Total dipole moment: 3 -2.091712e+00 1.369862e-01 -1.353540e-02 2.096236e+00 -5.316602e+00 3.481843e-01 -3.440356e-02 5.328102e+00 > Total dipole moment: 4 -2.720697e+00 -7.438454e-02 -4.505176e-02 2.722086e+00 -6.915323e+00 -1.890667e-01 -1.145102e-01 6.918855e+00 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 > Electronic dipole moment: 0 -1.150988e+00 -1.863409e-02 -4.425076e-03 1.151147e+00 -2.925520e+00 -4.736314e-02 -1.124742e-02 2.925925e+00 > Electronic dipole moment: 1 -2.896113e+00 -4.009471e-02 -1.885757e-02 2.896452e+00 -7.361186e+00 -1.019106e-01 -4.793118e-02 7.362048e+00 > Electronic dipole moment: 2 -1.921795e+00 -1.164464e-01 1.830408e-02 1.925407e+00 -4.884717e+00 -2.959774e-01 4.652434e-02 4.893897e+00 > Electronic dipole moment: 3 -2.064025e+00 1.483218e-01 6.090022e-04 2.069347e+00 -5.246229e+00 3.769965e-01 1.547930e-03 5.259757e+00 > Electronic dipole moment: 4 -2.693010e+00 -6.304895e-02 -3.090736e-02 2.693925e+00 -6.844950e+00 -1.602545e-01 -7.855869e-02 6.847276e+00 < Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 > Transition dipole moment: 0 -> 1 6.664610e-01 -3.032614e-02 -2.659194e-04 6.671507e-01 1.693975e+00 -7.708136e-02 -6.758999e-04 1.695728e+00 > Transition dipole moment: 0 -> 2 3.455347e-03 1.318375e-02 -5.076362e-02 5.256135e-02 8.782618e-03 3.350977e-02 -1.290283e-01 1.335977e-01 > Transition dipole moment: 0 -> 3 1.037660e-02 -8.354342e-02 1.221483e-02 8.506691e-02 2.637470e-02 -2.123462e-01 3.104700e-02 2.162186e-01 > Transition dipole moment: 0 -> 4 -2.692387e-01 4.529925e-02 1.639750e-02 2.735148e-01 -6.843366e-01 1.151392e-01 4.167829e-02 6.952055e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > ------------------------------------------------ ---------- Test of PM3/PDDG/HF-Force --------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 1.803375e-10 4.907273e-09 > Error: 1.802523e-10 4.904953e-09 < Error: 7.215366e-10 1.963417e-08 > Error: 7.214584e-10 1.963204e-08 < Error: 1.636071e-09 4.452011e-08 > Error: 1.636021e-09 4.451876e-08 < Error: 2.906285e-09 7.908467e-08 > Error: 2.906203e-09 7.908245e-08 < Error: 4.507811e-09 1.226648e-07 > Error: 4.507726e-09 1.226624e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_force.in > temp.dat command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 1.803375e-10 4.907273e-09 > Error: 1.802452e-10 4.904759e-09 < Core kinetic: 4.845969e-06 1.318666e-04 > Core kinetic: 3.903600e-04 1.062232e-02 < Total: -1.229907e+01 -3.346774e+02 < Error: 7.215366e-10 1.963417e-08 > Total: -1.229868e+01 -3.346669e+02 > Error: -3.855133e-04 -1.049044e-02 < Atom momenta: 0 C -4.335649e-04 -1.428935e-03 -3.352015e-04 -3.612622e-02 -1.190641e-01 -2.793022e-02 > Atom momenta: 0 C -4.335649e-04 -1.455046e-02 -3.352015e-04 -3.612622e-02 -1.212398e+00 -2.793022e-02 < Atom momenta: 3 H 5.881566e-06 5.398944e-04 8.167591e-04 4.900737e-04 4.498600e-02 6.805538e-02 > Atom momenta: 3 H 5.881566e-06 1.366142e-02 8.167591e-04 4.900737e-04 1.138319e+00 6.805538e-02 < Energy of MO: 0 occ -1.296614e+00 -3.528294e+01 < Energy of MO: 1 occ -8.490087e-01 -2.310289e+01 < Energy of MO: 2 occ -5.677482e-01 -1.544934e+01 < Energy of MO: 3 occ -5.624287e-01 -1.530459e+01 < Energy of MO: 4 occ -4.997278e-01 -1.359839e+01 < Energy of MO: 5 occ -4.381050e-01 -1.192154e+01 < Energy of MO: 6 occ -4.317629e-01 -1.174896e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.509392e-01 4.107298e+00 < Energy of MO: 9 unocc 1.615601e-01 4.396309e+00 < Energy of MO: 10 unocc 1.659195e-01 4.514935e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903813e-01 5.180579e+00 < Energy of MO: 13 unocc 1.963569e-01 5.343187e+00 > Energy of MO: 0 occ -1.296672e+00 -3.528452e+01 > Energy of MO: 1 occ -8.490615e-01 -2.310432e+01 > Energy of MO: 2 occ -5.677049e-01 -1.544816e+01 > Energy of MO: 3 occ -5.625026e-01 -1.530660e+01 > Energy of MO: 4 occ -4.997393e-01 -1.359871e+01 > Energy of MO: 5 occ -4.380757e-01 -1.192074e+01 > Energy of MO: 6 occ -4.318298e-01 -1.175078e+01 > Energy of MO: 7 unocc 1.407388e-01 3.829727e+00 > Energy of MO: 8 unocc 1.509676e-01 4.108070e+00 > Energy of MO: 9 unocc 1.616179e-01 4.397883e+00 > Energy of MO: 10 unocc 1.659116e-01 4.514721e+00 > Energy of MO: 11 unocc 1.792968e-01 4.878953e+00 > Energy of MO: 12 unocc 1.904263e-01 5.181806e+00 > Energy of MO: 13 unocc 1.963355e-01 5.342603e+00 < Electronic energy(SCF): -1.229908e+01 -3.346777e+02 > Electronic energy(SCF): -1.229911e+01 -3.346786e+02 < Core repulsion energy: 2.185277e+01 5.946488e+02 > Core repulsion energy: 2.185361e+01 5.946716e+02 < Total Dipole moment(SCF): -1.957542e-02 -3.365960e-02 -1.465687e-02 4.160517e-02 -4.975577e-02 -8.555419e-02 -3.725407e-02 1.057498e-01 > Total Dipole moment(SCF): -1.822250e-02 -3.379557e-02 -1.366696e-02 4.075520e-02 -4.631699e-02 -8.589980e-02 -3.473794e-02 1.035894e-01 < Electronic Dipole moment(SCF): 8.079178e-03 -2.240730e-02 -5.582661e-04 2.382587e-02 2.053523e-02 -5.695369e-02 -1.418971e-03 6.055932e-02 > Electronic Dipole moment(SCF): 9.432100e-03 -2.417873e-02 4.316524e-04 2.595693e-02 2.397401e-02 -6.145622e-02 1.097151e-03 6.597594e-02 < Core Dipole moment: -2.765460e-02 -1.125230e-02 -1.409861e-02 3.301760e-02 -7.029100e-02 -2.860051e-02 -3.583510e-02 8.392239e-02 > Core Dipole moment: -2.765460e-02 -9.616839e-03 -1.409861e-02 3.249664e-02 -7.029100e-02 -2.444357e-02 -3.583510e-02 8.259823e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698874e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685582e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257859e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741128e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838088e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849205e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338238e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698849e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685412e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.248829e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741172e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.827096e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837805e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849874e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337840e-02 < Core kinetic: 1.089310e-05 2.964187e-04 < Core repulsion: 2.185277e+01 5.946488e+02 > Core kinetic: 1.594792e-03 4.339684e-02 > Core repulsion: 2.185361e+01 5.946716e+02 < (inc. core rep.): -1.229908e+01 -3.346777e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 1.636071e-09 4.452011e-08 > (inc. core rep.): -1.229911e+01 -3.346786e+02 > Total: -1.229752e+01 -3.346352e+02 > Error: -1.551569e-03 -4.222067e-02 < Atom coordinates: 0 C -7.675902e-06 3.776922e-02 -5.934553e-06 -4.061913e-06 1.998661e-02 -3.140430e-06 > Atom coordinates: 0 C -7.675902e-06 3.756274e-02 -5.934553e-06 -4.061913e-06 1.987734e-02 -3.140430e-06 < Atom coordinates: 3 H -6.956070e-01 -9.834885e-01 -1.738376e+00 -3.680993e-01 -5.204397e-01 -9.199088e-01 > Atom coordinates: 3 H -6.956070e-01 -9.810271e-01 -1.738376e+00 -3.680993e-01 -5.191372e-01 -9.199088e-01 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008546e-03 9.965591e-04 7.459748e-01 2.121231e-03 5.273564e-04 < Atom momenta: 0 C -6.501479e-04 -2.142258e-03 -5.025798e-04 -5.417272e-02 -1.785008e-01 -4.187680e-02 < Atom momenta: 1 C 3.046058e-04 1.251999e-03 1.296883e-05 2.538088e-02 1.043212e-01 1.080611e-03 < Atom momenta: 2 H -5.716542e-04 4.723796e-04 -4.543162e-06 -4.763234e-02 3.936041e-02 -3.785530e-04 < Atom momenta: 3 H 8.617392e-06 8.094559e-04 1.224508e-03 7.180329e-04 6.744685e-02 1.020305e-01 < Atom momenta: 4 H -1.525425e-04 5.580379e-04 -7.829975e-04 -1.271040e-02 4.649777e-02 -6.524224e-02 < Atom momenta: 5 H 2.872121e-04 -4.234982e-04 6.240554e-04 2.393157e-02 -3.528743e-02 5.199859e-02 < Atom momenta: 6 H 4.121117e-04 -4.539019e-04 -6.038542e-04 3.433866e-02 -3.782078e-02 -5.031536e-02 < Atom momenta: 7 H 3.617976e-04 -7.221459e-05 3.244224e-05 3.014631e-02 -6.017186e-03 2.703207e-03 > Atom momenta: 0 C -6.493088e-04 -2.838103e-02 -5.002327e-04 -5.410280e-02 -2.364812e+00 -4.168123e-02 > Atom momenta: 1 C 2.585749e-04 7.649381e-03 1.296911e-05 2.154541e-02 6.373746e-01 1.080634e-03 > Atom momenta: 2 H -5.712612e-04 -5.925863e-03 -4.057294e-06 -4.759959e-02 -4.937647e-01 -3.380687e-04 > Atom momenta: 3 H 5.355778e-05 2.704951e-02 1.221688e-03 4.462632e-03 2.253865e+00 1.017956e-01 > Atom momenta: 4 H -1.527080e-04 5.542751e-04 -7.830057e-04 -1.272419e-02 4.618424e-02 -6.524292e-02 > Atom momenta: 5 H 2.872242e-04 -4.201544e-04 6.240563e-04 2.393258e-02 -3.500881e-02 5.199867e-02 > Atom momenta: 6 H 4.120773e-04 -4.539068e-04 -6.038511e-04 3.433580e-02 -3.782119e-02 -5.031510e-02 > Atom momenta: 7 H 3.618439e-04 -7.220511e-05 3.243327e-05 3.015017e-02 -6.016396e-03 2.702460e-03 < Energy of MO: 0 occ -1.296624e+00 -3.528323e+01 < Energy of MO: 1 occ -8.490264e-01 -2.310337e+01 < Energy of MO: 2 occ -5.677443e-01 -1.544923e+01 < Energy of MO: 3 occ -5.624351e-01 -1.530476e+01 < Energy of MO: 4 occ -4.997326e-01 -1.359852e+01 < Energy of MO: 5 occ -4.381046e-01 -1.192153e+01 < Energy of MO: 6 occ -4.317724e-01 -1.174922e+01 < Energy of MO: 7 unocc 1.407301e-01 3.829492e+00 < Energy of MO: 8 unocc 1.509474e-01 4.107520e+00 < Energy of MO: 9 unocc 1.615710e-01 4.396605e+00 < Energy of MO: 10 unocc 1.659207e-01 4.514969e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879019e+00 < Energy of MO: 12 unocc 1.903906e-01 5.180834e+00 < Energy of MO: 13 unocc 1.963536e-01 5.343095e+00 > Energy of MO: 0 occ -1.296801e+00 -3.528804e+01 > Energy of MO: 1 occ -8.491866e-01 -2.310773e+01 > Energy of MO: 2 occ -5.676765e-01 -1.544739e+01 > Energy of MO: 3 occ -5.625914e-01 -1.530901e+01 > Energy of MO: 4 occ -4.997717e-01 -1.359959e+01 > Energy of MO: 5 occ -4.380657e-01 -1.192047e+01 > Energy of MO: 6 occ -4.319144e-01 -1.175308e+01 > Energy of MO: 7 unocc 1.407545e-01 3.830155e+00 > Energy of MO: 8 unocc 1.510173e-01 4.109422e+00 > Energy of MO: 9 unocc 1.616854e-01 4.399719e+00 > Energy of MO: 10 unocc 1.659252e-01 4.515090e+00 > Energy of MO: 11 unocc 1.793156e-01 4.879466e+00 > Energy of MO: 12 unocc 1.904816e-01 5.183310e+00 > Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 < Electronic energy(SCF): -1.229909e+01 -3.346779e+02 > Electronic energy(SCF): -1.229915e+01 -3.346795e+02 < Core repulsion energy: 2.185293e+01 5.946532e+02 > Core repulsion energy: 2.185547e+01 5.947223e+02 < Total Dipole moment(SCF): -1.951097e-02 -3.358666e-02 -1.462017e-02 4.150290e-02 -4.959194e-02 -8.536879e-02 -3.716078e-02 1.054899e-01 > Total Dipole moment(SCF): -1.551544e-02 -3.461937e-02 -1.263791e-02 3.998683e-02 -3.943631e-02 -8.799368e-02 -3.212237e-02 1.016364e-01 < Electronic Dipole moment(SCF): 8.118516e-03 -2.239906e-02 -5.571530e-04 2.383147e-02 2.063521e-02 -5.693275e-02 -1.416142e-03 6.057356e-02 > Electronic Dipole moment(SCF): 1.210841e-02 -2.590480e-02 1.425403e-03 2.863048e-02 3.077652e-02 -6.584346e-02 3.623014e-03 7.277143e-02 < Core Dipole moment: -2.762948e-02 -1.118760e-02 -1.406302e-02 3.295936e-02 -7.022715e-02 -2.843604e-02 -3.574464e-02 8.377434e-02 > Core Dipole moment: -2.762385e-02 -8.714569e-03 -1.406331e-02 3.219934e-02 -7.021284e-02 -2.215023e-02 -3.574538e-02 8.184258e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698823e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685516e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257527e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741140e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819941e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837935e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849039e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337810e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698609e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685056e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.237123e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.833640e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837733e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.850731e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.336776e-02 < Core kinetic: 1.933988e-05 5.262690e-04 < Core repulsion: 2.185293e+01 5.946532e+02 > Core kinetic: 2.054474e-03 5.590553e-02 > Core repulsion: 2.185547e+01 5.947223e+02 < (inc. core rep.): -1.229909e+01 -3.346779e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 2.906285e-09 7.908467e-08 > (inc. core rep.): -1.229915e+01 -3.346795e+02 > Total: -1.229709e+01 -3.346236e+02 > Error: -1.977297e-03 -5.380542e-02 < Atom coordinates: 0 C -1.364313e-05 3.774956e-02 -1.054705e-05 -7.219631e-06 1.997621e-02 -5.581256e-06 < Atom coordinates: 1 C 2.822879e+00 -2.831962e-02 3.779724e-03 1.493803e+00 -1.498610e-02 2.000144e-03 < Atom coordinates: 2 H -6.615472e-01 1.967512e+00 1.888590e-03 -3.500757e-01 1.041163e+00 9.993987e-04 < Atom coordinates: 3 H -6.956060e-01 -9.834000e-01 -1.738242e+00 -3.680988e-01 -5.203928e-01 -9.198379e-01 < Atom coordinates: 4 H -6.992368e-01 -9.840298e-01 1.703581e+00 -3.700202e-01 -5.207261e-01 9.014963e-01 < Atom coordinates: 5 H 3.499656e+00 9.825517e-01 -1.701920e+00 1.851938e+00 5.199439e-01 -9.006174e-01 > Atom coordinates: 0 C -1.362992e-05 3.733666e-02 -1.051011e-05 -7.212643e-06 1.975771e-02 -5.561711e-06 > Atom coordinates: 1 C 2.822879e+00 -2.821895e-02 3.779724e-03 1.493803e+00 -1.493282e-02 2.000144e-03 > Atom coordinates: 2 H -6.615471e-01 1.966312e+00 1.888681e-03 -3.500756e-01 1.040527e+00 9.994469e-04 > Atom coordinates: 3 H -6.955976e-01 -9.784777e-01 -1.738242e+00 -3.680944e-01 -5.177881e-01 -9.198382e-01 > Atom coordinates: 4 H -6.992369e-01 -9.840305e-01 1.703581e+00 -3.700202e-01 -5.207265e-01 9.014963e-01 > Atom coordinates: 5 H 3.499656e+00 9.825523e-01 -1.701920e+00 1.851938e+00 5.199443e-01 -9.006174e-01 < Atom coordinates: 7 H 3.514981e+00 -1.965522e+00 8.114528e-06 1.860048e+00 -1.040110e+00 4.294023e-06 > Atom coordinates: 7 H 3.514981e+00 -1.965522e+00 8.112845e-06 1.860048e+00 -1.040110e+00 4.293133e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965597e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008562e-03 9.965597e-04 7.459748e-01 2.121240e-03 5.273567e-04 < Atom momenta: 0 C -8.664885e-04 -2.854218e-03 -6.696935e-04 -7.219902e-02 -2.378240e-01 -5.580133e-02 < Atom momenta: 1 C 4.059342e-04 1.668273e-03 1.730979e-05 3.382394e-02 1.390066e-01 1.442315e-03 < Atom momenta: 2 H -7.618172e-04 6.289747e-04 -6.055300e-06 -6.347742e-02 5.240849e-02 -5.045499e-04 < Atom momenta: 3 H 1.110681e-05 1.078557e-03 1.631502e-03 9.254602e-04 8.986938e-02 1.359428e-01 < Atom momenta: 4 H -2.036148e-04 7.435634e-04 -1.043226e-03 -1.696593e-02 6.195645e-02 -8.692540e-02 < Atom momenta: 5 H 3.830802e-04 -5.642915e-04 8.314720e-04 3.191966e-02 -4.701885e-02 6.928131e-02 < Atom momenta: 6 H 5.495652e-04 -6.048367e-04 -8.045614e-04 4.579180e-02 -5.039723e-02 -6.703902e-02 < Atom momenta: 7 H 4.822340e-04 -9.602203e-05 4.325201e-05 4.018151e-02 -8.000909e-03 3.603917e-03 > Atom momenta: 0 C -8.618389e-04 -2.939919e-02 -6.034968e-03 -7.181159e-02 -2.449649e+00 -5.028558e-01 > Atom momenta: 1 C 3.140561e-04 1.446181e-02 1.730930e-05 2.616832e-02 1.205011e+00 1.442274e-03 > Atom momenta: 2 H -7.617025e-04 -1.216403e-02 -4.110511e-06 -6.346786e-02 -1.013552e+00 -3.425030e-04 > Atom momenta: 3 H 9.873599e-05 2.730952e-02 1.620191e-03 8.227047e-03 2.275530e+00 1.350003e-01 > Atom momenta: 4 H -2.042226e-04 7.067881e-04 8.947451e-03 -1.701658e-02 5.889219e-02 7.455346e-01 > Atom momenta: 5 H 3.831815e-04 -5.291988e-04 -3.784663e-03 3.192809e-02 -4.409480e-02 -3.153521e-01 > Atom momenta: 6 H 5.494803e-04 -2.900620e-04 -8.044258e-04 4.578473e-02 -2.416903e-02 -6.702772e-02 > Atom momenta: 7 H 4.823100e-04 -9.562844e-05 4.321662e-05 4.018785e-02 -7.968114e-03 3.600968e-03 < Energy of MO: 0 occ -1.296638e+00 -3.528360e+01 < Energy of MO: 1 occ -8.490491e-01 -2.310399e+01 < Energy of MO: 2 occ -5.677394e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624433e-01 -1.530498e+01 < Energy of MO: 4 occ -4.997387e-01 -1.359869e+01 < Energy of MO: 5 occ -4.381042e-01 -1.192152e+01 < Energy of MO: 6 occ -4.317844e-01 -1.174955e+01 < Energy of MO: 7 unocc 1.407308e-01 3.829512e+00 < Energy of MO: 8 unocc 1.509579e-01 4.107805e+00 < Energy of MO: 9 unocc 1.615849e-01 4.396983e+00 < Energy of MO: 10 unocc 1.659224e-01 4.515013e+00 < Energy of MO: 11 unocc 1.792992e-01 4.879018e+00 < Energy of MO: 12 unocc 1.904026e-01 5.181161e+00 < Energy of MO: 13 unocc 1.963492e-01 5.342977e+00 > Energy of MO: 0 occ -1.296818e+00 -3.528851e+01 > Energy of MO: 1 occ -8.492143e-01 -2.310848e+01 > Energy of MO: 2 occ -5.675995e-01 -1.544529e+01 > Energy of MO: 3 occ -5.626699e-01 -1.531115e+01 > Energy of MO: 4 occ -4.997817e-01 -1.359986e+01 > Energy of MO: 5 occ -4.380086e-01 -1.191892e+01 > Energy of MO: 6 occ -4.319846e-01 -1.175499e+01 > Energy of MO: 7 unocc 1.407577e-01 3.830242e+00 > Energy of MO: 8 unocc 1.510261e-01 4.109662e+00 > Energy of MO: 9 unocc 1.617243e-01 4.400777e+00 > Energy of MO: 10 unocc 1.658939e-01 4.514239e+00 > Energy of MO: 11 unocc 1.793275e-01 4.879789e+00 > Energy of MO: 12 unocc 1.905085e-01 5.184041e+00 > Energy of MO: 13 unocc 1.963256e-01 5.342334e+00 < Electronic energy(SCF): -1.229910e+01 -3.346782e+02 > Electronic energy(SCF): -1.229915e+01 -3.346797e+02 < Core repulsion energy: 2.185314e+01 5.946590e+02 > Core repulsion energy: 2.185573e+01 5.947294e+02 < Total Dipole moment(SCF): -1.942792e-02 -3.349244e-02 -1.457256e-02 4.137085e-02 -4.938086e-02 -8.512931e-02 -3.703976e-02 1.051542e-01 > Total Dipole moment(SCF): -1.370078e-02 -3.582057e-02 -1.119915e-02 3.995304e-02 -3.482391e-02 -9.104683e-02 -2.846541e-02 1.015505e-01 < Electronic Dipole moment(SCF): 8.169278e-03 -2.238795e-02 -5.552645e-04 2.383833e-02 2.076424e-02 -5.690451e-02 -1.411342e-03 6.059100e-02 > Electronic Dipole moment(SCF): 1.388555e-02 -2.806552e-02 2.149417e-03 3.138634e-02 3.529356e-02 -7.133546e-02 5.463275e-03 7.977613e-02 < Core Dipole moment: -2.759720e-02 -1.110449e-02 -1.401730e-02 3.288464e-02 -7.014510e-02 -2.822480e-02 -3.562842e-02 8.358444e-02 > Core Dipole moment: -2.758633e-02 -7.755046e-03 -1.334857e-02 3.161219e-02 -7.011746e-02 -1.971137e-02 -3.392868e-02 8.035018e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698757e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257149e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741115e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819791e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848829e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337325e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698515e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.684892e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.223143e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.744620e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.840482e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837446e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.853394e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334984e-02 < Core kinetic: 3.016718e-05 8.208974e-04 < Core repulsion: 2.185314e+01 5.946590e+02 > Core kinetic: 2.713173e-03 7.382978e-02 > Core repulsion: 2.185573e+01 5.947294e+02 < (inc. core rep.): -1.229910e+01 -3.346782e+02 < Total: -1.229907e+01 -3.346774e+02 < Error: 4.507811e-09 1.226648e-07 > (inc. core rep.): -1.229915e+01 -3.346797e+02 > Total: -1.229644e+01 -3.346059e+02 > Error: -2.627818e-03 -7.150715e-02 < Atom coordinates: 0 C -2.131145e-05 3.772431e-02 -1.647323e-05 -1.127754e-05 1.996284e-02 -8.717256e-06 < Atom coordinates: 1 C 2.822883e+00 -2.830486e-02 3.779878e-03 1.493805e+00 -1.497828e-02 2.000225e-03 < Atom coordinates: 2 H -6.616275e-01 1.967578e+00 1.887951e-03 -3.501182e-01 1.041198e+00 9.990606e-04 < Atom coordinates: 3 H -6.956049e-01 -9.832862e-01 -1.738070e+00 -3.680982e-01 -5.203326e-01 -9.197468e-01 < Atom coordinates: 4 H -6.992583e-01 -9.839514e-01 1.703471e+00 -3.700316e-01 -5.206846e-01 9.014381e-01 < Atom coordinates: 5 H 3.499696e+00 9.824921e-01 -1.701833e+00 1.851959e+00 5.199124e-01 -9.005710e-01 < Atom coordinates: 6 H 3.458360e+00 9.900392e-01 1.719415e+00 1.830085e+00 5.239062e-01 9.098752e-01 < Atom coordinates: 7 H 3.515032e+00 -1.965532e+00 1.267813e-05 1.860075e+00 -1.040115e+00 6.708978e-06 > Atom coordinates: 0 C -2.123828e-05 3.710009e-02 -1.009042e-04 -1.123882e-05 1.963252e-02 -5.339621e-05 > Atom coordinates: 1 C 2.822881e+00 -2.810353e-02 3.779878e-03 1.493805e+00 -1.487175e-02 2.000225e-03 > Atom coordinates: 2 H -6.616275e-01 1.965179e+00 1.888316e-03 -3.501182e-01 1.039928e+00 9.992537e-04 > Atom coordinates: 3 H -6.955884e-01 -9.759042e-01 -1.738072e+00 -3.680895e-01 -5.164263e-01 -9.197480e-01 > Atom coordinates: 4 H -6.992584e-01 -9.839583e-01 1.705345e+00 -3.700316e-01 -5.206883e-01 9.024299e-01 > Atom coordinates: 5 H 3.499696e+00 9.824987e-01 -1.702698e+00 1.851959e+00 5.199159e-01 -9.010292e-01 > Atom coordinates: 6 H 3.458360e+00 9.900982e-01 1.719415e+00 1.830085e+00 5.239374e-01 9.098752e-01 > Atom coordinates: 7 H 3.515032e+00 -1.965532e+00 1.267149e-05 1.860075e+00 -1.040115e+00 6.705466e-06 < Center of Mass: 1.409688e+00 4.008518e-03 9.965606e-04 7.459748e-01 2.121217e-03 5.273571e-04 > Center of Mass: 1.409688e+00 4.008580e-03 9.965728e-04 7.459748e-01 2.121249e-03 5.273636e-04 < Atom momenta: 0 C -1.082505e-03 -3.564365e-03 -8.364548e-04 -9.019831e-02 -2.969960e-01 -6.969649e-02 < Atom momenta: 1 C 5.070815e-04 2.083644e-03 2.166631e-05 4.225190e-02 1.736169e-01 1.805317e-03 < Atom momenta: 2 H -9.516479e-04 7.848311e-04 -7.564953e-06 -7.929481e-02 6.539502e-02 -6.303398e-04 < Atom momenta: 3 H 1.326765e-05 1.347046e-03 2.037489e-03 1.105510e-03 1.122409e-01 1.697711e-01 < Atom momenta: 4 H -2.548800e-04 9.286741e-04 -1.302793e-03 -2.123754e-02 7.738055e-02 -1.085535e-01 < Atom momenta: 5 H 4.790614e-04 -7.047671e-04 1.038373e-03 3.991717e-02 -5.872379e-02 8.652110e-02 < Atom momenta: 6 H 6.870915e-04 -7.554599e-04 -1.004774e-03 5.725099e-02 -6.294770e-02 -8.372149e-02 < Atom momenta: 7 H 6.025309e-04 -1.196040e-04 5.405816e-05 5.020510e-02 -9.965847e-03 4.504325e-03 > Atom momenta: 0 C -1.071124e-03 -3.041771e-02 -1.155960e-02 -8.925004e-02 -2.534515e+00 -9.631886e-01 > Atom momenta: 1 C 4.163128e-04 1.487486e-02 1.941802e-05 3.468871e-02 1.239428e+00 1.617981e-03 > Atom momenta: 2 H -9.539251e-04 -1.199722e-02 -3.269113e-06 -7.948456e-02 -9.996524e-01 -2.723945e-04 > Atom momenta: 3 H 9.511616e-05 2.756244e-02 2.012005e-03 7.925429e-03 2.296604e+00 1.676476e-01 > Atom momenta: 4 H -2.545450e-04 8.633782e-04 1.867381e-02 -2.120963e-02 7.193985e-02 1.555971e+00 > Atom momenta: 5 H 4.786734e-04 -6.420324e-04 -8.191932e-03 3.988483e-02 -5.349650e-02 -6.825819e-01 > Atom momenta: 6 H 6.869979e-04 -1.256477e-04 -1.004455e-03 5.724320e-02 -1.046943e-02 -8.369485e-02 > Atom momenta: 7 H 6.024943e-04 -1.180748e-04 5.402109e-05 5.020205e-02 -9.838430e-03 4.501237e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_force.in > temp.dat command: diff c2h6_pm3pddg_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error: 1.803375e-10 4.907273e-09 > Error: 1.802452e-10 4.904759e-09 < Error: 7.215366e-10 1.963417e-08 > Error: 7.214300e-10 1.963127e-08 < Error: 1.636071e-09 4.452011e-08 > Error: 1.636007e-09 4.451837e-08 < Error: 2.906285e-09 7.908467e-08 > Error: 2.906196e-09 7.908226e-08 < Error: 4.507811e-09 1.226648e-07 > Error: 4.507733e-09 1.226626e-07 --------------------------------------------------- --------- Test of PM3/PDDG/CIS-singlet-force ---- --------- Without Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.381869e-07 -3.760288e-06 > Error: -1.381871e-07 -3.760291e-06 < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536694e-07 -4.181591e-06 < Error: -1.159956e-07 -3.156427e-06 > Error: -1.159957e-07 -3.156430e-06 < Error: -1.324453e-07 -3.604048e-06 > Error: -1.324453e-07 -3.604049e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 < Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 < Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 < Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 < Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 < Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 < Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 < Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 < Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 < Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 < Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 < Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 < Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 < Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 > Energy of MO: 0 occ -1.230549e+00 -3.348521e+01 > Energy of MO: 1 occ -7.986180e-01 -2.173168e+01 > Energy of MO: 2 occ -5.376829e-01 -1.463121e+01 > Energy of MO: 3 occ -5.202464e-01 -1.415674e+01 > Energy of MO: 4 occ -4.687490e-01 -1.275541e+01 > Energy of MO: 5 occ -3.986180e-01 -1.084703e+01 > Energy of MO: 6 occ -3.624752e-01 -9.863531e+00 > Energy of MO: 7 unocc 1.028040e-03 2.797462e-02 > Energy of MO: 8 unocc 9.638884e-02 2.622895e+00 > Energy of MO: 9 unocc 1.562100e-01 4.250724e+00 > Energy of MO: 10 unocc 1.737646e-01 4.728413e+00 > Energy of MO: 11 unocc 1.861754e-01 5.066130e+00 > Energy of MO: 12 unocc 2.234661e-01 6.080870e+00 > Energy of MO: 13 unocc 2.362480e-01 6.428687e+00 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): -1.202109e+01 -3.271132e+02 < Core repulsion energy: 2.185255e+01 5.946430e+02 > Core repulsion energy: 2.157397e+01 5.870623e+02 < Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total Dipole moment(SCF): 1.595044e+00 1.612155e-01 -3.864440e-01 1.649089e+00 4.054198e+00 4.097690e-01 -9.822430e-01 4.191567e+00 < Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic Dipole moment(SCF): 1.622731e+00 1.725511e-01 -3.722996e-01 1.673809e+00 4.124572e+00 4.385812e-01 -9.462915e-01 4.254399e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 1.220375e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -8.187835e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 3.283098e-03 > Mulliken charge(SCF): 0 3 H 1.000000e+00 5.697968e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 6.241011e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.166054e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.231141e-01 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.343536e-01 < Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) < Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) < Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) < Excitation energies: 4 2.901090e-01 7.894332e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945450e-01 8.015041e+00 8.255906e-01 (5 -> 8) < Excitation energies: 6 3.063580e-01 8.336493e+00 5.971350e-01 (5 -> 13) < Excitation energies: 7 3.213008e-01 8.743109e+00 9.389993e-01 (4 -> 7) < Excitation energies: 8 3.312464e-01 9.013745e+00 7.350071e-01 (6 -> 10) < Excitation energies: 9 3.371295e-01 9.173834e+00 7.239406e-01 (6 -> 11) < Excitation energies: 10 3.403786e-01 9.262247e+00 8.912045e-01 (5 -> 11) < Excitation energies: 11 3.507145e-01 9.543505e+00 6.572894e-01 (5 -> 10) < Excitation energies: 12 3.544757e-01 9.645853e+00 -6.196280e-01 (5 -> 9) < Excitation energies: 13 3.573234e-01 9.723342e+00 7.046009e-01 (5 -> 12) < Excitation energies: 14 3.660205e-01 9.960004e+00 6.201068e-01 (6 -> 12) < Excitation energies: 15 3.672502e-01 9.993465e+00 6.640480e-01 (6 -> 13) < Excitation energies: 16 3.991692e-01 1.086203e+01 9.031849e-01 (4 -> 8) < Excitation energies: 17 4.017391e-01 1.093196e+01 9.524909e-01 (4 -> 9) < Excitation energies: 18 4.075165e-01 1.108918e+01 9.358027e-01 (4 -> 10) < Excitation energies: 19 4.145989e-01 1.128190e+01 9.606592e-01 (4 -> 12) < Excitation energies: 20 4.178513e-01 1.137040e+01 8.648788e-01 (4 -> 13) < Excitation energies: 21 4.189907e-01 1.140141e+01 8.251320e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721775e-01 (3 -> 7) < Excitation energies: 23 4.341316e-01 1.181342e+01 8.509658e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918959e-01 (3 -> 8) < Excitation energies: 25 4.770106e-01 1.298022e+01 8.698934e-01 (3 -> 9) < Excitation energies: 26 4.806770e-01 1.307999e+01 8.767263e-01 (2 -> 8) < Excitation energies: 27 4.827473e-01 1.313633e+01 8.723530e-01 (3 -> 10) < Excitation energies: 28 4.852658e-01 1.320486e+01 8.755564e-01 (2 -> 9) < Excitation energies: 29 4.895421e-01 1.332122e+01 8.844825e-01 (2 -> 10) < Excitation energies: 30 4.944626e-01 1.345512e+01 -8.751312e-01 (3 -> 11) < Excitation energies: 31 4.970338e-01 1.352509e+01 7.248230e-01 (3 -> 12) < Excitation energies: 32 4.978551e-01 1.354744e+01 8.231318e-01 (2 -> 11) < Excitation energies: 33 5.073180e-01 1.380494e+01 -7.408111e-01 (2 -> 12) < Excitation energies: 34 5.152458e-01 1.402066e+01 7.104975e-01 (3 -> 13) < Excitation energies: 35 5.155313e-01 1.402843e+01 -7.855257e-01 (2 -> 13) < Excitation energies: 36 7.254056e-01 1.973945e+01 9.894173e-01 (1 -> 7) < Excitation energies: 37 7.454625e-01 2.028523e+01 9.789470e-01 (1 -> 8) < Excitation energies: 38 7.498497e-01 2.040461e+01 9.842714e-01 (1 -> 9) < Excitation energies: 39 7.531103e-01 2.049334e+01 9.708645e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736832e-01 (1 -> 11) < Excitation energies: 41 7.770400e-01 2.114450e+01 9.848229e-01 (1 -> 12) < Excitation energies: 42 7.811235e-01 2.125562e+01 9.831512e-01 (1 -> 13) < Excitation energies: 43 1.131953e+00 3.080225e+01 9.019050e-01 (0 -> 7) < Excitation energies: 44 1.188856e+00 3.235067e+01 9.883694e-01 (0 -> 8) < Excitation energies: 45 1.193239e+00 3.246995e+01 9.914916e-01 (0 -> 9) < Excitation energies: 46 1.196986e+00 3.257190e+01 9.813250e-01 (0 -> 10) < Excitation energies: 47 1.206733e+00 3.283714e+01 9.125373e-01 (0 -> 11) < Excitation energies: 48 1.218160e+00 3.314809e+01 9.936656e-01 (0 -> 12) < Excitation energies: 49 1.223485e+00 3.329300e+01 9.936152e-01 (0 -> 13) > Excitation energies: 1 4.832830e-02 1.315091e+00 9.551475e-01 (6 -> 7) > Excitation energies: 2 1.475793e-01 4.015870e+00 9.353743e-01 (5 -> 7) > Excitation energies: 3 2.028060e-01 5.518675e+00 9.475706e-01 (4 -> 7) > Excitation energies: 4 2.125505e-01 5.783840e+00 8.994370e-01 (6 -> 8) > Excitation energies: 5 2.274288e-01 6.188703e+00 8.237279e-01 (5 -> 8) > Excitation energies: 6 2.454602e-01 6.679365e+00 7.164699e-01 (6 -> 9) > Excitation energies: 7 2.541528e-01 6.915904e+00 8.775026e-01 (3 -> 7) > Excitation energies: 8 2.713707e-01 7.384431e+00 5.497279e-01 (6 -> 10) > Excitation energies: 9 2.723943e-01 7.412285e+00 7.385216e-01 (2 -> 7) > Excitation energies: 10 2.875579e-01 7.824911e+00 -7.455284e-01 (6 -> 11) > Excitation energies: 11 2.974681e-01 8.094584e+00 6.311567e-01 (4 -> 8) > Excitation energies: 12 3.031729e-01 8.249820e+00 5.198354e-01 (5 -> 9) > Excitation energies: 13 3.041263e-01 8.275764e+00 6.940356e-01 (6 -> 12) > Excitation energies: 14 3.151792e-01 8.576532e+00 6.671329e-01 (5 -> 10) > Excitation energies: 15 3.198106e-01 8.702560e+00 -6.257599e-01 (5 -> 11) > Excitation energies: 16 3.318147e-01 9.029209e+00 -4.067275e-01 (4 -> 8) > Excitation energies: 17 3.444322e-01 9.372552e+00 5.325905e-01 (6 -> 13) > Excitation energies: 18 3.573462e-01 9.723962e+00 4.621908e-01 (3 -> 9) > Excitation energies: 19 3.665417e-01 9.974188e+00 5.312715e-01 (4 -> 11) > Excitation energies: 20 3.759503e-01 1.023021e+01 4.523973e-01 (5 -> 12) > Excitation energies: 21 3.867987e-01 1.052541e+01 -5.333454e-01 (3 -> 8) > Excitation energies: 22 3.931874e-01 1.069926e+01 7.043474e-01 (5 -> 13) > Excitation energies: 23 4.008618e-01 1.090809e+01 4.204208e-01 (4 -> 11) > Excitation energies: 24 4.081282e-01 1.110582e+01 8.663862e-01 (2 -> 8) > Excitation energies: 25 4.222505e-01 1.149011e+01 -5.982190e-01 (2 -> 9) > Excitation energies: 26 4.372568e-01 1.189846e+01 5.766683e-01 (4 -> 12) > Excitation energies: 27 4.464861e-01 1.214960e+01 5.410123e-01 (2 -> 11) > Excitation energies: 28 4.587652e-01 1.248373e+01 -5.258029e-01 (3 -> 10) > Excitation energies: 29 4.618316e-01 1.256718e+01 5.535702e-01 (3 -> 11) > Excitation energies: 30 4.747003e-01 1.291736e+01 5.695734e-01 (2 -> 12) > Excitation energies: 31 4.788482e-01 1.303023e+01 -5.502921e-01 (3 -> 11) > Excitation energies: 32 4.880367e-01 1.328026e+01 7.037530e-01 (2 -> 10) > Excitation energies: 33 4.978724e-01 1.354791e+01 7.753392e-01 (3 -> 12) > Excitation energies: 34 5.095097e-01 1.386458e+01 7.900903e-01 (3 -> 13) > Excitation energies: 35 5.223341e-01 1.421355e+01 8.441050e-01 (2 -> 13) > Excitation energies: 36 5.646621e-01 1.536536e+01 9.604408e-01 (1 -> 7) > Excitation energies: 37 6.527958e-01 1.776362e+01 9.863705e-01 (1 -> 8) > Excitation energies: 38 6.929109e-01 1.885522e+01 7.609304e-01 (1 -> 9) > Excitation energies: 39 7.010311e-01 1.907618e+01 6.292686e-01 (1 -> 10) > Excitation energies: 40 7.268653e-01 1.977917e+01 7.949458e-01 (1 -> 11) > Excitation energies: 41 7.590902e-01 2.065606e+01 9.064592e-01 (1 -> 12) > Excitation energies: 42 7.744232e-01 2.107330e+01 9.169955e-01 (1 -> 13) > Excitation energies: 43 9.841186e-01 2.677944e+01 9.845274e-01 (0 -> 7) > Excitation energies: 44 1.088111e+00 2.960925e+01 9.812898e-01 (0 -> 8) > Excitation energies: 45 1.126083e+00 3.064254e+01 9.710399e-01 (0 -> 9) > Excitation energies: 46 1.146541e+00 3.119923e+01 8.905630e-01 (0 -> 10) > Excitation energies: 47 1.159899e+00 3.156272e+01 8.816888e-01 (0 -> 11) > Excitation energies: 48 1.189905e+00 3.237923e+01 9.271669e-01 (0 -> 12) > Excitation energies: 49 1.203719e+00 3.275513e+01 9.450265e-01 (0 -> 13) < Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906828e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930168e-03 7.495519e-02 < Total dipole moment: 2 -7.462658e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 < Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254098e-02 2.075411e-01 < Total dipole moment: 4 4.241456e-02 -6.024512e-02 -3.958871e-02 8.364052e-02 1.078071e-01 -1.531279e-01 -1.006245e-01 2.125930e-01 < Total dipole moment: 5 -2.887765e-03 -5.850675e-02 -4.285083e-02 7.257805e-02 -7.339969e-03 -1.487094e-01 -1.089160e-01 1.844750e-01 < Total dipole moment: 6 4.711983e-03 -2.535290e-02 -1.312276e-02 2.893405e-02 1.197667e-02 -6.444065e-02 -3.335474e-02 7.354303e-02 < Total dipole moment: 7 -6.505763e-02 -5.246144e-02 -2.666945e-02 8.772660e-02 -1.653600e-01 -1.333437e-01 -6.778699e-02 2.229788e-01 < Total dipole moment: 8 2.797304e-02 -9.109355e-03 -4.576268e-03 2.977270e-02 7.110039e-02 -2.315368e-02 -1.163172e-02 7.567467e-02 < Total dipole moment: 9 -1.554293e-02 -3.282424e-02 6.253942e-03 3.685275e-02 -3.950619e-02 -8.343090e-02 1.589594e-02 9.367035e-02 < Total dipole moment: 10 -3.109083e-02 -3.289023e-02 -1.596505e-02 4.799261e-02 -7.902503e-02 -8.359865e-02 -4.057913e-02 1.219851e-01 < Total dipole moment: 11 -1.979162e-02 -1.389135e-02 2.835094e-03 2.434574e-02 -5.030528e-02 -3.530829e-02 7.206091e-03 6.188072e-02 < Total dipole moment: 12 -1.771785e-02 -2.063870e-02 7.409639e-03 2.819186e-02 -4.503429e-02 -5.245835e-02 1.883343e-02 7.165657e-02 < Total dipole moment: 13 2.140860e-02 -1.054080e-02 1.852157e-03 2.393464e-02 5.441523e-02 -2.679205e-02 4.707715e-03 6.083580e-02 < Total dipole moment: 14 2.364621e-02 -1.966293e-02 -8.899326e-03 3.201518e-02 6.010268e-02 -4.997819e-02 -2.261983e-02 8.137450e-02 < Total dipole moment: 15 2.885033e-02 -1.750448e-02 -4.352191e-03 3.402484e-02 7.333023e-02 -4.449196e-02 -1.106217e-02 8.648253e-02 < Total dipole moment: 16 1.350222e-03 -7.604442e-02 -5.743914e-02 9.530913e-02 3.431924e-03 -1.932857e-01 -1.459958e-01 2.422517e-01 < Total dipole moment: 17 -9.302536e-02 -5.489998e-02 1.631315e-02 1.092421e-01 -2.364469e-01 -1.395419e-01 4.146389e-02 2.776659e-01 < Total dipole moment: 18 6.383669e-03 -8.406630e-03 -3.005314e-02 3.185301e-02 1.622567e-02 -2.136753e-02 -7.638748e-02 8.096228e-02 < Total dipole moment: 19 3.453601e-02 -2.587153e-02 -8.554471e-03 4.399149e-02 8.778179e-02 -6.575888e-02 -2.174330e-02 1.118152e-01 < Total dipole moment: 20 -3.440002e-02 -3.004824e-02 -1.713832e-02 4.878504e-02 -8.743614e-02 -7.637503e-02 -4.356127e-02 1.239992e-01 < Total dipole moment: 21 -2.884438e-02 -4.030845e-02 -1.704255e-02 5.241391e-02 -7.331511e-02 -1.024539e-01 -4.331784e-02 1.332229e-01 < Total dipole moment: 22 -9.901253e-02 -5.771496e-02 -1.465834e-02 1.155395e-01 -2.516648e-01 -1.466968e-01 -3.725778e-02 2.936721e-01 < Total dipole moment: 23 -5.253764e-02 -2.942128e-02 -2.793829e-02 6.638045e-02 -1.335374e-01 -7.478145e-02 -7.101208e-02 1.687223e-01 < Total dipole moment: 24 -3.382147e-02 -8.247858e-02 -4.704861e-02 1.007977e-01 -8.596563e-02 -2.096397e-01 -1.195857e-01 2.562023e-01 < Total dipole moment: 25 -1.038363e-01 -5.080361e-02 2.070339e-02 1.174377e-01 -2.639256e-01 -1.291299e-01 5.262277e-02 2.984970e-01 < Total dipole moment: 26 -1.908045e-03 -5.888262e-02 -5.767639e-02 8.244616e-02 -4.849768e-03 -1.496647e-01 -1.465988e-01 2.095573e-01 < Total dipole moment: 27 -3.656435e-02 -1.681848e-02 -1.544499e-02 4.310870e-02 -9.293732e-02 -4.274831e-02 -3.925725e-02 1.095714e-01 < Total dipole moment: 28 -7.678532e-02 -3.162944e-02 9.273089e-03 8.356074e-02 -1.951688e-01 -8.039404e-02 2.356985e-02 2.123903e-01 < Total dipole moment: 29 -5.277660e-03 6.606571e-03 -2.612222e-02 2.745670e-02 -1.341448e-02 1.679223e-02 -6.639606e-02 6.978800e-02 < Total dipole moment: 30 -7.140569e-02 -5.255836e-02 -9.058301e-03 8.912467e-02 -1.814952e-01 -1.335901e-01 -2.302391e-02 2.265324e-01 < Total dipole moment: 31 -1.563851e-02 -2.690677e-02 -7.043684e-03 3.190848e-02 -3.974913e-02 -6.839021e-02 -1.790326e-02 8.110327e-02 < Total dipole moment: 32 -2.337427e-02 -2.744284e-02 -2.183069e-02 4.214315e-02 -5.941148e-02 -6.975275e-02 -5.548810e-02 1.071172e-01 < Total dipole moment: 33 -8.720850e-03 -1.579772e-02 -7.507950e-03 1.954458e-02 -2.216619e-02 -4.015381e-02 -1.908331e-02 4.967737e-02 < Total dipole moment: 34 -2.967683e-02 -2.219830e-02 -8.566884e-03 3.803775e-02 -7.543099e-02 -5.642245e-02 -2.177485e-02 9.668233e-02 < Total dipole moment: 35 -2.124371e-02 -1.306025e-02 -1.389533e-02 2.854725e-02 -5.399613e-02 -3.319584e-02 -3.531841e-02 7.255988e-02 < Total dipole moment: 36 -3.994313e-02 -5.033232e-02 -2.314765e-02 6.829795e-02 -1.015253e-01 -1.279320e-01 -5.883546e-02 1.735961e-01 < Total dipole moment: 37 3.100241e-02 -8.322177e-02 -6.259910e-02 1.086539e-01 7.880027e-02 -2.115287e-01 -1.591111e-01 2.761706e-01 < Total dipole moment: 38 -6.989257e-02 -5.171105e-02 2.319516e-02 8.998344e-02 -1.776492e-01 -1.314364e-01 5.895623e-02 2.287151e-01 < Total dipole moment: 39 4.003464e-02 -1.432479e-03 -2.606968e-02 4.779595e-02 1.017579e-01 -3.640999e-03 -6.626254e-02 1.214852e-01 < Total dipole moment: 40 3.942823e-03 -4.056181e-02 -1.360260e-02 4.296320e-02 1.002166e-02 -1.030978e-01 -3.457436e-02 1.092016e-01 < Total dipole moment: 41 6.912005e-02 -2.022023e-02 -3.060499e-03 7.208194e-02 1.756857e-01 -5.139472e-02 -7.779014e-03 1.832141e-01 < Total dipole moment: 42 -4.520003e-03 -2.317184e-02 -1.092435e-02 2.601357e-02 -1.148870e-02 -5.889695e-02 -2.776692e-02 6.611991e-02 < Total dipole moment: 43 -8.604652e-02 -7.431432e-02 -3.352721e-02 1.185356e-01 -2.187085e-01 -1.888882e-01 -8.521768e-02 3.012876e-01 < Total dipole moment: 44 -2.023383e-02 -1.101656e-01 -7.574035e-02 1.352127e-01 -5.142927e-02 -2.800132e-01 -1.925128e-01 3.436765e-01 < Total dipole moment: 45 -1.243707e-01 -7.828676e-02 1.162018e-02 1.474175e-01 -3.161189e-01 -1.989851e-01 2.953555e-02 3.746980e-01 < Total dipole moment: 46 -1.217313e-02 -2.705859e-02 -3.887167e-02 4.890152e-02 -3.094102e-02 -6.877608e-02 -9.880195e-02 1.242953e-01 < Total dipole moment: 47 -5.600944e-02 -6.905492e-02 -2.697082e-02 9.291429e-02 -1.423618e-01 -1.755201e-01 -6.855301e-02 2.361646e-01 < Total dipole moment: 48 1.819695e-02 -4.593533e-02 -1.533264e-02 5.173271e-02 4.625205e-02 -1.167560e-01 -3.897168e-02 1.314915e-01 < Total dipole moment: 49 -5.767088e-02 -4.937116e-02 -2.274228e-02 7.925057e-02 -1.465848e-01 -1.254890e-01 -5.780512e-02 2.014349e-01 > Total dipole moment: 0 1.595044e+00 1.612155e-01 -3.864440e-01 1.649089e+00 4.054198e+00 4.097690e-01 -9.822430e-01 4.191567e+00 > Total dipole moment: 1 2.203503e+00 3.987028e-01 -1.114595e+00 2.501342e+00 5.600748e+00 1.013402e+00 -2.833018e+00 6.357779e+00 > Total dipole moment: 2 3.528951e+00 7.054862e-01 -1.410034e+00 3.865152e+00 8.969700e+00 1.793167e+00 -3.583950e+00 9.824238e+00 > Total dipole moment: 3 2.943331e+00 5.109793e-01 -9.427067e-01 3.132570e+00 7.481203e+00 1.298780e+00 -2.396122e+00 7.962200e+00 > Total dipole moment: 4 7.881858e-01 -5.384349e-02 -3.359420e-01 8.584830e-01 2.003369e+00 -1.368565e-01 -8.538797e-01 2.182046e+00 > Total dipole moment: 5 1.988754e+00 2.385018e-01 -6.226553e-01 2.097552e+00 5.054909e+00 6.062113e-01 -1.582632e+00 5.331447e+00 > Total dipole moment: 6 1.602586e+00 4.533664e-02 -6.458114e-01 1.728413e+00 4.073369e+00 1.152343e-01 -1.641489e+00 4.393188e+00 > Total dipole moment: 7 1.859436e+00 7.646566e-01 -6.362268e-01 2.108788e+00 4.726216e+00 1.943564e+00 -1.617128e+00 5.360006e+00 > Total dipole moment: 8 1.638915e+00 1.034675e-01 -7.741632e-01 1.815510e+00 4.165708e+00 2.629882e-01 -1.967727e+00 4.614567e+00 > Total dipole moment: 9 1.526920e+00 1.057421e-01 -9.660557e-01 1.809953e+00 3.881045e+00 2.687697e-01 -2.455469e+00 4.600443e+00 > Total dipole moment: 10 1.790691e+00 2.284377e-01 -5.517019e-01 1.887627e+00 4.551484e+00 5.806307e-01 -1.402287e+00 4.797869e+00 > Total dipole moment: 11 1.792021e+00 1.649005e-01 -4.276594e-01 1.849709e+00 4.554864e+00 4.191354e-01 -1.087002e+00 4.701493e+00 > Total dipole moment: 12 2.361348e+00 2.305156e-01 -6.375387e-01 2.456737e+00 6.001948e+00 5.859122e-01 -1.620462e+00 6.244404e+00 > Total dipole moment: 13 2.108204e+00 2.237716e-01 -5.300896e-01 2.185313e+00 5.358522e+00 5.687708e-01 -1.347354e+00 5.554513e+00 > Total dipole moment: 14 2.189114e+00 3.009454e-01 -6.790283e-01 2.311681e+00 5.564175e+00 7.649271e-01 -1.725918e+00 5.875708e+00 > Total dipole moment: 15 2.293155e+00 2.438634e-01 -6.544180e-01 2.397143e+00 5.828620e+00 6.198389e-01 -1.663365e+00 6.092930e+00 > Total dipole moment: 16 2.394383e+00 2.345869e-01 -5.275669e-01 2.463012e+00 6.085915e+00 5.962605e-01 -1.340942e+00 6.260353e+00 > Total dipole moment: 17 2.110430e+00 2.107028e-01 -5.423428e-01 2.189166e+00 5.364179e+00 5.355531e-01 -1.378498e+00 5.564305e+00 > Total dipole moment: 18 2.157271e+00 2.992630e-01 -3.758070e-01 2.210115e+00 5.483238e+00 7.606508e-01 -9.552064e-01 5.617553e+00 > Total dipole moment: 19 2.197711e+00 3.364951e-01 -4.319143e-01 2.264887e+00 5.586025e+00 8.552854e-01 -1.097817e+00 5.756769e+00 > Total dipole moment: 20 2.291715e+00 4.014416e-01 -5.282627e-01 2.385828e+00 5.824959e+00 1.020363e+00 -1.342710e+00 6.064170e+00 > Total dipole moment: 21 2.130108e+00 3.882067e-01 -4.536747e-01 2.212212e+00 5.414195e+00 9.867231e-01 -1.153126e+00 5.622884e+00 > Total dipole moment: 22 2.330816e+00 3.244063e-01 -5.608495e-01 2.419193e+00 5.924345e+00 8.245587e-01 -1.425537e+00 6.148977e+00 > Total dipole moment: 23 2.071719e+00 3.052800e-01 -4.754159e-01 2.147379e+00 5.265786e+00 7.759445e-01 -1.208387e+00 5.458094e+00 > Total dipole moment: 24 3.242736e-01 -2.555546e-01 -4.321947e-01 5.977071e-01 8.242215e-01 -6.495551e-01 -1.098529e+00 1.519220e+00 > Total dipole moment: 25 1.447487e+00 2.053768e-03 -5.099849e-01 1.534701e+00 3.679145e+00 5.220157e-03 -1.296253e+00 3.900821e+00 > Total dipole moment: 26 2.445607e+00 2.964132e-01 -3.931156e-01 2.494673e+00 6.216114e+00 7.534073e-01 -9.992004e-01 6.340828e+00 > Total dipole moment: 27 1.155114e+00 4.146910e-02 -5.356120e-01 1.273926e+00 2.936007e+00 1.054039e-01 -1.361390e+00 3.237998e+00 > Total dipole moment: 28 1.529673e+00 3.478336e-01 -3.171433e-01 1.600459e+00 3.888043e+00 8.841051e-01 -8.060980e-01 4.067961e+00 > Total dipole moment: 29 1.377027e+00 5.412693e-01 -2.273373e-01 1.496950e+00 3.500054e+00 1.375770e+00 -5.778340e-01 3.804867e+00 > Total dipole moment: 30 1.742005e+00 5.013286e-02 -4.986770e-01 1.812670e+00 4.427735e+00 1.274251e-01 -1.267511e+00 4.607349e+00 > Total dipole moment: 31 1.594518e+00 3.616540e-01 -2.908604e-01 1.660687e+00 4.052861e+00 9.192329e-01 -7.392936e-01 4.221045e+00 > Total dipole moment: 32 9.259983e-01 -5.871535e-02 -6.353616e-01 1.124546e+00 2.353653e+00 -1.492396e-01 -1.614928e+00 2.858313e+00 > Total dipole moment: 33 1.775604e+00 5.802715e-01 -1.953855e-01 1.878207e+00 4.513136e+00 1.474903e+00 -4.966206e-01 4.773926e+00 > Total dipole moment: 34 1.592693e+00 3.712584e-01 -2.462304e-01 1.653824e+00 4.048224e+00 9.436449e-01 -6.258553e-01 4.203603e+00 > Total dipole moment: 35 1.317106e+00 -2.105670e-01 -6.282622e-01 1.474388e+00 3.347750e+00 -5.352081e-01 -1.596884e+00 3.747522e+00 > Total dipole moment: 36 2.998519e+00 3.837185e-01 -7.802768e-01 3.122048e+00 7.621476e+00 9.753153e-01 -1.983266e+00 7.935457e+00 > Total dipole moment: 37 1.537138e+00 -9.199487e-02 1.167206e-02 1.539933e+00 3.907017e+00 -2.338277e-01 2.966743e-02 3.914120e+00 > Total dipole moment: 38 2.486221e+00 3.668985e-03 -3.057979e-01 2.504959e+00 6.319344e+00 9.325632e-03 -7.772610e-01 6.366972e+00 > Total dipole moment: 39 2.372790e+00 8.322320e-02 -2.792776e-01 2.390618e+00 6.031033e+00 2.115323e-01 -7.098530e-01 6.076347e+00 > Total dipole moment: 40 2.346448e+00 1.326659e-01 -2.343459e-01 2.361850e+00 5.964077e+00 3.372031e-01 -5.956479e-01 6.003226e+00 > Total dipole moment: 41 2.896332e+00 2.558996e-01 -1.780271e-01 2.913060e+00 7.361743e+00 6.504320e-01 -4.524999e-01 7.404261e+00 > Total dipole moment: 42 2.794561e+00 5.793649e-03 -2.435497e-01 2.805159e+00 7.103066e+00 1.472599e-02 -6.190417e-01 7.130005e+00 > Total dipole moment: 43 1.474734e+00 2.067017e-01 -4.886948e-01 1.567287e+00 3.748402e+00 5.253835e-01 -1.242139e+00 3.983648e+00 > Total dipole moment: 44 -7.224098e-02 -2.828995e-01 3.176334e-01 4.314417e-01 -1.836183e-01 -7.190591e-01 8.073438e-01 1.096616e+00 > Total dipole moment: 45 1.061859e+00 -2.433882e-01 3.290587e-02 1.089892e+00 2.698977e+00 -6.186312e-01 8.363839e-02 2.770231e+00 > Total dipole moment: 46 6.635208e-01 -7.398811e-02 -3.172866e-02 6.683867e-01 1.686502e+00 -1.880591e-01 -8.064622e-02 1.698870e+00 > Total dipole moment: 47 7.373451e-01 -1.838717e-02 9.196963e-02 7.432862e-01 1.874145e+00 -4.673553e-02 2.337635e-01 1.889245e+00 > Total dipole moment: 48 1.308783e+00 8.660744e-02 1.271394e-01 1.317793e+00 3.326595e+00 2.201342e-01 3.231561e-01 3.349496e+00 > Total dipole moment: 49 1.190083e+00 -1.989175e-01 5.413694e-02 1.207806e+00 3.024889e+00 -5.055979e-01 1.376024e-01 3.069938e+00 < Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619035e-02 4.588166e-02 5.664286e-02 < Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526249e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 < Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158363e-02 -1.658949e-02 1.269355e-01 < Electronic dipole moment: 4 7.010148e-02 -4.890954e-02 -2.544431e-02 8.918393e-02 1.781802e-01 -1.243157e-01 -6.467299e-02 2.266830e-01 < Electronic dipole moment: 5 2.479915e-02 -4.717117e-02 -2.870643e-02 6.053244e-02 6.303316e-02 -1.198972e-01 -7.296448e-02 1.538581e-01 < Electronic dipole moment: 6 3.239890e-02 -1.401732e-02 1.021641e-03 3.531596e-02 8.234980e-02 -3.562847e-02 2.596754e-03 8.976425e-02 < Electronic dipole moment: 7 -3.737072e-02 -4.112586e-02 -1.252505e-02 5.696300e-02 -9.498690e-02 -1.045315e-01 -3.183550e-02 1.447855e-01 < Electronic dipole moment: 8 5.565995e-02 2.226229e-03 9.568133e-03 5.652022e-02 1.414735e-01 5.658511e-03 2.431977e-02 1.436601e-01 < Electronic dipole moment: 9 1.214399e-02 -2.148865e-02 2.039834e-02 3.202079e-02 3.086694e-02 -5.461872e-02 5.184743e-02 8.138874e-02 < Electronic dipole moment: 10 -3.403922e-03 -2.155465e-02 -1.820652e-03 2.189759e-02 -8.651908e-03 -5.478646e-02 -4.627638e-03 5.565813e-02 < Electronic dipole moment: 11 7.895298e-03 -2.555762e-03 1.697949e-02 1.889897e-02 2.006785e-02 -6.496100e-03 4.315758e-02 4.803639e-02 < Electronic dipole moment: 12 9.969064e-03 -9.303115e-03 2.155404e-02 2.550503e-02 2.533884e-02 -2.364616e-02 5.478492e-02 6.482735e-02 < Electronic dipole moment: 13 4.909551e-02 7.947843e-04 1.599656e-02 5.164195e-02 1.247884e-01 2.020141e-03 4.065920e-02 1.312608e-01 < Electronic dipole moment: 14 5.133312e-02 -8.327344e-03 5.245075e-03 5.226801e-02 1.304758e-01 -2.116600e-02 1.333165e-02 1.328521e-01 < Electronic dipole moment: 15 5.653724e-02 -6.168895e-03 9.792210e-03 5.770964e-02 1.437034e-01 -1.567977e-02 2.488932e-02 1.466833e-01 < Electronic dipole moment: 16 2.903714e-02 -6.470883e-02 -4.329474e-02 8.309526e-02 7.380505e-02 -1.644735e-01 -1.100443e-01 2.112071e-01 < Electronic dipole moment: 17 -6.533845e-02 -4.356440e-02 3.045755e-02 8.422964e-02 -1.660738e-01 -1.107297e-01 7.741538e-02 2.140904e-01 < Electronic dipole moment: 18 3.407058e-02 2.928954e-03 -1.590874e-02 3.771566e-02 8.659880e-02 7.444660e-03 -4.043600e-02 9.586368e-02 < Electronic dipole moment: 19 6.222292e-02 -1.453595e-02 5.589931e-03 6.414229e-02 1.581549e-01 -3.694670e-02 1.420819e-02 1.630335e-01 < Electronic dipole moment: 20 -6.713104e-03 -1.871266e-02 -2.993917e-03 2.010455e-02 -1.706301e-02 -4.756284e-02 -7.609781e-03 5.110068e-02 < Electronic dipole moment: 21 -1.157467e-03 -2.897287e-02 -2.898147e-03 2.914045e-02 -2.941987e-03 -7.364170e-02 -7.366356e-03 7.406766e-02 < Electronic dipole moment: 22 -7.132562e-02 -4.637938e-02 -5.139348e-04 8.508028e-02 -1.812917e-01 -1.178846e-01 -1.306292e-03 2.162526e-01 < Electronic dipole moment: 23 -2.485073e-02 -1.808570e-02 -1.379389e-02 3.368861e-02 -6.316426e-02 -4.596926e-02 -3.506059e-02 8.562793e-02 < Electronic dipole moment: 24 -6.134560e-03 -7.114299e-02 -3.290421e-02 7.862344e-02 -1.559250e-02 -1.808275e-01 -8.363418e-02 1.998409e-01 < Electronic dipole moment: 25 -7.614940e-02 -3.946802e-02 3.484779e-02 9.257875e-02 -1.935525e-01 -1.003177e-01 8.857426e-02 2.353118e-01 < Electronic dipole moment: 26 2.577887e-02 -4.754703e-02 -4.353198e-02 6.942841e-02 6.552336e-02 -1.208525e-01 -1.106473e-01 1.764695e-01 < Electronic dipole moment: 27 -8.877433e-03 -5.482892e-03 -1.300586e-03 1.051487e-02 -2.256419e-02 -1.393612e-02 -3.305760e-03 2.672613e-02 < Electronic dipole moment: 28 -4.909840e-02 -2.029386e-02 2.341749e-02 5.805922e-02 -1.247957e-01 -5.158186e-02 5.952134e-02 1.475718e-01 < Electronic dipole moment: 29 2.240925e-02 1.794216e-02 -1.197781e-02 3.110568e-02 5.695865e-02 4.560442e-02 -3.044457e-02 7.906278e-02 < Electronic dipole moment: 30 -4.371877e-02 -4.122278e-02 5.086100e-03 6.030354e-02 -1.111221e-01 -1.047779e-01 1.292758e-02 1.532763e-01 < Electronic dipole moment: 31 1.204841e-02 -1.557119e-02 7.100717e-03 2.092955e-02 3.062400e-02 -3.957802e-02 1.804823e-02 5.319763e-02 < Electronic dipole moment: 32 4.312642e-03 -1.610726e-02 -7.686292e-03 1.836087e-02 1.096165e-02 -4.094057e-02 -1.953661e-02 4.666869e-02 < Electronic dipole moment: 33 1.896606e-02 -4.462138e-03 6.636451e-03 2.058312e-02 4.820693e-02 -1.134162e-02 1.686818e-02 5.231708e-02 < Electronic dipole moment: 34 -1.989918e-03 -1.086271e-02 5.577517e-03 1.237202e-02 -5.057868e-03 -2.761026e-02 1.417664e-02 3.144655e-02 < Electronic dipole moment: 35 6.443205e-03 -1.724662e-03 2.490705e-04 6.674683e-03 1.637700e-02 -4.383655e-03 6.330743e-04 1.696536e-02 < Electronic dipole moment: 36 -1.225622e-02 -3.899673e-02 -9.003246e-03 4.185712e-02 -3.115222e-02 -9.911983e-02 -2.288397e-02 1.063902e-01 < Electronic dipole moment: 37 5.868932e-02 -7.188619e-02 -4.845470e-02 1.046896e-01 1.491734e-01 -1.827165e-01 -1.231596e-01 2.660945e-01 < Electronic dipole moment: 38 -4.220565e-02 -4.037547e-02 3.733956e-02 6.932343e-02 -1.072761e-01 -1.026242e-01 9.490772e-02 1.762026e-01 < Electronic dipole moment: 39 6.772155e-02 9.903105e-03 -1.192528e-02 6.947296e-02 1.721310e-01 2.517119e-02 -3.031105e-02 1.765827e-01 < Electronic dipole moment: 40 3.162974e-02 -2.922622e-02 5.418035e-04 4.306862e-02 8.039479e-02 -7.428566e-02 1.377127e-03 1.094695e-01 < Electronic dipole moment: 41 9.680697e-02 -8.884649e-03 1.108390e-02 9.784364e-02 2.460588e-01 -2.258253e-02 2.817247e-02 2.486938e-01 < Electronic dipole moment: 42 2.316691e-02 -1.183625e-02 3.220055e-03 2.621395e-02 5.888442e-02 -3.008476e-02 8.184566e-03 6.662924e-02 < Electronic dipole moment: 43 -5.835961e-02 -6.297873e-02 -1.938281e-02 8.802191e-02 -1.483354e-01 -1.600760e-01 -4.926619e-02 2.237294e-01 < Electronic dipole moment: 44 7.453086e-03 -9.883005e-02 -6.159595e-02 1.166919e-01 1.894386e-02 -2.512010e-01 -1.565613e-01 2.966012e-01 < Electronic dipole moment: 45 -9.668381e-02 -6.695117e-02 2.576458e-02 1.203912e-01 -2.457458e-01 -1.701729e-01 6.548704e-02 3.060039e-01 < Electronic dipole moment: 46 1.551378e-02 -1.572300e-02 -2.472727e-02 3.315612e-02 3.943210e-02 -3.996390e-02 -6.285046e-02 8.427446e-02 < Electronic dipole moment: 47 -2.832253e-02 -5.771934e-02 -1.282642e-02 6.556070e-02 -7.198870e-02 -1.467080e-01 -3.260152e-02 1.666387e-01 < Electronic dipole moment: 48 4.588387e-02 -3.459974e-02 -1.188236e-03 5.747942e-02 1.166252e-01 -8.794379e-02 -3.020195e-03 1.460981e-01 < Electronic dipole moment: 49 -2.998396e-02 -3.803557e-02 -8.597879e-03 4.919011e-02 -7.621165e-02 -9.667680e-02 -2.185363e-02 1.250288e-01 > Electronic dipole moment: 0 1.622731e+00 1.725511e-01 -3.722996e-01 1.673809e+00 4.124572e+00 4.385812e-01 -9.462915e-01 4.254399e+00 > Electronic dipole moment: 1 2.231190e+00 4.100384e-01 -1.100450e+00 2.521375e+00 5.671121e+00 1.042214e+00 -2.797066e+00 6.408697e+00 > Electronic dipole moment: 2 3.556638e+00 7.168218e-01 -1.395890e+00 3.887417e+00 9.040073e+00 1.821980e+00 -3.547999e+00 9.880831e+00 > Electronic dipole moment: 3 2.971018e+00 5.223149e-01 -9.285623e-01 3.156262e+00 7.551576e+00 1.327592e+00 -2.360170e+00 8.022419e+00 > Electronic dipole moment: 4 8.158727e-01 -4.250791e-02 -3.217976e-01 8.780711e-01 2.073742e+00 -1.080443e-01 -8.179282e-01 2.231835e+00 > Electronic dipole moment: 5 2.016441e+00 2.498374e-01 -6.085109e-01 2.121023e+00 5.125282e+00 6.350235e-01 -1.546681e+00 5.391103e+00 > Electronic dipole moment: 6 1.630273e+00 5.667222e-02 -6.316670e-01 1.749287e+00 4.143742e+00 1.440464e-01 -1.605538e+00 4.446246e+00 > Electronic dipole moment: 7 1.887123e+00 7.759922e-01 -6.220824e-01 2.133163e+00 4.796589e+00 1.972376e+00 -1.581176e+00 5.421960e+00 > Electronic dipole moment: 8 1.666602e+00 1.148031e-01 -7.600188e-01 1.835312e+00 4.236081e+00 2.918004e-01 -1.931776e+00 4.664899e+00 > Electronic dipole moment: 9 1.554607e+00 1.170777e-01 -9.519113e-01 1.826649e+00 3.951419e+00 2.975819e-01 -2.419518e+00 4.642880e+00 > Electronic dipole moment: 10 1.818378e+00 2.397732e-01 -5.375575e-01 1.911272e+00 4.621857e+00 6.094429e-01 -1.366335e+00 4.857969e+00 > Electronic dipole moment: 11 1.819708e+00 1.762361e-01 -4.135150e-01 1.874404e+00 4.625237e+00 4.479476e-01 -1.051051e+00 4.764261e+00 > Electronic dipole moment: 12 2.389035e+00 2.418511e-01 -6.233943e-01 2.480846e+00 6.072322e+00 6.147244e-01 -1.584511e+00 6.305684e+00 > Electronic dipole moment: 13 2.135891e+00 2.351072e-01 -5.159452e-01 2.209866e+00 5.428895e+00 5.975830e-01 -1.311402e+00 5.616919e+00 > Electronic dipole moment: 14 2.216801e+00 3.122810e-01 -6.648839e-01 2.335337e+00 5.634548e+00 7.937393e-01 -1.689967e+00 5.935835e+00 > Electronic dipole moment: 15 2.320842e+00 2.551989e-01 -6.402736e-01 2.421030e+00 5.898993e+00 6.486511e-01 -1.627413e+00 6.153645e+00 > Electronic dipole moment: 16 2.422070e+00 2.459225e-01 -5.134225e-01 2.488072e+00 6.156288e+00 6.250727e-01 -1.304990e+00 6.324050e+00 > Electronic dipole moment: 17 2.138117e+00 2.220383e-01 -5.281984e-01 2.213558e+00 5.434552e+00 5.643653e-01 -1.342547e+00 5.626304e+00 > Electronic dipole moment: 18 2.184958e+00 3.105986e-01 -3.616626e-01 2.236362e+00 5.553611e+00 7.894630e-01 -9.192549e-01 5.684266e+00 > Electronic dipole moment: 19 2.225398e+00 3.478307e-01 -4.177699e-01 2.290832e+00 5.656398e+00 8.840976e-01 -1.061865e+00 5.822716e+00 > Electronic dipole moment: 20 2.319402e+00 4.127772e-01 -5.141183e-01 2.411292e+00 5.895333e+00 1.049175e+00 -1.306759e+00 6.128893e+00 > Electronic dipole moment: 21 2.157795e+00 3.995422e-01 -4.395303e-01 2.238057e+00 5.484568e+00 1.015535e+00 -1.117175e+00 5.688574e+00 > Electronic dipole moment: 22 2.358503e+00 3.357419e-01 -5.467051e-01 2.444207e+00 5.994718e+00 8.533709e-01 -1.389586e+00 6.212555e+00 > Electronic dipole moment: 23 2.099406e+00 3.166156e-01 -4.612715e-01 2.172676e+00 5.336159e+00 8.047567e-01 -1.172435e+00 5.522394e+00 > Electronic dipole moment: 24 3.519605e-01 -2.442190e-01 -4.180503e-01 5.985693e-01 8.945946e-01 -6.207429e-01 -1.062578e+00 1.521412e+00 > Electronic dipole moment: 25 1.475173e+00 1.338935e-02 -4.958405e-01 1.556333e+00 3.749518e+00 3.403234e-02 -1.260301e+00 3.955806e+00 > Electronic dipole moment: 26 2.473294e+00 3.077487e-01 -3.789712e-01 2.521014e+00 6.286487e+00 7.822194e-01 -9.632489e-01 6.407779e+00 > Electronic dipole moment: 27 1.182801e+00 5.280468e-02 -5.214676e-01 1.293729e+00 3.006380e+00 1.342161e-01 -1.325439e+00 3.288331e+00 > Electronic dipole moment: 28 1.557360e+00 3.591692e-01 -3.029989e-01 1.626709e+00 3.958416e+00 9.129173e-01 -7.701465e-01 4.134682e+00 > Electronic dipole moment: 29 1.404714e+00 5.526049e-01 -2.131929e-01 1.524482e+00 3.570428e+00 1.404582e+00 -5.418825e-01 3.874847e+00 > Electronic dipole moment: 30 1.769692e+00 6.146845e-02 -4.845326e-01 1.835854e+00 4.498109e+00 1.562372e-01 -1.231559e+00 4.666276e+00 > Electronic dipole moment: 31 1.622205e+00 3.729896e-01 -2.767160e-01 1.687377e+00 4.123234e+00 9.480451e-01 -7.033422e-01 4.288885e+00 > Electronic dipole moment: 32 9.536852e-01 -4.737977e-02 -6.212172e-01 1.139154e+00 2.424027e+00 -1.204274e-01 -1.578977e+00 2.895440e+00 > Electronic dipole moment: 33 1.803291e+00 5.916071e-01 -1.812411e-01 1.906490e+00 4.583509e+00 1.503715e+00 -4.606691e-01 4.845816e+00 > Electronic dipole moment: 34 1.620380e+00 3.825940e-01 -2.320860e-01 1.681034e+00 4.118597e+00 9.724571e-01 -5.899038e-01 4.272762e+00 > Electronic dipole moment: 35 1.344793e+00 -1.992314e-01 -6.141178e-01 1.491745e+00 3.418124e+00 -5.063959e-01 -1.560932e+00 3.791637e+00 > Electronic dipole moment: 36 3.026206e+00 3.950541e-01 -7.661324e-01 3.146577e+00 7.691849e+00 1.004127e+00 -1.947315e+00 7.997802e+00 > Electronic dipole moment: 37 1.564825e+00 -8.065929e-02 2.581647e-02 1.567115e+00 3.977390e+00 -2.050155e-01 6.561892e-02 3.983211e+00 > Electronic dipole moment: 38 2.513908e+00 1.500457e-02 -2.916535e-01 2.530814e+00 6.389717e+00 3.813782e-02 -7.413095e-01 6.432688e+00 > Electronic dipole moment: 39 2.400477e+00 9.455878e-02 -2.651332e-01 2.416925e+00 6.101406e+00 2.403445e-01 -6.739015e-01 6.143213e+00 > Electronic dipole moment: 40 2.374135e+00 1.440015e-01 -2.202015e-01 2.388669e+00 6.034450e+00 3.660153e-01 -5.596964e-01 6.071393e+00 > Electronic dipole moment: 41 2.924019e+00 2.672352e-01 -1.638827e-01 2.940775e+00 7.432116e+00 6.792442e-01 -4.165484e-01 7.474706e+00 > Electronic dipole moment: 42 2.822248e+00 1.712923e-02 -2.294053e-01 2.831608e+00 7.173439e+00 4.353818e-02 -5.830903e-01 7.197230e+00 > Electronic dipole moment: 43 1.502421e+00 2.180373e-01 -4.745504e-01 1.590600e+00 3.818775e+00 5.541956e-01 -1.206187e+00 4.042903e+00 > Electronic dipole moment: 44 -4.455407e-02 -2.715640e-01 3.317778e-01 4.310552e-01 -1.132452e-01 -6.902469e-01 8.432953e-01 1.095633e+00 > Electronic dipole moment: 45 1.089546e+00 -2.320526e-01 4.705027e-02 1.114977e+00 2.769351e+00 -5.898190e-01 1.195899e-01 2.833988e+00 > Electronic dipole moment: 46 6.912077e-01 -6.265253e-02 -1.758426e-02 6.942641e-01 1.756875e+00 -1.592469e-01 -4.469473e-02 1.764644e+00 > Electronic dipole moment: 47 7.650320e-01 -7.051586e-03 1.061140e-01 7.723885e-01 1.944518e+00 -1.792335e-02 2.697150e-01 1.963216e+00 > Electronic dipole moment: 48 1.336470e+00 9.794302e-02 1.412838e-01 1.347481e+00 3.396968e+00 2.489464e-01 3.591076e-01 3.424956e+00 > Electronic dipole moment: 49 1.217770e+00 -1.875819e-01 6.828134e-02 1.234023e+00 3.095262e+00 -4.767857e-01 1.735539e-01 3.136574e+00 < Transition dipole moment: 0 -> 1 -1.336807e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 < Transition dipole moment: 0 -> 2 -3.073844e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812934e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 < Transition dipole moment: 0 -> 3 1.624995e-01 1.296140e+00 -6.162611e-02 1.307739e+00 4.130325e-01 3.294459e+00 -1.566380e-01 3.323942e+00 < Transition dipole moment: 0 -> 4 -4.555622e-03 -4.980079e-02 -8.575463e-02 9.927099e-02 -1.157924e-02 -1.265810e-01 -2.179666e-01 2.523217e-01 < Transition dipole moment: 0 -> 5 -1.590894e-02 1.018796e-02 1.050956e-02 2.161804e-02 -4.043650e-02 2.589523e-02 2.671264e-02 5.494760e-02 < Transition dipole moment: 0 -> 6 1.812213e-02 5.293359e-03 7.166076e-03 2.019366e-02 4.606187e-02 1.345438e-02 1.821435e-02 5.132718e-02 < Transition dipole moment: 0 -> 7 1.637777e+00 -2.183227e-01 -4.614911e-02 1.652909e+00 4.162814e+00 -5.549211e-01 -1.172994e-01 4.201276e+00 < Transition dipole moment: 0 -> 8 1.833277e-02 -2.548245e-02 5.832708e-01 5.841149e-01 4.659726e-02 -6.476994e-02 1.482527e+00 1.484672e+00 < Transition dipole moment: 0 -> 9 2.930629e-02 1.108569e-01 6.340061e-01 6.442917e-01 7.448917e-02 2.817702e-01 1.611483e+00 1.637627e+00 < Transition dipole moment: 0 -> 10 -9.862987e-02 -7.836764e-01 5.967776e-02 7.921098e-01 -2.506922e-01 -1.991907e+00 1.516858e-01 2.013343e+00 < Transition dipole moment: 0 -> 11 2.080482e-02 3.472196e-01 -4.733268e-02 3.510480e-01 5.288060e-02 8.825444e-01 -1.203077e-01 8.922751e-01 < Transition dipole moment: 0 -> 12 9.134143e-03 4.693809e-02 3.982245e-01 4.010852e-01 2.321668e-02 1.193047e-01 1.012186e+00 1.019457e+00 < Transition dipole moment: 0 -> 13 7.463137e-04 7.852045e-03 -6.060628e-02 6.111737e-02 1.896941e-03 1.995791e-02 -1.540458e-01 1.553449e-01 < Transition dipole moment: 0 -> 14 -5.877794e-03 2.032137e-02 -8.192765e-03 2.268541e-02 -1.493987e-02 5.165178e-02 -2.082394e-02 5.766058e-02 < Transition dipole moment: 0 -> 15 -2.891794e-03 -1.996016e-04 9.729634e-03 1.015225e-02 -7.350210e-03 -5.073369e-04 2.473027e-02 2.580444e-02 < Transition dipole moment: 0 -> 16 7.803082e-03 -5.590237e-02 -9.827365e-02 1.133299e-01 1.983346e-02 -1.420897e-01 -2.497867e-01 2.880560e-01 < Transition dipole moment: 0 -> 17 1.566917e-02 -2.713575e-02 -6.098194e-01 6.106239e-01 3.982708e-02 -6.897222e-02 -1.550007e+00 1.552052e+00 < Transition dipole moment: 0 -> 18 3.689679e-02 -6.816040e-01 5.054005e-02 6.844704e-01 9.378230e-02 -1.732465e+00 1.284600e-01 1.739751e+00 < Transition dipole moment: 0 -> 19 -9.235972e-03 -4.024535e-02 -3.702047e-02 5.545725e-02 -2.347550e-02 -1.022935e-01 -9.409668e-02 1.409583e-01 < Transition dipole moment: 0 -> 20 -1.356847e-01 -1.753505e-02 -2.227847e-02 1.386151e-01 -3.448761e-01 -4.456967e-02 -5.662623e-02 3.523245e-01 < Transition dipole moment: 0 -> 21 3.680421e-01 9.571038e-02 1.496645e-02 3.805778e-01 9.354700e-01 2.432716e-01 3.804093e-02 9.673325e-01 < Transition dipole moment: 0 -> 22 -1.033063e-02 -6.828752e-03 -8.258479e-03 1.488476e-02 -2.625784e-02 -1.735696e-02 -2.099096e-02 3.783330e-02 < Transition dipole moment: 0 -> 23 -1.293021e-02 3.128558e-03 -2.502873e-03 1.353671e-02 -3.286532e-02 7.952003e-03 -6.361671e-03 3.440689e-02 < Transition dipole moment: 0 -> 24 -4.812391e-03 3.789403e-02 7.291661e-01 7.301659e-01 -1.223188e-02 9.631705e-02 1.853356e+00 1.855897e+00 < Transition dipole moment: 0 -> 25 -1.437811e-03 2.744060e-02 -7.451862e-02 7.942341e-02 -3.654551e-03 6.974706e-02 -1.894075e-01 2.018742e-01 < Transition dipole moment: 0 -> 26 -1.576857e-04 6.799598e-01 -9.085901e-03 6.800205e-01 -4.007973e-04 1.728286e+00 -2.309406e-02 1.728440e+00 < Transition dipole moment: 0 -> 27 -9.397685e-04 5.805648e-02 2.431266e-03 5.811497e-02 -2.388654e-03 1.475649e-01 6.179664e-03 1.477135e-01 < Transition dipole moment: 0 -> 28 -1.206316e-03 -2.447200e-02 3.033109e-02 3.899114e-02 -3.066151e-03 -6.220164e-02 7.709395e-02 9.910562e-02 < Transition dipole moment: 0 -> 29 3.590270e-03 -4.527610e-02 7.207376e-03 4.598654e-02 9.125558e-03 -1.150804e-01 1.831933e-02 1.168861e-01 < Transition dipole moment: 0 -> 30 1.444748e-03 -1.860036e-02 -3.000648e-02 3.533341e-02 3.672185e-03 -4.727742e-02 -7.626889e-02 8.980859e-02 < Transition dipole moment: 0 -> 31 5.081358e-02 -3.931744e-02 1.228996e-02 6.541348e-02 1.291553e-01 -9.993499e-02 3.123796e-02 1.662645e-01 < Transition dipole moment: 0 -> 32 2.581251e-02 -2.140422e-02 1.883855e-02 3.846189e-02 6.560886e-02 -5.440411e-02 4.788284e-02 9.776040e-02 < Transition dipole moment: 0 -> 33 -1.643420e-03 -3.442317e-02 8.594005e-02 9.259237e-02 -4.177157e-03 -8.749498e-02 2.184379e-01 2.353464e-01 < Transition dipole moment: 0 -> 34 4.454077e-03 1.482405e-01 -3.867810e-01 4.142398e-01 1.132114e-02 3.767899e-01 -9.830994e-01 1.052893e+00 < Transition dipole moment: 0 -> 35 -9.453780e-03 -4.005347e-01 -1.371335e-01 4.234654e-01 -2.402912e-02 -1.018058e+00 -3.485585e-01 1.076342e+00 < Transition dipole moment: 0 -> 36 -3.923688e-02 -8.619381e-04 -1.267328e-03 3.926680e-02 -9.973021e-02 -2.190828e-03 -3.221227e-03 9.980627e-02 < Transition dipole moment: 0 -> 37 1.133572e+00 -1.797117e-02 -3.855476e-04 1.133715e+00 2.881254e+00 -4.567818e-02 -9.799644e-04 2.881617e+00 < Transition dipole moment: 0 -> 38 -9.002298e-02 3.505065e-03 1.003845e-02 9.064873e-02 -2.288156e-01 8.908989e-03 2.551521e-02 2.304061e-01 < Transition dipole moment: 0 -> 39 -6.761576e-02 4.330706e-03 1.931907e-03 6.778184e-02 -1.718622e-01 1.100756e-02 4.910418e-03 1.722843e-01 < Transition dipole moment: 0 -> 40 -5.098928e-03 4.562064e-03 1.935097e-03 7.110280e-03 -1.296018e-02 1.159561e-02 4.918527e-03 1.807253e-02 < Transition dipole moment: 0 -> 41 1.999519e-02 -1.515048e-03 -7.302518e-02 7.572833e-02 5.082270e-02 -3.850868e-03 -1.856115e-01 1.924823e-01 < Transition dipole moment: 0 -> 42 6.255358e-02 -8.614780e-02 2.707984e-03 1.064975e-01 1.589954e-01 -2.189659e-01 6.883010e-03 2.706898e-01 < Transition dipole moment: 0 -> 43 1.151317e+00 -1.244338e-02 3.549661e-03 1.151390e+00 2.926357e+00 -3.162792e-02 9.022340e-03 2.926542e+00 < Transition dipole moment: 0 -> 44 1.803465e-02 3.295136e-04 -1.135525e-02 2.131429e-02 4.583951e-02 8.375401e-04 -2.886218e-02 5.417552e-02 < Transition dipole moment: 0 -> 45 -7.105230e-02 -3.195237e-02 -3.060497e-01 3.158097e-01 -1.805970e-01 -8.121484e-02 -7.779009e-01 8.027085e-01 < Transition dipole moment: 0 -> 46 -2.887356e-01 -2.793634e-01 3.254629e-02 4.030774e-01 -7.338928e-01 -7.100710e-01 8.272444e-02 1.024521e+00 < Transition dipole moment: 0 -> 47 -8.009493e-01 9.626238e-02 1.159468e-02 8.067965e-01 -2.035810e+00 2.446746e-01 2.947073e-02 2.050673e+00 < Transition dipole moment: 0 -> 48 -5.751664e-04 -6.386832e-03 -1.088079e-02 1.262988e-02 -1.461927e-03 -1.623371e-02 -2.765620e-02 3.210197e-02 < Transition dipole moment: 0 -> 49 -2.760976e-03 5.706382e-03 -4.732383e-03 7.910830e-03 -7.017702e-03 1.450418e-02 -1.202852e-02 2.010733e-02 > Transition dipole moment: 0 -> 1 1.072486e+00 -1.163699e-01 1.869465e-01 1.094860e+00 2.725989e+00 -2.957829e-01 4.751706e-01 2.782856e+00 > Transition dipole moment: 0 -> 2 9.748271e-02 -2.762195e-02 -5.410042e-02 1.148595e-01 2.477764e-01 -7.020800e-02 -1.375096e-01 2.919438e-01 > Transition dipole moment: 0 -> 3 1.954002e-01 -2.701675e-01 8.881750e-02 3.450511e-01 4.966578e-01 -6.866975e-01 2.257516e-01 8.770326e-01 > Transition dipole moment: 0 -> 4 1.786502e-01 -1.948588e-01 -2.307474e-02 2.653644e-01 4.540836e-01 -4.952817e-01 -5.865014e-02 6.744892e-01 > Transition dipole moment: 0 -> 5 -2.276057e-01 -2.771689e-01 8.829225e-01 9.529843e-01 -5.785160e-01 -7.044933e-01 2.244165e+00 2.422245e+00 > Transition dipole moment: 0 -> 6 6.470692e-01 3.296827e-02 3.332115e-01 7.285708e-01 1.644686e+00 8.379700e-02 8.469392e-01 1.851843e+00 > Transition dipole moment: 0 -> 7 4.987068e-01 3.193031e-01 -1.147664e-01 6.031867e-01 1.267586e+00 8.115876e-01 -2.917072e-01 1.533148e+00 > Transition dipole moment: 0 -> 8 -6.253555e-01 -6.616068e-01 4.560604e-01 1.018226e+00 -1.589496e+00 -1.681637e+00 1.159190e+00 2.588073e+00 > Transition dipole moment: 0 -> 9 -7.505754e-01 6.844301e-02 8.476887e-01 1.134294e+00 -1.907773e+00 1.739648e-01 2.154610e+00 2.883090e+00 > Transition dipole moment: 0 -> 10 3.629213e-01 4.243941e-01 -2.403712e-01 6.079478e-01 9.224542e-01 1.078702e+00 -6.109628e-01 1.545250e+00 > Transition dipole moment: 0 -> 11 -3.810363e-01 1.661134e-01 1.563867e-01 4.441161e-01 -9.684978e-01 4.222183e-01 3.974955e-01 1.128831e+00 > Transition dipole moment: 0 -> 12 1.080862e-01 -8.368089e-01 -4.888095e-01 9.751238e-01 2.747277e-01 -2.126956e+00 -1.242430e+00 2.478518e+00 > Transition dipole moment: 0 -> 13 -1.448021e-01 -2.574315e-01 -2.098776e-02 2.961066e-01 -3.680504e-01 -6.543257e-01 -5.334559e-02 7.526280e-01 > Transition dipole moment: 0 -> 14 5.018950e-01 5.866473e-01 5.340801e-02 7.738902e-01 1.275690e+00 1.491109e+00 1.357497e-01 1.967033e+00 > Transition dipole moment: 0 -> 15 7.083163e-02 9.415558e-02 2.934398e-01 3.162109e-01 1.800361e-01 2.393197e-01 7.458498e-01 8.037280e-01 > Transition dipole moment: 0 -> 16 8.555840e-02 -9.940206e-02 2.534669e-01 2.853883e-01 2.174678e-01 -2.526549e-01 6.442487e-01 7.253848e-01 > Transition dipole moment: 0 -> 17 -4.440910e-01 2.327753e-01 -2.194228e-01 5.473094e-01 -1.128767e+00 5.916559e-01 -5.577172e-01 1.391122e+00 > Transition dipole moment: 0 -> 18 -8.393541e-02 8.013395e-01 2.625986e-01 8.474362e-01 -2.133426e-01 2.036802e+00 6.674592e-01 2.153968e+00 > Transition dipole moment: 0 -> 19 2.268772e-01 -3.032984e-01 1.924479e-01 4.248521e-01 5.766644e-01 -7.709077e-01 4.891537e-01 1.079867e+00 > Transition dipole moment: 0 -> 20 -5.252312e-02 2.646138e-01 3.642822e-01 4.532997e-01 -1.335005e-01 6.725813e-01 9.259131e-01 1.152173e+00 > Transition dipole moment: 0 -> 21 -5.567170e-02 1.389150e-01 1.078097e-01 1.844442e-01 -1.415034e-01 3.530868e-01 2.740250e-01 4.688104e-01 > Transition dipole moment: 0 -> 22 -2.525929e-01 8.307632e-02 9.665018e-02 2.829242e-01 -6.420273e-01 2.111590e-01 2.456603e-01 7.191218e-01 > Transition dipole moment: 0 -> 23 -1.850684e-01 2.229592e-01 -3.532010e-01 4.568502e-01 -4.703971e-01 5.667059e-01 -8.977476e-01 1.161198e+00 > Transition dipole moment: 0 -> 24 2.266163e-01 -1.756703e-01 7.018676e-01 7.581775e-01 5.760013e-01 -4.465093e-01 1.783970e+00 1.927095e+00 > Transition dipole moment: 0 -> 25 -4.229798e-01 6.455365e-02 -1.730393e-01 4.615427e-01 -1.075108e+00 1.640791e-01 -4.398222e-01 1.173125e+00 > Transition dipole moment: 0 -> 26 -6.463432e-04 2.027342e-01 1.852869e-01 2.746504e-01 -1.642841e-03 5.152991e-01 4.709524e-01 6.980917e-01 > Transition dipole moment: 0 -> 27 4.200697e-02 3.217151e-01 1.344558e-01 3.512030e-01 1.067711e-01 8.177184e-01 3.417526e-01 8.926692e-01 > Transition dipole moment: 0 -> 28 -8.994379e-02 1.299148e-01 3.638088e-02 1.621459e-01 -2.286144e-01 3.302105e-01 9.247100e-02 4.121340e-01 > Transition dipole moment: 0 -> 29 -1.165805e-01 3.089512e-01 2.397940e-01 4.080968e-01 -2.963182e-01 7.852757e-01 6.094957e-01 1.037279e+00 > Transition dipole moment: 0 -> 30 3.606042e-01 -1.460333e-01 1.378715e-01 4.127586e-01 9.165646e-01 -3.711797e-01 3.504345e-01 1.049128e+00 > Transition dipole moment: 0 -> 31 -6.449042e-02 -3.262646e-02 -3.369830e-01 3.446463e-01 -1.639183e-01 -8.292821e-02 -8.565255e-01 8.760036e-01 > Transition dipole moment: 0 -> 32 -3.514849e-01 9.243008e-02 -1.646185e-01 3.989790e-01 -8.933857e-01 2.349339e-01 -4.184186e-01 1.014104e+00 > Transition dipole moment: 0 -> 33 1.236876e-01 -1.936645e-01 -6.304210e-02 2.382832e-01 3.143827e-01 -4.922461e-01 -1.602371e-01 6.056555e-01 > Transition dipole moment: 0 -> 34 -3.837644e-02 1.953459e-01 -1.852357e-02 1.999397e-01 -9.754319e-02 4.965199e-01 -4.708223e-02 5.081962e-01 > Transition dipole moment: 0 -> 35 1.036886e-01 -1.937724e-01 -3.994220e-03 2.198068e-01 2.635503e-01 -4.925203e-01 -1.015230e-02 5.586932e-01 > Transition dipole moment: 0 -> 36 2.566555e+00 3.035691e-01 -2.830702e-01 2.599901e+00 6.523532e+00 7.715959e-01 -7.194928e-01 6.608290e+00 > Transition dipole moment: 0 -> 37 3.653624e-01 1.152233e-01 1.167339e-01 4.004909e-01 9.286589e-01 2.928684e-01 2.967081e-01 1.017946e+00 > Transition dipole moment: 0 -> 38 6.941193e-01 -2.266095e-01 1.325897e-01 7.421142e-01 1.764276e+00 -5.759840e-01 3.370093e-01 1.886266e+00 > Transition dipole moment: 0 -> 39 -2.700856e-01 1.726854e-01 3.859950e-02 3.228876e-01 -6.864893e-01 4.389227e-01 9.811015e-02 8.206987e-01 > Transition dipole moment: 0 -> 40 -1.867219e-01 3.845247e-02 1.100738e-01 2.201361e-01 -4.745998e-01 9.773644e-02 2.797797e-01 5.595302e-01 > Transition dipole moment: 0 -> 41 -6.883966e-01 -8.191718e-02 3.828192e-03 6.932640e-01 -1.749730e+00 -2.082127e-01 9.730296e-03 1.762102e+00 > Transition dipole moment: 0 -> 42 7.225456e-01 -1.404158e-02 -3.069662e-03 7.226885e-01 1.836528e+00 -3.569014e-02 -7.802305e-03 1.836891e+00 > Transition dipole moment: 0 -> 43 1.064191e+00 2.356262e-01 -6.542106e-01 1.271226e+00 2.704906e+00 5.989022e-01 -1.662838e+00 3.231134e+00 > Transition dipole moment: 0 -> 44 -2.438880e-01 6.569433e-02 7.580707e-02 2.637116e-01 -6.199015e-01 1.669784e-01 1.926824e-01 6.702881e-01 > Transition dipole moment: 0 -> 45 6.344691e-01 -5.117826e-02 2.484977e-02 6.370147e-01 1.612660e+00 -1.300822e-01 6.316184e-02 1.619130e+00 > Transition dipole moment: 0 -> 46 -6.318531e-01 -5.929046e-03 -3.125029e-01 7.049337e-01 -1.606011e+00 -1.507013e-02 -7.943034e-01 1.791763e+00 > Transition dipole moment: 0 -> 47 -6.964124e-02 -4.682889e-03 -3.354266e-02 7.743993e-02 -1.770104e-01 -1.190272e-02 -8.525696e-02 1.968327e-01 > Transition dipole moment: 0 -> 48 7.820623e-02 -1.382675e-01 2.093622e-01 2.628054e-01 1.987804e-01 -3.514411e-01 5.321458e-01 6.679848e-01 > Transition dipole moment: 0 -> 49 1.981917e-01 6.312211e-02 -6.247323e-02 2.171803e-01 5.037533e-01 1.604404e-01 -1.587911e-01 5.520173e-01 < Core repulsion: 2.185255e+01 5.946430e+02 > Core repulsion: 2.157397e+01 5.870623e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 > (inc. core rep.): -1.197276e+01 -3.257981e+02 > Total: -1.197276e+01 -3.257981e+02 < Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 < Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 < Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 < Energy of MO: 3 occ -5.624201e-01 -1.530435e+01 < Energy of MO: 4 occ -4.997233e-01 -1.359827e+01 < Energy of MO: 5 occ -4.381037e-01 -1.192150e+01 < Energy of MO: 6 occ -4.317503e-01 -1.174862e+01 < Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 < Energy of MO: 8 unocc 1.509288e-01 4.107014e+00 < Energy of MO: 9 unocc 1.615459e-01 4.395922e+00 < Energy of MO: 10 unocc 1.659166e-01 4.514858e+00 < Energy of MO: 11 unocc 1.792997e-01 4.879032e+00 < Energy of MO: 12 unocc 1.903694e-01 5.180256e+00 < Energy of MO: 13 unocc 1.963601e-01 5.343273e+00 > Energy of MO: 0 occ -1.296601e+00 -3.528258e+01 > Energy of MO: 1 occ -8.489901e-01 -2.310238e+01 > Energy of MO: 2 occ -5.677542e-01 -1.544950e+01 > Energy of MO: 3 occ -5.624207e-01 -1.530437e+01 > Energy of MO: 4 occ -4.997182e-01 -1.359813e+01 > Energy of MO: 5 occ -4.381089e-01 -1.192164e+01 > Energy of MO: 6 occ -4.317541e-01 -1.174872e+01 > Energy of MO: 7 unocc 1.407286e-01 3.829451e+00 > Energy of MO: 8 unocc 1.509290e-01 4.107020e+00 > Energy of MO: 9 unocc 1.615490e-01 4.396007e+00 > Energy of MO: 10 unocc 1.659192e-01 4.514927e+00 > Energy of MO: 11 unocc 1.792971e-01 4.878962e+00 > Energy of MO: 12 unocc 1.903697e-01 5.180265e+00 > Energy of MO: 13 unocc 1.963617e-01 5.343317e+00 < Core repulsion energy: 2.185253e+01 5.946423e+02 > Core repulsion energy: 2.185257e+01 5.946433e+02 < Total Dipole moment(SCF): -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 > Total Dipole moment(SCF): -1.959352e-02 -3.372175e-02 -1.474501e-02 4.169506e-02 -4.980178e-02 -8.571216e-02 -3.747807e-02 1.059783e-01 < Electronic Dipole moment(SCF): 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 > Electronic Dipole moment(SCF): 8.038453e-03 -2.240615e-02 -5.933289e-04 2.381185e-02 2.043171e-02 -5.695077e-02 -1.508092e-03 6.052371e-02 < Core Dipole moment: -2.768417e-02 -1.132880e-02 -1.414276e-02 3.308735e-02 -7.036615e-02 -2.879496e-02 -3.594731e-02 8.409966e-02 > Core Dipole moment: -2.763198e-02 -1.131560e-02 -1.415168e-02 3.304299e-02 -7.023350e-02 -2.876140e-02 -3.596998e-02 8.398691e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698915e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685671e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258046e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741197e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820174e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838330e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849456e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338653e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698897e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258218e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741330e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819981e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838104e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849248e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338382e-02 < Excitation energies: 1 2.785977e-01 7.581090e+00 -6.391997e-01 (6 -> 9) < Excitation energies: 2 2.791911e-01 7.597237e+00 9.099848e-01 (6 -> 7) < Excitation energies: 3 2.837519e-01 7.721343e+00 9.016391e-01 (5 -> 7) < Excitation energies: 4 2.901088e-01 7.894327e+00 8.681949e-01 (6 -> 8) < Excitation energies: 5 2.945442e-01 8.015021e+00 8.256043e-01 (5 -> 8) < Excitation energies: 6 3.063577e-01 8.336485e+00 5.971327e-01 (5 -> 13) < Excitation energies: 7 3.213019e-01 8.743139e+00 9.390003e-01 (4 -> 7) < Excitation energies: 8 3.312461e-01 9.013736e+00 7.350098e-01 (6 -> 10) < Excitation energies: 9 3.371286e-01 9.173808e+00 7.240136e-01 (6 -> 11) < Excitation energies: 10 3.403782e-01 9.262237e+00 8.912271e-01 (5 -> 11) < Excitation energies: 11 3.507133e-01 9.543470e+00 6.572984e-01 (5 -> 10) < Excitation energies: 12 3.544737e-01 9.645798e+00 -6.196516e-01 (5 -> 9) < Excitation energies: 13 3.573220e-01 9.723305e+00 7.045870e-01 (5 -> 12) < Excitation energies: 14 3.660196e-01 9.959980e+00 6.200953e-01 (6 -> 12) < Excitation energies: 15 3.672487e-01 9.993427e+00 6.640108e-01 (6 -> 13) < Excitation energies: 16 3.991705e-01 1.086207e+01 9.031921e-01 (4 -> 8) < Excitation energies: 17 4.017404e-01 1.093200e+01 9.524969e-01 (4 -> 9) < Excitation energies: 18 4.075168e-01 1.108918e+01 9.358155e-01 (4 -> 10) < Excitation energies: 19 4.146004e-01 1.128194e+01 9.606523e-01 (4 -> 12) < Excitation energies: 20 4.178522e-01 1.137043e+01 8.650153e-01 (4 -> 13) < Excitation energies: 21 4.189919e-01 1.140144e+01 8.252705e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721706e-01 (3 -> 7) < Excitation energies: 23 4.341307e-01 1.181339e+01 8.509586e-01 (2 -> 7) < Excitation energies: 24 4.744134e-01 1.290955e+01 8.918955e-01 (3 -> 8) < Excitation energies: 25 4.770099e-01 1.298020e+01 8.698854e-01 (3 -> 9) < Excitation energies: 26 4.806760e-01 1.307996e+01 8.767331e-01 (2 -> 8) < Excitation energies: 27 4.827463e-01 1.313630e+01 8.723268e-01 (3 -> 10) < Excitation energies: 28 4.852645e-01 1.320482e+01 8.755214e-01 (2 -> 9) < Excitation energies: 29 4.895400e-01 1.332117e+01 8.844786e-01 (2 -> 10) < Excitation energies: 30 4.944615e-01 1.345509e+01 -8.751285e-01 (3 -> 11) < Excitation energies: 31 4.970329e-01 1.352506e+01 7.247913e-01 (3 -> 12) < Excitation energies: 32 4.978537e-01 1.354740e+01 8.231082e-01 (2 -> 11) < Excitation energies: 33 5.073167e-01 1.380490e+01 -7.407893e-01 (2 -> 12) < Excitation energies: 34 5.152443e-01 1.402062e+01 7.104288e-01 (3 -> 13) < Excitation energies: 35 5.155297e-01 1.402839e+01 -7.854471e-01 (2 -> 13) < Excitation energies: 36 7.254048e-01 1.973943e+01 9.894177e-01 (1 -> 7) < Excitation energies: 37 7.454620e-01 2.028521e+01 9.789474e-01 (1 -> 8) < Excitation energies: 38 7.498487e-01 2.040458e+01 9.842717e-01 (1 -> 9) < Excitation energies: 39 7.531085e-01 2.049329e+01 9.708758e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.736943e-01 (1 -> 11) < Excitation energies: 41 7.770395e-01 2.114449e+01 9.848227e-01 (1 -> 12) < Excitation energies: 42 7.811222e-01 2.125559e+01 9.831516e-01 (1 -> 13) < Excitation energies: 43 1.131951e+00 3.080220e+01 9.019036e-01 (0 -> 7) < Excitation energies: 44 1.188854e+00 3.235063e+01 9.883703e-01 (0 -> 8) < Excitation energies: 45 1.193237e+00 3.246989e+01 9.914922e-01 (0 -> 9) < Excitation energies: 46 1.196983e+00 3.257183e+01 9.813324e-01 (0 -> 10) < Excitation energies: 47 1.206731e+00 3.283709e+01 9.125274e-01 (0 -> 11) < Excitation energies: 48 1.218159e+00 3.314805e+01 9.936658e-01 (0 -> 12) < Excitation energies: 49 1.223483e+00 3.329293e+01 9.936153e-01 (0 -> 13) > Excitation energies: 1 2.786006e-01 7.581168e+00 -6.391767e-01 (6 -> 9) > Excitation energies: 2 2.791939e-01 7.597312e+00 9.100033e-01 (6 -> 7) > Excitation energies: 3 2.837554e-01 7.721438e+00 9.016424e-01 (5 -> 7) > Excitation energies: 4 2.901111e-01 7.894387e+00 8.681879e-01 (6 -> 8) > Excitation energies: 5 2.945471e-01 8.015099e+00 8.255860e-01 (5 -> 8) > Excitation energies: 6 3.063588e-01 8.336515e+00 5.971278e-01 (5 -> 13) > Excitation energies: 7 3.212978e-01 8.743028e+00 9.390155e-01 (4 -> 7) > Excitation energies: 8 3.312488e-01 9.013810e+00 7.349707e-01 (6 -> 10) > Excitation energies: 9 3.371321e-01 9.173905e+00 7.237842e-01 (6 -> 11) > Excitation energies: 10 3.403790e-01 9.262257e+00 8.911935e-01 (5 -> 11) > Excitation energies: 11 3.507197e-01 9.543644e+00 6.574081e-01 (5 -> 10) > Excitation energies: 12 3.544803e-01 9.645977e+00 -6.197570e-01 (5 -> 9) > Excitation energies: 13 3.573265e-01 9.723428e+00 7.045951e-01 (5 -> 12) > Excitation energies: 14 3.660238e-01 9.960095e+00 6.201465e-01 (6 -> 12) > Excitation energies: 15 3.672530e-01 9.993543e+00 6.640651e-01 (6 -> 13) > Excitation energies: 16 3.991673e-01 1.086198e+01 9.031834e-01 (4 -> 8) > Excitation energies: 17 4.017380e-01 1.093194e+01 9.524899e-01 (4 -> 9) > Excitation energies: 18 4.075150e-01 1.108914e+01 9.357880e-01 (4 -> 10) > Excitation energies: 19 4.145962e-01 1.128183e+01 9.606560e-01 (4 -> 12) > Excitation energies: 20 4.178492e-01 1.137035e+01 8.649799e-01 (4 -> 13) > Excitation energies: 21 4.189874e-01 1.140132e+01 8.252100e-01 (4 -> 11) > Excitation energies: 22 4.282012e-01 1.165204e+01 8.721959e-01 (3 -> 7) > Excitation energies: 23 4.341313e-01 1.181341e+01 8.509909e-01 (2 -> 7) > Excitation energies: 24 4.744148e-01 1.290959e+01 8.918990e-01 (3 -> 8) > Excitation energies: 25 4.770136e-01 1.298031e+01 8.698901e-01 (3 -> 9) > Excitation energies: 26 4.806790e-01 1.308005e+01 8.767329e-01 (2 -> 8) > Excitation energies: 27 4.827497e-01 1.313639e+01 8.724422e-01 (3 -> 10) > Excitation energies: 28 4.852692e-01 1.320495e+01 8.756291e-01 (2 -> 9) > Excitation energies: 29 4.895453e-01 1.332131e+01 8.844973e-01 (2 -> 10) > Excitation energies: 30 4.944625e-01 1.345512e+01 -8.751242e-01 (3 -> 11) > Excitation energies: 31 4.970354e-01 1.352513e+01 7.249133e-01 (3 -> 12) > Excitation energies: 32 4.978559e-01 1.354746e+01 8.232154e-01 (2 -> 11) > Excitation energies: 33 5.073196e-01 1.380498e+01 -7.407473e-01 (2 -> 12) > Excitation energies: 34 5.152474e-01 1.402071e+01 7.108446e-01 (3 -> 13) > Excitation energies: 35 5.155327e-01 1.402847e+01 -7.860495e-01 (2 -> 13) > Excitation energies: 36 7.254090e-01 1.973954e+01 9.894215e-01 (1 -> 7) > Excitation energies: 37 7.454664e-01 2.028533e+01 9.789499e-01 (1 -> 8) > Excitation energies: 38 7.498556e-01 2.040477e+01 9.842736e-01 (1 -> 9) > Excitation energies: 39 7.531157e-01 2.049349e+01 9.708576e-01 (1 -> 10) > Excitation energies: 40 7.742359e-01 2.106820e+01 9.736760e-01 (1 -> 11) > Excitation energies: 41 7.770439e-01 2.114461e+01 9.848227e-01 (1 -> 12) > Excitation energies: 42 7.811277e-01 2.125574e+01 9.831519e-01 (1 -> 13) > Excitation energies: 43 1.131952e+00 3.080224e+01 9.019284e-01 (0 -> 7) > Excitation energies: 44 1.188857e+00 3.235069e+01 9.883764e-01 (0 -> 8) > Excitation energies: 45 1.193242e+00 3.247002e+01 9.914948e-01 (0 -> 9) > Excitation energies: 46 1.196988e+00 3.257196e+01 9.813270e-01 (0 -> 10) > Excitation energies: 47 1.206733e+00 3.283715e+01 9.125516e-01 (0 -> 11) > Excitation energies: 48 1.218161e+00 3.314813e+01 9.936667e-01 (0 -> 12) > Excitation energies: 49 1.223487e+00 3.329303e+01 9.936149e-01 (0 -> 13) < Total dipole moment: 0 -1.965222e-02 -3.374675e-02 -1.470258e-02 4.172791e-02 -4.995097e-02 -8.577569e-02 -3.737023e-02 1.060618e-01 < Total dipole moment: 1 -1.964202e-02 -2.163109e-02 3.905973e-03 2.947829e-02 -4.992504e-02 -5.498077e-02 9.927996e-03 7.492636e-02 < Total dipole moment: 2 -7.448831e-03 -3.607203e-02 -1.061333e-02 3.833170e-02 -1.893304e-02 -9.168598e-02 -2.697640e-02 9.742949e-02 < Total dipole moment: 3 -6.838731e-02 -3.948660e-02 -2.066458e-02 8.162745e-02 -1.738232e-01 -1.003650e-01 -5.252413e-02 2.074763e-01 < Total dipole moment: 4 4.241604e-02 -6.022837e-02 -3.957787e-02 8.362407e-02 1.078108e-01 -1.530853e-01 -1.005969e-01 2.125512e-01 < Total dipole moment: 5 -2.882511e-03 -5.849200e-02 -4.284173e-02 7.256057e-02 -7.326613e-03 -1.486719e-01 -1.088928e-01 1.844306e-01 < Total dipole moment: 6 4.718962e-03 -2.534527e-02 -1.311727e-02 2.892601e-02 1.199441e-02 -6.442125e-02 -3.334078e-02 7.352259e-02 < Total dipole moment: 7 -6.503469e-02 -5.244781e-02 -2.666322e-02 8.769955e-02 -1.653017e-01 -1.333091e-01 -6.777116e-02 2.229101e-01 < Total dipole moment: 8 2.795889e-02 -9.104064e-03 -4.571016e-03 2.975697e-02 7.106441e-02 -2.314023e-02 -1.161836e-02 7.563470e-02 < Total dipole moment: 9 -1.552568e-02 -3.281262e-02 6.250455e-03 3.683453e-02 -3.946236e-02 -8.340137e-02 1.588708e-02 9.362407e-02 < Total dipole moment: 10 -3.108900e-02 -3.287879e-02 -1.596024e-02 4.798198e-02 -7.902038e-02 -8.356957e-02 -4.056688e-02 1.219580e-01 < Total dipole moment: 11 -1.978551e-02 -1.388604e-02 2.835276e-03 2.433778e-02 -5.028977e-02 -3.529480e-02 7.206555e-03 6.186048e-02 < Total dipole moment: 12 -1.771454e-02 -2.063046e-02 7.408870e-03 2.818355e-02 -4.502589e-02 -5.243742e-02 1.883147e-02 7.163545e-02 < Total dipole moment: 13 2.141010e-02 -1.053751e-02 1.853319e-03 2.393463e-02 5.441906e-02 -2.678369e-02 4.710668e-03 6.083576e-02 < Total dipole moment: 14 2.364583e-02 -1.965766e-02 -8.895210e-03 3.201053e-02 6.010173e-02 -4.996480e-02 -2.260937e-02 8.136266e-02 < Total dipole moment: 15 2.885185e-02 -1.750042e-02 -4.349640e-03 3.402371e-02 7.333409e-02 -4.448163e-02 -1.105568e-02 8.647967e-02 < Total dipole moment: 16 1.360990e-03 -7.602740e-02 -5.742707e-02 9.528844e-02 3.459293e-03 -1.932424e-01 -1.459651e-01 2.421991e-01 < Total dipole moment: 17 -9.300149e-02 -5.488742e-02 1.630773e-02 1.092147e-01 -2.363863e-01 -1.395099e-01 4.145011e-02 2.775961e-01 < Total dipole moment: 18 6.381421e-03 -8.404450e-03 -3.004715e-02 3.184633e-02 1.621996e-02 -2.136199e-02 -7.637225e-02 8.094530e-02 < Total dipole moment: 19 3.452913e-02 -2.586684e-02 -8.553064e-03 4.398306e-02 8.776431e-02 -6.574697e-02 -2.173972e-02 1.117938e-01 < Total dipole moment: 20 -3.438722e-02 -3.003969e-02 -1.713408e-02 4.876926e-02 -8.740362e-02 -7.635329e-02 -4.355050e-02 1.239591e-01 < Total dipole moment: 21 -2.883662e-02 -4.030111e-02 -1.703937e-02 5.240296e-02 -7.329539e-02 -1.024352e-01 -4.330977e-02 1.331951e-01 < Total dipole moment: 22 -9.898423e-02 -5.769902e-02 -1.465258e-02 1.155065e-01 -2.515929e-01 -1.466563e-01 -3.724315e-02 2.935883e-01 < Total dipole moment: 23 -5.251908e-02 -2.940887e-02 -2.793185e-02 6.635754e-02 -1.334902e-01 -7.474989e-02 -7.099569e-02 1.686641e-01 < Total dipole moment: 24 -3.380823e-02 -8.245801e-02 -4.703602e-02 1.007706e-01 -8.593196e-02 -2.095874e-01 -1.195537e-01 2.561333e-01 < Total dipole moment: 25 -1.038098e-01 -5.078944e-02 2.069781e-02 1.174071e-01 -2.638582e-01 -1.290939e-01 5.260859e-02 2.984192e-01 < Total dipole moment: 26 -1.900776e-03 -5.886434e-02 -5.766467e-02 8.242473e-02 -4.831291e-03 -1.496183e-01 -1.465690e-01 2.095028e-01 < Total dipole moment: 27 -3.656343e-02 -1.681427e-02 -1.543707e-02 4.310345e-02 -9.293498e-02 -4.273763e-02 -3.923712e-02 1.095581e-01 < Total dipole moment: 28 -7.676228e-02 -3.161655e-02 9.266534e-03 8.353396e-02 -1.951103e-01 -8.036127e-02 2.355318e-02 2.123222e-01 < Total dipole moment: 29 -5.280615e-03 6.607629e-03 -2.611568e-02 2.745131e-02 -1.342199e-02 1.679492e-02 -6.637946e-02 6.977429e-02 < Total dipole moment: 30 -7.139382e-02 -5.254272e-02 -9.055415e-03 8.910564e-02 -1.814650e-01 -1.335503e-01 -2.301657e-02 2.264840e-01 < Total dipole moment: 31 -1.563478e-02 -2.689731e-02 -7.042300e-03 3.189836e-02 -3.973967e-02 -6.836615e-02 -1.789974e-02 8.107757e-02 < Total dipole moment: 32 -2.337036e-02 -2.742924e-02 -2.182573e-02 4.212956e-02 -5.940155e-02 -6.971820e-02 -5.547547e-02 1.070827e-01 < Total dipole moment: 33 -8.719922e-03 -1.579398e-02 -7.505445e-03 1.954018e-02 -2.216384e-02 -4.014430e-02 -1.907694e-02 4.966619e-02 < Total dipole moment: 34 -2.966239e-02 -2.219121e-02 -8.564862e-03 3.802189e-02 -7.539428e-02 -5.640444e-02 -2.176971e-02 9.664201e-02 < Total dipole moment: 35 -2.123287e-02 -1.305857e-02 -1.389016e-02 2.853590e-02 -5.396859e-02 -3.319157e-02 -3.530528e-02 7.253104e-02 < Total dipole moment: 36 -3.992248e-02 -5.031389e-02 -2.314031e-02 6.826980e-02 -1.014728e-01 -1.278852e-01 -5.881683e-02 1.735246e-01 < Total dipole moment: 37 3.100714e-02 -8.319711e-02 -6.258352e-02 1.086273e-01 7.881231e-02 -2.114660e-01 -1.590715e-01 2.761032e-01 < Total dipole moment: 38 -6.987108e-02 -5.169409e-02 2.318921e-02 8.995547e-02 -1.775946e-01 -1.313933e-01 5.894111e-02 2.286440e-01 < Total dipole moment: 39 4.002611e-02 -1.427212e-03 -2.606277e-02 4.778488e-02 1.017363e-01 -3.627612e-03 -6.624497e-02 1.214571e-01 < Total dipole moment: 40 3.940527e-03 -4.054394e-02 -1.359808e-02 4.294469e-02 1.001582e-02 -1.030524e-01 -3.456287e-02 1.091545e-01 < Total dipole moment: 41 6.910919e-02 -2.021129e-02 -3.058490e-03 7.206893e-02 1.756581e-01 -5.137199e-02 -7.773907e-03 1.831810e-01 < Total dipole moment: 42 -4.508199e-03 -2.316558e-02 -1.091951e-02 2.600391e-02 -1.145870e-02 -5.888104e-02 -2.775462e-02 6.609537e-02 < Total dipole moment: 43 -8.601994e-02 -7.429402e-02 -3.351885e-02 1.185012e-01 -2.186409e-01 -1.888366e-01 -8.519643e-02 3.012002e-01 < Total dipole moment: 44 -2.021918e-02 -1.101383e-01 -7.572325e-02 1.351787e-01 -5.139204e-02 -2.799437e-01 -1.924694e-01 3.435900e-01 < Total dipole moment: 45 -1.243388e-01 -7.826724e-02 1.161540e-02 1.473799e-01 -3.160378e-01 -1.989355e-01 2.952342e-02 3.746023e-01 < Total dipole moment: 46 -1.217134e-02 -2.705124e-02 -3.886301e-02 4.889013e-02 -3.093646e-02 -6.875741e-02 -9.877994e-02 1.242663e-01 < Total dipole moment: 47 -5.599844e-02 -6.903376e-02 -2.696506e-02 9.289026e-02 -1.423339e-01 -1.754663e-01 -6.853837e-02 2.361035e-01 < Total dipole moment: 48 1.819580e-02 -4.592403e-02 -1.532929e-02 5.172128e-02 4.624912e-02 -1.167273e-01 -3.896317e-02 1.314624e-01 < Total dipole moment: 49 -5.764883e-02 -4.936258e-02 -2.273618e-02 7.922744e-02 -1.465287e-01 -1.254672e-01 -5.778962e-02 2.013761e-01 > Total dipole moment: 0 -1.959352e-02 -3.372175e-02 -1.474501e-02 4.169506e-02 -4.980178e-02 -8.571216e-02 -3.747807e-02 1.059783e-01 > Total dipole moment: 1 -1.957542e-02 -2.161959e-02 3.881363e-03 2.942225e-02 -4.975576e-02 -5.495154e-02 9.865442e-03 7.478391e-02 > Total dipole moment: 2 -7.359082e-03 -3.605235e-02 -1.066074e-02 3.830900e-02 -1.870492e-02 -9.163594e-02 -2.709691e-02 9.737178e-02 > Total dipole moment: 3 -6.826695e-02 -3.944669e-02 -2.070830e-02 8.151841e-02 -1.735173e-01 -1.002635e-01 -5.263527e-02 2.071992e-01 > Total dipole moment: 4 4.235915e-02 -6.017507e-02 -3.966682e-02 8.359900e-02 1.076662e-01 -1.529498e-01 -1.008230e-01 2.124875e-01 > Total dipole moment: 5 -2.908913e-03 -5.842876e-02 -4.291668e-02 7.255496e-02 -7.393721e-03 -1.485111e-01 -1.090833e-01 1.844164e-01 > Total dipole moment: 6 4.703974e-03 -2.532613e-02 -1.315746e-02 2.892506e-02 1.195631e-02 -6.437262e-02 -3.344294e-02 7.352019e-02 > Total dipole moment: 7 -6.486995e-02 -5.240785e-02 -2.671958e-02 8.757071e-02 -1.648830e-01 -1.332075e-01 -6.791440e-02 2.225826e-01 > Total dipole moment: 8 2.802435e-02 -9.117990e-03 -4.622741e-03 2.983071e-02 7.123080e-02 -2.317562e-02 -1.174984e-02 7.582213e-02 > Total dipole moment: 9 -1.551727e-02 -3.278251e-02 6.234698e-03 3.680150e-02 -3.944097e-02 -8.332486e-02 1.584703e-02 9.354010e-02 > Total dipole moment: 10 -3.105988e-02 -3.284479e-02 -1.600382e-02 4.795434e-02 -7.894635e-02 -8.348314e-02 -4.067766e-02 1.218878e-01 > Total dipole moment: 11 -1.971119e-02 -1.388259e-02 2.811128e-03 2.427261e-02 -5.010086e-02 -3.528603e-02 7.145177e-03 6.169484e-02 > Total dipole moment: 12 -1.766515e-02 -2.062645e-02 7.391983e-03 2.814515e-02 -4.490033e-02 -5.242722e-02 1.878855e-02 7.153784e-02 > Total dipole moment: 13 2.137450e-02 -1.052972e-02 1.838782e-03 2.389823e-02 5.432858e-02 -2.676390e-02 4.673718e-03 6.074326e-02 > Total dipole moment: 14 2.360218e-02 -1.964125e-02 -8.927139e-03 3.197711e-02 5.999076e-02 -4.992309e-02 -2.269053e-02 8.127771e-02 > Total dipole moment: 15 2.880289e-02 -1.748695e-02 -4.377903e-03 3.397891e-02 7.320966e-02 -4.444740e-02 -1.112752e-02 8.636578e-02 > Total dipole moment: 16 1.335450e-03 -7.595499e-02 -5.752667e-02 9.529041e-02 3.394377e-03 -1.930584e-01 -1.462182e-01 2.422041e-01 > Total dipole moment: 17 -9.284544e-02 -5.484324e-02 1.630446e-02 1.090591e-01 -2.359896e-01 -1.393976e-01 4.144181e-02 2.772007e-01 > Total dipole moment: 18 6.469526e-03 -8.427089e-03 -3.011103e-02 3.193031e-02 1.644390e-02 -2.141953e-02 -7.653461e-02 8.115876e-02 > Total dipole moment: 19 3.451775e-02 -2.585798e-02 -8.576512e-03 4.397348e-02 8.773538e-02 -6.572444e-02 -2.179932e-02 1.117694e-01 > Total dipole moment: 20 -3.433958e-02 -3.001319e-02 -1.717379e-02 4.873333e-02 -8.728252e-02 -7.628593e-02 -4.365142e-02 1.238678e-01 > Total dipole moment: 21 -2.876734e-02 -4.027038e-02 -1.708673e-02 5.235666e-02 -7.311930e-02 -1.023571e-01 -4.343015e-02 1.330774e-01 > Total dipole moment: 22 -9.877358e-02 -5.765150e-02 -1.469648e-02 1.153079e-01 -2.510575e-01 -1.465355e-01 -3.735473e-02 2.930834e-01 > Total dipole moment: 23 -5.235509e-02 -2.938492e-02 -2.798802e-02 6.624091e-02 -1.330734e-01 -7.468903e-02 -7.113848e-02 1.683676e-01 > Total dipole moment: 24 -3.375603e-02 -8.238041e-02 -4.713016e-02 1.007336e-01 -8.579928e-02 -2.093902e-01 -1.197929e-01 2.560393e-01 > Total dipole moment: 25 -1.036278e-01 -5.074854e-02 2.070023e-02 1.172290e-01 -2.633956e-01 -1.289899e-01 5.261474e-02 2.979664e-01 > Total dipole moment: 26 -1.883493e-03 -5.880566e-02 -5.776372e-02 8.245181e-02 -4.787362e-03 -1.494691e-01 -1.468208e-01 2.095716e-01 > Total dipole moment: 27 -3.639938e-02 -1.681795e-02 -1.549472e-02 4.298656e-02 -9.251801e-02 -4.274697e-02 -3.938367e-02 1.092610e-01 > Total dipole moment: 28 -7.661308e-02 -3.159574e-02 9.265858e-03 8.338892e-02 -1.947311e-01 -8.030839e-02 2.355147e-02 2.119535e-01 > Total dipole moment: 29 -5.155207e-03 6.582846e-03 -2.617364e-02 2.747671e-02 -1.310323e-02 1.673193e-02 -6.652678e-02 6.983885e-02 > Total dipole moment: 30 -7.125275e-02 -5.249974e-02 -9.095517e-03 8.897138e-02 -1.811065e-01 -1.334411e-01 -2.311850e-02 2.261427e-01 > Total dipole moment: 31 -1.557340e-02 -2.688101e-02 -7.062729e-03 3.185909e-02 -3.958365e-02 -6.832472e-02 -1.795167e-02 8.097775e-02 > Total dipole moment: 32 -2.328895e-02 -2.740894e-02 -2.188130e-02 4.210008e-02 -5.919462e-02 -6.966660e-02 -5.561672e-02 1.070077e-01 > Total dipole moment: 33 -8.678939e-03 -1.578603e-02 -7.528101e-03 1.952422e-02 -2.205967e-02 -4.012409e-02 -1.913453e-02 4.962562e-02 > Total dipole moment: 34 -2.959209e-02 -2.218193e-02 -8.583110e-03 3.796577e-02 -7.521561e-02 -5.638085e-02 -2.181610e-02 9.649937e-02 > Total dipole moment: 35 -2.117591e-02 -1.303189e-02 -1.393188e-02 2.850169e-02 -5.382380e-02 -3.312376e-02 -3.541132e-02 7.244409e-02 > Total dipole moment: 36 -3.980890e-02 -5.026677e-02 -2.319854e-02 6.818848e-02 -1.011842e-01 -1.277654e-01 -5.896482e-02 1.733179e-01 > Total dipole moment: 37 3.092565e-02 -8.311100e-02 -6.270003e-02 1.086054e-01 7.860518e-02 -2.112471e-01 -1.593676e-01 2.760474e-01 > Total dipole moment: 38 -6.977205e-02 -5.164316e-02 2.319049e-02 8.984962e-02 -1.773429e-01 -1.312638e-01 5.894436e-02 2.283750e-01 > Total dipole moment: 39 4.005258e-02 -1.448683e-03 -2.612847e-02 4.784355e-02 1.018035e-01 -3.682187e-03 -6.641196e-02 1.216062e-01 > Total dipole moment: 40 3.942281e-03 -4.050680e-02 -1.365004e-02 4.292629e-02 1.002028e-02 -1.029580e-01 -3.469494e-02 1.091078e-01 > Total dipole moment: 41 6.902410e-02 -2.019952e-02 -3.080346e-03 7.198497e-02 1.754418e-01 -5.134208e-02 -7.829460e-03 1.829676e-01 > Total dipole moment: 42 -4.538316e-03 -2.313354e-02 -1.095615e-02 2.599605e-02 -1.153525e-02 -5.879961e-02 -2.784777e-02 6.607537e-02 > Total dipole moment: 43 -8.579205e-02 -7.424279e-02 -3.360322e-02 1.183277e-01 -2.180617e-01 -1.887064e-01 -8.541088e-02 3.007591e-01 > Total dipole moment: 44 -2.017306e-02 -1.100450e-01 -7.586853e-02 1.351773e-01 -5.127481e-02 -2.797067e-01 -1.928386e-01 3.435865e-01 > Total dipole moment: 45 -1.241066e-01 -7.820939e-02 1.159024e-02 1.471512e-01 -3.154475e-01 -1.987885e-01 2.945945e-02 3.740212e-01 > Total dipole moment: 46 -1.201079e-02 -2.706626e-02 -3.895724e-02 4.893371e-02 -3.052838e-02 -6.879559e-02 -9.901946e-02 1.243771e-01 > Total dipole moment: 47 -5.584917e-02 -6.898845e-02 -2.704388e-02 9.278958e-02 -1.419545e-01 -1.753512e-01 -6.873870e-02 2.358476e-01 > Total dipole moment: 48 1.823982e-02 -4.590628e-02 -1.537834e-02 5.173559e-02 4.636101e-02 -1.166822e-01 -3.908785e-02 1.314988e-01 > Total dipole moment: 49 -5.754888e-02 -4.932347e-02 -2.279944e-02 7.914855e-02 -1.462747e-01 -1.253678e-01 -5.795040e-02 2.011756e-01 < Electronic dipole moment: 0 8.031947e-03 -2.241794e-02 -5.598227e-04 2.381994e-02 2.041518e-02 -5.698074e-02 -1.422928e-03 6.054427e-02 < Electronic dipole moment: 1 8.042150e-03 -1.030229e-02 1.804873e-02 2.228385e-02 2.044111e-02 -2.618581e-02 4.587530e-02 5.663991e-02 < Electronic dipole moment: 2 2.023534e-02 -2.474323e-02 3.529424e-03 3.215825e-02 5.143310e-02 -6.289102e-02 8.970904e-03 8.173813e-02 < Electronic dipole moment: 3 -4.070314e-02 -2.815780e-02 -6.521825e-03 4.992135e-02 -1.034571e-01 -7.157000e-02 -1.657683e-02 1.268875e-01 < Electronic dipole moment: 4 7.010020e-02 -4.889956e-02 -2.543511e-02 8.917483e-02 1.781770e-01 -1.242903e-01 -6.464962e-02 2.266599e-01 < Electronic dipole moment: 5 2.480166e-02 -4.716320e-02 -2.869897e-02 6.052372e-02 6.303953e-02 -1.198769e-01 -7.294552e-02 1.538360e-01 < Electronic dipole moment: 6 3.240313e-02 -1.401646e-02 1.025484e-03 3.531962e-02 8.236055e-02 -3.562630e-02 2.606522e-03 8.977354e-02 < Electronic dipole moment: 7 -3.735052e-02 -4.111900e-02 -1.252046e-02 5.694380e-02 -9.493558e-02 -1.045141e-01 -3.182385e-02 1.447367e-01 < Electronic dipole moment: 8 5.564305e-02 2.224741e-03 9.571740e-03 5.650413e-02 1.414306e-01 5.654728e-03 2.432894e-02 1.436192e-01 < Electronic dipole moment: 9 1.215848e-02 -2.148381e-02 2.039321e-02 3.201977e-02 3.090379e-02 -5.460642e-02 5.183438e-02 8.138616e-02 < Electronic dipole moment: 10 -3.404835e-03 -2.154999e-02 -1.817481e-03 2.189288e-02 -8.654228e-03 -5.477462e-02 -4.619576e-03 5.564616e-02 < Electronic dipole moment: 11 7.898653e-03 -2.557236e-03 1.697803e-02 1.889925e-02 2.007638e-02 -6.499846e-03 4.315386e-02 4.803712e-02 < Electronic dipole moment: 12 9.969624e-03 -9.301659e-03 2.155163e-02 2.550268e-02 2.534026e-02 -2.364246e-02 5.477878e-02 6.482137e-02 < Electronic dipole moment: 13 4.909427e-02 7.912933e-04 1.599607e-02 5.164056e-02 1.247852e-01 2.011267e-03 4.065797e-02 1.312572e-01 < Electronic dipole moment: 14 5.133000e-02 -8.328858e-03 5.247545e-03 5.226543e-02 1.304679e-01 -2.116985e-02 1.333793e-02 1.328455e-01 < Electronic dipole moment: 15 5.653601e-02 -6.171613e-03 9.793115e-03 5.770888e-02 1.437002e-01 -1.568668e-02 2.489162e-02 1.466814e-01 < Electronic dipole moment: 16 2.904516e-02 -6.469859e-02 -4.328432e-02 8.308466e-02 7.382544e-02 -1.644474e-01 -1.100178e-01 2.111802e-01 < Electronic dipole moment: 17 -6.531733e-02 -4.355862e-02 3.045048e-02 8.420771e-02 -1.660201e-01 -1.107150e-01 7.739742e-02 2.140347e-01 < Electronic dipole moment: 18 3.406559e-02 2.924354e-03 -1.590439e-02 3.770896e-02 8.658610e-02 7.432969e-03 -4.042494e-02 9.584664e-02 < Electronic dipole moment: 19 6.221330e-02 -1.453804e-02 5.589691e-03 6.413340e-02 1.581305e-01 -3.695201e-02 1.420758e-02 1.630109e-01 < Electronic dipole moment: 20 -6.703055e-03 -1.871089e-02 -2.991325e-03 2.009916e-02 -1.703747e-02 -4.755834e-02 -7.603191e-03 5.108698e-02 < Electronic dipole moment: 21 -1.152453e-03 -2.897231e-02 -2.896615e-03 2.913955e-02 -2.929243e-03 -7.364028e-02 -7.362462e-03 7.406536e-02 < Electronic dipole moment: 22 -7.130006e-02 -4.637022e-02 -5.098240e-04 8.505384e-02 -1.812267e-01 -1.178614e-01 -1.295844e-03 2.161853e-01 < Electronic dipole moment: 23 -2.483491e-02 -1.808006e-02 -1.378909e-02 3.367195e-02 -6.312405e-02 -4.595494e-02 -3.504838e-02 8.558558e-02 < Electronic dipole moment: 24 -6.124060e-03 -7.112921e-02 -3.289327e-02 7.860557e-02 -1.556581e-02 -1.807925e-01 -8.360637e-02 1.997955e-01 < Electronic dipole moment: 25 -7.612560e-02 -3.946063e-02 3.484056e-02 9.255330e-02 -1.934920e-01 -1.002989e-01 8.855589e-02 2.352471e-01 < Electronic dipole moment: 26 2.578339e-02 -4.753553e-02 -4.352191e-02 6.941590e-02 6.553486e-02 -1.208233e-01 -1.106217e-01 1.764376e-01 < Electronic dipole moment: 27 -8.879259e-03 -5.485470e-03 -1.294313e-03 1.051698e-02 -2.256883e-02 -1.394268e-02 -3.289817e-03 2.673150e-02 < Electronic dipole moment: 28 -4.907812e-02 -2.028774e-02 2.340929e-02 5.803662e-02 -1.247442e-01 -5.156631e-02 5.950049e-02 1.475144e-01 < Electronic dipole moment: 29 2.240355e-02 1.793643e-02 -1.197293e-02 3.109639e-02 5.694416e-02 4.558988e-02 -3.043215e-02 7.903917e-02 < Electronic dipole moment: 30 -4.370965e-02 -4.121391e-02 5.087340e-03 6.029097e-02 -1.110989e-01 -1.047553e-01 1.293073e-02 1.532444e-01 < Electronic dipole moment: 31 1.204938e-02 -1.556850e-02 7.100455e-03 2.092803e-02 3.062648e-02 -3.957119e-02 1.804756e-02 5.319375e-02 < Electronic dipole moment: 32 4.313804e-03 -1.610044e-02 -7.682971e-03 1.835378e-02 1.096460e-02 -4.092324e-02 -1.952817e-02 4.665065e-02 < Electronic dipole moment: 33 1.896424e-02 -4.465176e-03 6.637311e-03 2.058238e-02 4.820231e-02 -1.134935e-02 1.687036e-02 5.231520e-02 < Electronic dipole moment: 34 -1.978219e-03 -1.086241e-02 5.577893e-03 1.237005e-02 -5.028131e-03 -2.760949e-02 1.417759e-02 3.144154e-02 < Electronic dipole moment: 35 6.451294e-03 -1.729762e-03 2.525922e-04 6.683942e-03 1.639756e-02 -4.396618e-03 6.420255e-04 1.698889e-02 < Electronic dipole moment: 36 -1.223831e-02 -3.898508e-02 -8.997560e-03 4.183980e-02 -3.110669e-02 -9.909022e-02 -2.286952e-02 1.063462e-01 < Electronic dipole moment: 37 5.869131e-02 -7.186830e-02 -4.844076e-02 1.046720e-01 1.491785e-01 -1.826710e-01 -1.231242e-01 2.660498e-01 < Electronic dipole moment: 38 -4.218692e-02 -4.036528e-02 3.733197e-02 6.930200e-02 -1.072285e-01 -1.025983e-01 9.488841e-02 1.761482e-01 < Electronic dipole moment: 39 6.771028e-02 9.901593e-03 -1.192002e-02 6.946086e-02 1.721024e-01 2.516734e-02 -3.029767e-02 1.765519e-01 < Electronic dipole moment: 40 3.162469e-02 -2.921514e-02 5.446780e-04 4.305743e-02 8.038197e-02 -7.425749e-02 1.384434e-03 1.094411e-01 < Electronic dipole moment: 41 9.679336e-02 -8.882488e-03 1.108427e-02 9.783002e-02 2.460242e-01 -2.257704e-02 2.817340e-02 2.486592e-01 < Electronic dipole moment: 42 2.317597e-02 -1.183677e-02 3.223248e-03 2.622259e-02 5.890745e-02 -3.008608e-02 8.192681e-03 6.665118e-02 < Electronic dipole moment: 43 -5.833577e-02 -6.296522e-02 -1.937609e-02 8.799497e-02 -1.482748e-01 -1.600417e-01 -4.924913e-02 2.236609e-01 < Electronic dipole moment: 44 7.464986e-03 -9.880951e-02 -6.158050e-02 1.166671e-01 1.897410e-02 -2.511488e-01 -1.565220e-01 2.965382e-01 < Electronic dipole moment: 45 -9.665465e-02 -6.693844e-02 2.575816e-02 1.203593e-01 -2.456717e-01 -1.701406e-01 6.547072e-02 3.059229e-01 < Electronic dipole moment: 46 1.551283e-02 -1.572244e-02 -2.472026e-02 3.315017e-02 3.942969e-02 -3.996246e-02 -6.283263e-02 8.425935e-02 < Electronic dipole moment: 47 -2.831428e-02 -5.770495e-02 -1.282231e-02 6.554366e-02 -7.196772e-02 -1.466714e-01 -3.259106e-02 1.665954e-01 < Electronic dipole moment: 48 4.587997e-02 -3.459523e-02 -1.186532e-03 5.747355e-02 1.166153e-01 -8.793232e-02 -3.015864e-03 1.460832e-01 < Electronic dipole moment: 49 -2.996467e-02 -3.803378e-02 -8.593425e-03 4.917618e-02 -7.616260e-02 -9.667224e-02 -2.184231e-02 1.249934e-01 > Electronic dipole moment: 0 8.038453e-03 -2.240615e-02 -5.933289e-04 2.381185e-02 2.043171e-02 -5.695077e-02 -1.508092e-03 6.052371e-02 > Electronic dipole moment: 1 8.056561e-03 -1.030399e-02 1.803304e-02 2.227714e-02 2.047774e-02 -2.619014e-02 4.583542e-02 5.662285e-02 > Electronic dipole moment: 2 2.027290e-02 -2.473675e-02 3.490933e-03 3.217271e-02 5.152857e-02 -6.287455e-02 8.873069e-03 8.177490e-02 > Electronic dipole moment: 3 -4.063497e-02 -2.813109e-02 -6.556627e-03 4.985528e-02 -1.032838e-01 -7.150212e-02 -1.666529e-02 1.267195e-01 > Electronic dipole moment: 4 6.999113e-02 -4.885947e-02 -2.551515e-02 8.909000e-02 1.778997e-01 -1.241884e-01 -6.485305e-02 2.264442e-01 > Electronic dipole moment: 5 2.472306e-02 -4.711316e-02 -2.876500e-02 6.048392e-02 6.283977e-02 -1.197497e-01 -7.311335e-02 1.537348e-01 > Electronic dipole moment: 6 3.233595e-02 -1.401053e-02 9.942157e-04 3.525475e-02 8.218981e-02 -3.561123e-02 2.527045e-03 8.960865e-02 > Electronic dipole moment: 7 -3.723798e-02 -4.109225e-02 -1.256790e-02 5.686117e-02 -9.464951e-02 -1.044461e-01 -3.194442e-02 1.445267e-01 > Electronic dipole moment: 8 5.565633e-02 2.197612e-03 9.528936e-03 5.650891e-02 1.414643e-01 5.585773e-03 2.422014e-02 1.436313e-01 > Electronic dipole moment: 9 1.211471e-02 -2.146691e-02 2.038637e-02 3.198748e-02 3.079253e-02 -5.456346e-02 5.181701e-02 8.130408e-02 > Electronic dipole moment: 10 -3.427900e-03 -2.152919e-02 -1.852144e-03 2.187891e-02 -8.712853e-03 -5.472174e-02 -4.707681e-03 5.561066e-02 > Electronic dipole moment: 11 7.920788e-03 -2.566987e-03 1.696280e-02 1.889617e-02 2.013264e-02 -6.524633e-03 4.311516e-02 4.802927e-02 > Electronic dipole moment: 12 9.966832e-03 -9.310850e-03 2.154366e-02 2.549821e-02 2.533317e-02 -2.366582e-02 5.475853e-02 6.481001e-02 > Electronic dipole moment: 13 4.900648e-02 7.858765e-04 1.599046e-02 5.155528e-02 1.245621e-01 1.997499e-03 4.064370e-02 1.310405e-01 > Electronic dipole moment: 14 5.123415e-02 -8.325650e-03 5.224538e-03 5.216848e-02 1.302243e-01 -2.116170e-02 1.327945e-02 1.325991e-01 > Electronic dipole moment: 15 5.643487e-02 -6.171348e-03 9.773774e-03 5.760648e-02 1.434432e-01 -1.568601e-02 2.484246e-02 1.464211e-01 > Electronic dipole moment: 16 2.896743e-02 -6.463939e-02 -4.337499e-02 8.305873e-02 7.362787e-02 -1.642970e-01 -1.102482e-01 2.111143e-01 > Electronic dipole moment: 17 -6.521346e-02 -4.352763e-02 3.045613e-02 8.411318e-02 -1.657561e-01 -1.106362e-01 7.741179e-02 2.137944e-01 > Electronic dipole moment: 18 3.410150e-02 2.888512e-03 -1.595935e-02 3.776184e-02 8.667739e-02 7.341868e-03 -4.056463e-02 9.598105e-02 > Electronic dipole moment: 19 6.214973e-02 -1.454238e-02 5.575165e-03 6.407146e-02 1.579689e-01 -3.696304e-02 1.417066e-02 1.628534e-01 > Electronic dipole moment: 20 -6.707603e-03 -1.869759e-02 -3.022111e-03 2.009291e-02 -1.704903e-02 -4.752454e-02 -7.681442e-03 5.107108e-02 > Electronic dipole moment: 21 -1.135362e-03 -2.895478e-02 -2.935057e-03 2.912530e-02 -2.885804e-03 -7.359573e-02 -7.460172e-03 7.402914e-02 > Electronic dipole moment: 22 -7.114161e-02 -4.633589e-02 -5.448038e-04 8.490253e-02 -1.808240e-01 -1.177741e-01 -1.384754e-03 2.158008e-01 > Electronic dipole moment: 23 -2.472312e-02 -1.806932e-02 -1.383635e-02 3.360323e-02 -6.283991e-02 -4.592763e-02 -3.516849e-02 8.541091e-02 > Electronic dipole moment: 24 -6.124048e-03 -7.106481e-02 -3.297848e-02 7.858302e-02 -1.556578e-02 -1.806288e-01 -8.382295e-02 1.997382e-01 > Electronic dipole moment: 25 -7.599580e-02 -3.943294e-02 3.485190e-02 9.243903e-02 -1.931621e-01 -1.002286e-01 8.858472e-02 2.349566e-01 > Electronic dipole moment: 26 2.574848e-02 -4.749006e-02 -4.361204e-02 6.942838e-02 6.544613e-02 -1.207077e-01 -1.108508e-01 1.764694e-01 > Electronic dipole moment: 27 -8.767399e-03 -5.502347e-03 -1.343048e-03 1.043776e-02 -2.228451e-02 -1.398557e-02 -3.413687e-03 2.653015e-02 > Electronic dipole moment: 28 -4.898110e-02 -2.028014e-02 2.341753e-02 5.795527e-02 -1.244976e-01 -5.154699e-02 5.952145e-02 1.473076e-01 > Electronic dipole moment: 29 2.247677e-02 1.789845e-02 -1.202197e-02 3.114622e-02 5.713026e-02 4.549332e-02 -3.055680e-02 7.916582e-02 > Electronic dipole moment: 30 -4.362077e-02 -4.118414e-02 5.056160e-03 6.020357e-02 -1.108730e-01 -1.046797e-01 1.285148e-02 1.530222e-01 > Electronic dipole moment: 31 1.205857e-02 -1.556541e-02 7.088948e-03 2.092712e-02 3.064984e-02 -3.956333e-02 1.801831e-02 5.319144e-02 > Electronic dipole moment: 32 4.343028e-03 -1.609334e-02 -7.729619e-03 1.837402e-02 1.103888e-02 -4.090521e-02 -1.964673e-02 4.670211e-02 > Electronic dipole moment: 33 1.895304e-02 -4.470429e-03 6.623575e-03 2.056877e-02 4.817383e-02 -1.136270e-02 1.683545e-02 5.228060e-02 > Electronic dipole moment: 34 -1.960112e-03 -1.086633e-02 5.568566e-03 1.236641e-02 -4.982110e-03 -2.761945e-02 1.415389e-02 3.143228e-02 > Electronic dipole moment: 35 6.456071e-03 -1.716284e-03 2.197957e-04 6.683921e-03 1.640970e-02 -4.362360e-03 5.586650e-04 1.698884e-02 > Electronic dipole moment: 36 -1.217692e-02 -3.895117e-02 -9.046866e-03 4.180092e-02 -3.095066e-02 -9.900402e-02 -2.299484e-02 1.062474e-01 > Electronic dipole moment: 37 5.855763e-02 -7.179540e-02 -4.854835e-02 1.045969e-01 1.488387e-01 -1.824857e-01 -1.233976e-01 2.658589e-01 > Electronic dipole moment: 38 -4.214007e-02 -4.032756e-02 3.734217e-02 6.925702e-02 -1.071094e-01 -1.025024e-01 9.491434e-02 1.760338e-01 > Electronic dipole moment: 39 6.768456e-02 9.866918e-03 -1.197679e-02 6.944062e-02 1.720370e-01 2.507921e-02 -3.044198e-02 1.765005e-01 > Electronic dipole moment: 40 3.157426e-02 -2.919120e-02 5.016400e-04 4.300362e-02 8.025378e-02 -7.419665e-02 1.275042e-03 1.093043e-01 > Electronic dipole moment: 41 9.665608e-02 -8.883923e-03 1.107133e-02 9.769286e-02 2.456753e-01 -2.258068e-02 2.814052e-02 2.483105e-01 > Electronic dipole moment: 42 2.309366e-02 -1.181794e-02 3.195522e-03 2.613795e-02 5.869825e-02 -3.003822e-02 8.122209e-03 6.643605e-02 > Electronic dipole moment: 43 -5.816007e-02 -6.292718e-02 -1.945154e-02 8.786801e-02 -1.478282e-01 -1.599450e-01 -4.944090e-02 2.233382e-01 > Electronic dipole moment: 44 7.458919e-03 -9.872945e-02 -6.171686e-02 1.166709e-01 1.895869e-02 -2.509453e-01 -1.568686e-01 2.965480e-01 > Electronic dipole moment: 45 -9.647458e-02 -6.689379e-02 2.574191e-02 1.201864e-01 -2.452140e-01 -1.700271e-01 6.542943e-02 3.054834e-01 > Electronic dipole moment: 46 1.562119e-02 -1.575066e-02 -2.480557e-02 3.327794e-02 3.970512e-02 -4.003419e-02 -6.304947e-02 8.458409e-02 > Electronic dipole moment: 47 -2.821719e-02 -5.767285e-02 -1.289220e-02 6.548722e-02 -7.172096e-02 -1.465898e-01 -3.276872e-02 1.664519e-01 > Electronic dipole moment: 48 4.587180e-02 -3.459068e-02 -1.226665e-03 5.746514e-02 1.165945e-01 -8.792076e-02 -3.117872e-03 1.460618e-01 > Electronic dipole moment: 49 -2.991691e-02 -3.800787e-02 -8.647761e-03 4.913658e-02 -7.604121e-02 -9.660639e-02 -2.198042e-02 1.248928e-01 < Transition dipole moment: 0 -> 1 -1.337157e-01 -2.100726e-01 -7.242105e-02 2.593360e-01 -3.398714e-01 -5.339513e-01 -1.840760e-01 6.591666e-01 < Transition dipole moment: 0 -> 2 -3.073792e-02 -4.928706e-02 -1.306564e+00 1.307855e+00 -7.812803e-02 -1.252752e-01 -3.320956e+00 3.324237e+00 < Transition dipole moment: 0 -> 3 1.624670e-01 1.296163e+00 -6.161899e-02 1.307758e+00 4.129500e-01 3.294518e+00 -1.566199e-01 3.323989e+00 < Transition dipole moment: 0 -> 4 -4.555011e-03 -4.979235e-02 -8.573914e-02 9.925335e-02 -1.157768e-02 -1.265596e-01 -2.179272e-01 2.522769e-01 < Transition dipole moment: 0 -> 5 -1.590171e-02 1.018169e-02 1.051096e-02 2.161045e-02 -4.041813e-02 2.587929e-02 2.671620e-02 5.492830e-02 < Transition dipole moment: 0 -> 6 1.812061e-02 5.291638e-03 7.166195e-03 2.019189e-02 4.605801e-02 1.345000e-02 1.821465e-02 5.132267e-02 < Transition dipole moment: 0 -> 7 1.637783e+00 -2.183094e-01 -4.614676e-02 1.652914e+00 4.162831e+00 -5.548873e-01 -1.172934e-01 4.201288e+00 < Transition dipole moment: 0 -> 8 1.833032e-02 -2.548888e-02 5.831538e-01 5.839984e-01 4.659104e-02 -6.478629e-02 1.482230e+00 1.484376e+00 < Transition dipole moment: 0 -> 9 2.930505e-02 1.108092e-01 6.341001e-01 6.443760e-01 7.448602e-02 2.816490e-01 1.611722e+00 1.637841e+00 < Transition dipole moment: 0 -> 10 -9.863360e-02 -7.836847e-01 5.965116e-02 7.921165e-01 -2.507016e-01 -1.991928e+00 1.516182e-01 2.013360e+00 < Transition dipole moment: 0 -> 11 2.079879e-02 3.472091e-01 -4.733740e-02 3.510379e-01 5.286526e-02 8.825178e-01 -1.203197e-01 8.922495e-01 < Transition dipole moment: 0 -> 12 9.132876e-03 4.693789e-02 3.982324e-01 4.010930e-01 2.321346e-02 1.193042e-01 1.012206e+00 1.019477e+00 < Transition dipole moment: 0 -> 13 7.467344e-04 7.852535e-03 -6.056599e-02 6.107748e-02 1.898010e-03 1.995916e-02 -1.539434e-01 1.552435e-01 < Transition dipole moment: 0 -> 14 -5.877237e-03 2.031916e-02 -8.193210e-03 2.268345e-02 -1.493845e-02 5.164617e-02 -2.082507e-02 5.765560e-02 < Transition dipole moment: 0 -> 15 -2.891570e-03 -1.988020e-04 9.727478e-03 1.015010e-02 -7.349640e-03 -5.053044e-04 2.472479e-02 2.579899e-02 < Transition dipole moment: 0 -> 16 7.797441e-03 -5.588553e-02 -9.824431e-02 1.132958e-01 1.981912e-02 -1.420469e-01 -2.497122e-01 2.879693e-01 < Transition dipole moment: 0 -> 17 1.566631e-02 -2.714136e-02 -6.098324e-01 6.106370e-01 3.981981e-02 -6.898646e-02 -1.550040e+00 1.552085e+00 < Transition dipole moment: 0 -> 18 3.687210e-02 -6.816157e-01 5.053721e-02 6.844805e-01 9.371956e-02 -1.732495e+00 1.284528e-01 1.739776e+00 < Transition dipole moment: 0 -> 19 -9.233652e-03 -4.023312e-02 -3.701096e-02 5.544164e-02 -2.346961e-02 -1.022624e-01 -9.407250e-02 1.409186e-01 < Transition dipole moment: 0 -> 20 -1.355375e-01 -1.748843e-02 -2.227211e-02 1.384641e-01 -3.445020e-01 -4.445117e-02 -5.661008e-02 3.519407e-01 < Transition dipole moment: 0 -> 21 3.680926e-01 9.568858e-02 1.497443e-02 3.806215e-01 9.355983e-01 2.432161e-01 3.806122e-02 9.674435e-01 < Transition dipole moment: 0 -> 22 -1.032950e-02 -6.827915e-03 -8.255036e-03 1.488169e-02 -2.625497e-02 -1.735483e-02 -2.098221e-02 3.782548e-02 < Transition dipole moment: 0 -> 23 -1.292907e-02 3.128356e-03 -2.502502e-03 1.353551e-02 -3.286243e-02 7.951489e-03 -6.360726e-03 3.440384e-02 < Transition dipole moment: 0 -> 24 -4.812063e-03 3.788869e-02 7.291599e-01 7.301594e-01 -1.223105e-02 9.630346e-02 1.853340e+00 1.855881e+00 < Transition dipole moment: 0 -> 25 -1.437146e-03 2.742435e-02 -7.450600e-02 7.940595e-02 -3.652862e-03 6.970576e-02 -1.893754e-01 2.018298e-01 < Transition dipole moment: 0 -> 26 -1.579666e-04 6.799688e-01 -9.086958e-03 6.800296e-01 -4.015111e-04 1.728309e+00 -2.309675e-02 1.728463e+00 < Transition dipole moment: 0 -> 27 -9.397279e-04 5.803254e-02 2.440405e-03 5.809143e-02 -2.388551e-03 1.475040e-01 6.202891e-03 1.476537e-01 < Transition dipole moment: 0 -> 28 -1.207049e-03 -2.445084e-02 3.032669e-02 3.897446e-02 -3.068012e-03 -6.214786e-02 7.708276e-02 9.906322e-02 < Transition dipole moment: 0 -> 29 3.589026e-03 -4.525806e-02 7.205495e-03 4.596838e-02 9.122397e-03 -1.150345e-01 1.831455e-02 1.168400e-01 < Transition dipole moment: 0 -> 30 1.443889e-03 -1.860035e-02 -3.000231e-02 3.532982e-02 3.670000e-03 -4.727739e-02 -7.625827e-02 8.979947e-02 < Transition dipole moment: 0 -> 31 5.080623e-02 -3.931659e-02 1.228595e-02 6.540652e-02 1.291366e-01 -9.993283e-02 3.122778e-02 1.662468e-01 < Transition dipole moment: 0 -> 32 2.581270e-02 -2.140012e-02 1.883885e-02 3.845988e-02 6.560934e-02 -5.439369e-02 4.788358e-02 9.775529e-02 < Transition dipole moment: 0 -> 33 -1.642929e-03 -3.442166e-02 8.591455e-02 9.256814e-02 -4.175910e-03 -8.749116e-02 2.183730e-01 2.352848e-01 < Transition dipole moment: 0 -> 34 4.454685e-03 1.483291e-01 -3.867604e-01 4.142523e-01 1.132268e-02 3.770151e-01 -9.830470e-01 1.052925e+00 < Transition dipole moment: 0 -> 35 -9.448477e-03 -4.004980e-01 -1.372229e-01 4.234596e-01 -2.401564e-02 -1.017965e+00 -3.487858e-01 1.076327e+00 < Transition dipole moment: 0 -> 36 -3.922836e-02 -8.607791e-04 -1.266933e-03 3.925825e-02 -9.970856e-02 -2.187883e-03 -3.220222e-03 9.978453e-02 < Transition dipole moment: 0 -> 37 1.133583e+00 -1.797229e-02 -3.854818e-04 1.133726e+00 2.881282e+00 -4.568102e-02 -9.797973e-04 2.881644e+00 < Transition dipole moment: 0 -> 38 -9.000856e-02 3.504512e-03 1.003703e-02 9.063423e-02 -2.287790e-01 8.907584e-03 2.551159e-02 2.303693e-01 < Transition dipole moment: 0 -> 39 -6.759603e-02 4.330825e-03 1.931461e-03 6.776215e-02 -1.718120e-01 1.100786e-02 4.909286e-03 1.722342e-01 < Transition dipole moment: 0 -> 40 -5.093711e-03 4.560140e-03 1.934585e-03 7.105166e-03 -1.294692e-02 1.159072e-02 4.917226e-03 1.805954e-02 < Transition dipole moment: 0 -> 41 1.999250e-02 -1.515325e-03 -7.302931e-02 7.573161e-02 5.081587e-02 -3.851572e-03 -1.856220e-01 1.924906e-01 < Transition dipole moment: 0 -> 42 6.253676e-02 -8.615177e-02 2.708126e-03 1.064909e-01 1.589526e-01 -2.189760e-01 6.883370e-03 2.706729e-01 < Transition dipole moment: 0 -> 43 1.151328e+00 -1.244592e-02 3.549535e-03 1.151401e+00 2.926385e+00 -3.163437e-02 9.022019e-03 2.926570e+00 < Transition dipole moment: 0 -> 44 1.803903e-02 3.355076e-04 -1.135090e-02 2.131577e-02 4.585064e-02 8.527754e-04 -2.885112e-02 5.417929e-02 < Transition dipole moment: 0 -> 45 -7.103707e-02 -3.194944e-02 -3.060477e-01 3.158041e-01 -1.805583e-01 -8.120738e-02 -7.778957e-01 8.026940e-01 < Transition dipole moment: 0 -> 46 -2.886568e-01 -2.793729e-01 3.254074e-02 4.030271e-01 -7.336925e-01 -7.100953e-01 8.271034e-02 1.024393e+00 < Transition dipole moment: 0 -> 47 -8.009710e-01 9.623649e-02 1.159352e-02 8.068149e-01 -2.035866e+00 2.446088e-01 2.946780e-02 2.050719e+00 < Transition dipole moment: 0 -> 48 -5.720680e-04 -6.386242e-03 -1.087836e-02 1.262735e-02 -1.454052e-03 -1.623221e-02 -2.765003e-02 3.209553e-02 < Transition dipole moment: 0 -> 49 -2.751230e-03 5.705260e-03 -4.732294e-03 7.906571e-03 -6.992930e-03 1.450133e-02 -1.202829e-02 2.009650e-02 > Transition dipole moment: 0 -> 1 -1.335396e-01 -2.100205e-01 -7.154742e-02 2.589604e-01 -3.394238e-01 -5.338190e-01 -1.818554e-01 6.582117e-01 > Transition dipole moment: 0 -> 2 -3.078590e-02 -4.917594e-02 -1.306608e+00 1.307895e+00 -7.824997e-02 -1.249928e-01 -3.321066e+00 3.324339e+00 > Transition dipole moment: 0 -> 3 1.625436e-01 1.296153e+00 -6.136159e-02 1.307746e+00 4.131448e-01 3.294493e+00 -1.559656e-01 3.323958e+00 > Transition dipole moment: 0 -> 4 -4.547101e-03 -4.985683e-02 -8.561350e-02 9.917686e-02 -1.155758e-02 -1.267234e-01 -2.176078e-01 2.520825e-01 > Transition dipole moment: 0 -> 5 -1.589813e-02 1.008544e-02 1.053746e-02 2.157556e-02 -4.040903e-02 2.563463e-02 2.678355e-02 5.483961e-02 > Transition dipole moment: 0 -> 6 1.808290e-02 5.276580e-03 7.170142e-03 2.015551e-02 4.596215e-02 1.341173e-02 1.822469e-02 5.123020e-02 > Transition dipole moment: 0 -> 7 1.637787e+00 -2.183295e-01 -4.611157e-02 1.652919e+00 4.162840e+00 -5.549384e-01 -1.172040e-01 4.201301e+00 > Transition dipole moment: 0 -> 8 1.830669e-02 -2.550262e-02 5.835676e-01 5.844114e-01 4.653097e-02 -6.482120e-02 1.483281e+00 1.485426e+00 > Transition dipole moment: 0 -> 9 2.924274e-02 1.106894e-01 6.337709e-01 6.440286e-01 7.432764e-02 2.813444e-01 1.610885e+00 1.636958e+00 > Transition dipole moment: 0 -> 10 -9.861666e-02 -7.837439e-01 5.948304e-02 7.921604e-01 -2.506586e-01 -1.992079e+00 1.511908e-01 2.013471e+00 > Transition dipole moment: 0 -> 11 2.079165e-02 3.471783e-01 -4.730353e-02 3.510024e-01 5.284711e-02 8.824393e-01 -1.202336e-01 8.921592e-01 > Transition dipole moment: 0 -> 12 9.133223e-03 4.690432e-02 3.982555e-01 4.011121e-01 2.321434e-02 1.192189e-01 1.012265e+00 1.019525e+00 > Transition dipole moment: 0 -> 13 7.519867e-04 7.875485e-03 -6.052702e-02 6.104186e-02 1.911360e-03 2.001749e-02 -1.538444e-01 1.551530e-01 > Transition dipole moment: 0 -> 14 -5.874448e-03 2.029051e-02 -8.197896e-03 2.265876e-02 -1.493136e-02 5.157335e-02 -2.083698e-02 5.759284e-02 > Transition dipole moment: 0 -> 15 -2.901636e-03 -2.093904e-04 9.691310e-03 1.011854e-02 -7.375226e-03 -5.322173e-04 2.463286e-02 2.571877e-02 > Transition dipole moment: 0 -> 16 7.781761e-03 -5.581309e-02 -9.834505e-02 1.133464e-01 1.977927e-02 -1.418627e-01 -2.499682e-01 2.880979e-01 > Transition dipole moment: 0 -> 17 1.565792e-02 -2.703070e-02 -6.098018e-01 6.106014e-01 3.979847e-02 -6.870520e-02 -1.549962e+00 1.551994e+00 > Transition dipole moment: 0 -> 18 3.688982e-02 -6.816021e-01 5.042781e-02 6.844598e-01 9.376460e-02 -1.732460e+00 1.281747e-01 1.739724e+00 > Transition dipole moment: 0 -> 19 -9.266741e-03 -4.033285e-02 -3.697390e-02 5.549486e-02 -2.355371e-02 -1.025159e-01 -9.397829e-02 1.410539e-01 > Transition dipole moment: 0 -> 20 -1.356076e-01 -1.749697e-02 -2.229009e-02 1.385366e-01 -3.446801e-01 -4.447286e-02 -5.665576e-02 3.521251e-01 > Transition dipole moment: 0 -> 21 3.680845e-01 9.570091e-02 1.495396e-02 3.806159e-01 9.355777e-01 2.432475e-01 3.800917e-02 9.674294e-01 > Transition dipole moment: 0 -> 22 -1.034543e-02 -6.840083e-03 -8.238669e-03 1.488927e-02 -2.629548e-02 -1.738576e-02 -2.094061e-02 3.784476e-02 > Transition dipole moment: 0 -> 23 -1.292470e-02 3.129402e-03 -2.510091e-03 1.353298e-02 -3.285131e-02 7.954148e-03 -6.380017e-03 3.439740e-02 > Transition dipole moment: 0 -> 24 -4.812926e-03 3.773500e-02 7.291361e-01 7.301278e-01 -1.223324e-02 9.591282e-02 1.853280e+00 1.855800e+00 > Transition dipole moment: 0 -> 25 -1.430288e-03 2.741522e-02 -7.463278e-02 7.952165e-02 -3.635431e-03 6.968256e-02 -1.896977e-01 2.021239e-01 > Transition dipole moment: 0 -> 26 -1.592324e-04 6.799762e-01 -8.933711e-03 6.800349e-01 -4.047284e-04 1.728327e+00 -2.270723e-02 1.728477e+00 > Transition dipole moment: 0 -> 27 -9.416215e-04 5.806682e-02 2.470443e-03 5.812698e-02 -2.393364e-03 1.475912e-01 6.279240e-03 1.477441e-01 > Transition dipole moment: 0 -> 28 -1.205821e-03 -2.449107e-02 3.030152e-02 3.898010e-02 -3.064893e-03 -6.225011e-02 7.701879e-02 9.907756e-02 > Transition dipole moment: 0 -> 29 3.588122e-03 -4.518853e-02 7.228649e-03 4.590350e-02 9.120099e-03 -1.148578e-01 1.837340e-02 1.166751e-01 > Transition dipole moment: 0 -> 30 1.444894e-03 -1.862920e-02 -2.996443e-02 3.531292e-02 3.672556e-03 -4.735073e-02 -7.616201e-02 8.975651e-02 > Transition dipole moment: 0 -> 31 5.082839e-02 -3.933922e-02 1.230542e-02 6.544099e-02 1.291929e-01 -9.999033e-02 3.127727e-02 1.663344e-01 > Transition dipole moment: 0 -> 32 2.580023e-02 -2.138925e-02 1.886897e-02 3.846024e-02 6.557765e-02 -5.436607e-02 4.796014e-02 9.775619e-02 > Transition dipole moment: 0 -> 33 -1.644584e-03 -3.440386e-02 8.590099e-02 9.254896e-02 -4.180117e-03 -8.744591e-02 2.183386e-01 2.352360e-01 > Transition dipole moment: 0 -> 34 4.434862e-03 1.473147e-01 -3.871005e-01 4.142078e-01 1.127230e-02 3.744366e-01 -9.839116e-01 1.052811e+00 > Transition dipole moment: 0 -> 35 -9.462990e-03 -4.008573e-01 -1.362581e-01 4.234884e-01 -2.405253e-02 -1.018878e+00 -3.463337e-01 1.076400e+00 > Transition dipole moment: 0 -> 36 -3.913915e-02 -8.584936e-04 -1.270263e-03 3.916917e-02 -9.948182e-02 -2.182074e-03 -3.228686e-03 9.955812e-02 > Transition dipole moment: 0 -> 37 1.133589e+00 -1.797218e-02 -3.845011e-04 1.133732e+00 2.881296e+00 -4.568073e-02 -9.773046e-04 2.881659e+00 > Transition dipole moment: 0 -> 38 -9.004089e-02 3.508430e-03 1.002210e-02 9.066484e-02 -2.288612e-01 8.917540e-03 2.547365e-02 2.304471e-01 > Transition dipole moment: 0 -> 39 -6.748917e-02 4.318044e-03 1.939849e-03 6.765498e-02 -1.715404e-01 1.097537e-02 4.930606e-03 1.719618e-01 > Transition dipole moment: 0 -> 40 -5.069957e-03 4.559589e-03 1.942291e-03 7.089909e-03 -1.288655e-02 1.158932e-02 4.936813e-03 1.802076e-02 > Transition dipole moment: 0 -> 41 1.996459e-02 -1.501205e-03 -7.302198e-02 7.571689e-02 5.074495e-02 -3.815683e-03 -1.856034e-01 1.924532e-01 > Transition dipole moment: 0 -> 42 6.254437e-02 -8.614497e-02 2.693978e-03 1.064895e-01 1.589720e-01 -2.189587e-01 6.847412e-03 2.706694e-01 > Transition dipole moment: 0 -> 43 1.151309e+00 -1.244757e-02 3.552075e-03 1.151382e+00 2.926337e+00 -3.163857e-02 9.028475e-03 2.926522e+00 > Transition dipole moment: 0 -> 44 1.800058e-02 3.480334e-04 -1.135780e-02 2.128712e-02 4.575292e-02 8.846128e-04 -2.886865e-02 5.410648e-02 > Transition dipole moment: 0 -> 45 -7.095446e-02 -3.188356e-02 -3.060497e-01 3.157808e-01 -1.803483e-01 -8.103995e-02 -7.779010e-01 8.026350e-01 > Transition dipole moment: 0 -> 46 -2.887921e-01 -2.793642e-01 3.246860e-02 4.031122e-01 -7.340364e-01 -7.100731e-01 8.252696e-02 1.024609e+00 > Transition dipole moment: 0 -> 47 -8.009578e-01 9.627245e-02 1.158573e-02 8.068061e-01 -2.035832e+00 2.447002e-01 2.944800e-02 2.050697e+00 > Transition dipole moment: 0 -> 48 -5.792226e-04 -6.395165e-03 -1.086932e-02 1.262441e-02 -1.472237e-03 -1.625489e-02 -2.762706e-02 3.208806e-02 > Transition dipole moment: 0 -> 49 -2.732399e-03 5.704293e-03 -4.738846e-03 7.903267e-03 -6.945066e-03 1.449887e-02 -1.204495e-02 2.008810e-02 < Core kinetic: 1.356307e-06 3.690729e-05 < Core repulsion: 2.185253e+01 5.946423e+02 > Core kinetic: 2.364811e-06 6.435029e-05 > Core repulsion: 2.185257e+01 5.946433e+02 < (inc. core rep.): -1.202047e+01 -3.270963e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.381869e-07 -3.760288e-06 > (inc. core rep.): -1.202047e+01 -3.270962e+02 > Total: -1.202047e+01 -3.270962e+02 > Error: 4.770230e-02 1.298056e+00 < Atom coordinates: 0 C 4.190874e-06 3.779228e-02 -2.719604e-07 2.217715e-06 1.999882e-02 -1.439153e-07 < Atom coordinates: 1 C 2.822868e+00 -2.834451e-02 3.779516e-03 1.493798e+00 -1.499927e-02 2.000034e-03 < Atom coordinates: 2 H -6.614174e-01 1.967409e+00 1.889012e-03 -3.500070e-01 1.041108e+00 9.996222e-04 < Atom coordinates: 3 H -6.956151e-01 -9.835981e-01 -1.738542e+00 -3.681036e-01 -5.204977e-01 -9.199968e-01 < Atom coordinates: 4 H -6.992069e-01 -9.841676e-01 1.703774e+00 -3.700043e-01 -5.207990e-01 9.015983e-01 < Atom coordinates: 5 H 3.499594e+00 9.826569e-01 -1.702077e+00 1.851905e+00 5.199997e-01 -9.007004e-01 < Atom coordinates: 6 H 3.458211e+00 9.902160e-01 1.719652e+00 1.830006e+00 5.239997e-01 9.100005e-01 < Atom coordinates: 7 H 3.514901e+00 -1.965514e+00 4.055315e-08 1.860006e+00 -1.040105e+00 2.145980e-08 > Atom coordinates: 0 C -1.779169e-05 3.779831e-02 -6.754434e-06 -9.414955e-06 2.000200e-02 -3.574292e-06 > Atom coordinates: 1 C 2.822884e+00 -2.835220e-02 3.787125e-03 1.493806e+00 -1.500334e-02 2.004060e-03 > Atom coordinates: 2 H -6.613924e-01 1.967400e+00 1.895997e-03 -3.499938e-01 1.041103e+00 1.003318e-03 > Atom coordinates: 3 H -6.956031e-01 -9.835928e-01 -1.738521e+00 -3.680973e-01 -5.204949e-01 -9.199854e-01 > Atom coordinates: 4 H -6.991612e-01 -9.841540e-01 1.703750e+00 -3.699801e-01 -5.207918e-01 9.015857e-01 > Atom coordinates: 5 H 3.499622e+00 9.826645e-01 -1.702085e+00 1.851920e+00 5.200037e-01 -9.007048e-01 > Atom coordinates: 6 H 3.458193e+00 9.902128e-01 1.719642e+00 1.829997e+00 5.239980e-01 9.099954e-01 > Atom coordinates: 7 H 3.514887e+00 -1.965508e+00 2.263790e-07 1.859998e+00 -1.040102e+00 1.197946e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965583e-04 7.459748e-01 2.121214e-03 5.273559e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965581e-04 7.459748e-01 2.121215e-03 5.273558e-04 < Atom momenta: 0 C 1.065190e-03 -5.691132e-04 -6.914075e-05 8.875555e-02 -4.742061e-02 -5.761063e-03 < Atom momenta: 1 C -1.153311e-03 3.515904e-04 1.631138e-05 -9.609816e-02 2.929581e-02 1.359124e-03 < Atom momenta: 2 H -2.814232e-04 3.214702e-04 -1.521322e-05 -2.344922e-02 2.678608e-02 -1.267622e-03 < Atom momenta: 3 H -1.470006e-04 9.399059e-05 1.305977e-04 -1.224863e-02 7.831642e-03 1.088189e-02 < Atom momenta: 4 H -1.746902e-04 3.852569e-05 -6.793894e-05 -1.455583e-02 3.210102e-03 -5.660923e-03 < Atom momenta: 5 H 2.122381e-04 -1.406628e-05 -1.740512e-05 1.768446e-02 -1.172054e-03 -1.450259e-03 < Atom momenta: 6 H 2.552340e-04 -1.150869e-05 2.192803e-05 2.126704e-02 -9.589462e-04 1.827124e-03 < Atom momenta: 7 H 2.237635e-04 -2.108887e-04 8.608928e-07 1.864480e-02 -1.757202e-02 7.173277e-05 > Atom momenta: 0 C -1.728440e-03 1.963013e-04 -8.931753e-04 -1.440200e-01 1.635655e-02 -7.442266e-02 > Atom momenta: 1 C 8.029633e-04 -6.256789e-04 9.832943e-04 6.690586e-02 -5.213387e-02 8.193171e-02 > Atom momenta: 2 H -1.582384e-05 2.223244e-04 5.931681e-05 -1.318501e-03 1.852489e-02 4.942495e-03 > Atom momenta: 3 H -1.919880e-05 1.497043e-04 3.585177e-04 -1.599714e-03 1.247391e-02 2.987301e-02 > Atom momenta: 4 H 3.125780e-04 1.835092e-04 -3.224138e-04 2.604515e-02 1.529066e-02 -2.686471e-02 > Atom momenta: 5 H 5.169916e-04 6.694137e-05 -1.061162e-04 4.307765e-02 5.577802e-03 -8.841997e-03 > Atom momenta: 6 H 5.952169e-05 -4.545464e-05 -8.221140e-05 4.959567e-03 -3.787448e-03 -6.850157e-03 > Atom momenta: 7 H 7.140772e-05 -1.476471e-04 2.787983e-06 5.949954e-03 -1.230250e-02 2.323050e-04 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 < Energy of MO: 1 occ -8.489827e-01 -2.310218e+01 < Energy of MO: 2 occ -5.677470e-01 -1.544931e+01 < Energy of MO: 3 occ -5.624188e-01 -1.530432e+01 < Energy of MO: 4 occ -4.997285e-01 -1.359841e+01 < Energy of MO: 5 occ -4.380984e-01 -1.192136e+01 < Energy of MO: 6 occ -4.317480e-01 -1.174856e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 < Energy of MO: 8 unocc 1.509291e-01 4.107022e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 < Energy of MO: 10 unocc 1.659129e-01 4.514756e+00 < Energy of MO: 11 unocc 1.793012e-01 4.879073e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 < Energy of MO: 13 unocc 1.963564e-01 5.343173e+00 > Energy of MO: 0 occ -1.296597e+00 -3.528248e+01 > Energy of MO: 1 occ -8.489921e-01 -2.310244e+01 > Energy of MO: 2 occ -5.677519e-01 -1.544944e+01 > Energy of MO: 3 occ -5.624194e-01 -1.530433e+01 > Energy of MO: 4 occ -4.997176e-01 -1.359812e+01 > Energy of MO: 5 occ -4.381084e-01 -1.192163e+01 > Energy of MO: 6 occ -4.317553e-01 -1.174875e+01 > Energy of MO: 7 unocc 1.407283e-01 3.829444e+00 > Energy of MO: 8 unocc 1.509299e-01 4.107045e+00 > Energy of MO: 9 unocc 1.615515e-01 4.396075e+00 > Energy of MO: 10 unocc 1.659187e-01 4.514913e+00 > Energy of MO: 11 unocc 1.792963e-01 4.878940e+00 > Energy of MO: 12 unocc 1.903708e-01 5.180295e+00 > Energy of MO: 13 unocc 1.963601e-01 5.343272e+00 < Electronic energy(SCF): -1.229907e+01 -3.346774e+02 > Electronic energy(SCF): -1.229907e+01 -3.346775e+02 < Core repulsion energy: 2.185245e+01 5.946402e+02 > Core repulsion energy: 2.185252e+01 5.946422e+02 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): -1.950549e-02 -3.367637e-02 -1.477139e-02 4.162639e-02 -4.957801e-02 -8.559682e-02 -3.754514e-02 1.058037e-01 < Electronic Dipole moment(SCF): 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 8.066075e-03 -2.239431e-02 -6.157581e-04 2.381062e-02 2.050192e-02 -5.692066e-02 -1.565101e-03 6.052057e-02 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.757156e-02 -1.128207e-02 -1.415563e-02 3.298269e-02 -7.007993e-02 -2.867616e-02 -3.598004e-02 8.383366e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685629e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258056e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820119e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849340e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698905e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685675e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258325e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741437e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820057e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838075e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849356e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338551e-02 < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681948e-01 (6 -> 8) < Excitation energies: 5 2.945416e-01 8.014950e+00 8.256471e-01 (5 -> 8) < Excitation energies: 6 3.063565e-01 8.336451e+00 5.971271e-01 (5 -> 13) < Excitation energies: 7 3.213057e-01 8.743244e+00 9.390023e-01 (4 -> 7) < Excitation energies: 8 3.312448e-01 9.013702e+00 7.350255e-01 (6 -> 10) < Excitation energies: 9 3.371254e-01 9.173722e+00 7.242567e-01 (6 -> 11) < Excitation energies: 10 3.403770e-01 9.262204e+00 8.912991e-01 (5 -> 11) < Excitation energies: 11 3.507089e-01 9.543352e+00 6.573225e-01 (5 -> 10) < Excitation energies: 12 3.544670e-01 9.645615e+00 -6.197169e-01 (5 -> 9) < Excitation energies: 13 3.573174e-01 9.723180e+00 7.045491e-01 (5 -> 12) < Excitation energies: 14 3.660165e-01 9.959895e+00 6.200602e-01 (6 -> 12) < Excitation energies: 15 3.672441e-01 9.993300e+00 6.639043e-01 (6 -> 13) < Excitation energies: 16 3.991745e-01 1.086218e+01 9.032159e-01 (4 -> 8) < Excitation energies: 17 4.017447e-01 1.093212e+01 9.525156e-01 (4 -> 9) < Excitation energies: 18 4.075177e-01 1.108921e+01 9.358561e-01 (4 -> 10) < Excitation energies: 19 4.146052e-01 1.128207e+01 9.606296e-01 (4 -> 12) < Excitation energies: 20 4.178552e-01 1.137051e+01 8.654031e-01 (4 -> 13) < Excitation energies: 21 4.189959e-01 1.140155e+01 8.256693e-01 (4 -> 11) < Excitation energies: 22 4.282025e-01 1.165208e+01 8.721472e-01 (3 -> 7) < Excitation energies: 23 4.341280e-01 1.181332e+01 8.509336e-01 (2 -> 7) < Excitation energies: 24 4.744132e-01 1.290954e+01 8.918934e-01 (3 -> 8) < Excitation energies: 25 4.770075e-01 1.298014e+01 8.698569e-01 (3 -> 9) < Excitation energies: 26 4.806726e-01 1.307987e+01 8.767526e-01 (2 -> 8) < Excitation energies: 27 4.827428e-01 1.313620e+01 8.722425e-01 (3 -> 10) < Excitation energies: 28 4.852602e-01 1.320471e+01 8.754107e-01 (2 -> 9) < Excitation energies: 29 4.895332e-01 1.332098e+01 8.844653e-01 (2 -> 10) < Excitation energies: 30 4.944585e-01 1.345501e+01 -8.751217e-01 (3 -> 11) < Excitation energies: 31 4.970300e-01 1.352498e+01 7.246946e-01 (3 -> 12) < Excitation energies: 32 4.978495e-01 1.354728e+01 8.230401e-01 (2 -> 11) < Excitation energies: 33 5.073125e-01 1.380479e+01 -7.407293e-01 (2 -> 12) < Excitation energies: 34 5.152397e-01 1.402050e+01 7.102224e-01 (3 -> 13) < Excitation energies: 35 5.155246e-01 1.402825e+01 -7.852006e-01 (2 -> 13) < Excitation energies: 36 7.254023e-01 1.973936e+01 9.894185e-01 (1 -> 7) < Excitation energies: 37 7.454603e-01 2.028517e+01 9.789479e-01 (1 -> 8) < Excitation energies: 38 7.498451e-01 2.040449e+01 9.842724e-01 (1 -> 9) < Excitation energies: 39 7.531028e-01 2.049313e+01 9.709114e-01 (1 -> 10) < Excitation energies: 40 7.742337e-01 2.106814e+01 9.737296e-01 (1 -> 11) < Excitation energies: 41 7.770376e-01 2.114444e+01 9.848220e-01 (1 -> 12) < Excitation energies: 42 7.811180e-01 2.125547e+01 9.831526e-01 (1 -> 13) < Excitation energies: 43 1.131946e+00 3.080208e+01 9.018982e-01 (0 -> 7) < Excitation energies: 44 1.188850e+00 3.235051e+01 9.883730e-01 (0 -> 8) < Excitation energies: 45 1.193231e+00 3.246973e+01 9.914941e-01 (0 -> 9) < Excitation energies: 46 1.196976e+00 3.257162e+01 9.813553e-01 (0 -> 10) < Excitation energies: 47 1.206726e+00 3.283694e+01 9.124964e-01 (0 -> 11) < Excitation energies: 48 1.218154e+00 3.314792e+01 9.936664e-01 (0 -> 12) < Excitation energies: 49 1.223475e+00 3.329272e+01 9.936156e-01 (0 -> 13) > Excitation energies: 1 2.786012e-01 7.581186e+00 -6.391421e-01 (6 -> 9) > Excitation energies: 2 2.791947e-01 7.597335e+00 9.100189e-01 (6 -> 7) > Excitation energies: 3 2.837549e-01 7.721427e+00 9.016641e-01 (5 -> 7) > Excitation energies: 4 2.901123e-01 7.894419e+00 8.681813e-01 (6 -> 8) > Excitation energies: 5 2.945473e-01 8.015104e+00 8.256101e-01 (5 -> 8) > Excitation energies: 6 3.063587e-01 8.336510e+00 5.971170e-01 (5 -> 13) > Excitation energies: 7 3.212973e-01 8.743014e+00 9.390322e-01 (4 -> 7) > Excitation energies: 8 3.312503e-01 9.013850e+00 7.349437e-01 (6 -> 10) > Excitation energies: 9 3.371325e-01 9.173915e+00 7.237882e-01 (6 -> 11) > Excitation energies: 10 3.403784e-01 9.262241e+00 8.912292e-01 (5 -> 11) > Excitation energies: 11 3.507218e-01 9.543701e+00 6.575387e-01 (5 -> 10) > Excitation energies: 12 3.544803e-01 9.645978e+00 -6.199229e-01 (5 -> 9) > Excitation energies: 13 3.573264e-01 9.723425e+00 7.045627e-01 (5 -> 12) > Excitation energies: 14 3.660249e-01 9.960123e+00 6.201625e-01 (6 -> 12) > Excitation energies: 15 3.672526e-01 9.993532e+00 6.640126e-01 (6 -> 13) > Excitation energies: 16 3.991679e-01 1.086200e+01 9.031978e-01 (4 -> 8) > Excitation energies: 17 4.017396e-01 1.093198e+01 9.525019e-01 (4 -> 9) > Excitation energies: 18 4.075138e-01 1.108910e+01 9.357993e-01 (4 -> 10) > Excitation energies: 19 4.145964e-01 1.128183e+01 9.606400e-01 (4 -> 12) > Excitation energies: 20 4.178488e-01 1.137034e+01 8.653200e-01 (4 -> 13) > Excitation energies: 21 4.189866e-01 1.140130e+01 8.255342e-01 (4 -> 11) > Excitation energies: 22 4.282000e-01 1.165201e+01 8.721995e-01 (3 -> 7) > Excitation energies: 23 4.341292e-01 1.181335e+01 8.510001e-01 (2 -> 7) > Excitation energies: 24 4.744159e-01 1.290962e+01 8.919013e-01 (3 -> 8) > Excitation energies: 25 4.770150e-01 1.298034e+01 8.698687e-01 (3 -> 9) > Excitation energies: 26 4.806786e-01 1.308003e+01 8.767526e-01 (2 -> 8) > Excitation energies: 27 4.827497e-01 1.313639e+01 8.724762e-01 (3 -> 10) > Excitation energies: 28 4.852698e-01 1.320497e+01 8.756295e-01 (2 -> 9) > Excitation energies: 29 4.895439e-01 1.332127e+01 8.845028e-01 (2 -> 10) > Excitation energies: 30 4.944603e-01 1.345506e+01 -8.751114e-01 (3 -> 11) > Excitation energies: 31 4.970349e-01 1.352512e+01 7.249175e-01 (3 -> 12) > Excitation energies: 32 4.978537e-01 1.354740e+01 8.232277e-01 (2 -> 11) > Excitation energies: 33 5.073184e-01 1.380495e+01 -7.406467e-01 (2 -> 12) > Excitation energies: 34 5.152458e-01 1.402066e+01 7.110431e-01 (3 -> 13) > Excitation energies: 35 5.155307e-01 1.402842e+01 -7.863922e-01 (2 -> 13) > Excitation energies: 36 7.254109e-01 1.973959e+01 9.894260e-01 (1 -> 7) > Excitation energies: 37 7.454690e-01 2.028541e+01 9.789532e-01 (1 -> 8) > Excitation energies: 38 7.498593e-01 2.040487e+01 9.842764e-01 (1 -> 9) > Excitation energies: 39 7.531175e-01 2.049353e+01 9.708741e-01 (1 -> 10) > Excitation energies: 40 7.742380e-01 2.106826e+01 9.736921e-01 (1 -> 11) > Excitation energies: 41 7.770463e-01 2.114468e+01 9.848220e-01 (1 -> 12) > Excitation energies: 42 7.811291e-01 2.125577e+01 9.831534e-01 (1 -> 13) > Excitation energies: 43 1.131949e+00 3.080215e+01 9.019470e-01 (0 -> 7) > Excitation energies: 44 1.188854e+00 3.235063e+01 9.883849e-01 (0 -> 8) > Excitation energies: 45 1.193240e+00 3.246998e+01 9.914992e-01 (0 -> 9) > Excitation energies: 46 1.196985e+00 3.257188e+01 9.813436e-01 (0 -> 10) > Excitation energies: 47 1.206730e+00 3.283704e+01 9.125446e-01 (0 -> 11) > Excitation energies: 48 1.218159e+00 3.314807e+01 9.936681e-01 (0 -> 12) > Excitation energies: 49 1.223482e+00 3.329292e+01 9.936148e-01 (0 -> 13) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903367e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921370e-03 7.484584e-02 < Total dipole moment: 2 -7.416205e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155884e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018396e-02 -3.955010e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 < Total dipole moment: 5 -2.868062e-03 -5.845470e-02 -4.281843e-02 7.251618e-02 -7.289887e-03 -1.485771e-01 -1.088336e-01 1.843178e-01 < Total dipole moment: 6 4.738553e-03 -2.532518e-02 -1.310219e-02 2.890477e-02 1.204420e-02 -6.437019e-02 -3.330245e-02 7.346862e-02 < Total dipole moment: 7 -6.497349e-02 -5.241227e-02 -2.664711e-02 8.762801e-02 -1.651462e-01 -1.332187e-01 -6.773021e-02 2.227282e-01 < Total dipole moment: 8 2.791074e-02 -9.088612e-03 -4.555963e-03 2.970469e-02 7.094203e-02 -2.310095e-02 -1.158010e-02 7.550181e-02 < Total dipole moment: 9 -1.547371e-02 -3.278231e-02 6.238611e-03 3.678364e-02 -3.933025e-02 -8.332435e-02 1.585697e-02 9.349470e-02 < Total dipole moment: 10 -3.108293e-02 -3.284980e-02 -1.594778e-02 4.795403e-02 -7.900494e-02 -8.349587e-02 -4.053523e-02 1.218870e-01 < Total dipole moment: 11 -1.976909e-02 -1.387179e-02 2.835685e-03 2.431634e-02 -5.024803e-02 -3.525857e-02 7.207593e-03 6.180600e-02 < Total dipole moment: 12 -1.770566e-02 -2.060767e-02 7.406077e-03 2.816054e-02 -4.500330e-02 -5.237948e-02 1.882437e-02 7.157698e-02 < Total dipole moment: 13 2.141263e-02 -1.053038e-02 1.855758e-03 2.393394e-02 5.442549e-02 -2.676555e-02 4.716868e-03 6.083402e-02 < Total dipole moment: 14 2.364260e-02 -1.964524e-02 -8.884682e-03 3.199758e-02 6.009350e-02 -4.993323e-02 -2.258261e-02 8.132976e-02 < Total dipole moment: 15 2.885374e-02 -1.749114e-02 -4.343915e-03 3.401982e-02 7.333891e-02 -4.445804e-02 -1.104113e-02 8.646977e-02 < Total dipole moment: 16 1.391514e-03 -7.598302e-02 -5.739554e-02 9.523447e-02 3.536876e-03 -1.931296e-01 -1.458849e-01 2.420619e-01 < Total dipole moment: 17 -9.293305e-02 -5.485243e-02 1.629425e-02 1.091368e-01 -2.362123e-01 -1.394210e-01 4.141585e-02 2.773982e-01 < Total dipole moment: 18 6.373803e-03 -8.397044e-03 -3.003101e-02 3.182762e-02 1.620059e-02 -2.134316e-02 -7.633123e-02 8.089775e-02 < Total dipole moment: 19 3.450549e-02 -2.585557e-02 -8.549418e-03 4.395716e-02 8.770423e-02 -6.571831e-02 -2.173046e-02 1.117280e-01 < Total dipole moment: 20 -3.435152e-02 -3.001712e-02 -1.712301e-02 4.872630e-02 -8.731287e-02 -7.629592e-02 -4.352236e-02 1.238499e-01 < Total dipole moment: 21 -2.881567e-02 -4.028229e-02 -1.703142e-02 5.237438e-02 -7.324215e-02 -1.023874e-01 -4.328955e-02 1.331224e-01 < Total dipole moment: 22 -9.890021e-02 -5.765440e-02 -1.463735e-02 1.154103e-01 -2.513793e-01 -1.465429e-01 -3.720443e-02 2.933437e-01 < Total dipole moment: 23 -5.246897e-02 -2.937630e-02 -2.791436e-02 6.629608e-02 -1.333628e-01 -7.466711e-02 -7.095124e-02 1.685079e-01 < Total dipole moment: 24 -3.376657e-02 -8.240113e-02 -4.700226e-02 1.006943e-01 -8.582609e-02 -2.094428e-01 -1.194678e-01 2.559394e-01 < Total dipole moment: 25 -1.037274e-01 -5.074760e-02 2.068277e-02 1.173135e-01 -2.636487e-01 -1.289876e-01 5.257038e-02 2.981813e-01 < Total dipole moment: 26 -1.880115e-03 -5.881580e-02 -5.763313e-02 8.236754e-02 -4.778777e-03 -1.494949e-01 -1.464888e-01 2.093574e-01 < Total dipole moment: 27 -3.655824e-02 -1.679966e-02 -1.541376e-02 4.308500e-02 -9.292179e-02 -4.270049e-02 -3.917787e-02 1.095112e-01 < Total dipole moment: 28 -7.669342e-02 -3.157958e-02 9.249021e-03 8.345475e-02 -1.949353e-01 -8.026731e-02 2.350867e-02 2.121209e-01 < Total dipole moment: 29 -5.289646e-03 6.611514e-03 -2.609660e-02 2.743584e-02 -1.344494e-02 1.680480e-02 -6.633096e-02 6.973496e-02 < Total dipole moment: 30 -7.135467e-02 -5.249831e-02 -9.048375e-03 8.904737e-02 -1.813655e-01 -1.334374e-01 -2.299868e-02 2.263359e-01 < Total dipole moment: 31 -1.562247e-02 -2.687040e-02 -7.038711e-03 3.186884e-02 -3.970835e-02 -6.829775e-02 -1.789062e-02 8.100254e-02 < Total dipole moment: 32 -2.335910e-02 -2.739228e-02 -2.181231e-02 4.209230e-02 -5.937293e-02 -6.962425e-02 -5.544137e-02 1.069880e-01 < Total dipole moment: 33 -8.715653e-03 -1.578377e-02 -7.498319e-03 1.952728e-02 -2.215298e-02 -4.011834e-02 -1.905883e-02 4.963341e-02 < Total dipole moment: 34 -2.961897e-02 -2.217110e-02 -8.559539e-03 3.797508e-02 -7.528394e-02 -5.635333e-02 -2.175618e-02 9.652306e-02 < Total dipole moment: 35 -2.120058e-02 -1.305521e-02 -1.387522e-02 2.850307e-02 -5.388651e-02 -3.318304e-02 -3.526730e-02 7.244759e-02 < Total dipole moment: 36 -3.986665e-02 -5.026230e-02 -2.312031e-02 6.819235e-02 -1.013309e-01 -1.277540e-01 -5.876598e-02 1.733277e-01 < Total dipole moment: 37 3.102133e-02 -8.312828e-02 -6.254097e-02 1.085542e-01 7.884838e-02 -2.112911e-01 -1.589633e-01 2.759172e-01 < Total dipole moment: 38 -6.980718e-02 -5.164395e-02 2.317503e-02 8.987336e-02 -1.774322e-01 -1.312659e-01 5.890506e-02 2.284353e-01 < Total dipole moment: 39 4.000201e-02 -1.408219e-03 -2.604313e-02 4.775342e-02 1.016750e-01 -3.579336e-03 -6.619506e-02 1.213771e-01 < Total dipole moment: 40 3.934684e-03 -4.049262e-02 -1.358550e-02 4.289172e-02 1.000097e-02 -1.029220e-01 -3.453091e-02 1.090199e-01 < Total dipole moment: 41 6.907636e-02 -2.018519e-02 -3.052186e-03 7.202986e-02 1.755746e-01 -5.130564e-02 -7.757885e-03 1.830817e-01 < Total dipole moment: 42 -4.473344e-03 -2.314676e-02 -1.090578e-02 2.597536e-02 -1.137011e-02 -5.883320e-02 -2.771974e-02 6.602279e-02 < Total dipole moment: 43 -8.594439e-02 -7.423677e-02 -3.349564e-02 1.184039e-01 -2.184489e-01 -1.886911e-01 -8.513744e-02 3.009529e-01 < Total dipole moment: 44 -2.017452e-02 -1.100619e-01 -7.567635e-02 1.350834e-01 -5.127852e-02 -2.797494e-01 -1.923501e-01 3.433479e-01 < Total dipole moment: 45 -1.242431e-01 -7.820964e-02 1.160481e-02 1.472677e-01 -3.157945e-01 -1.987891e-01 2.949650e-02 3.743171e-01 < Total dipole moment: 46 -1.216395e-02 -2.702618e-02 -3.883816e-02 4.885467e-02 -3.091768e-02 -6.869371e-02 -9.871679e-02 1.241762e-01 < Total dipole moment: 47 -5.596482e-02 -6.897299e-02 -2.694907e-02 9.282019e-02 -1.422484e-01 -1.753119e-01 -6.849773e-02 2.359254e-01 < Total dipole moment: 48 1.819280e-02 -4.589107e-02 -1.531905e-02 5.168792e-02 4.624149e-02 -1.166435e-01 -3.893715e-02 1.313776e-01 < Total dipole moment: 49 -5.758261e-02 -4.933704e-02 -2.271873e-02 7.915833e-02 -1.463604e-01 -1.254023e-01 -5.774527e-02 2.012005e-01 > Total dipole moment: 0 -1.950549e-02 -3.367637e-02 -1.477139e-02 4.162639e-02 -4.957801e-02 -8.559682e-02 -3.754514e-02 1.058037e-01 > Total dipole moment: 1 -1.947877e-02 -2.159275e-02 3.859187e-03 2.933535e-02 -4.951011e-02 -5.488331e-02 9.809078e-03 7.456304e-02 > Total dipole moment: 2 -7.226032e-03 -3.600812e-02 -1.068717e-02 3.824939e-02 -1.836675e-02 -9.152352e-02 -2.716407e-02 9.722026e-02 > Total dipole moment: 3 -6.807712e-02 -3.938855e-02 -2.072691e-02 8.133607e-02 -1.730348e-01 -1.001157e-01 -5.268256e-02 2.067357e-01 > Total dipole moment: 4 4.232089e-02 -6.008365e-02 -3.971590e-02 8.353715e-02 1.075690e-01 -1.527174e-01 -1.009478e-01 2.123303e-01 > Total dipole moment: 5 -2.904339e-03 -5.833768e-02 -4.295820e-02 7.250605e-02 -7.382096e-03 -1.482796e-01 -1.091889e-01 1.842920e-01 > Total dipole moment: 6 4.717890e-03 -2.529541e-02 -1.317563e-02 2.890871e-02 1.199168e-02 -6.429453e-02 -3.348913e-02 7.347863e-02 > Total dipole moment: 7 -6.463540e-02 -5.234288e-02 -2.675195e-02 8.736807e-02 -1.642868e-01 -1.330424e-01 -6.799670e-02 2.220675e-01 > Total dipole moment: 8 2.805279e-02 -9.124772e-03 -4.652765e-03 2.986417e-02 7.130308e-02 -2.319286e-02 -1.182615e-02 7.590716e-02 > Total dipole moment: 9 -1.545024e-02 -3.272932e-02 6.213652e-03 3.672231e-02 -3.927059e-02 -8.318966e-02 1.579353e-02 9.333882e-02 > Total dipole moment: 10 -3.101906e-02 -3.279234e-02 -1.602798e-02 4.790006e-02 -7.884260e-02 -8.334983e-02 -4.073907e-02 1.217498e-01 > Total dipole moment: 11 -1.960936e-02 -1.387454e-02 2.792324e-03 2.418319e-02 -4.984203e-02 -3.526556e-02 7.097382e-03 6.146756e-02 > Total dipole moment: 12 -1.759656e-02 -2.060814e-02 7.377523e-03 2.808492e-02 -4.472601e-02 -5.238069e-02 1.875180e-02 7.138475e-02 > Total dipole moment: 13 2.134914e-02 -1.052316e-02 1.833004e-03 2.387221e-02 5.426410e-02 -2.674722e-02 4.659032e-03 6.067712e-02 > Total dipole moment: 14 2.356554e-02 -1.962071e-02 -8.941089e-03 3.194136e-02 5.989765e-02 -4.987088e-02 -2.272599e-02 8.118684e-02 > Total dipole moment: 15 2.876535e-02 -1.747149e-02 -4.392743e-03 3.394104e-02 7.311423e-02 -4.440810e-02 -1.116524e-02 8.626954e-02 > Total dipole moment: 16 1.358140e-03 -7.584649e-02 -5.758391e-02 9.523886e-02 3.452049e-03 -1.927826e-01 -1.463637e-01 2.420731e-01 > Total dipole moment: 17 -9.261040e-02 -5.477165e-02 1.628953e-02 1.088208e-01 -2.353922e-01 -1.392157e-01 4.140385e-02 2.765950e-01 > Total dipole moment: 18 6.559076e-03 -8.453556e-03 -3.015297e-02 3.199509e-02 1.667151e-02 -2.148680e-02 -7.664123e-02 8.132343e-02 > Total dipole moment: 19 3.449021e-02 -2.584634e-02 -8.590783e-03 4.394781e-02 8.766539e-02 -6.569486e-02 -2.183560e-02 1.117042e-01 > Total dipole moment: 20 -3.424984e-02 -2.997260e-02 -1.719614e-02 4.865301e-02 -8.705443e-02 -7.618277e-02 -4.370823e-02 1.236636e-01 > Total dipole moment: 21 -2.867302e-02 -4.022944e-02 -1.711963e-02 5.228414e-02 -7.287955e-02 -1.022531e-01 -4.351377e-02 1.328931e-01 > Total dipole moment: 22 -9.847679e-02 -5.756894e-02 -1.471746e-02 1.150151e-01 -2.503031e-01 -1.463257e-01 -3.740806e-02 2.923392e-01 > Total dipole moment: 23 -5.213876e-02 -2.933715e-02 -2.801964e-02 6.606223e-02 -1.325235e-01 -7.456760e-02 -7.121883e-02 1.679135e-01 > Total dipole moment: 24 -3.364928e-02 -8.225332e-02 -4.717967e-02 1.006171e-01 -8.552796e-02 -2.090671e-01 -1.199188e-01 2.557432e-01 > Total dipole moment: 25 -1.033584e-01 -5.067279e-02 2.069048e-02 1.169564e-01 -2.627110e-01 -1.287974e-01 5.258996e-02 2.972735e-01 > Total dipole moment: 26 -1.833819e-03 -5.870599e-02 -5.782123e-02 8.241997e-02 -4.661103e-03 -1.492158e-01 -1.469669e-01 2.094907e-01 > Total dipole moment: 27 -3.622520e-02 -1.681645e-02 -1.552386e-02 4.284913e-02 -9.207528e-02 -4.274316e-02 -3.945773e-02 1.089117e-01 > Total dipole moment: 28 -7.639083e-02 -3.154507e-02 9.249773e-03 8.316375e-02 -1.941662e-01 -8.017959e-02 2.351058e-02 2.113812e-01 > Total dipole moment: 29 -5.035010e-03 6.552566e-03 -2.620787e-02 2.747981e-02 -1.279772e-02 1.665497e-02 -6.661377e-02 6.984672e-02 > Total dipole moment: 30 -7.107356e-02 -5.242023e-02 -9.121606e-03 8.878365e-02 -1.806510e-01 -1.332390e-01 -2.318481e-02 2.256656e-01 > Total dipole moment: 31 -1.549818e-02 -2.684565e-02 -7.075032e-03 3.179526e-02 -3.939245e-02 -6.823484e-02 -1.798294e-02 8.081550e-02 > Total dipole moment: 32 -2.319636e-02 -2.735942e-02 -2.191576e-02 4.203462e-02 -5.895928e-02 -6.954072e-02 -5.570433e-02 1.068414e-01 > Total dipole moment: 33 -8.632269e-03 -1.577497e-02 -7.538398e-03 1.949855e-02 -2.194104e-02 -4.009599e-02 -1.916070e-02 4.956037e-02 > Total dipole moment: 34 -2.947726e-02 -2.215929e-02 -8.590582e-03 3.786477e-02 -7.492374e-02 -5.632331e-02 -2.183509e-02 9.624268e-02 > Total dipole moment: 35 -2.108571e-02 -1.300911e-02 -1.395293e-02 2.843463e-02 -5.359453e-02 -3.306587e-02 -3.546482e-02 7.227364e-02 > Total dipole moment: 36 -3.963121e-02 -5.017730e-02 -2.322963e-02 6.802948e-02 -1.007325e-01 -1.275380e-01 -5.904383e-02 1.729137e-01 > Total dipole moment: 37 3.087716e-02 -8.296301e-02 -6.276339e-02 1.085150e-01 7.848193e-02 -2.108710e-01 -1.595287e-01 2.758177e-01 > Total dipole moment: 38 -6.959918e-02 -5.154830e-02 2.317798e-02 8.965764e-02 -1.769035e-01 -1.310227e-01 5.891257e-02 2.278870e-01 > Total dipole moment: 39 4.006362e-02 -1.460907e-03 -2.616985e-02 4.787577e-02 1.018316e-01 -3.713256e-03 -6.651715e-02 1.216881e-01 > Total dipole moment: 40 3.940478e-03 -4.042583e-02 -1.368373e-02 4.286047e-02 1.001570e-02 -1.027522e-01 -3.478059e-02 1.089405e-01 > Total dipole moment: 41 6.891251e-02 -2.016894e-02 -3.091511e-03 7.186987e-02 1.751582e-01 -5.126434e-02 -7.857838e-03 1.826750e-01 > Total dipole moment: 42 -4.527384e-03 -2.308916e-02 -1.097394e-02 2.596216e-02 -1.150746e-02 -5.868679e-02 -2.789298e-02 6.598924e-02 > Total dipole moment: 43 -8.548431e-02 -7.414382e-02 -3.365709e-02 1.180579e-01 -2.172795e-01 -1.884548e-01 -8.554782e-02 3.000734e-01 > Total dipole moment: 44 -2.006623e-02 -1.098828e-01 -7.595572e-02 1.350783e-01 -5.100327e-02 -2.792942e-01 -1.930602e-01 3.433349e-01 > Total dipole moment: 45 -1.237715e-01 -7.810073e-02 1.155515e-02 1.468081e-01 -3.145958e-01 -1.985123e-01 2.937027e-02 3.731491e-01 > Total dipole moment: 46 -1.183702e-02 -2.706668e-02 -3.902151e-02 4.894281e-02 -3.008671e-02 -6.879666e-02 -9.918280e-02 1.244002e-01 > Total dipole moment: 47 -5.566624e-02 -6.889070e-02 -2.710032e-02 9.262336e-02 -1.414895e-01 -1.751027e-01 -6.888215e-02 2.354251e-01 > Total dipole moment: 48 1.828413e-02 -4.586346e-02 -1.541232e-02 5.172336e-02 4.647364e-02 -1.165733e-01 -3.917422e-02 1.314677e-01 > Total dipole moment: 49 -5.737951e-02 -4.926582e-02 -2.283969e-02 7.900115e-02 -1.458442e-01 -1.252213e-01 -5.805272e-02 2.008009e-01 < Electronic dipole moment: 0 8.046605e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663153e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986835e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509565e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654567e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887549e-02 -2.541228e-02 8.914938e-02 1.781584e-01 -1.242291e-01 -6.459159e-02 2.265952e-01 < Electronic dipole moment: 5 2.480787e-02 -4.714623e-02 -2.868062e-02 6.050434e-02 6.305532e-02 -1.198338e-01 -7.289887e-02 1.537867e-01 < Electronic dipole moment: 6 3.241448e-02 -1.401670e-02 1.035626e-03 3.533043e-02 8.238941e-02 -3.562692e-02 2.632299e-03 8.980101e-02 < Electronic dipole moment: 7 -3.729756e-02 -4.110380e-02 -1.250929e-02 5.689563e-02 -9.480096e-02 -1.044754e-01 -3.179546e-02 1.446143e-01 < Electronic dipole moment: 8 5.558666e-02 2.219860e-03 9.581854e-03 5.645013e-02 1.412872e-01 5.642322e-03 2.435465e-02 1.434819e-01 < Electronic dipole moment: 9 1.220222e-02 -2.147384e-02 2.037643e-02 3.201904e-02 3.101496e-02 -5.458107e-02 5.179172e-02 8.138430e-02 < Electronic dipole moment: 10 -3.406998e-03 -2.154133e-02 -1.809968e-03 2.188407e-02 -8.659726e-03 -5.475260e-02 -4.600480e-03 5.562376e-02 < Electronic dipole moment: 11 7.906837e-03 -2.563316e-03 1.697350e-02 1.889943e-02 2.009718e-02 -6.515300e-03 4.314234e-02 4.803756e-02 < Electronic dipole moment: 12 9.970272e-03 -9.299197e-03 2.154389e-02 2.549550e-02 2.534191e-02 -2.363620e-02 5.475913e-02 6.480312e-02 < Electronic dipole moment: 13 4.908856e-02 7.780967e-04 1.599357e-02 5.163416e-02 1.247707e-01 1.977725e-03 4.065162e-02 1.312410e-01 < Electronic dipole moment: 14 5.131853e-02 -8.336769e-03 5.253134e-03 5.225599e-02 1.304387e-01 -2.118996e-02 1.335214e-02 1.328215e-01 < Electronic dipole moment: 15 5.652967e-02 -6.182664e-03 9.793901e-03 5.770398e-02 1.436841e-01 -1.571477e-02 2.489362e-02 1.466689e-01 < Electronic dipole moment: 16 2.906744e-02 -6.467455e-02 -4.325772e-02 8.305988e-02 7.388209e-02 -1.643863e-01 -1.099502e-01 2.111172e-01 < Electronic dipole moment: 17 -6.525712e-02 -4.354395e-02 3.043206e-02 8.414676e-02 -1.658671e-01 -1.106777e-01 7.735060e-02 2.138798e-01 < Electronic dipole moment: 18 3.404973e-02 2.911428e-03 -1.589319e-02 3.768891e-02 8.654580e-02 7.400114e-03 -4.039647e-02 9.579568e-02 < Electronic dipole moment: 19 6.218142e-02 -1.454710e-02 5.588399e-03 6.410443e-02 1.580494e-01 -3.697504e-02 1.420430e-02 1.629372e-01 < Electronic dipole moment: 20 -6.675591e-03 -1.870865e-02 -2.985195e-03 2.008702e-02 -1.696766e-02 -4.755265e-02 -7.587611e-03 5.105612e-02 < Electronic dipole moment: 21 -1.139742e-03 -2.897382e-02 -2.893600e-03 2.914025e-02 -2.896936e-03 -7.364412e-02 -7.354799e-03 7.406715e-02 < Electronic dipole moment: 22 -7.122428e-02 -4.634592e-02 -4.995290e-04 8.497701e-02 -1.810341e-01 -1.177996e-01 -1.269676e-03 2.159901e-01 < Electronic dipole moment: 23 -2.479304e-02 -1.806782e-02 -1.377654e-02 3.362936e-02 -6.301763e-02 -4.592384e-02 -3.501648e-02 8.547733e-02 < Electronic dipole moment: 24 -6.090645e-03 -7.109266e-02 -3.286444e-02 7.855784e-02 -1.548088e-02 -1.806996e-01 -8.353309e-02 1.996741e-01 < Electronic dipole moment: 25 -7.605145e-02 -3.943913e-02 3.482059e-02 9.247562e-02 -1.933035e-01 -1.002443e-01 8.850513e-02 2.350496e-01 < Electronic dipole moment: 26 2.579581e-02 -4.750733e-02 -4.349532e-02 6.938453e-02 6.556643e-02 -1.207516e-01 -1.105541e-01 1.763579e-01 < Electronic dipole moment: 27 -8.882307e-03 -5.491190e-03 -1.275939e-03 1.052029e-02 -2.257658e-02 -1.395722e-02 -3.243115e-03 2.673992e-02 < Electronic dipole moment: 28 -4.901749e-02 -2.027111e-02 2.338684e-02 5.797048e-02 -1.245901e-01 -5.152403e-02 5.944342e-02 1.473463e-01 < Electronic dipole moment: 29 2.238628e-02 1.791999e-02 -1.195879e-02 3.106902e-02 5.690027e-02 4.554807e-02 -3.039621e-02 7.896959e-02 < Electronic dipole moment: 30 -4.367874e-02 -4.118984e-02 5.089442e-03 6.025228e-02 -1.110203e-01 -1.046942e-01 1.293607e-02 1.531461e-01 < Electronic dipole moment: 31 1.205346e-02 -1.556193e-02 7.099106e-03 2.092503e-02 3.063686e-02 -3.955448e-02 1.804413e-02 5.318613e-02 < Electronic dipole moment: 32 4.316825e-03 -1.608381e-02 -7.674491e-03 1.833635e-02 1.097228e-02 -4.088097e-02 -1.950661e-02 4.660636e-02 < Electronic dipole moment: 33 1.896028e-02 -4.475295e-03 6.639497e-03 2.058162e-02 4.819223e-02 -1.137507e-02 1.687592e-02 5.231328e-02 < Electronic dipole moment: 34 -1.943045e-03 -1.086263e-02 5.578277e-03 1.236484e-02 -4.938729e-03 -2.761005e-02 1.417857e-02 3.142830e-02 < Electronic dipole moment: 35 6.475349e-03 -1.746738e-03 2.625943e-04 6.711944e-03 1.645870e-02 -4.439767e-03 6.674483e-04 1.706006e-02 < Electronic dipole moment: 36 -1.219072e-02 -3.895382e-02 -8.982495e-03 4.179353e-02 -3.098573e-02 -9.901076e-02 -2.283123e-02 1.062286e-01 < Electronic dipole moment: 37 5.869726e-02 -7.181981e-02 -4.840316e-02 1.046247e-01 1.491936e-01 -1.825478e-01 -1.230286e-01 2.659294e-01 < Electronic dipole moment: 38 -4.213125e-02 -4.033548e-02 3.731285e-02 6.924046e-02 -1.070870e-01 -1.025226e-01 9.483981e-02 1.759917e-01 < Electronic dipole moment: 39 6.767794e-02 9.900253e-03 -1.190532e-02 6.942662e-02 1.720202e-01 2.516394e-02 -3.026031e-02 1.764649e-01 < Electronic dipole moment: 40 3.161061e-02 -2.918415e-02 5.523139e-04 4.302616e-02 8.034618e-02 -7.417871e-02 1.403842e-03 1.093616e-01 < Electronic dipole moment: 41 9.675229e-02 -8.876714e-03 1.108563e-02 9.778902e-02 2.459198e-01 -2.256236e-02 2.817687e-02 2.485550e-01 < Electronic dipole moment: 42 2.320259e-02 -1.183828e-02 3.232034e-03 2.624788e-02 5.897510e-02 -3.008992e-02 8.215013e-03 6.671546e-02 < Electronic dipole moment: 43 -5.826846e-02 -6.292829e-02 -1.935782e-02 8.791990e-02 -1.481037e-01 -1.599478e-01 -4.920269e-02 2.234701e-01 < Electronic dipole moment: 44 7.501412e-03 -9.875338e-02 -6.153854e-02 1.165997e-01 1.906669e-02 -2.510061e-01 -1.564154e-01 2.963670e-01 < Electronic dipole moment: 45 -9.656715e-02 -6.690117e-02 2.574263e-02 1.202650e-01 -2.454493e-01 -1.700458e-01 6.543125e-02 3.056831e-01 < Electronic dipole moment: 46 1.551198e-02 -1.571771e-02 -2.470035e-02 3.313269e-02 3.942753e-02 -3.995043e-02 -6.278204e-02 8.421491e-02 < Electronic dipole moment: 47 -2.828889e-02 -5.766452e-02 -1.281126e-02 6.549493e-02 -7.190321e-02 -1.465686e-01 -3.256297e-02 1.664715e-01 < Electronic dipole moment: 48 4.586873e-02 -3.458259e-02 -1.181235e-03 5.745686e-02 1.165867e-01 -8.790021e-02 -3.002399e-03 1.460408e-01 < Electronic dipole moment: 49 -2.990668e-02 -3.802857e-02 -8.580915e-03 4.913465e-02 -7.601522e-02 -9.665901e-02 -2.181051e-02 1.248878e-01 > Electronic dipole moment: 0 8.066075e-03 -2.239431e-02 -6.157581e-04 2.381062e-02 2.050192e-02 -5.692066e-02 -1.565101e-03 6.052057e-02 > Electronic dipole moment: 1 8.092789e-03 -1.031069e-02 1.801482e-02 2.227863e-02 2.056982e-02 -2.620715e-02 4.578912e-02 5.662663e-02 > Electronic dipole moment: 2 2.034553e-02 -2.472605e-02 3.468467e-03 3.220789e-02 5.171319e-02 -6.284737e-02 8.815966e-03 8.186432e-02 > Electronic dipole moment: 3 -4.050555e-02 -2.810648e-02 -6.571276e-03 4.973787e-02 -1.029549e-01 -7.143957e-02 -1.670252e-02 1.264211e-01 > Electronic dipole moment: 4 6.989245e-02 -4.880158e-02 -2.556026e-02 8.899369e-02 1.776489e-01 -1.240413e-01 -6.496772e-02 2.261994e-01 > Electronic dipole moment: 5 2.466722e-02 -4.705561e-02 -2.880257e-02 6.043418e-02 6.269784e-02 -1.196035e-01 -7.320884e-02 1.536084e-01 > Electronic dipole moment: 6 3.228945e-02 -1.401334e-02 9.800002e-04 3.521282e-02 8.207161e-02 -3.561837e-02 2.490913e-03 8.950208e-02 > Electronic dipole moment: 7 -3.706384e-02 -4.106082e-02 -1.259632e-02 5.673082e-02 -9.420690e-02 -1.043662e-01 -3.201666e-02 1.441954e-01 > Electronic dipole moment: 8 5.562435e-02 2.157295e-03 9.502868e-03 5.647147e-02 1.413830e-01 5.483297e-03 2.415389e-02 1.435362e-01 > Electronic dipole moment: 9 1.212133e-02 -2.144726e-02 2.036929e-02 3.196591e-02 3.080934e-02 -5.451350e-02 5.177357e-02 8.124925e-02 > Electronic dipole moment: 10 -3.447497e-03 -2.151027e-02 -1.872346e-03 2.186511e-02 -8.762664e-03 -5.467368e-02 -4.759030e-03 5.557556e-02 > Electronic dipole moment: 11 7.962201e-03 -2.592469e-03 1.694796e-02 1.890372e-02 2.023790e-02 -6.589401e-03 4.307742e-02 4.804849e-02 > Electronic dipole moment: 12 9.974999e-03 -9.326078e-03 2.153316e-02 2.549810e-02 2.535392e-02 -2.370453e-02 5.473184e-02 6.480972e-02 > Electronic dipole moment: 13 4.892070e-02 7.589035e-04 1.598864e-02 5.147278e-02 1.243440e-01 1.928941e-03 4.063907e-02 1.308308e-01 > Electronic dipole moment: 14 5.113711e-02 -8.338643e-03 5.214544e-03 5.207425e-02 1.299776e-01 -2.119472e-02 1.325405e-02 1.323596e-01 > Electronic dipole moment: 15 5.633691e-02 -6.189422e-03 9.762890e-03 5.751061e-02 1.431942e-01 -1.573194e-02 2.481480e-02 1.461774e-01 > Electronic dipole moment: 16 2.892970e-02 -6.456442e-02 -4.342828e-02 8.301511e-02 7.353198e-02 -1.641064e-01 -1.103837e-01 2.110034e-01 > Electronic dipole moment: 17 -6.503884e-02 -4.348959e-02 3.044516e-02 8.395417e-02 -1.653123e-01 -1.105395e-01 7.738389e-02 2.133903e-01 > Electronic dipole moment: 18 3.413064e-02 2.828510e-03 -1.599734e-02 3.779968e-02 8.675145e-02 7.189357e-03 -4.066119e-02 9.607722e-02 > Electronic dipole moment: 19 6.206177e-02 -1.456428e-02 5.564851e-03 6.399023e-02 1.577453e-01 -3.701870e-02 1.414444e-02 1.626470e-01 > Electronic dipole moment: 20 -6.678279e-03 -1.869054e-02 -3.040505e-03 2.007935e-02 -1.697450e-02 -4.750661e-02 -7.728195e-03 5.103662e-02 > Electronic dipole moment: 21 -1.101454e-03 -2.894737e-02 -2.963997e-03 2.911956e-02 -2.799618e-03 -7.357690e-02 -7.533730e-03 7.401456e-02 > Electronic dipole moment: 22 -7.090523e-02 -4.628687e-02 -5.618249e-04 8.467787e-02 -1.802232e-01 -1.176495e-01 -1.428017e-03 2.152297e-01 > Electronic dipole moment: 23 -2.456720e-02 -1.805508e-02 -1.386401e-02 3.349244e-02 -6.244360e-02 -4.589144e-02 -3.523880e-02 8.512932e-02 > Electronic dipole moment: 24 -6.077720e-03 -7.097125e-02 -3.302403e-02 7.851397e-02 -1.544803e-02 -1.803910e-01 -8.393874e-02 1.995627e-01 > Electronic dipole moment: 25 -7.578688e-02 -3.939072e-02 3.484611e-02 9.224712e-02 -1.926311e-01 -1.001212e-01 8.857000e-02 2.344688e-01 > Electronic dipole moment: 26 2.573774e-02 -4.742393e-02 -4.366560e-02 6.941286e-02 6.541883e-02 -1.205396e-01 -1.109869e-01 1.764299e-01 > Electronic dipole moment: 27 -8.653635e-03 -5.534384e-03 -1.368229e-03 1.036276e-02 -2.199535e-02 -1.406700e-02 -3.477691e-03 2.633952e-02 > Electronic dipole moment: 28 -4.881927e-02 -2.026301e-02 2.340541e-02 5.780764e-02 -1.240862e-01 -5.150344e-02 5.949062e-02 1.469324e-01 > Electronic dipole moment: 29 2.253655e-02 1.783463e-02 -1.205224e-02 3.116451e-02 5.728221e-02 4.533112e-02 -3.063374e-02 7.921230e-02 > Electronic dipole moment: 30 -4.350200e-02 -4.113817e-02 5.034027e-03 6.008423e-02 -1.105711e-01 -1.045628e-01 1.279522e-02 1.527189e-01 > Electronic dipole moment: 31 1.207338e-02 -1.556358e-02 7.080601e-03 2.093147e-02 3.068749e-02 -3.955868e-02 1.799710e-02 5.320251e-02 > Electronic dipole moment: 32 4.375201e-03 -1.607735e-02 -7.760130e-03 1.838051e-02 1.112065e-02 -4.086456e-02 -1.972429e-02 4.671861e-02 > Electronic dipole moment: 33 1.893929e-02 -4.492906e-03 6.617235e-03 2.055896e-02 4.813889e-02 -1.141983e-02 1.681934e-02 5.225567e-02 > Electronic dipole moment: 34 -1.905700e-03 -1.087722e-02 5.565051e-03 1.236590e-02 -4.843808e-03 -2.764715e-02 1.414495e-02 3.143099e-02 > Electronic dipole moment: 35 6.485854e-03 -1.727044e-03 2.027041e-04 6.714914e-03 1.648540e-02 -4.389709e-03 5.152226e-04 1.706761e-02 > Electronic dipole moment: 36 -1.205965e-02 -3.889523e-02 -9.073992e-03 4.172064e-02 -3.065258e-02 -9.886184e-02 -2.306379e-02 1.060433e-01 > Electronic dipole moment: 37 5.844872e-02 -7.168095e-02 -4.860776e-02 1.044850e-01 1.485619e-01 -1.821948e-01 -1.235486e-01 2.655746e-01 > Electronic dipole moment: 38 -4.202762e-02 -4.026623e-02 3.733362e-02 6.914831e-02 -1.068236e-01 -1.023466e-01 9.489260e-02 1.757575e-01 > Electronic dipole moment: 39 6.763519e-02 9.821159e-03 -1.201422e-02 6.939247e-02 1.719115e-01 2.496290e-02 -3.053711e-02 1.763781e-01 > Electronic dipole moment: 40 3.151204e-02 -2.914377e-02 4.719009e-04 4.292541e-02 8.009563e-02 -7.407608e-02 1.199453e-03 1.091055e-01 > Electronic dipole moment: 41 9.648407e-02 -8.886872e-03 1.106412e-02 9.752214e-02 2.452381e-01 -2.258818e-02 2.812220e-02 2.478766e-01 > Electronic dipole moment: 42 2.304418e-02 -1.180709e-02 3.181691e-03 2.608763e-02 5.857247e-02 -3.001063e-02 8.087054e-03 6.630817e-02 > Electronic dipole moment: 43 -5.791275e-02 -6.286175e-02 -1.950146e-02 8.766866e-02 -1.471995e-01 -1.597787e-01 -4.956778e-02 2.228315e-01 > Electronic dipole moment: 44 7.505334e-03 -9.860072e-02 -6.180009e-02 1.166091e-01 1.907666e-02 -2.506181e-01 -1.570802e-01 2.963908e-01 > Electronic dipole moment: 45 -9.619992e-02 -6.681866e-02 2.571079e-02 1.199175e-01 -2.445158e-01 -1.698361e-01 6.535031e-02 3.047999e-01 > Electronic dipole moment: 46 1.573454e-02 -1.578462e-02 -2.486588e-02 3.339224e-02 3.999322e-02 -4.012050e-02 -6.320276e-02 8.487463e-02 > Electronic dipole moment: 47 -2.809468e-02 -5.760863e-02 -1.294468e-02 6.538830e-02 -7.140956e-02 -1.464266e-01 -3.290211e-02 1.662005e-01 > Electronic dipole moment: 48 4.585570e-02 -3.458140e-02 -1.256689e-03 5.744734e-02 1.165536e-01 -8.789716e-02 -3.194185e-03 1.460166e-01 > Electronic dipole moment: 49 -2.980795e-02 -3.798376e-02 -8.684061e-03 4.905806e-02 -7.576427e-02 -9.654510e-02 -2.207268e-02 1.246932e-01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220114e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073314e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811587e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159594e-02 1.307810e+00 4.126828e-01 3.294688e+00 -1.565613e-01 3.324123e+00 < Transition dipole moment: 0 -> 4 -4.552857e-03 -4.976707e-02 -8.569592e-02 9.920323e-02 -1.157221e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 < Transition dipole moment: 0 -> 5 -1.587963e-02 1.016558e-02 1.051607e-02 2.158910e-02 -4.036200e-02 2.583834e-02 2.672918e-02 5.487404e-02 < Transition dipole moment: 0 -> 6 1.811260e-02 5.284539e-03 7.165734e-03 2.018268e-02 4.603765e-02 1.343196e-02 1.821348e-02 5.129926e-02 < Transition dipole moment: 0 -> 7 1.637800e+00 -2.182621e-01 -4.613970e-02 1.652923e+00 4.162873e+00 -5.547670e-01 -1.172754e-01 4.201313e+00 < Transition dipole moment: 0 -> 8 1.832303e-02 -2.551060e-02 5.827571e-01 5.836029e-01 4.657252e-02 -6.484149e-02 1.481221e+00 1.483371e+00 < Transition dipole moment: 0 -> 9 2.930166e-02 1.106518e-01 6.344272e-01 6.446706e-01 7.447741e-02 2.812488e-01 1.612553e+00 1.638590e+00 < Transition dipole moment: 0 -> 10 -9.864499e-02 -7.837108e-01 5.956537e-02 7.921373e-01 -2.507306e-01 -1.991995e+00 1.514001e-01 2.013413e+00 < Transition dipole moment: 0 -> 11 2.078200e-02 3.471850e-01 -4.735323e-02 3.510152e-01 5.282259e-02 8.824564e-01 -1.203599e-01 8.921917e-01 < Transition dipole moment: 0 -> 12 9.129614e-03 4.693901e-02 3.982432e-01 4.011038e-01 2.320517e-02 1.193071e-01 1.012233e+00 1.019504e+00 < Transition dipole moment: 0 -> 13 7.479998e-04 7.855073e-03 -6.044583e-02 6.095868e-02 1.901226e-03 1.996561e-02 -1.536380e-01 1.549415e-01 < Transition dipole moment: 0 -> 14 -5.876432e-03 2.031036e-02 -8.193942e-03 2.267563e-02 -1.493640e-02 5.162380e-02 -2.082693e-02 5.763570e-02 < Transition dipole moment: 0 -> 15 -2.891160e-03 -1.957841e-04 9.722610e-03 1.014526e-02 -7.348596e-03 -4.976337e-04 2.471242e-02 2.578668e-02 < Transition dipole moment: 0 -> 16 7.782081e-03 -5.583972e-02 -9.815457e-02 1.131943e-01 1.978008e-02 -1.419304e-01 -2.494841e-01 2.877113e-01 < Transition dipole moment: 0 -> 17 1.565857e-02 -2.715807e-02 -6.098786e-01 6.106837e-01 3.980014e-02 -6.902894e-02 -1.550157e+00 1.552204e+00 < Transition dipole moment: 0 -> 18 3.680200e-02 -6.816573e-01 5.052875e-02 6.845175e-01 9.354136e-02 -1.732600e+00 1.284313e-01 1.739870e+00 < Transition dipole moment: 0 -> 19 -9.229427e-03 -4.019689e-02 -3.698447e-02 5.539696e-02 -2.345887e-02 -1.021703e-01 -9.400516e-02 1.408050e-01 < Transition dipole moment: 0 -> 20 -1.351148e-01 -1.735342e-02 -2.225394e-02 1.380304e-01 -3.434276e-01 -4.410801e-02 -5.656389e-02 3.508382e-01 < Transition dipole moment: 0 -> 21 3.682322e-01 9.561781e-02 1.499711e-02 3.807395e-01 9.359530e-01 2.430363e-01 3.811885e-02 9.677436e-01 < Transition dipole moment: 0 -> 22 -1.032735e-02 -6.826247e-03 -8.247403e-03 1.487520e-02 -2.624951e-02 -1.735059e-02 -2.096281e-02 3.780899e-02 < Transition dipole moment: 0 -> 23 -1.292868e-02 3.127832e-03 -2.502269e-03 1.353497e-02 -3.286143e-02 7.950158e-03 -6.360135e-03 3.440247e-02 < Transition dipole moment: 0 -> 24 -4.811233e-03 3.787342e-02 7.291404e-01 7.301392e-01 -1.222894e-02 9.626464e-02 1.853290e+00 1.855829e+00 < Transition dipole moment: 0 -> 25 -1.435663e-03 2.738736e-02 -7.449294e-02 7.938090e-02 -3.649091e-03 6.961174e-02 -1.893422e-01 2.017662e-01 < Transition dipole moment: 0 -> 26 -1.576621e-04 6.799925e-01 -9.086882e-03 6.800532e-01 -4.007372e-04 1.728369e+00 -2.309655e-02 1.728523e+00 < Transition dipole moment: 0 -> 27 -9.393121e-04 5.796693e-02 2.455121e-03 5.802650e-02 -2.387494e-03 1.473373e-01 6.240296e-03 1.474887e-01 < Transition dipole moment: 0 -> 28 -1.209030e-03 -2.439488e-02 3.030796e-02 3.892485e-02 -3.073050e-03 -6.200560e-02 7.703516e-02 9.893712e-02 < Transition dipole moment: 0 -> 29 3.584302e-03 -4.521033e-02 7.201124e-03 4.592034e-02 9.110388e-03 -1.149132e-01 1.830343e-02 1.167179e-01 < Transition dipole moment: 0 -> 30 1.442702e-03 -1.860049e-02 -2.998641e-02 3.531635e-02 3.666984e-03 -4.727774e-02 -7.621788e-02 8.976523e-02 < Transition dipole moment: 0 -> 31 5.079460e-02 -3.931092e-02 1.227462e-02 6.539194e-02 1.291070e-01 -9.991840e-02 3.119898e-02 1.662098e-01 < Transition dipole moment: 0 -> 32 2.581790e-02 -2.139069e-02 1.883992e-02 3.845866e-02 6.562258e-02 -5.436971e-02 4.788631e-02 9.775218e-02 < Transition dipole moment: 0 -> 33 -1.641801e-03 -3.441767e-02 8.584333e-02 9.250053e-02 -4.173044e-03 -8.748102e-02 2.181920e-01 2.351129e-01 < Transition dipole moment: 0 -> 34 4.457764e-03 1.486046e-01 -3.866905e-01 4.142858e-01 1.133051e-02 3.777153e-01 -9.828694e-01 1.053010e+00 < Transition dipole moment: 0 -> 35 -9.435079e-03 -4.003867e-01 -1.374980e-01 4.234433e-01 -2.398158e-02 -1.017682e+00 -3.494852e-01 1.076286e+00 < Transition dipole moment: 0 -> 36 -3.920621e-02 -8.594876e-04 -1.266661e-03 3.923608e-02 -9.965226e-02 -2.184600e-03 -3.219531e-03 9.972818e-02 < Transition dipole moment: 0 -> 37 1.133606e+00 -1.797044e-02 -3.846515e-04 1.133748e+00 2.881339e+00 -4.567631e-02 -9.776869e-04 2.881702e+00 < Transition dipole moment: 0 -> 38 -8.998163e-02 3.502894e-03 1.003237e-02 9.060691e-02 -2.287105e-01 8.903470e-03 2.549975e-02 2.302998e-01 < Transition dipole moment: 0 -> 39 -6.755294e-02 4.329666e-03 1.930413e-03 6.771907e-02 -1.717025e-01 1.100492e-02 4.906622e-03 1.721247e-01 < Transition dipole moment: 0 -> 40 -5.081669e-03 4.555580e-03 1.933546e-03 7.093325e-03 -1.291632e-02 1.157913e-02 4.914584e-03 1.802944e-02 < Transition dipole moment: 0 -> 41 1.998509e-02 -1.516060e-03 -7.304091e-02 7.574086e-02 5.079703e-02 -3.853441e-03 -1.856515e-01 1.925141e-01 < Transition dipole moment: 0 -> 42 6.249164e-02 -8.616036e-02 2.708278e-03 1.064713e-01 1.588379e-01 -2.189978e-01 6.883756e-03 2.706232e-01 < Transition dipole moment: 0 -> 43 1.151352e+00 -1.245042e-02 3.549307e-03 1.151425e+00 2.926446e+00 -3.164583e-02 9.021441e-03 2.926631e+00 < Transition dipole moment: 0 -> 44 1.804640e-02 3.495441e-04 -1.134172e-02 2.131735e-02 4.586938e-02 8.884527e-04 -2.882779e-02 5.418331e-02 < Transition dipole moment: 0 -> 45 -7.098802e-02 -3.194121e-02 -3.060447e-01 3.157893e-01 -1.804336e-01 -8.118648e-02 -7.778882e-01 8.026566e-01 < Transition dipole moment: 0 -> 46 -2.884010e-01 -2.794069e-01 3.252404e-02 4.028662e-01 -7.330423e-01 -7.101817e-01 8.266789e-02 1.023984e+00 < Transition dipole moment: 0 -> 47 -8.010407e-01 9.615277e-02 1.158996e-02 8.068741e-01 -2.036043e+00 2.443960e-01 2.945876e-02 2.050870e+00 < Transition dipole moment: 0 -> 48 -5.658856e-04 -6.384358e-03 -1.087246e-02 1.262104e-02 -1.438338e-03 -1.622742e-02 -2.763504e-02 3.207948e-02 < Transition dipole moment: 0 -> 49 -2.726944e-03 5.700555e-03 -4.731949e-03 7.894549e-03 -6.931202e-03 1.448937e-02 -1.202742e-02 2.006595e-02 > Transition dipole moment: 0 -> 1 -1.334852e-01 -2.097800e-01 -7.047127e-02 2.584417e-01 -3.392856e-01 -5.332076e-01 -1.791201e-01 6.568935e-01 > Transition dipole moment: 0 -> 2 -3.082748e-02 -4.909944e-02 -1.306671e+00 1.307956e+00 -7.835565e-02 -1.247983e-01 -3.321227e+00 3.324494e+00 > Transition dipole moment: 0 -> 3 1.625188e-01 1.296212e+00 -6.109358e-02 1.307789e+00 4.130817e-01 3.294643e+00 -1.552844e-01 3.324068e+00 > Transition dipole moment: 0 -> 4 -4.539818e-03 -4.989905e-02 -8.545389e-02 9.906004e-02 -1.153907e-02 -1.268308e-01 -2.172022e-01 2.517856e-01 > Transition dipole moment: 0 -> 5 -1.587312e-02 9.984060e-03 1.056945e-02 2.152559e-02 -4.034547e-02 2.537695e-02 2.686487e-02 5.471259e-02 > Transition dipole moment: 0 -> 6 1.803632e-02 5.260514e-03 7.173091e-03 2.011057e-02 4.584375e-02 1.337090e-02 1.823218e-02 5.111598e-02 > Transition dipole moment: 0 -> 7 1.637809e+00 -2.183059e-01 -4.607176e-02 1.652936e+00 4.162896e+00 -5.548784e-01 -1.171027e-01 4.201346e+00 > Transition dipole moment: 0 -> 8 1.827910e-02 -2.553679e-02 5.836024e-01 5.844468e-01 4.646084e-02 -6.490807e-02 1.483370e+00 1.485516e+00 > Transition dipole moment: 0 -> 9 2.918035e-02 1.104259e-01 6.337475e-01 6.439575e-01 7.416908e-02 2.806748e-01 1.610826e+00 1.636777e+00 > Transition dipole moment: 0 -> 10 -9.860960e-02 -7.838242e-01 5.923935e-02 7.922207e-01 -2.506407e-01 -1.992283e+00 1.505714e-01 2.013624e+00 > Transition dipole moment: 0 -> 11 2.076795e-02 3.471247e-01 -4.728536e-02 3.509456e-01 5.278687e-02 8.823032e-01 -1.201874e-01 8.920148e-01 > Transition dipole moment: 0 -> 12 9.130217e-03 4.687478e-02 3.982947e-01 4.011474e-01 2.320670e-02 1.191438e-01 1.012364e+00 1.019615e+00 > Transition dipole moment: 0 -> 13 7.577334e-04 7.897298e-03 -6.038171e-02 6.090067e-02 1.925967e-03 2.007293e-02 -1.534750e-01 1.547941e-01 > Transition dipole moment: 0 -> 14 -5.873249e-03 2.025428e-02 -8.206385e-03 2.262909e-02 -1.492831e-02 5.148126e-02 -2.085856e-02 5.751743e-02 > Transition dipole moment: 0 -> 15 -2.910111e-03 -2.193733e-04 9.654355e-03 1.008580e-02 -7.396766e-03 -5.575915e-04 2.453893e-02 2.563556e-02 > Transition dipole moment: 0 -> 16 7.747560e-03 -5.569519e-02 -9.834906e-02 1.132895e-01 1.969234e-02 -1.415631e-01 -2.499784e-01 2.879533e-01 > Transition dipole moment: 0 -> 17 1.564110e-02 -2.693857e-02 -6.098157e-01 6.106108e-01 3.975571e-02 -6.847103e-02 -1.549997e+00 1.552018e+00 > Transition dipole moment: 0 -> 18 3.683717e-02 -6.816272e-01 5.031046e-02 6.844733e-01 9.363077e-02 -1.732524e+00 1.278765e-01 1.739758e+00 > Transition dipole moment: 0 -> 19 -9.291827e-03 -4.039737e-02 -3.690202e-02 5.549815e-02 -2.361747e-02 -1.026799e-01 -9.379561e-02 1.410623e-01 > Transition dipole moment: 0 -> 20 -1.352669e-01 -1.736880e-02 -2.229188e-02 1.381873e-01 -3.438142e-01 -4.414709e-02 -5.666032e-02 3.512372e-01 > Transition dipole moment: 0 -> 21 3.682129e-01 9.564850e-02 1.495639e-02 3.807270e-01 9.359039e-01 2.431143e-01 3.801537e-02 9.677116e-01 > Transition dipole moment: 0 -> 22 -1.035453e-02 -6.849165e-03 -8.214809e-03 1.488659e-02 -2.631860e-02 -1.740885e-02 -2.087997e-02 3.783794e-02 > Transition dipole moment: 0 -> 23 -1.292692e-02 3.132567e-03 -2.516112e-03 1.353695e-02 -3.285695e-02 7.962192e-03 -6.395321e-03 3.440750e-02 > Transition dipole moment: 0 -> 24 -4.814414e-03 3.756834e-02 7.290957e-01 7.300788e-01 -1.223702e-02 9.548921e-02 1.853177e+00 1.855676e+00 > Transition dipole moment: 0 -> 25 -1.425746e-03 2.736320e-02 -7.472245e-02 7.958783e-02 -3.623885e-03 6.955033e-02 -1.899256e-01 2.022921e-01 > Transition dipole moment: 0 -> 26 -1.595560e-04 6.800098e-01 -8.786584e-03 6.800666e-01 -4.055510e-04 1.728413e+00 -2.233327e-02 1.728557e+00 > Transition dipole moment: 0 -> 27 -9.425748e-04 5.802836e-02 2.521372e-03 5.809076e-02 -2.395787e-03 1.474934e-01 6.408691e-03 1.476520e-01 > Transition dipole moment: 0 -> 28 -1.206739e-03 -2.446647e-02 3.026051e-02 3.893280e-02 -3.067225e-03 -6.218758e-02 7.691456e-02 9.895733e-02 > Transition dipole moment: 0 -> 29 3.581419e-03 -4.506686e-02 7.246334e-03 4.578600e-02 9.103061e-03 -1.145486e-01 1.841835e-02 1.163764e-01 > Transition dipole moment: 0 -> 30 1.444747e-03 -1.865715e-02 -2.991744e-02 3.528782e-02 3.672180e-03 -4.742176e-02 -7.604257e-02 8.969270e-02 > Transition dipole moment: 0 -> 31 5.082710e-02 -3.935772e-02 1.231129e-02 6.545221e-02 1.291896e-01 -1.000374e-01 3.129219e-02 1.663630e-01 > Transition dipole moment: 0 -> 32 2.579434e-02 -2.136700e-02 1.890064e-02 3.845947e-02 6.556268e-02 -5.430951e-02 4.804064e-02 9.775423e-02 > Transition dipole moment: 0 -> 33 -1.644808e-03 -3.438148e-02 8.581697e-02 9.246267e-02 -4.180685e-03 -8.738903e-02 2.181250e-01 2.350167e-01 > Transition dipole moment: 0 -> 34 4.417809e-03 1.465985e-01 -3.873643e-01 4.142001e-01 1.122895e-02 3.726162e-01 -9.845819e-01 1.052792e+00 > Transition dipole moment: 0 -> 35 -9.462037e-03 -4.010966e-01 -1.355921e-01 4.235012e-01 -2.405010e-02 -1.019486e+00 -3.446408e-01 1.076433e+00 > Transition dipole moment: 0 -> 36 -3.902406e-02 -8.592888e-04 -1.270310e-03 3.905418e-02 -9.918929e-02 -2.184095e-03 -3.228806e-03 9.926585e-02 > Transition dipole moment: 0 -> 37 1.133626e+00 -1.797255e-02 -3.847068e-04 1.133768e+00 2.881390e+00 -4.568168e-02 -9.778273e-04 2.881752e+00 > Transition dipole moment: 0 -> 38 -9.002942e-02 3.510131e-03 1.000065e-02 9.065115e-02 -2.288320e-01 8.921865e-03 2.541912e-02 2.304123e-01 > Transition dipole moment: 0 -> 39 -6.733531e-02 4.302023e-03 1.947162e-03 6.750068e-02 -1.711493e-01 1.093465e-02 4.949193e-03 1.715697e-01 > Transition dipole moment: 0 -> 40 -5.032273e-03 4.555085e-03 1.947303e-03 7.061484e-03 -1.279076e-02 1.157787e-02 4.949550e-03 1.794850e-02 > Transition dipole moment: 0 -> 41 1.992858e-02 -1.488101e-03 -7.303121e-02 7.571605e-02 5.065341e-02 -3.782377e-03 -1.856269e-01 1.924510e-01 > Transition dipole moment: 0 -> 42 6.250484e-02 -8.615212e-02 2.680543e-03 1.064717e-01 1.588715e-01 -2.189769e-01 6.813263e-03 2.706242e-01 > Transition dipole moment: 0 -> 43 1.151316e+00 -1.245348e-02 3.552192e-03 1.151389e+00 2.926354e+00 -3.165358e-02 9.028773e-03 2.926539e+00 > Transition dipole moment: 0 -> 44 1.798066e-02 3.739802e-04 -1.134978e-02 2.126644e-02 4.570229e-02 9.505630e-04 -2.884828e-02 5.405392e-02 > Transition dipole moment: 0 -> 45 -7.082790e-02 -3.181133e-02 -3.060515e-01 3.157469e-01 -1.800266e-01 -8.085636e-02 -7.779056e-01 8.025487e-01 > Transition dipole moment: 0 -> 46 -2.886870e-01 -2.793898e-01 3.238237e-02 4.030477e-01 -7.337692e-01 -7.101381e-01 8.230778e-02 1.024445e+00 > Transition dipole moment: 0 -> 47 -8.010131e-01 9.623056e-02 1.157509e-02 8.068558e-01 -2.035973e+00 2.445937e-01 2.942094e-02 2.050823e+00 > Transition dipole moment: 0 -> 48 -5.772368e-04 -6.403327e-03 -1.085503e-02 1.261616e-02 -1.467190e-03 -1.627564e-02 -2.759074e-02 3.206708e-02 > Transition dipole moment: 0 -> 49 -2.689207e-03 5.696439e-03 -4.745548e-03 7.886792e-03 -6.835283e-03 1.447891e-02 -1.206198e-02 2.004623e-02 < Core kinetic: 5.423037e-06 1.475695e-04 < Core repulsion: 2.185245e+01 5.946402e+02 > Core kinetic: 3.839033e-06 1.044662e-04 > Core repulsion: 2.185252e+01 5.946422e+02 < (inc. core rep.): -1.202048e+01 -3.270964e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.536693e-07 -4.181588e-06 > (inc. core rep.): -1.202047e+01 -3.270963e+02 > Total: -1.202047e+01 -3.270962e+02 > Error: 4.770231e-02 1.298056e+00 < Atom coordinates: 0 C 1.676243e-05 3.778557e-02 -1.088038e-06 8.870295e-06 1.999526e-02 -5.757648e-07 < Atom coordinates: 1 C 2.822855e+00 -2.834036e-02 3.779709e-03 1.493790e+00 -1.499707e-02 2.000136e-03 < Atom coordinates: 2 H -6.614569e-01 1.967454e+00 1.886872e-03 -3.500279e-01 1.041132e+00 9.984898e-04 < Atom coordinates: 3 H -6.956358e-01 -9.835848e-01 -1.738524e+00 -3.681146e-01 -5.204907e-01 -9.199870e-01 < Atom coordinates: 4 H -6.992314e-01 -9.841622e-01 1.703764e+00 -3.700173e-01 -5.207962e-01 9.015933e-01 < Atom coordinates: 5 H 3.499624e+00 9.826550e-01 -1.702080e+00 1.851921e+00 5.199986e-01 -9.007017e-01 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom coordinates: 7 H 3.514933e+00 -1.965544e+00 1.614915e-07 1.860022e+00 -1.040121e+00 8.545763e-08 > Atom coordinates: 0 C -2.719970e-05 3.779761e-02 -1.405551e-05 -1.439346e-05 2.000163e-02 -7.437856e-06 > Atom coordinates: 1 C 2.822886e+00 -2.835574e-02 3.794926e-03 1.493807e+00 -1.500521e-02 2.008188e-03 > Atom coordinates: 2 H -6.614071e-01 1.967436e+00 1.900853e-03 -3.500016e-01 1.041122e+00 1.005888e-03 > Atom coordinates: 3 H -6.956118e-01 -9.835744e-01 -1.738481e+00 -3.681019e-01 -5.204851e-01 -9.199644e-01 > Atom coordinates: 4 H -6.991400e-01 -9.841350e-01 1.703717e+00 -3.699690e-01 -5.207818e-01 9.015680e-01 > Atom coordinates: 5 H 3.499681e+00 9.826702e-01 -1.702096e+00 1.851951e+00 5.200066e-01 -9.007105e-01 > Atom coordinates: 6 H 3.458210e+00 9.902080e-01 1.719635e+00 1.830006e+00 5.239955e-01 9.099918e-01 > Atom coordinates: 7 H 3.514904e+00 -1.965532e+00 5.229868e-07 1.860007e+00 -1.040115e+00 2.767527e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965584e-04 7.459748e-01 2.121215e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965581e-04 7.459748e-01 2.121215e-03 5.273558e-04 < Atom momenta: 0 C 2.130141e-03 -1.137911e-03 -1.383290e-04 1.774912e-01 -9.481497e-02 -1.152608e-02 < Atom momenta: 1 C -2.306379e-03 7.030008e-04 3.263613e-05 -1.921760e-01 5.857662e-02 2.719362e-03 < Atom momenta: 2 H -5.627285e-04 6.426568e-04 -3.039355e-05 -4.688861e-02 5.354853e-02 -2.532503e-03 < Atom momenta: 3 H -2.939319e-04 1.879853e-04 2.612103e-04 -2.449149e-02 1.566363e-02 2.176501e-02 < Atom momenta: 4 H -3.493794e-04 7.705547e-05 -1.358250e-04 -2.911158e-02 6.420546e-03 -1.131744e-02 < Atom momenta: 5 H 4.244568e-04 -2.815269e-05 -3.479312e-05 3.536731e-02 -2.345786e-03 -2.899091e-03 < Atom momenta: 6 H 5.103649e-04 -2.305229e-05 4.378704e-05 4.252549e-02 -1.920802e-03 3.648498e-03 < Atom momenta: 7 H 4.474557e-04 -4.215820e-04 1.707165e-06 3.728366e-02 -3.512776e-02 1.422473e-04 > Atom momenta: 0 C -6.629235e-04 -3.727548e-04 -9.628359e-04 -5.523723e-02 -3.105930e-02 -8.022704e-02 > Atom momenta: 1 C -3.503965e-04 -2.739849e-04 9.994845e-04 -2.919633e-02 -2.282944e-02 8.328073e-02 > Atom momenta: 2 H -2.972897e-04 5.438834e-04 4.431315e-05 -2.477127e-02 4.531837e-02 3.692335e-03 > Atom momenta: 3 H -1.658393e-04 2.437698e-04 4.893070e-04 -1.381834e-02 2.031180e-02 4.077086e-02 > Atom momenta: 4 H 1.373556e-04 2.218445e-04 -3.896759e-04 1.144497e-02 1.848491e-02 -3.246924e-02 > Atom momenta: 5 H 7.294724e-04 5.279826e-05 -1.236017e-04 6.078233e-02 4.399346e-03 -1.029895e-02 > Atom momenta: 6 H 3.143904e-04 -5.699874e-05 -6.046365e-05 2.619617e-02 -4.749345e-03 -5.038054e-03 > Atom momenta: 7 H 2.952307e-04 -3.585575e-04 3.472679e-06 2.459971e-02 -2.987634e-02 2.893564e-04 < Energy of MO: 0 occ -1.296584e+00 -3.528214e+01 < Energy of MO: 1 occ -8.489785e-01 -2.310207e+01 < Energy of MO: 2 occ -5.677395e-01 -1.544910e+01 < Energy of MO: 3 occ -5.624167e-01 -1.530426e+01 < Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 < Energy of MO: 5 occ -4.380896e-01 -1.192112e+01 < Energy of MO: 6 occ -4.317444e-01 -1.174846e+01 < Energy of MO: 7 unocc 1.407259e-01 3.829378e+00 < Energy of MO: 8 unocc 1.509294e-01 4.107032e+00 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 < Energy of MO: 13 unocc 1.963503e-01 5.343007e+00 > Energy of MO: 0 occ -1.296590e+00 -3.528228e+01 > Energy of MO: 1 occ -8.489925e-01 -2.310245e+01 > Energy of MO: 2 occ -5.677468e-01 -1.544930e+01 > Energy of MO: 3 occ -5.624174e-01 -1.530428e+01 > Energy of MO: 4 occ -4.997206e-01 -1.359820e+01 > Energy of MO: 5 occ -4.381045e-01 -1.192153e+01 > Energy of MO: 6 occ -4.317553e-01 -1.174875e+01 > Energy of MO: 7 unocc 1.407273e-01 3.829415e+00 > Energy of MO: 8 unocc 1.509309e-01 4.107072e+00 > Energy of MO: 9 unocc 1.615531e-01 4.396120e+00 > Energy of MO: 10 unocc 1.659155e-01 4.514828e+00 > Energy of MO: 11 unocc 1.792964e-01 4.878942e+00 > Energy of MO: 12 unocc 1.903721e-01 5.180331e+00 > Energy of MO: 13 unocc 1.963559e-01 5.343158e+00 < Electronic energy(SCF): -1.229907e+01 -3.346775e+02 > Electronic energy(SCF): -1.229908e+01 -3.346776e+02 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.185243e+01 5.946397e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): -1.940624e-02 -3.361130e-02 -1.479329e-02 4.153508e-02 -4.932575e-02 -8.543142e-02 -3.760081e-02 1.055717e-01 < Electronic Dipole moment(SCF): 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 > Electronic Dipole moment(SCF): 8.099439e-03 -2.237631e-02 -6.370477e-04 2.380558e-02 2.058673e-02 -5.687491e-02 -1.619214e-03 6.050777e-02 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865717e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.750568e-02 -1.123499e-02 -1.415624e-02 3.291180e-02 -6.991247e-02 -2.855651e-02 -3.598159e-02 8.365347e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685555e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257870e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698874e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685680e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258387e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741486e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819956e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837903e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849310e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338501e-02 < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681947e-01 (6 -> 8) < Excitation energies: 5 2.945372e-01 8.014828e+00 8.257187e-01 (5 -> 8) < Excitation energies: 6 3.063544e-01 8.336395e+00 5.971178e-01 (5 -> 13) < Excitation energies: 7 3.213123e-01 8.743422e+00 9.390053e-01 (4 -> 7) < Excitation energies: 8 3.312427e-01 9.013646e+00 7.350537e-01 (6 -> 10) < Excitation energies: 9 3.371201e-01 9.173578e+00 7.246682e-01 (6 -> 11) < Excitation energies: 10 3.403750e-01 9.262150e+00 8.914198e-01 (5 -> 11) < Excitation energies: 11 3.507015e-01 9.543151e+00 6.573620e-01 (5 -> 10) < Excitation energies: 12 3.544556e-01 9.645305e+00 -6.198242e-01 (5 -> 9) < Excitation energies: 13 3.573097e-01 9.722970e+00 7.044882e-01 (5 -> 12) < Excitation energies: 14 3.660112e-01 9.959752e+00 6.200020e-01 (6 -> 12) < Excitation energies: 15 3.672363e-01 9.993088e+00 6.637290e-01 (6 -> 13) < Excitation energies: 16 3.991812e-01 1.086236e+01 9.032562e-01 (4 -> 8) < Excitation energies: 17 4.017519e-01 1.093231e+01 9.525472e-01 (4 -> 9) < Excitation energies: 18 4.075193e-01 1.108925e+01 9.359244e-01 (4 -> 10) < Excitation energies: 19 4.146133e-01 1.128229e+01 9.605911e-01 (4 -> 12) < Excitation energies: 20 4.178604e-01 1.137065e+01 8.660333e-01 (4 -> 13) < Excitation energies: 21 4.190026e-01 1.140173e+01 8.263200e-01 (4 -> 11) < Excitation energies: 22 4.282027e-01 1.165208e+01 8.721074e-01 (3 -> 7) < Excitation energies: 23 4.341236e-01 1.181320e+01 8.508907e-01 (2 -> 7) < Excitation energies: 24 4.744128e-01 1.290953e+01 8.918895e-01 (3 -> 8) < Excitation energies: 25 4.770034e-01 1.298003e+01 8.698086e-01 (3 -> 9) < Excitation energies: 26 4.806668e-01 1.307971e+01 8.767848e-01 (2 -> 8) < Excitation energies: 27 4.827368e-01 1.313604e+01 8.720995e-01 (3 -> 10) < Excitation energies: 28 4.852530e-01 1.320451e+01 8.752238e-01 (2 -> 9) < Excitation energies: 29 4.895217e-01 1.332067e+01 8.844430e-01 (2 -> 10) < Excitation energies: 30 4.944534e-01 1.345487e+01 -8.751106e-01 (3 -> 11) < Excitation energies: 31 4.970253e-01 1.352485e+01 7.245360e-01 (3 -> 12) < Excitation energies: 32 4.978424e-01 1.354709e+01 8.229300e-01 (2 -> 11) < Excitation energies: 33 5.073056e-01 1.380460e+01 -7.406315e-01 (2 -> 12) < Excitation energies: 34 5.152321e-01 1.402029e+01 7.098775e-01 (3 -> 13) < Excitation energies: 35 5.155162e-01 1.402802e+01 -7.847859e-01 (2 -> 13) < Excitation energies: 36 7.253980e-01 1.973924e+01 9.894197e-01 (1 -> 7) < Excitation energies: 37 7.454574e-01 2.028509e+01 9.789488e-01 (1 -> 8) < Excitation energies: 38 7.498391e-01 2.040432e+01 9.842736e-01 (1 -> 9) < Excitation energies: 39 7.530932e-01 2.049287e+01 9.709712e-01 (1 -> 10) < Excitation energies: 40 7.742339e-01 2.106814e+01 9.737889e-01 (1 -> 11) < Excitation energies: 41 7.770344e-01 2.114435e+01 9.848210e-01 (1 -> 12) < Excitation energies: 42 7.811111e-01 2.125529e+01 9.831544e-01 (1 -> 13) < Excitation energies: 43 1.131939e+00 3.080187e+01 9.018887e-01 (0 -> 7) < Excitation energies: 44 1.188843e+00 3.235032e+01 9.883774e-01 (0 -> 8) < Excitation energies: 45 1.193221e+00 3.246946e+01 9.914974e-01 (0 -> 9) < Excitation energies: 46 1.196963e+00 3.257128e+01 9.813935e-01 (0 -> 10) < Excitation energies: 47 1.206716e+00 3.283668e+01 9.124442e-01 (0 -> 11) < Excitation energies: 48 1.218146e+00 3.314772e+01 9.936675e-01 (0 -> 12) < Excitation energies: 49 1.223462e+00 3.329237e+01 9.936162e-01 (0 -> 13) > Excitation energies: 1 2.786004e-01 7.581164e+00 -6.390986e-01 (6 -> 9) > Excitation energies: 2 2.791943e-01 7.597324e+00 9.100334e-01 (6 -> 7) > Excitation energies: 3 2.837519e-01 7.721343e+00 9.016984e-01 (5 -> 7) > Excitation energies: 4 2.901129e-01 7.894438e+00 8.681745e-01 (6 -> 8) > Excitation energies: 5 2.945458e-01 8.015065e+00 8.256622e-01 (5 -> 8) > Excitation energies: 6 3.063577e-01 8.336485e+00 5.971024e-01 (5 -> 13) > Excitation energies: 7 3.212993e-01 8.743069e+00 9.390504e-01 (4 -> 7) > Excitation energies: 8 3.312510e-01 9.013870e+00 7.349265e-01 (6 -> 10) > Excitation energies: 9 3.371308e-01 9.173869e+00 7.239515e-01 (6 -> 11) > Excitation energies: 10 3.403770e-01 9.262205e+00 8.913128e-01 (5 -> 11) > Excitation energies: 11 3.507211e-01 9.543683e+00 6.576880e-01 (5 -> 10) > Excitation energies: 12 3.544759e-01 9.645858e+00 -6.201350e-01 (5 -> 9) > Excitation energies: 13 3.573234e-01 9.723341e+00 7.045053e-01 (5 -> 12) > Excitation energies: 14 3.660239e-01 9.960097e+00 6.201566e-01 (6 -> 12) > Excitation energies: 15 3.672492e-01 9.993438e+00 6.638908e-01 (6 -> 13) > Excitation energies: 16 3.991712e-01 1.086209e+01 9.032277e-01 (4 -> 8) > Excitation energies: 17 4.017441e-01 1.093210e+01 9.525263e-01 (4 -> 9) > Excitation energies: 18 4.075133e-01 1.108909e+01 9.358379e-01 (4 -> 10) > Excitation energies: 19 4.145998e-01 1.128193e+01 9.606086e-01 (4 -> 12) > Excitation energies: 20 4.178505e-01 1.137038e+01 8.659228e-01 (4 -> 13) > Excitation energies: 21 4.189885e-01 1.140135e+01 8.261279e-01 (4 -> 11) > Excitation energies: 22 4.281987e-01 1.165197e+01 8.721874e-01 (3 -> 7) > Excitation energies: 23 4.341253e-01 1.181324e+01 8.509928e-01 (2 -> 7) > Excitation energies: 24 4.744168e-01 1.290964e+01 8.919022e-01 (3 -> 8) > Excitation energies: 25 4.770149e-01 1.298034e+01 8.698278e-01 (3 -> 9) > Excitation energies: 26 4.806759e-01 1.307996e+01 8.767843e-01 (2 -> 8) > Excitation energies: 27 4.827473e-01 1.313633e+01 8.724547e-01 (3 -> 10) > Excitation energies: 28 4.852676e-01 1.320491e+01 8.755563e-01 (2 -> 9) > Excitation energies: 29 4.895381e-01 1.332112e+01 8.844996e-01 (2 -> 10) > Excitation energies: 30 4.944560e-01 1.345494e+01 -8.750942e-01 (3 -> 11) > Excitation energies: 31 4.970325e-01 1.352505e+01 7.248657e-01 (3 -> 12) > Excitation energies: 32 4.978487e-01 1.354726e+01 8.232040e-01 (2 -> 11) > Excitation energies: 33 5.073144e-01 1.380484e+01 -7.405053e-01 (2 -> 12) > Excitation energies: 34 5.152411e-01 1.402054e+01 7.111141e-01 (3 -> 13) > Excitation energies: 35 5.155254e-01 1.402827e+01 -7.865842e-01 (2 -> 13) > Excitation energies: 36 7.254111e-01 1.973960e+01 9.894311e-01 (1 -> 7) > Excitation energies: 37 7.454706e-01 2.028545e+01 9.789568e-01 (1 -> 8) > Excitation energies: 38 7.498605e-01 2.040491e+01 9.842797e-01 (1 -> 9) > Excitation energies: 39 7.531154e-01 2.049348e+01 9.709141e-01 (1 -> 10) > Excitation energies: 40 7.742401e-01 2.106831e+01 9.737317e-01 (1 -> 11) > Excitation energies: 41 7.770476e-01 2.114471e+01 9.848209e-01 (1 -> 12) > Excitation energies: 42 7.811277e-01 2.125574e+01 9.831556e-01 (1 -> 13) > Excitation energies: 43 1.131943e+00 3.080197e+01 9.019620e-01 (0 -> 7) > Excitation energies: 44 1.188849e+00 3.235050e+01 9.883951e-01 (0 -> 8) > Excitation energies: 45 1.193235e+00 3.246984e+01 9.915049e-01 (0 -> 9) > Excitation energies: 46 1.196977e+00 3.257166e+01 9.813754e-01 (0 -> 10) > Excitation energies: 47 1.206722e+00 3.283684e+01 9.125171e-01 (0 -> 11) > Excitation energies: 48 1.218154e+00 3.314793e+01 9.936700e-01 (0 -> 12) > Excitation energies: 49 1.223473e+00 3.329266e+01 9.936150e-01 (0 -> 13) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958816e-02 -2.156835e-02 3.898640e-03 2.939539e-02 -4.978814e-02 -5.482129e-02 9.909355e-03 7.471565e-02 < Total dipole moment: 2 -7.365219e-03 -3.598727e-02 -1.058441e-02 3.822773e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070208e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078143e-01 -1.527871e-01 -1.004111e-01 2.122504e-01 < Total dipole moment: 5 -2.845046e-03 -5.839406e-02 -4.278047e-02 7.244397e-02 -7.231388e-03 -1.484229e-01 -1.087371e-01 1.841342e-01 < Total dipole moment: 6 4.770146e-03 -2.529304e-02 -1.307765e-02 2.887070e-02 1.212450e-02 -6.428851e-02 -3.324008e-02 7.338201e-02 < Total dipole moment: 7 -6.487553e-02 -5.235488e-02 -2.662117e-02 8.751317e-02 -1.648972e-01 -1.330729e-01 -6.766429e-02 2.224363e-01 < Total dipole moment: 8 2.782823e-02 -9.063729e-03 -4.531207e-03 2.961576e-02 7.073232e-02 -2.303771e-02 -1.151718e-02 7.527577e-02 < Total dipole moment: 9 -1.538732e-02 -3.273327e-02 6.218167e-03 3.670017e-02 -3.911067e-02 -8.319970e-02 1.580501e-02 9.328254e-02 < Total dipole moment: 10 -3.107337e-02 -3.280324e-02 -1.592771e-02 4.790928e-02 -7.898065e-02 -8.337754e-02 -4.048422e-02 1.217733e-01 < Total dipole moment: 11 -1.974325e-02 -1.384920e-02 2.835965e-03 2.428248e-02 -5.018235e-02 -3.520116e-02 7.208305e-03 6.171993e-02 < Total dipole moment: 12 -1.769172e-02 -2.057073e-02 7.400897e-03 2.812339e-02 -4.496788e-02 -5.228558e-02 1.881121e-02 7.148254e-02 < Total dipole moment: 13 2.141571e-02 -1.051993e-02 1.859213e-03 2.393236e-02 5.443330e-02 -2.673900e-02 4.725650e-03 6.083001e-02 < Total dipole moment: 14 2.363610e-02 -1.962596e-02 -8.867807e-03 3.197626e-02 6.007699e-02 -4.988422e-02 -2.253972e-02 8.127557e-02 < Total dipole moment: 15 2.885582e-02 -1.747701e-02 -4.335066e-03 3.401318e-02 7.334418e-02 -4.442213e-02 -1.101864e-02 8.645291e-02 < Total dipole moment: 16 1.440981e-03 -7.591044e-02 -5.734396e-02 9.514621e-02 3.662609e-03 -1.929451e-01 -1.457538e-01 2.418376e-01 < Total dipole moment: 17 -9.282077e-02 -5.479511e-02 1.627171e-02 1.090090e-01 -2.359269e-01 -1.392753e-01 4.135858e-02 2.770734e-01 < Total dipole moment: 18 6.358834e-03 -8.385722e-03 -3.000470e-02 3.179681e-02 1.616255e-02 -2.131438e-02 -7.626436e-02 8.081945e-02 < Total dipole moment: 19 3.446367e-02 -2.583802e-02 -8.543941e-03 4.391295e-02 8.759793e-02 -6.567372e-02 -2.171654e-02 1.116156e-01 < Total dipole moment: 20 -3.429324e-02 -2.998172e-02 -1.710527e-02 4.865717e-02 -8.716474e-02 -7.620596e-02 -4.347727e-02 1.236742e-01 < Total dipole moment: 21 -2.878263e-02 -4.025198e-02 -1.701884e-02 5.232879e-02 -7.315815e-02 -1.023103e-01 -4.325758e-02 1.330065e-01 < Total dipole moment: 22 -9.876215e-02 -5.758135e-02 -1.461269e-02 1.152524e-01 -2.510284e-01 -1.463572e-01 -3.714175e-02 2.929423e-01 < Total dipole moment: 23 -5.238777e-02 -2.932385e-02 -2.788594e-02 6.619662e-02 -1.331565e-01 -7.453380e-02 -7.087899e-02 1.682551e-01 < Total dipole moment: 24 -3.369736e-02 -8.230723e-02 -4.694673e-02 1.005683e-01 -8.565015e-02 -2.092042e-01 -1.193267e-01 2.556192e-01 < Total dipole moment: 25 -1.035902e-01 -5.067853e-02 2.065755e-02 1.171579e-01 -2.633000e-01 -1.288120e-01 5.250626e-02 2.977857e-01 < Total dipole moment: 26 -1.846142e-03 -5.873626e-02 -5.758130e-02 8.227370e-02 -4.692427e-03 -1.492927e-01 -1.463571e-01 2.091189e-01 < Total dipole moment: 27 -3.655048e-02 -1.677601e-02 -1.537512e-02 4.305539e-02 -9.290208e-02 -4.264038e-02 -3.907967e-02 1.094359e-01 < Total dipole moment: 28 -7.657884e-02 -3.151890e-02 9.219657e-03 8.332324e-02 -1.946440e-01 -8.011306e-02 2.343404e-02 2.117866e-01 < Total dipole moment: 29 -5.305645e-03 6.616895e-03 -2.606516e-02 2.741032e-02 -1.348561e-02 1.681847e-02 -6.625104e-02 6.967010e-02 < Total dipole moment: 30 -7.128925e-02 -5.242545e-02 -9.037254e-03 8.895087e-02 -1.811992e-01 -1.332522e-01 -2.297041e-02 2.260906e-01 < Total dipole moment: 31 -1.560235e-02 -2.682663e-02 -7.033064e-03 3.182084e-02 -3.965723e-02 -6.818651e-02 -1.787627e-02 8.088051e-02 < Total dipole moment: 32 -2.334065e-02 -2.733220e-02 -2.179070e-02 4.203177e-02 -5.932603e-02 -6.947154e-02 -5.538644e-02 1.068341e-01 < Total dipole moment: 33 -8.708562e-03 -1.576786e-02 -7.486922e-03 1.950688e-02 -2.213496e-02 -4.007791e-02 -1.902986e-02 4.958156e-02 < Total dipole moment: 34 -2.954722e-02 -2.213886e-02 -8.551177e-03 3.789842e-02 -7.510156e-02 -5.627139e-02 -2.173493e-02 9.632819e-02 < Total dipole moment: 35 -2.114706e-02 -1.305112e-02 -1.385077e-02 2.844950e-02 -5.375048e-02 -3.317264e-02 -3.520515e-02 7.231142e-02 < Total dipole moment: 36 -3.977668e-02 -5.017798e-02 -2.308776e-02 6.806657e-02 -1.011022e-01 -1.275397e-01 -5.868325e-02 1.730080e-01 < Total dipole moment: 37 3.104471e-02 -8.301463e-02 -6.247087e-02 1.084334e-01 7.890779e-02 -2.110022e-01 -1.587851e-01 2.756104e-01 < Total dipole moment: 38 -6.970105e-02 -5.156119e-02 2.315146e-02 8.973730e-02 -1.771624e-01 -1.310555e-01 5.884515e-02 2.280895e-01 < Total dipole moment: 39 3.996087e-02 -1.377337e-03 -2.601083e-02 4.770043e-02 1.015704e-01 -3.500841e-03 -6.611294e-02 1.212424e-01 < Total dipole moment: 40 3.925067e-03 -4.040841e-02 -1.356510e-02 4.280488e-02 9.976527e-03 -1.027079e-01 -3.447906e-02 1.087992e-01 < Total dipole moment: 41 6.902065e-02 -2.014266e-02 -3.042116e-03 7.196410e-02 1.754330e-01 -5.119756e-02 -7.732290e-03 1.829145e-01 < Total dipole moment: 42 -4.415389e-03 -2.311685e-02 -1.088343e-02 2.592939e-02 -1.122280e-02 -5.875718e-02 -2.766293e-02 6.590596e-02 < Total dipole moment: 43 -8.582089e-02 -7.414306e-02 -3.345777e-02 1.182448e-01 -2.181350e-01 -1.884529e-01 -8.504118e-02 3.005484e-01 < Total dipole moment: 44 -2.010024e-02 -1.099356e-01 -7.559905e-02 1.349262e-01 -5.108972e-02 -2.794284e-01 -1.921537e-01 3.429481e-01 < Total dipole moment: 45 -1.240838e-01 -7.811454e-02 1.158719e-02 1.470814e-01 -3.153896e-01 -1.985474e-01 2.945171e-02 3.738436e-01 < Total dipole moment: 46 -1.215262e-02 -2.698530e-02 -3.879722e-02 4.879669e-02 -3.088887e-02 -6.858981e-02 -9.861271e-02 1.240288e-01 < Total dipole moment: 47 -5.590902e-02 -6.887320e-02 -2.692310e-02 9.270485e-02 -1.421066e-01 -1.750583e-01 -6.843170e-02 2.356323e-01 < Total dipole moment: 48 1.818691e-02 -4.583722e-02 -1.530249e-02 5.163313e-02 4.622651e-02 -1.165066e-01 -3.889505e-02 1.312384e-01 < Total dipole moment: 49 -5.747225e-02 -4.929606e-02 -2.269023e-02 7.904434e-02 -1.460799e-01 -1.252981e-01 -5.767282e-02 2.009107e-01 > Total dipole moment: 0 -1.940624e-02 -3.361130e-02 -1.479329e-02 4.153508e-02 -4.932575e-02 -8.543142e-02 -3.760081e-02 1.055717e-01 > Total dipole moment: 1 -1.937411e-02 -2.154840e-02 3.832919e-03 2.922980e-02 -4.924409e-02 -5.477058e-02 9.742311e-03 7.429475e-02 > Total dipole moment: 2 -7.080006e-03 -3.594115e-02 -1.070988e-02 3.816535e-02 -1.799558e-02 -9.135330e-02 -2.722181e-02 9.700667e-02 > Total dipole moment: 3 -6.785598e-02 -3.930815e-02 -2.073704e-02 8.111467e-02 -1.724727e-01 -9.991138e-02 -5.270831e-02 2.061730e-01 > Total dipole moment: 4 4.227438e-02 -5.996165e-02 -3.975113e-02 8.344264e-02 1.074508e-01 -1.524073e-01 -1.010373e-01 2.120901e-01 > Total dipole moment: 5 -2.898243e-03 -5.822003e-02 -4.298800e-02 7.242887e-02 -7.366601e-03 -1.479806e-01 -1.092646e-01 1.840959e-01 > Total dipole moment: 6 4.739434e-03 -2.524993e-02 -1.318685e-02 2.887757e-02 1.204644e-02 -6.417893e-02 -3.351764e-02 7.339948e-02 > Total dipole moment: 7 -6.436909e-02 -5.225238e-02 -2.677640e-02 8.712443e-02 -1.636100e-01 -1.328123e-01 -6.805884e-02 2.214483e-01 > Total dipole moment: 8 2.804379e-02 -9.119580e-03 -4.675855e-03 2.985773e-02 7.128021e-02 -2.317966e-02 -1.188484e-02 7.589080e-02 > Total dipole moment: 9 -1.535353e-02 -3.265488e-02 6.181996e-03 3.660996e-02 -3.902479e-02 -8.300044e-02 1.571307e-02 9.305325e-02 > Total dipole moment: 10 -3.097720e-02 -3.271884e-02 -1.604671e-02 4.782893e-02 -7.873621e-02 -8.316300e-02 -4.078669e-02 1.215690e-01 > Total dipole moment: 11 -1.950323e-02 -1.385497e-02 2.771561e-03 2.408356e-02 -4.957229e-02 -3.521583e-02 7.044608e-03 6.121432e-02 > Total dipole moment: 12 -1.752806e-02 -2.057314e-02 7.358874e-03 2.801142e-02 -4.455188e-02 -5.229171e-02 1.870440e-02 7.119795e-02 > Total dipole moment: 13 2.132085e-02 -1.051039e-02 1.825883e-03 2.384074e-02 5.419221e-02 -2.671476e-02 4.640932e-03 6.059714e-02 > Total dipole moment: 14 2.352128e-02 -1.959043e-02 -8.951296e-03 3.189297e-02 5.978515e-02 -4.979393e-02 -2.275193e-02 8.106386e-02 > Total dipole moment: 15 2.872376e-02 -1.744869e-02 -4.407145e-03 3.389593e-02 7.300853e-02 -4.435015e-02 -1.120185e-02 8.615488e-02 > Total dipole moment: 16 1.391301e-03 -7.570690e-02 -5.762393e-02 9.515245e-02 3.536336e-03 -1.924278e-01 -1.464655e-01 2.418534e-01 > Total dipole moment: 17 -9.233735e-02 -5.467555e-02 1.626463e-02 1.085363e-01 -2.346982e-01 -1.389714e-01 4.134057e-02 2.758719e-01 > Total dipole moment: 18 6.636837e-03 -8.472218e-03 -3.018643e-02 3.204757e-02 1.686916e-02 -2.153423e-02 -7.672628e-02 8.145682e-02 > Total dipole moment: 19 3.444162e-02 -2.582514e-02 -8.605278e-03 4.390004e-02 8.754188e-02 -6.564096e-02 -2.187244e-02 1.115828e-01 > Total dipole moment: 20 -3.414144e-02 -2.991586e-02 -1.721355e-02 4.854794e-02 -8.677890e-02 -7.603855e-02 -4.375250e-02 1.233966e-01 > Total dipole moment: 21 -2.856868e-02 -4.017450e-02 -1.714986e-02 5.219461e-02 -7.261436e-02 -1.021134e-01 -4.359060e-02 1.326655e-01 > Total dipole moment: 22 -9.812799e-02 -5.745466e-02 -1.473176e-02 1.146611e-01 -2.494165e-01 -1.460352e-01 -3.744440e-02 2.914395e-01 > Total dipole moment: 23 -5.189329e-02 -2.926672e-02 -2.804247e-02 6.584705e-02 -1.318996e-01 -7.438858e-02 -7.127687e-02 1.673665e-01 > Total dipole moment: 24 -3.352060e-02 -8.208677e-02 -4.721118e-02 1.004528e-01 -8.520089e-02 -2.086438e-01 -1.199989e-01 2.553256e-01 > Total dipole moment: 25 -1.030374e-01 -5.056780e-02 2.066871e-02 1.166233e-01 -2.618949e-01 -1.285305e-01 5.253464e-02 2.964269e-01 > Total dipole moment: 26 -1.776238e-03 -5.857304e-02 -5.786148e-02 8.235233e-02 -4.514748e-03 -1.488778e-01 -1.470692e-01 2.093188e-01 > Total dipole moment: 27 -3.605008e-02 -1.680257e-02 -1.554029e-02 4.270170e-02 -9.163018e-02 -4.270789e-02 -3.949948e-02 1.085369e-01 > Total dipole moment: 28 -7.612594e-02 -3.146904e-02 9.220669e-03 8.288836e-02 -1.934929e-01 -7.998634e-02 2.343661e-02 2.106812e-01 > Total dipole moment: 29 -4.923431e-03 6.526897e-03 -2.623163e-02 2.747615e-02 -1.251412e-02 1.658972e-02 -6.667416e-02 6.983742e-02 > Total dipole moment: 30 -7.086795e-02 -5.230957e-02 -9.146374e-03 8.855627e-02 -1.801284e-01 -1.329577e-01 -2.324777e-02 2.250876e-01 > Total dipole moment: 31 -1.541578e-02 -2.679083e-02 -7.087551e-03 3.171164e-02 -3.918300e-02 -6.809550e-02 -1.801476e-02 8.060296e-02 > Total dipole moment: 32 -2.309668e-02 -2.728446e-02 -2.194459e-02 4.194597e-02 -5.870592e-02 -6.935021e-02 -5.577761e-02 1.066160e-01 > Total dipole moment: 33 -8.583742e-03 -1.575589e-02 -7.546780e-03 1.946491e-02 -2.181770e-02 -4.004749e-02 -1.918201e-02 4.947487e-02 > Total dipole moment: 34 -2.933442e-02 -2.212231e-02 -8.597295e-03 3.773352e-02 -7.456068e-02 -5.622931e-02 -2.185215e-02 9.590906e-02 > Total dipole moment: 35 -2.097502e-02 -1.298298e-02 -1.396698e-02 2.834759e-02 -5.331320e-02 -3.299945e-02 -3.550053e-02 7.205240e-02 > Total dipole moment: 36 -3.942370e-02 -5.005197e-02 -2.325026e-02 6.782332e-02 -1.002051e-01 -1.272194e-01 -5.909629e-02 1.723897e-01 > Total dipole moment: 37 3.082970e-02 -8.276804e-02 -6.280248e-02 1.083751e-01 7.836130e-02 -2.103754e-01 -1.596280e-01 2.754622e-01 > Total dipole moment: 38 -6.938916e-02 -5.141919e-02 2.315518e-02 8.941449e-02 -1.763697e-01 -1.306946e-01 5.885460e-02 2.272690e-01 > Total dipole moment: 39 4.005404e-02 -1.457952e-03 -2.620040e-02 4.788436e-02 1.018072e-01 -3.705744e-03 -6.659478e-02 1.217099e-01 > Total dipole moment: 40 3.933926e-03 -4.030963e-02 -1.371174e-02 4.275925e-02 9.999046e-03 -1.024569e-01 -3.485178e-02 1.086832e-01 > Total dipole moment: 41 6.877585e-02 -2.011928e-02 -3.101114e-03 7.172531e-02 1.748108e-01 -5.113811e-02 -7.882247e-03 1.823076e-01 > Total dipole moment: 42 -4.496390e-03 -2.303157e-02 -1.098506e-02 2.591027e-02 -1.142868e-02 -5.854041e-02 -2.792125e-02 6.585735e-02 > Total dipole moment: 43 -8.513119e-02 -7.400518e-02 -3.369847e-02 1.177271e-01 -2.163819e-01 -1.881025e-01 -8.565299e-02 2.992325e-01 > Total dipole moment: 44 -1.993691e-02 -1.096684e-01 -7.601588e-02 1.349186e-01 -5.067458e-02 -2.787492e-01 -1.932131e-01 3.429291e-01 > Total dipole moment: 45 -1.233768e-01 -7.795277e-02 1.151209e-02 1.463933e-01 -3.135926e-01 -1.981362e-01 2.926082e-02 3.720947e-01 > Total dipole moment: 46 -1.166182e-02 -2.704771e-02 -3.907158e-02 4.893021e-02 -2.964140e-02 -6.874843e-02 -9.931008e-02 1.243682e-01 > Total dipole moment: 47 -5.546135e-02 -6.875131e-02 -2.714895e-02 9.241087e-02 -1.409687e-01 -1.747484e-01 -6.900576e-02 2.348850e-01 > Total dipole moment: 48 1.832456e-02 -4.579688e-02 -1.544225e-02 5.168759e-02 4.657639e-02 -1.164041e-01 -3.925029e-02 1.313768e-01 > Total dipole moment: 49 -5.716788e-02 -4.919042e-02 -2.287092e-02 7.880954e-02 -1.453063e-01 -1.250296e-01 -5.813208e-02 2.003139e-01 < Electronic dipole moment: 0 8.070073e-03 -2.239958e-02 -5.456486e-04 2.381523e-02 2.051208e-02 -5.693406e-02 -1.386901e-03 6.053228e-02 < Electronic dipole moment: 1 8.074045e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616412e-02 4.582318e-02 5.661700e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545169e-03 3.217533e-02 5.158979e-02 -6.281335e-02 9.010923e-03 8.178154e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490010e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449732e-02 2.264874e-01 < Electronic dipole moment: 5 2.481715e-02 -4.711946e-02 -2.865089e-02 6.047320e-02 6.307893e-02 -1.197657e-01 -7.282330e-02 1.537076e-01 < Electronic dipole moment: 6 3.243235e-02 -1.401844e-02 1.051931e-03 3.534799e-02 8.243482e-02 -3.563134e-02 2.673742e-03 8.984565e-02 < Electronic dipole moment: 7 -3.721333e-02 -4.108028e-02 -1.249159e-02 5.681955e-02 -9.458687e-02 -1.044157e-01 -3.175047e-02 1.444209e-01 < Electronic dipole moment: 8 5.549043e-02 2.210868e-03 9.598374e-03 5.635783e-02 1.410426e-01 5.619468e-03 2.439664e-02 1.432473e-01 < Electronic dipole moment: 9 1.227488e-02 -2.145868e-02 2.034775e-02 3.201841e-02 3.119965e-02 -5.454252e-02 5.171883e-02 8.138269e-02 < Electronic dipole moment: 10 -3.411173e-03 -2.152865e-02 -1.798132e-03 2.187126e-02 -8.670339e-03 -5.472037e-02 -4.570397e-03 5.559120e-02 < Electronic dipole moment: 11 7.918950e-03 -2.574603e-03 1.696555e-02 1.889889e-02 2.012797e-02 -6.543990e-03 4.312213e-02 4.803620e-02 < Electronic dipole moment: 12 9.970481e-03 -9.296128e-03 2.153048e-02 2.548313e-02 2.534244e-02 -2.362841e-02 5.472503e-02 6.477167e-02 < Electronic dipole moment: 13 4.907791e-02 7.546686e-04 1.598879e-02 5.162220e-02 1.247436e-01 1.918177e-03 4.063947e-02 1.312106e-01 < Electronic dipole moment: 14 5.129830e-02 -8.351360e-03 5.261775e-03 5.223933e-02 1.303873e-01 -2.122704e-02 1.337410e-02 1.327791e-01 < Electronic dipole moment: 15 5.651802e-02 -6.202408e-03 9.794515e-03 5.769479e-02 1.436545e-01 -1.576495e-02 2.489518e-02 1.466456e-01 < Electronic dipole moment: 16 2.910318e-02 -6.463584e-02 -4.321438e-02 8.301969e-02 7.397292e-02 -1.642880e-01 -1.098400e-01 2.110151e-01 < Electronic dipole moment: 17 -6.515857e-02 -4.352052e-02 3.040129e-02 8.404709e-02 -1.656166e-01 -1.106181e-01 7.727240e-02 2.136264e-01 < Electronic dipole moment: 18 3.402103e-02 2.888875e-03 -1.587512e-02 3.765363e-02 8.647286e-02 7.342790e-03 -4.035054e-02 9.570600e-02 < Electronic dipole moment: 19 6.212587e-02 -1.456343e-02 5.585640e-03 6.405401e-02 1.579082e-01 -3.701654e-02 1.419728e-02 1.628091e-01 < Electronic dipole moment: 20 -6.631040e-03 -1.870713e-02 -2.975690e-03 2.006943e-02 -1.685443e-02 -4.754878e-02 -7.563452e-03 5.101141e-02 < Electronic dipole moment: 21 -1.120425e-03 -2.897738e-02 -2.889257e-03 2.914261e-02 -2.847836e-03 -7.365317e-02 -7.343761e-03 7.407314e-02 < Electronic dipole moment: 22 -7.109995e-02 -4.630675e-02 -4.831054e-04 8.485135e-02 -1.807181e-01 -1.177001e-01 -1.227932e-03 2.156707e-01 < Electronic dipole moment: 23 -2.472557e-02 -1.804925e-02 -1.375635e-02 3.356139e-02 -6.284615e-02 -4.587663e-02 -3.496517e-02 8.530455e-02 < Electronic dipole moment: 24 -6.035155e-03 -7.103264e-02 -3.281715e-02 7.847945e-02 -1.533984e-02 -1.805470e-01 -8.341289e-02 1.994749e-01 < Electronic dipole moment: 25 -7.592796e-02 -3.940394e-02 3.478713e-02 9.234647e-02 -1.929897e-01 -1.001548e-01 8.842008e-02 2.347214e-01 < Electronic dipole moment: 26 2.581606e-02 -4.746166e-02 -4.345171e-02 6.933347e-02 6.561789e-02 -1.206355e-01 -1.104433e-01 1.762281e-01 < Electronic dipole moment: 27 -8.888282e-03 -5.501416e-03 -1.245541e-03 1.052704e-02 -2.259177e-02 -1.398321e-02 -3.165850e-03 2.675706e-02 < Electronic dipole moment: 28 -4.891664e-02 -2.024430e-02 2.334924e-02 5.786066e-02 -1.243337e-01 -5.145589e-02 5.934786e-02 1.470672e-01 < Electronic dipole moment: 29 2.235656e-02 1.789149e-02 -1.193558e-02 3.102224e-02 5.682471e-02 4.547565e-02 -3.033722e-02 7.885067e-02 < Electronic dipole moment: 30 -4.362705e-02 -4.115085e-02 5.092328e-03 6.018840e-02 -1.108889e-01 -1.045951e-01 1.294341e-02 1.529837e-01 < Electronic dipole moment: 31 1.205985e-02 -1.555204e-02 7.096518e-03 2.092048e-02 3.065308e-02 -3.952934e-02 1.803755e-02 5.317456e-02 < Electronic dipole moment: 32 4.321548e-03 -1.605760e-02 -7.661116e-03 1.830888e-02 1.098428e-02 -4.081437e-02 -1.947262e-02 4.653654e-02 < Electronic dipole moment: 33 1.895364e-02 -4.493262e-03 6.642660e-03 2.058045e-02 4.817535e-02 -1.142074e-02 1.688396e-02 5.231029e-02 < Electronic dipole moment: 34 -1.885020e-03 -1.086427e-02 5.578404e-03 1.235735e-02 -4.791243e-03 -2.761421e-02 1.417889e-02 3.140926e-02 < Electronic dipole moment: 35 6.515138e-03 -1.776521e-03 2.788120e-04 6.758756e-03 1.655983e-02 -4.515468e-03 7.086695e-04 1.717905e-02 < Electronic dipole moment: 36 -1.211448e-02 -3.890338e-02 -8.958180e-03 4.171909e-02 -3.079193e-02 -9.888255e-02 -2.276943e-02 1.060394e-01 < Electronic dipole moment: 37 5.870691e-02 -7.174004e-02 -4.834129e-02 1.045467e-01 1.492181e-01 -1.823450e-01 -1.228713e-01 2.657313e-01 < Electronic dipole moment: 38 -4.203885e-02 -4.028660e-02 3.728104e-02 6.913864e-02 -1.068521e-01 -1.023983e-01 9.475897e-02 1.757329e-01 < Electronic dipole moment: 39 6.762307e-02 9.897261e-03 -1.188125e-02 6.936858e-02 1.718807e-01 2.515633e-02 -3.019912e-02 1.763174e-01 < Electronic dipole moment: 40 3.158727e-02 -2.913381e-02 5.644768e-04 4.297503e-02 8.028684e-02 -7.405077e-02 1.434757e-03 1.092316e-01 < Electronic dipole moment: 41 9.668285e-02 -8.868067e-03 1.108747e-02 9.771975e-02 2.457434e-01 -2.254038e-02 2.818153e-02 2.483789e-01 < Electronic dipole moment: 42 2.324681e-02 -1.184225e-02 3.246149e-03 2.629051e-02 5.908751e-02 -3.010001e-02 8.250891e-03 6.682381e-02 < Electronic dipole moment: 43 -5.815869e-02 -6.286847e-02 -1.932818e-02 8.779781e-02 -1.478247e-01 -1.597957e-01 -4.912735e-02 2.231598e-01 < Electronic dipole moment: 44 7.561964e-03 -9.866098e-02 -6.146947e-02 1.164889e-01 1.922060e-02 -2.507712e-01 -1.562398e-01 2.960853e-01 < Electronic dipole moment: 45 -9.642158e-02 -6.683994e-02 2.571677e-02 1.201085e-01 -2.450793e-01 -1.698902e-01 6.536553e-02 3.052854e-01 < Electronic dipole moment: 46 1.550959e-02 -1.571070e-02 -2.466764e-02 3.310386e-02 3.942144e-02 -3.993264e-02 -6.269889e-02 8.414165e-02 < Electronic dipole moment: 47 -2.824682e-02 -5.759860e-02 -1.279351e-02 6.541526e-02 -7.179627e-02 -1.464011e-01 -3.251787e-02 1.662690e-01 < Electronic dipole moment: 48 4.584911e-02 -3.456262e-02 -1.172904e-03 5.742901e-02 1.165368e-01 -8.784943e-02 -2.981224e-03 1.459700e-01 < Electronic dipole moment: 49 -2.981005e-02 -3.802146e-02 -8.560646e-03 4.906684e-02 -7.576961e-02 -9.664093e-02 -2.175900e-02 1.247155e-01 > Electronic dipole moment: 0 8.099439e-03 -2.237631e-02 -6.370477e-04 2.380558e-02 2.058673e-02 -5.687491e-02 -1.619214e-03 6.050777e-02 > Electronic dipole moment: 1 8.131564e-03 -1.031341e-02 1.798916e-02 2.227327e-02 2.066838e-02 -2.621408e-02 4.572390e-02 5.661303e-02 > Electronic dipole moment: 2 2.042567e-02 -2.470616e-02 3.446363e-03 3.224096e-02 5.191689e-02 -6.279680e-02 8.759783e-03 8.194837e-02 > Electronic dipole moment: 3 -4.035030e-02 -2.807316e-02 -6.580796e-03 4.959391e-02 -1.025603e-01 -7.135487e-02 -1.672672e-02 1.260552e-01 > Electronic dipole moment: 4 6.978006e-02 -4.872666e-02 -2.559488e-02 8.887430e-02 1.773632e-01 -1.238508e-01 -6.505572e-02 2.258960e-01 > Electronic dipole moment: 5 2.460743e-02 -4.698504e-02 -2.883176e-02 6.036879e-02 6.254587e-02 -1.194241e-01 -7.328304e-02 1.534422e-01 > Electronic dipole moment: 6 3.224511e-02 -1.401494e-02 9.693944e-04 3.517251e-02 8.195891e-02 -3.562243e-02 2.463955e-03 8.939962e-02 > Electronic dipole moment: 7 -3.686342e-02 -4.101738e-02 -1.262016e-02 5.657390e-02 -9.369748e-02 -1.042558e-01 -3.207725e-02 1.437965e-01 > Electronic dipole moment: 8 5.554946e-02 2.115412e-03 9.480390e-03 5.639234e-02 1.411927e-01 5.376843e-03 2.409675e-02 1.433351e-01 > Electronic dipole moment: 9 1.215215e-02 -2.141989e-02 2.033824e-02 3.193948e-02 3.088769e-02 -5.444393e-02 5.169466e-02 8.118207e-02 > Electronic dipole moment: 10 -3.471527e-03 -2.148384e-02 -1.890471e-03 2.184447e-02 -8.823742e-03 -5.460650e-02 -4.805098e-03 5.552312e-02 > Electronic dipole moment: 11 8.002443e-03 -2.619981e-03 1.692781e-02 1.890645e-02 2.034019e-02 -6.659328e-03 4.302620e-02 4.805542e-02 > Electronic dipole moment: 12 9.977622e-03 -9.338147e-03 2.151512e-02 2.548832e-02 2.536059e-02 -2.373521e-02 5.468599e-02 6.478485e-02 > Electronic dipole moment: 13 4.882653e-02 7.245974e-04 1.598213e-02 5.138077e-02 1.241047e-01 1.841743e-03 4.062252e-02 1.305969e-01 > Electronic dipole moment: 14 5.102696e-02 -8.355442e-03 5.204948e-03 5.196783e-02 1.296976e-01 -2.123742e-02 1.322966e-02 1.320891e-01 > Electronic dipole moment: 15 5.622944e-02 -6.213694e-03 9.749099e-03 5.740561e-02 1.429210e-01 -1.579364e-02 2.477974e-02 1.459105e-01 > Electronic dipole moment: 16 2.889698e-02 -6.447191e-02 -4.346769e-02 8.295241e-02 7.344881e-02 -1.638713e-01 -1.104839e-01 2.108440e-01 > Electronic dipole moment: 17 -6.483167e-02 -4.344056e-02 3.042087e-02 8.375952e-02 -1.647857e-01 -1.104149e-01 7.732216e-02 2.128955e-01 > Electronic dipole moment: 18 3.414251e-02 2.762774e-03 -1.603019e-02 3.781946e-02 8.678163e-02 7.022273e-03 -4.074469e-02 9.612749e-02 > Electronic dipole moment: 19 6.194729e-02 -1.459015e-02 5.550967e-03 6.388390e-02 1.574543e-01 -3.708446e-02 1.410915e-02 1.623767e-01 > Electronic dipole moment: 20 -6.635760e-03 -1.868087e-02 -3.057308e-03 2.005879e-02 -1.686642e-02 -4.748204e-02 -7.770904e-03 5.098438e-02 > Electronic dipole moment: 21 -1.063004e-03 -2.893950e-02 -2.993612e-03 2.911334e-02 -2.701888e-03 -7.355689e-02 -7.609004e-03 7.399874e-02 > Electronic dipole moment: 22 -7.062232e-02 -4.621966e-02 -5.755125e-04 8.440438e-02 -1.795041e-01 -1.174787e-01 -1.462807e-03 2.145346e-01 > Electronic dipole moment: 23 -2.438761e-02 -1.803172e-02 -1.388623e-02 3.335755e-02 -6.198714e-02 -4.583208e-02 -3.529528e-02 8.478645e-02 > Electronic dipole moment: 24 -6.014927e-03 -7.085178e-02 -3.305494e-02 7.841418e-02 -1.528842e-02 -1.800873e-01 -8.401729e-02 1.993090e-01 > Electronic dipole moment: 25 -7.553169e-02 -3.933281e-02 3.482496e-02 9.200480e-02 -1.919824e-01 -9.997404e-02 8.851623e-02 2.338529e-01 > Electronic dipole moment: 26 2.572944e-02 -4.733805e-02 -4.370523e-02 6.937609e-02 6.539772e-02 -1.203213e-01 -1.110876e-01 1.763365e-01 > Electronic dipole moment: 27 -8.544404e-03 -5.567580e-03 -1.384042e-03 1.029176e-02 -2.171771e-02 -1.415138e-02 -3.517885e-03 2.615905e-02 > Electronic dipole moment: 28 -4.862026e-02 -2.023405e-02 2.337691e-02 5.761793e-02 -1.235804e-01 -5.142983e-02 5.941820e-02 1.464502e-01 > Electronic dipole moment: 29 2.258225e-02 1.776189e-02 -1.207538e-02 3.116500e-02 5.739836e-02 4.514623e-02 -3.069257e-02 7.921355e-02 > Electronic dipole moment: 30 -4.336227e-02 -4.107458e-02 5.009870e-03 5.993752e-02 -1.102159e-01 -1.044012e-01 1.273382e-02 1.523460e-01 > Electronic dipole moment: 31 1.208990e-02 -1.555583e-02 7.068693e-03 2.093122e-02 3.072947e-02 -3.953899e-02 1.796683e-02 5.320187e-02 > Electronic dipole moment: 32 4.408995e-03 -1.604947e-02 -7.788350e-03 1.837616e-02 1.120655e-02 -4.079370e-02 -1.979602e-02 4.670755e-02 > Electronic dipole moment: 33 1.892194e-02 -4.520900e-03 6.609464e-03 2.054661e-02 4.809477e-02 -1.149098e-02 1.679959e-02 5.222429e-02 > Electronic dipole moment: 34 -1.828747e-03 -1.088732e-02 5.558949e-03 1.236042e-02 -4.648212e-03 -2.767281e-02 1.412944e-02 3.141705e-02 > Electronic dipole moment: 35 6.530655e-03 -1.747990e-03 1.892639e-04 6.763191e-03 1.659927e-02 -4.442948e-03 4.810610e-04 1.719032e-02 > Electronic dipole moment: 36 -1.191802e-02 -3.881698e-02 -9.094019e-03 4.161127e-02 -3.029260e-02 -9.866293e-02 -2.311470e-02 1.057653e-01 > Electronic dipole moment: 37 5.833538e-02 -7.153305e-02 -4.864623e-02 1.043382e-01 1.482738e-01 -1.818189e-01 -1.236464e-01 2.652012e-01 > Electronic dipole moment: 38 -4.188349e-02 -4.018420e-02 3.731142e-02 6.900100e-02 -1.064572e-01 -1.021381e-01 9.483619e-02 1.753831e-01 > Electronic dipole moment: 39 6.755971e-02 9.777040e-03 -1.204415e-02 6.931787e-02 1.717197e-01 2.485076e-02 -3.061318e-02 1.761885e-01 > Electronic dipole moment: 40 3.143960e-02 -2.907463e-02 4.445004e-04 4.282500e-02 7.991152e-02 -7.390036e-02 1.129808e-03 1.088503e-01 > Electronic dipole moment: 41 9.628153e-02 -8.884285e-03 1.105513e-02 9.732050e-02 2.447233e-01 -2.258160e-02 2.809934e-02 2.473641e-01 > Electronic dipole moment: 42 2.300929e-02 -1.179657e-02 3.171180e-03 2.605077e-02 5.848379e-02 -2.998390e-02 8.060338e-03 6.621448e-02 > Electronic dipole moment: 43 -5.762551e-02 -6.277019e-02 -1.954223e-02 8.742251e-02 -1.464695e-01 -1.595459e-01 -4.967140e-02 2.222059e-01 > Electronic dipole moment: 44 7.568768e-03 -9.843336e-02 -6.185963e-02 1.165033e-01 1.923789e-02 -2.501927e-01 -1.572315e-01 2.961220e-01 > Electronic dipole moment: 45 -9.587113e-02 -6.671777e-02 2.566833e-02 1.195885e-01 -2.436802e-01 -1.695797e-01 6.524241e-02 3.039636e-01 > Electronic dipole moment: 46 1.584386e-02 -1.581272e-02 -2.491534e-02 3.349394e-02 4.027107e-02 -4.019192e-02 -6.332849e-02 8.513312e-02 > Electronic dipole moment: 47 -2.795567e-02 -5.751631e-02 -1.299270e-02 6.525685e-02 -7.105624e-02 -1.461919e-01 -3.302417e-02 1.658664e-01 > Electronic dipole moment: 48 4.583023e-02 -3.456189e-02 -1.286007e-03 5.741592e-02 1.164889e-01 -8.784757e-02 -3.268703e-03 1.459367e-01 > Electronic dipole moment: 49 -2.966221e-02 -3.795543e-02 -8.714673e-03 4.895311e-02 -7.539383e-02 -9.647310e-02 -2.215049e-02 1.244264e-01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183817e-02 2.589223e-01 -3.406838e-01 -5.326436e-01 -1.825944e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072465e-02 -4.936005e-02 -1.306616e+00 1.307909e+00 -7.809428e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155722e-02 1.307896e+00 4.122364e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549129e-03 -4.972460e-02 -8.562466e-02 9.912020e-02 -1.156273e-02 -1.263874e-01 -2.176362e-01 2.519385e-01 < Transition dipole moment: 0 -> 5 -1.584276e-02 1.014006e-02 1.052440e-02 2.155405e-02 -4.026829e-02 2.577348e-02 2.675037e-02 5.478494e-02 < Transition dipole moment: 0 -> 6 1.809812e-02 5.273662e-03 7.165223e-03 2.016666e-02 4.600085e-02 1.340432e-02 1.821218e-02 5.125854e-02 < Transition dipole moment: 0 -> 7 1.637826e+00 -2.181814e-01 -4.612796e-02 1.652938e+00 4.162938e+00 -5.545618e-01 -1.172456e-01 4.201350e+00 < Transition dipole moment: 0 -> 8 1.831084e-02 -2.554728e-02 5.820818e-01 5.829298e-01 4.654153e-02 -6.493473e-02 1.479505e+00 1.481660e+00 < Transition dipole moment: 0 -> 9 2.929608e-02 1.103850e-01 6.349834e-01 6.451721e-01 7.446322e-02 2.805707e-01 1.613967e+00 1.639864e+00 < Transition dipole moment: 0 -> 10 -9.866396e-02 -7.837530e-01 5.942040e-02 7.921705e-01 -2.507788e-01 -1.992102e+00 1.510316e-01 2.013497e+00 < Transition dipole moment: 0 -> 11 2.075445e-02 3.471449e-01 -4.737985e-02 3.509774e-01 5.275257e-02 8.823544e-01 -1.204276e-01 8.920958e-01 < Transition dipole moment: 0 -> 12 9.124343e-03 4.694121e-02 3.982578e-01 4.011184e-01 2.319177e-02 1.193127e-01 1.012271e+00 1.019542e+00 < Transition dipole moment: 0 -> 13 7.501430e-04 7.859579e-03 -6.024435e-02 6.075951e-02 1.906674e-03 1.997706e-02 -1.531259e-01 1.544353e-01 < Transition dipole moment: 0 -> 14 -5.875530e-03 2.029506e-02 -8.194870e-03 2.266202e-02 -1.493411e-02 5.158490e-02 -2.082929e-02 5.760112e-02 < Transition dipole moment: 0 -> 15 -2.890657e-03 -1.905394e-04 9.715054e-03 1.013777e-02 -7.347318e-03 -4.843030e-04 2.469321e-02 2.576766e-02 < Transition dipole moment: 0 -> 16 7.756712e-03 -5.576285e-02 -9.800285e-02 1.130231e-01 1.971560e-02 -1.417350e-01 -2.490985e-01 2.872761e-01 < Transition dipole moment: 0 -> 17 1.564573e-02 -2.718643e-02 -6.099582e-01 6.107642e-01 3.976748e-02 -6.910103e-02 -1.550359e+00 1.552408e+00 < Transition dipole moment: 0 -> 18 3.668559e-02 -6.817286e-01 5.051483e-02 6.845813e-01 9.324548e-02 -1.732782e+00 1.283959e-01 1.740032e+00 < Transition dipole moment: 0 -> 19 -9.222796e-03 -4.013650e-02 -3.694062e-02 5.532276e-02 -2.344201e-02 -1.020168e-01 -9.389370e-02 1.406165e-01 < Transition dipole moment: 0 -> 20 -1.344228e-01 -1.713323e-02 -2.222405e-02 1.373206e-01 -3.416688e-01 -4.354833e-02 -5.648790e-02 3.490343e-01 < Transition dipole moment: 0 -> 21 3.684586e-01 9.549784e-02 1.503402e-02 3.809299e-01 9.365285e-01 2.427313e-01 3.821267e-02 9.682275e-01 < Transition dipole moment: 0 -> 22 -1.032460e-02 -6.823744e-03 -8.235755e-03 1.486569e-02 -2.624253e-02 -1.734423e-02 -2.093321e-02 3.778481e-02 < Transition dipole moment: 0 -> 23 -1.292953e-02 3.126659e-03 -2.502147e-03 1.353549e-02 -3.286361e-02 7.947175e-03 -6.359825e-03 3.440380e-02 < Transition dipole moment: 0 -> 24 -4.809895e-03 3.784798e-02 7.291069e-01 7.301045e-01 -1.222554e-02 9.619999e-02 1.853205e+00 1.855741e+00 < Transition dipole moment: 0 -> 25 -1.433803e-03 2.732771e-02 -7.447553e-02 7.934396e-02 -3.644364e-03 6.946013e-02 -1.892979e-01 2.016723e-01 < Transition dipole moment: 0 -> 26 -1.564092e-04 6.800298e-01 -9.086043e-03 6.800905e-01 -3.975526e-04 1.728464e+00 -2.309442e-02 1.728618e+00 < Transition dipole moment: 0 -> 27 -9.385135e-04 5.785870e-02 2.477682e-03 5.791933e-02 -2.385464e-03 1.470622e-01 6.297640e-03 1.472163e-01 < Transition dipole moment: 0 -> 28 -1.212280e-03 -2.430231e-02 3.027524e-02 3.884150e-02 -3.081309e-03 -6.177033e-02 7.695201e-02 9.872527e-02 < Transition dipole moment: 0 -> 29 3.575980e-03 -4.513131e-02 7.194006e-03 4.584078e-02 9.089237e-03 -1.147124e-01 1.828534e-02 1.165157e-01 < Transition dipole moment: 0 -> 30 1.441197e-03 -1.860083e-02 -2.995827e-02 3.529258e-02 3.663157e-03 -4.727861e-02 -7.614634e-02 8.970480e-02 < Transition dipole moment: 0 -> 31 5.077904e-02 -3.930122e-02 1.225601e-02 6.537053e-02 1.290675e-01 -9.989377e-02 3.115167e-02 1.661554e-01 < Transition dipole moment: 0 -> 32 2.582769e-02 -2.137625e-02 1.884148e-02 3.845796e-02 6.564746e-02 -5.433302e-02 4.789026e-02 9.775041e-02 < Transition dipole moment: 0 -> 33 -1.640064e-03 -3.441107e-02 8.572589e-02 9.238907e-02 -4.168628e-03 -8.746424e-02 2.178935e-01 2.348296e-01 < Transition dipole moment: 0 -> 34 4.463283e-03 1.490670e-01 -3.865713e-01 4.143408e-01 1.134454e-02 3.788907e-01 -9.825665e-01 1.053149e+00 < Transition dipole moment: 0 -> 35 -9.413619e-03 -4.001995e-01 -1.379597e-01 4.234160e-01 -2.392704e-02 -1.017206e+00 -3.506585e-01 1.076216e+00 < Transition dipole moment: 0 -> 36 -3.917131e-02 -8.582583e-04 -1.266631e-03 3.920118e-02 -9.956356e-02 -2.181475e-03 -3.219456e-03 9.963948e-02 < Transition dipole moment: 0 -> 37 1.133638e+00 -1.796536e-02 -3.831389e-04 1.133780e+00 2.881421e+00 -4.566339e-02 -9.738423e-04 2.881783e+00 < Transition dipole moment: 0 -> 38 -8.993912e-02 3.500074e-03 1.002397e-02 9.056366e-02 -2.286025e-01 8.896303e-03 2.547840e-02 2.301899e-01 < Transition dipole moment: 0 -> 39 -6.748190e-02 4.326957e-03 1.928691e-03 6.764799e-02 -1.715219e-01 1.099803e-02 4.902246e-03 1.719441e-01 < Transition dipole moment: 0 -> 40 -5.063326e-03 4.548029e-03 1.931794e-03 7.074861e-03 -1.286969e-02 1.155994e-02 4.910131e-03 1.798251e-02 < Transition dipole moment: 0 -> 41 1.997290e-02 -1.517235e-03 -7.305944e-02 7.575553e-02 5.076605e-02 -3.856427e-03 -1.856986e-01 1.925514e-01 < Transition dipole moment: 0 -> 42 6.241737e-02 -8.617332e-02 2.708448e-03 1.064383e-01 1.586492e-01 -2.190308e-01 6.884190e-03 2.705391e-01 < Transition dipole moment: 0 -> 43 1.151392e+00 -1.245690e-02 3.548968e-03 1.151465e+00 2.926546e+00 -3.166228e-02 9.020578e-03 2.926732e+00 < Transition dipole moment: 0 -> 44 1.805696e-02 3.725866e-04 -1.132685e-02 2.131877e-02 4.589622e-02 9.470209e-04 -2.878999e-02 5.418693e-02 < Transition dipole moment: 0 -> 45 -7.090514e-02 -3.192753e-02 -3.060402e-01 3.157650e-01 -1.802229e-01 -8.115170e-02 -7.778768e-01 8.025946e-01 < Transition dipole moment: 0 -> 46 -2.879698e-01 -2.794646e-01 3.249599e-02 4.025954e-01 -7.319463e-01 -7.103284e-01 8.259659e-02 1.023296e+00 < Transition dipole moment: 0 -> 47 -8.011566e-01 9.601106e-02 1.158386e-02 8.069723e-01 -2.036337e+00 2.440358e-01 2.944325e-02 2.051119e+00 < Transition dipole moment: 0 -> 48 -5.557716e-04 -6.381187e-03 -1.086330e-02 1.261109e-02 -1.412631e-03 -1.621936e-02 -2.761175e-02 3.205420e-02 < Transition dipole moment: 0 -> 49 -2.686288e-03 5.691847e-03 -4.731323e-03 7.873924e-03 -6.827864e-03 1.446724e-02 -1.202583e-02 2.001352e-02 > Transition dipole moment: 0 -> 1 -1.335062e-01 -2.094103e-01 -6.922761e-02 2.578159e-01 -3.393391e-01 -5.322680e-01 -1.759591e-01 6.553028e-01 > Transition dipole moment: 0 -> 2 -3.086832e-02 -4.903506e-02 -1.306747e+00 1.308031e+00 -7.845945e-02 -1.246347e-01 -3.321420e+00 3.324684e+00 > Transition dipole moment: 0 -> 3 1.624244e-01 1.296316e+00 -6.080008e-02 1.307866e+00 4.128418e-01 3.294907e+00 -1.545384e-01 3.324265e+00 > Transition dipole moment: 0 -> 4 -4.529880e-03 -4.992368e-02 -8.526290e-02 9.890731e-02 -1.151381e-02 -1.268934e-01 -2.167167e-01 2.513974e-01 > Transition dipole moment: 0 -> 5 -1.583317e-02 9.869186e-03 1.060450e-02 2.146033e-02 -4.024392e-02 2.508497e-02 2.695397e-02 5.454673e-02 > Transition dipole moment: 0 -> 6 1.798346e-02 5.238415e-03 7.176135e-03 2.005848e-02 4.570940e-02 1.331473e-02 1.823992e-02 5.098359e-02 > Transition dipole moment: 0 -> 7 1.637842e+00 -2.182509e-01 -4.602549e-02 1.652960e+00 4.162980e+00 -5.547385e-01 -1.169851e-01 4.201407e+00 > Transition dipole moment: 0 -> 8 1.824403e-02 -2.558597e-02 5.833767e-01 5.842225e-01 4.637170e-02 -6.503305e-02 1.482796e+00 1.484946e+00 > Transition dipole moment: 0 -> 9 2.911291e-02 1.100522e-01 6.339392e-01 6.440791e-01 7.399764e-02 2.797248e-01 1.611313e+00 1.637086e+00 > Transition dipole moment: 0 -> 10 -9.861134e-02 -7.839224e-01 5.893244e-02 7.922951e-01 -2.506451e-01 -1.992532e+00 1.497914e-01 2.013814e+00 > Transition dipole moment: 0 -> 11 2.073325e-02 3.470547e-01 -4.727702e-02 3.508731e-01 5.269867e-02 8.821252e-01 -1.201662e-01 8.918306e-01 > Transition dipole moment: 0 -> 12 9.125017e-03 4.684358e-02 3.983406e-01 4.011893e-01 2.319348e-02 1.190645e-01 1.012481e+00 1.019722e+00 > Transition dipole moment: 0 -> 13 7.645445e-04 7.921673e-03 -6.015545e-02 6.067961e-02 1.943279e-03 2.013489e-02 -1.528999e-01 1.542322e-01 > Transition dipole moment: 0 -> 14 -5.871153e-03 2.021129e-02 -8.213953e-03 2.259282e-02 -1.492299e-02 5.137197e-02 -2.087779e-02 5.742523e-02 > Transition dipole moment: 0 -> 15 -2.918792e-03 -2.265891e-04 9.613378e-03 1.004926e-02 -7.418830e-03 -5.759322e-04 2.443477e-02 2.554269e-02 > Transition dipole moment: 0 -> 16 7.704773e-03 -5.554692e-02 -9.829596e-02 1.131677e-01 1.958358e-02 -1.411862e-01 -2.498435e-01 2.876436e-01 > Transition dipole moment: 0 -> 17 1.561948e-02 -2.685512e-02 -6.098593e-01 6.106501e-01 3.970077e-02 -6.825893e-02 -1.550108e+00 1.552118e+00 > Transition dipole moment: 0 -> 18 3.673728e-02 -6.816790e-01 5.018630e-02 6.845105e-01 9.337687e-02 -1.732656e+00 1.275609e-01 1.739852e+00 > Transition dipole moment: 0 -> 19 -9.314751e-03 -4.043652e-02 -3.681644e-02 5.547366e-02 -2.367574e-02 -1.027794e-01 -9.357808e-02 1.410000e-01 > Transition dipole moment: 0 -> 20 -1.346391e-01 -1.715334e-02 -2.228048e-02 1.375440e-01 -3.422186e-01 -4.359945e-02 -5.663134e-02 3.496020e-01 > Transition dipole moment: 0 -> 21 3.684367e-01 9.554618e-02 1.497361e-02 3.809184e-01 9.364728e-01 2.428542e-01 3.805912e-02 9.681983e-01 > Transition dipole moment: 0 -> 22 -1.036257e-02 -6.857028e-03 -8.187065e-03 1.488052e-02 -2.633903e-02 -1.742883e-02 -2.080945e-02 3.782251e-02 > Transition dipole moment: 0 -> 23 -1.292792e-02 3.133532e-03 -2.521979e-03 1.353922e-02 -3.285951e-02 7.964645e-03 -6.410232e-03 3.441328e-02 > Transition dipole moment: 0 -> 24 -4.814335e-03 3.738857e-02 7.290417e-01 7.300157e-01 -1.223682e-02 9.503227e-02 1.853040e+00 1.855515e+00 > Transition dipole moment: 0 -> 25 -1.419667e-03 2.729336e-02 -7.480878e-02 7.964482e-02 -3.608435e-03 6.937282e-02 -1.901450e-01 2.024370e-01 > Transition dipole moment: 0 -> 26 -1.592609e-04 6.800579e-01 -8.634186e-03 6.801127e-01 -4.048008e-04 1.728535e+00 -2.194592e-02 1.728674e+00 > Transition dipole moment: 0 -> 27 -9.431896e-04 5.795031e-02 2.577271e-03 5.801526e-02 -2.397349e-03 1.472950e-01 6.550772e-03 1.474601e-01 > Transition dipole moment: 0 -> 28 -1.209010e-03 -2.440611e-02 3.020433e-02 3.885127e-02 -3.072997e-03 -6.203416e-02 7.677177e-02 9.875011e-02 > Transition dipole moment: 0 -> 29 3.571357e-03 -4.491559e-02 7.261373e-03 4.563872e-02 9.077485e-03 -1.141641e-01 1.845657e-02 1.160021e-01 > Transition dipole moment: 0 -> 30 1.442700e-03 -1.868580e-02 -2.985508e-02 3.525005e-02 3.666977e-03 -4.749457e-02 -7.588406e-02 8.959672e-02 > Transition dipole moment: 0 -> 31 5.081912e-02 -3.937124e-02 1.231055e-02 6.545401e-02 1.291693e-01 -1.000717e-01 3.129029e-02 1.663675e-01 > Transition dipole moment: 0 -> 32 2.579056e-02 -2.134161e-02 1.893278e-02 3.845865e-02 6.555308e-02 -5.424496e-02 4.812235e-02 9.775215e-02 > Transition dipole moment: 0 -> 33 -1.644245e-03 -3.435691e-02 8.568510e-02 9.233113e-02 -4.179254e-03 -8.732658e-02 2.177898e-01 2.346824e-01 > Transition dipole moment: 0 -> 34 4.402539e-03 1.460429e-01 -3.875891e-01 4.142139e-01 1.119014e-02 3.712040e-01 -9.851533e-01 1.052827e+00 > Transition dipole moment: 0 -> 35 -9.452406e-03 -4.012696e-01 -1.350865e-01 4.235033e-01 -2.402562e-02 -1.019926e+00 -3.433557e-01 1.076438e+00 > Transition dipole moment: 0 -> 36 -3.889902e-02 -8.584519e-04 -1.270955e-03 3.892924e-02 -9.887146e-02 -2.181967e-03 -3.230446e-03 9.894829e-02 > Transition dipole moment: 0 -> 37 1.133676e+00 -1.797104e-02 -3.831777e-04 1.133819e+00 2.881519e+00 -4.567784e-02 -9.739407e-04 2.881881e+00 > Transition dipole moment: 0 -> 38 -9.000232e-02 3.510822e-03 9.975967e-03 9.062154e-02 -2.287631e-01 8.923620e-03 2.535638e-02 2.303370e-01 > Transition dipole moment: 0 -> 39 -6.715437e-02 4.285099e-03 1.953834e-03 6.731931e-02 -1.706894e-01 1.089164e-02 4.966151e-03 1.711086e-01 > Transition dipole moment: 0 -> 40 -4.989811e-03 4.547470e-03 1.952743e-03 7.027866e-03 -1.268284e-02 1.155852e-02 4.963377e-03 1.786306e-02 > Transition dipole moment: 0 -> 41 1.988776e-02 -1.475329e-03 -7.304723e-02 7.572052e-02 5.054965e-02 -3.749912e-03 -1.856676e-01 1.924624e-01 > Transition dipole moment: 0 -> 42 6.243610e-02 -8.616389e-02 2.666875e-03 1.064406e-01 1.586968e-01 -2.190068e-01 6.778522e-03 2.705450e-01 > Transition dipole moment: 0 -> 43 1.151341e+00 -1.246331e-02 3.553813e-03 1.151414e+00 2.926418e+00 -3.167857e-02 9.032893e-03 2.926603e+00 > Transition dipole moment: 0 -> 44 1.795911e-02 4.089889e-04 -1.133784e-02 2.124249e-02 4.564751e-02 1.039546e-03 -2.881792e-02 5.399304e-02 > Transition dipole moment: 0 -> 45 -7.066646e-02 -3.173176e-02 -3.060499e-01 3.157011e-01 -1.796163e-01 -8.065410e-02 -7.779013e-01 8.024323e-01 > Transition dipole moment: 0 -> 46 -2.884113e-01 -2.794367e-01 3.228309e-02 4.028748e-01 -7.330686e-01 -7.102573e-01 8.205544e-02 1.024006e+00 > Transition dipole moment: 0 -> 47 -8.011138e-01 9.613190e-02 1.156161e-02 8.069438e-01 -2.036229e+00 2.443430e-01 2.938668e-02 2.051047e+00 > Transition dipole moment: 0 -> 48 -5.708861e-04 -6.409776e-03 -1.083765e-02 1.260420e-02 -1.451048e-03 -1.629203e-02 -2.754657e-02 3.203669e-02 > Transition dipole moment: 0 -> 49 -2.629566e-03 5.685004e-03 -4.751691e-03 7.862090e-03 -6.683690e-03 1.444984e-02 -1.207760e-02 1.998344e-02 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 8.023014e-06 2.183191e-04 > Core repulsion: 2.185243e+01 5.946397e+02 < (inc. core rep.): -1.202048e+01 -3.270966e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.159956e-07 -3.156427e-06 > (inc. core rep.): -1.202047e+01 -3.270964e+02 > Total: -1.202047e+01 -3.270962e+02 > Error: 4.770226e-02 1.298055e+00 < Atom coordinates: 0 C 3.771198e-05 3.777438e-02 -2.448783e-06 1.995632e-05 1.998934e-02 -1.295840e-06 < Atom coordinates: 1 C 2.822832e+00 -2.833345e-02 3.780030e-03 1.493778e+00 -1.499341e-02 2.000306e-03 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 < Atom coordinates: 3 H -6.956702e-01 -9.835628e-01 -1.738493e+00 -3.681328e-01 -5.204790e-01 -9.199708e-01 < Atom coordinates: 4 H -6.992724e-01 -9.841531e-01 1.703748e+00 -3.700390e-01 -5.207914e-01 9.015848e-01 < Atom coordinates: 5 H 3.499673e+00 9.826517e-01 -1.702084e+00 1.851947e+00 5.199969e-01 -9.007039e-01 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.607936e-07 1.860050e+00 -1.040147e+00 1.909237e-07 > Atom coordinates: 0 C -2.822383e-05 3.779244e-02 -2.190616e-05 -1.493540e-05 1.999890e-02 -1.159224e-05 > Atom coordinates: 1 C 2.822878e+00 -2.835651e-02 3.802854e-03 1.493803e+00 -1.500562e-02 2.012384e-03 > Atom coordinates: 2 H -6.614482e-01 1.967502e+00 1.904310e-03 -3.500233e-01 1.041157e+00 1.007717e-03 > Atom coordinates: 3 H -6.956342e-01 -9.835471e-01 -1.738429e+00 -3.681138e-01 -5.204707e-01 -9.199369e-01 > Atom coordinates: 4 H -6.991354e-01 -9.841124e-01 1.703677e+00 -3.699665e-01 -5.207698e-01 9.015470e-01 > Atom coordinates: 5 H 3.499759e+00 9.826744e-01 -1.702109e+00 1.851993e+00 5.200089e-01 -9.007171e-01 > Atom coordinates: 6 H 3.458251e+00 9.902021e-01 1.719631e+00 1.830028e+00 5.239924e-01 9.099894e-01 > Atom coordinates: 7 H 3.514942e+00 -1.965575e+00 8.778053e-07 1.860027e+00 -1.040138e+00 4.645145e-07 < Center of Mass: 1.409688e+00 4.008515e-03 9.965585e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008516e-03 9.965580e-04 7.459748e-01 2.121215e-03 5.273558e-04 < Atom momenta: 0 C 3.194647e-03 -1.706089e-03 -2.076096e-04 2.661897e-01 -1.421576e-01 -1.729880e-02 < Atom momenta: 1 C -3.458992e-03 1.054058e-03 4.898677e-05 -2.882160e-01 8.782801e-02 4.081759e-03 < Atom momenta: 2 H -8.438019e-04 9.632788e-04 -4.550905e-05 -7.030868e-02 8.026395e-02 -3.791982e-03 < Atom momenta: 3 H -4.407304e-04 2.819891e-04 3.918495e-04 -3.672328e-02 2.349637e-02 3.265034e-02 < Atom momenta: 4 H -5.240698e-04 1.155957e-04 -2.036059e-04 -4.366743e-02 9.631858e-03 -1.696519e-02 < Atom momenta: 5 H 6.366409e-04 -4.228043e-05 -5.214662e-05 5.304727e-02 -3.522962e-03 -4.345049e-03 < Atom momenta: 6 H 7.652977e-04 -3.466620e-05 6.550998e-05 6.376743e-02 -2.888515e-03 5.458533e-03 < Atom momenta: 7 H 6.710090e-04 -6.318864e-04 2.524948e-06 5.591095e-02 -5.265111e-02 2.103880e-04 > Atom momenta: 0 C 4.024982e-04 -9.413527e-04 -1.032899e-03 3.353763e-02 -7.843697e-02 -8.606496e-02 > Atom momenta: 1 C -1.503462e-03 7.753583e-05 1.015609e-03 -1.252740e-01 6.460571e-03 8.462430e-02 > Atom momenta: 2 H -5.786278e-04 8.651210e-04 2.949058e-05 -4.821340e-02 7.208507e-02 2.457264e-03 > Atom momenta: 3 H -3.121502e-04 3.378906e-04 6.202401e-04 -2.600951e-02 2.815429e-02 5.168069e-02 > Atom momenta: 4 H -3.821967e-05 2.600589e-04 -4.564182e-04 -3.184603e-03 2.166907e-02 -3.803045e-02 > Atom momenta: 5 H 9.420879e-04 3.857842e-05 -1.411160e-04 7.849824e-02 3.214496e-03 -1.175830e-02 > Atom momenta: 6 H 5.688790e-04 -6.861131e-05 -3.892743e-05 4.740110e-02 -5.716947e-03 -3.243577e-03 > Atom momenta: 7 H 5.189948e-04 -5.692207e-04 4.020900e-06 4.324456e-02 -4.742957e-02 3.350362e-04 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 < Energy of MO: 1 occ -8.489727e-01 -2.310191e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 < Energy of MO: 4 occ -4.997497e-01 -1.359899e+01 < Energy of MO: 5 occ -4.380773e-01 -1.192079e+01 < Energy of MO: 6 occ -4.317393e-01 -1.174832e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 < Energy of MO: 8 unocc 1.509300e-01 4.107047e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 < Energy of MO: 10 unocc 1.658977e-01 4.514342e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 < Energy of MO: 13 unocc 1.963417e-01 5.342773e+00 > Energy of MO: 0 occ -1.296579e+00 -3.528200e+01 > Energy of MO: 1 occ -8.489913e-01 -2.310241e+01 > Energy of MO: 2 occ -5.677386e-01 -1.544908e+01 > Energy of MO: 3 occ -5.624146e-01 -1.530420e+01 > Energy of MO: 4 occ -4.997272e-01 -1.359838e+01 > Energy of MO: 5 occ -4.380971e-01 -1.192132e+01 > Energy of MO: 6 occ -4.317538e-01 -1.174871e+01 > Energy of MO: 7 unocc 1.407255e-01 3.829366e+00 > Energy of MO: 8 unocc 1.509320e-01 4.107101e+00 > Energy of MO: 9 unocc 1.615538e-01 4.396138e+00 > Energy of MO: 10 unocc 1.659097e-01 4.514670e+00 > Energy of MO: 11 unocc 1.792975e-01 4.878971e+00 > Energy of MO: 12 unocc 1.903738e-01 5.180375e+00 > Energy of MO: 13 unocc 1.963492e-01 5.342976e+00 < Electronic energy(SCF): -1.229908e+01 -3.346776e+02 > Electronic energy(SCF): -1.229908e+01 -3.346777e+02 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.185229e+01 5.946359e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): -1.929520e-02 -3.352850e-02 -1.480928e-02 4.142197e-02 -4.904351e-02 -8.522096e-02 -3.764145e-02 1.052842e-01 < Electronic Dipole moment(SCF): 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 8.139140e-03 -2.235410e-02 -6.558054e-04 2.379877e-02 2.068763e-02 -5.681846e-02 -1.666892e-03 6.049044e-02 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -2.743434e-02 -1.117440e-02 -1.415348e-02 3.283034e-02 -6.973114e-02 -2.840250e-02 -3.597456e-02 8.344641e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685468e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257620e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819700e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698799e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685638e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258306e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741475e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819722e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837541e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849121e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338205e-02 < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) < Excitation energies: 5 2.945310e-01 8.014661e+00 8.258180e-01 (5 -> 8) < Excitation energies: 6 3.063516e-01 8.336318e+00 5.971047e-01 (5 -> 13) < Excitation energies: 7 3.213212e-01 8.743666e+00 9.390096e-01 (4 -> 7) < Excitation energies: 8 3.312399e-01 9.013567e+00 7.350918e-01 (6 -> 10) < Excitation energies: 9 3.371127e-01 9.173378e+00 7.252373e-01 (6 -> 11) < Excitation energies: 10 3.403723e-01 9.262075e+00 8.915866e-01 (5 -> 11) < Excitation energies: 11 3.506913e-01 9.542873e+00 6.574176e-01 (5 -> 10) < Excitation energies: 12 3.544398e-01 9.644875e+00 -6.199745e-01 (5 -> 9) < Excitation energies: 13 3.572990e-01 9.722679e+00 7.044013e-01 (5 -> 12) < Excitation energies: 14 3.660039e-01 9.959554e+00 6.199205e-01 (6 -> 12) < Excitation energies: 15 3.672254e-01 9.992792e+00 6.634829e-01 (6 -> 13) < Excitation energies: 16 3.991905e-01 1.086261e+01 9.033115e-01 (4 -> 8) < Excitation energies: 17 4.017618e-01 1.093258e+01 9.525908e-01 (4 -> 9) < Excitation energies: 18 4.075214e-01 1.108931e+01 9.360190e-01 (4 -> 10) < Excitation energies: 19 4.146246e-01 1.128260e+01 9.605376e-01 (4 -> 12) < Excitation energies: 20 4.178674e-01 1.137084e+01 8.669145e-01 (4 -> 13) < Excitation energies: 21 4.190120e-01 1.140199e+01 8.272289e-01 (4 -> 11) < Excitation energies: 22 4.282028e-01 1.165208e+01 8.720522e-01 (3 -> 7) < Excitation energies: 23 4.341174e-01 1.181303e+01 8.508317e-01 (2 -> 7) < Excitation energies: 24 4.744123e-01 1.290952e+01 8.918844e-01 (3 -> 8) < Excitation energies: 25 4.769977e-01 1.297987e+01 8.697416e-01 (3 -> 9) < Excitation energies: 26 4.806588e-01 1.307950e+01 8.768296e-01 (2 -> 8) < Excitation energies: 27 4.827286e-01 1.313582e+01 8.719005e-01 (3 -> 10) < Excitation energies: 28 4.852430e-01 1.320424e+01 8.749634e-01 (2 -> 9) < Excitation energies: 29 4.895057e-01 1.332024e+01 8.844117e-01 (2 -> 10) < Excitation energies: 30 4.944463e-01 1.345468e+01 -8.750951e-01 (3 -> 11) < Excitation energies: 31 4.970186e-01 1.352467e+01 7.243160e-01 (3 -> 12) < Excitation energies: 32 4.978325e-01 1.354682e+01 8.227776e-01 (2 -> 11) < Excitation energies: 33 5.072959e-01 1.380433e+01 -7.404936e-01 (2 -> 12) < Excitation energies: 34 5.152214e-01 1.402000e+01 7.093920e-01 (3 -> 13) < Excitation energies: 35 5.155045e-01 1.402770e+01 -7.842037e-01 (2 -> 13) < Excitation energies: 36 7.253921e-01 1.973908e+01 9.894214e-01 (1 -> 7) < Excitation energies: 37 7.454535e-01 2.028498e+01 9.789500e-01 (1 -> 8) < Excitation energies: 38 7.498308e-01 2.040410e+01 9.842753e-01 (1 -> 9) < Excitation energies: 39 7.530798e-01 2.049251e+01 9.710538e-01 (1 -> 10) < Excitation energies: 40 7.742340e-01 2.106815e+01 9.738710e-01 (1 -> 11) < Excitation energies: 41 7.770301e-01 2.114423e+01 9.848195e-01 (1 -> 12) < Excitation energies: 42 7.811015e-01 2.125502e+01 9.831568e-01 (1 -> 13) < Excitation energies: 43 1.131928e+00 3.080158e+01 9.018757e-01 (0 -> 7) < Excitation energies: 44 1.188833e+00 3.235004e+01 9.883835e-01 (0 -> 8) < Excitation energies: 45 1.193207e+00 3.246907e+01 9.915019e-01 (0 -> 9) < Excitation energies: 46 1.196945e+00 3.257080e+01 9.814467e-01 (0 -> 10) < Excitation energies: 47 1.206703e+00 3.283633e+01 9.123720e-01 (0 -> 11) < Excitation energies: 48 1.218136e+00 3.314742e+01 9.936689e-01 (0 -> 12) < Excitation energies: 49 1.223444e+00 3.329187e+01 9.936169e-01 (0 -> 13) > Excitation energies: 1 2.785981e-01 7.581099e+00 -6.390465e-01 (6 -> 9) > Excitation energies: 2 2.791926e-01 7.597277e+00 9.100462e-01 (6 -> 7) > Excitation energies: 3 2.837460e-01 7.721183e+00 9.017448e-01 (5 -> 7) > Excitation energies: 4 2.901129e-01 7.894438e+00 8.681676e-01 (6 -> 8) > Excitation energies: 5 2.945425e-01 8.014974e+00 8.257431e-01 (5 -> 8) > Excitation energies: 6 3.063560e-01 8.336437e+00 5.970842e-01 (5 -> 13) > Excitation energies: 7 3.213041e-01 8.743198e+00 9.390692e-01 (4 -> 7) > Excitation energies: 8 3.312509e-01 9.013868e+00 7.349228e-01 (6 -> 10) > Excitation energies: 9 3.371269e-01 9.173764e+00 7.242858e-01 (6 -> 11) > Excitation energies: 10 3.403749e-01 9.262147e+00 8.914457e-01 (5 -> 11) > Excitation energies: 11 3.507173e-01 9.543581e+00 6.578546e-01 (5 -> 10) > Excitation energies: 12 3.544668e-01 9.645609e+00 -6.203905e-01 (5 -> 9) > Excitation energies: 13 3.573172e-01 9.723173e+00 7.044245e-01 (5 -> 12) > Excitation energies: 14 3.660208e-01 9.960013e+00 6.201289e-01 (6 -> 12) > Excitation energies: 15 3.672426e-01 9.993259e+00 6.637018e-01 (6 -> 13) > Excitation energies: 16 3.991772e-01 1.086225e+01 9.032741e-01 (4 -> 8) > Excitation energies: 17 4.017515e-01 1.093230e+01 9.525637e-01 (4 -> 9) > Excitation energies: 18 4.075135e-01 1.108910e+01 9.359048e-01 (4 -> 10) > Excitation energies: 19 4.146067e-01 1.128211e+01 9.605610e-01 (4 -> 12) > Excitation energies: 20 4.178543e-01 1.137048e+01 8.667659e-01 (4 -> 13) > Excitation energies: 21 4.189931e-01 1.140147e+01 8.269719e-01 (4 -> 11) > Excitation energies: 22 4.281976e-01 1.165194e+01 8.721580e-01 (3 -> 7) > Excitation energies: 23 4.341196e-01 1.181309e+01 8.509671e-01 (2 -> 7) > Excitation energies: 24 4.744177e-01 1.290967e+01 8.919015e-01 (3 -> 8) > Excitation energies: 25 4.770130e-01 1.298029e+01 8.697656e-01 (3 -> 9) > Excitation energies: 26 4.806709e-01 1.307982e+01 8.768275e-01 (2 -> 8) > Excitation energies: 27 4.827426e-01 1.313620e+01 8.723744e-01 (3 -> 10) > Excitation energies: 28 4.852624e-01 1.320477e+01 8.754066e-01 (2 -> 9) > Excitation energies: 29 4.895275e-01 1.332083e+01 8.844872e-01 (2 -> 10) > Excitation energies: 30 4.944498e-01 1.345477e+01 -8.750734e-01 (3 -> 11) > Excitation energies: 31 4.970283e-01 1.352494e+01 7.247576e-01 (3 -> 12) > Excitation energies: 32 4.978408e-01 1.354705e+01 8.231454e-01 (2 -> 11) > Excitation energies: 33 5.073076e-01 1.380465e+01 -7.403253e-01 (2 -> 12) > Excitation energies: 34 5.152334e-01 1.402033e+01 7.110585e-01 (3 -> 13) > Excitation energies: 35 5.155167e-01 1.402803e+01 -7.866225e-01 (2 -> 13) > Excitation energies: 36 7.254096e-01 1.973956e+01 9.894365e-01 (1 -> 7) > Excitation energies: 37 7.454710e-01 2.028546e+01 9.789606e-01 (1 -> 8) > Excitation energies: 38 7.498594e-01 2.040488e+01 9.842835e-01 (1 -> 9) > Excitation energies: 39 7.531094e-01 2.049331e+01 9.709784e-01 (1 -> 10) > Excitation energies: 40 7.742423e-01 2.106837e+01 9.737954e-01 (1 -> 11) > Excitation energies: 41 7.770476e-01 2.114471e+01 9.848194e-01 (1 -> 12) > Excitation energies: 42 7.811236e-01 2.125562e+01 9.831585e-01 (1 -> 13) > Excitation energies: 43 1.131933e+00 3.080172e+01 9.019726e-01 (0 -> 7) > Excitation energies: 44 1.188841e+00 3.235028e+01 9.884069e-01 (0 -> 8) > Excitation energies: 45 1.193226e+00 3.246958e+01 9.915120e-01 (0 -> 9) > Excitation energies: 46 1.196964e+00 3.257130e+01 9.814229e-01 (0 -> 10) > Excitation energies: 47 1.206711e+00 3.283653e+01 9.124684e-01 (0 -> 11) > Excitation energies: 48 1.218146e+00 3.314770e+01 9.936722e-01 (0 -> 12) > Excitation energies: 49 1.223458e+00 3.329226e+01 9.936153e-01 (0 -> 13) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543171e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891714e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891752e-03 7.453365e-02 < Total dipole moment: 2 -7.293272e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853765e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000852e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 < Total dipole moment: 5 -2.812597e-03 -5.830882e-02 -4.272713e-02 7.234249e-02 -7.148911e-03 -1.482063e-01 -1.086015e-01 1.838763e-01 < Total dipole moment: 6 4.814189e-03 -2.524830e-02 -1.304356e-02 2.882338e-02 1.223645e-02 -6.417478e-02 -3.315344e-02 7.326175e-02 < Total dipole moment: 7 -6.473876e-02 -5.227435e-02 -2.658490e-02 8.735258e-02 -1.645496e-01 -1.328682e-01 -6.757208e-02 2.220281e-01 < Total dipole moment: 8 2.771431e-02 -9.029298e-03 -4.497075e-03 2.949296e-02 7.044276e-02 -2.295019e-02 -1.143043e-02 7.496365e-02 < Total dipole moment: 9 -1.526703e-02 -3.266436e-02 6.189572e-03 3.658351e-02 -3.880493e-02 -8.302453e-02 1.573233e-02 9.298603e-02 < Total dipole moment: 10 -3.105995e-02 -3.273812e-02 -1.589970e-02 4.784668e-02 -7.894653e-02 -8.321201e-02 -4.041302e-02 1.216142e-01 < Total dipole moment: 11 -1.970678e-02 -1.381786e-02 2.836042e-03 2.423496e-02 -5.008964e-02 -3.512149e-02 7.208502e-03 6.159914e-02 < Total dipole moment: 12 -1.767200e-02 -2.051929e-02 7.393417e-03 2.807140e-02 -4.491775e-02 -5.215485e-02 1.879220e-02 7.135040e-02 < Total dipole moment: 13 2.142012e-02 -1.050545e-02 1.863897e-03 2.393032e-02 5.444453e-02 -2.670219e-02 4.737556e-03 6.082482e-02 < Total dipole moment: 14 2.362728e-02 -1.959901e-02 -8.844318e-03 3.194670e-02 6.005457e-02 -4.981573e-02 -2.248002e-02 8.120043e-02 < Total dipole moment: 15 2.885893e-02 -1.745724e-02 -4.322779e-03 3.400411e-02 7.335210e-02 -4.437188e-02 -1.098741e-02 8.642984e-02 < Total dipole moment: 16 1.509618e-03 -7.580841e-02 -5.727148e-02 9.502219e-02 3.837068e-03 -1.926858e-01 -1.455696e-01 2.415224e-01 < Total dipole moment: 17 -9.266387e-02 -5.471485e-02 1.623959e-02 1.088303e-01 -2.355281e-01 -1.390713e-01 4.127693e-02 2.766191e-01 < Total dipole moment: 18 6.337502e-03 -8.370572e-03 -2.996803e-02 3.175395e-02 1.610833e-02 -2.127588e-02 -7.617114e-02 8.071049e-02 < Total dipole moment: 19 3.440502e-02 -2.581336e-02 -8.536452e-03 4.385095e-02 8.744885e-02 -6.561103e-02 -2.169750e-02 1.114580e-01 < Total dipole moment: 20 -3.421191e-02 -2.993257e-02 -1.708051e-02 4.856087e-02 -8.695803e-02 -7.608103e-02 -4.341435e-02 1.234294e-01 < Total dipole moment: 21 -2.873701e-02 -4.020938e-02 -1.700134e-02 5.226524e-02 -7.304220e-02 -1.022021e-01 -4.321310e-02 1.328450e-01 < Total dipole moment: 22 -9.856972e-02 -5.747915e-02 -1.457834e-02 1.150320e-01 -2.505393e-01 -1.460975e-01 -3.705445e-02 2.923823e-01 < Total dipole moment: 23 -5.227421e-02 -2.925049e-02 -2.784628e-02 6.605755e-02 -1.328678e-01 -7.434735e-02 -7.077819e-02 1.679016e-01 < Total dipole moment: 24 -3.360095e-02 -8.217558e-02 -4.686902e-02 1.003920e-01 -8.540510e-02 -2.088695e-01 -1.191292e-01 2.551711e-01 < Total dipole moment: 25 -1.033988e-01 -5.058208e-02 2.062181e-02 1.169406e-01 -2.628136e-01 -1.285668e-01 5.241542e-02 2.972335e-01 < Total dipole moment: 26 -1.798655e-03 -5.862471e-02 -5.750865e-02 8.214218e-02 -4.571726e-03 -1.490092e-01 -1.461724e-01 2.087846e-01 < Total dipole moment: 27 -3.653976e-02 -1.674361e-02 -1.532160e-02 4.301458e-02 -9.287483e-02 -4.255801e-02 -3.894362e-02 1.093322e-01 < Total dipole moment: 28 -7.641884e-02 -3.143428e-02 9.178216e-03 8.313960e-02 -1.942374e-01 -7.989798e-02 2.332870e-02 2.113198e-01 < Total dipole moment: 29 -5.327940e-03 6.623687e-03 -2.602151e-02 2.737479e-02 -1.354228e-02 1.683574e-02 -6.614009e-02 6.957979e-02 < Total dipole moment: 30 -7.119836e-02 -5.232363e-02 -9.021794e-03 8.881645e-02 -1.809682e-01 -1.329934e-01 -2.293112e-02 2.257490e-01 < Total dipole moment: 31 -1.557450e-02 -2.676567e-02 -7.025310e-03 3.175407e-02 -3.958644e-02 -6.803155e-02 -1.785656e-02 8.071081e-02 < Total dipole moment: 32 -2.331496e-02 -2.724836e-02 -2.176063e-02 4.194742e-02 -5.926074e-02 -6.925843e-02 -5.531002e-02 1.066197e-01 < Total dipole moment: 33 -8.699020e-03 -1.574592e-02 -7.471207e-03 1.947886e-02 -2.211071e-02 -4.002215e-02 -1.898992e-02 4.951033e-02 < Total dipole moment: 34 -2.944720e-02 -2.209402e-02 -8.539725e-03 3.779167e-02 -7.484734e-02 -5.615740e-02 -2.170582e-02 9.605686e-02 < Total dipole moment: 35 -2.107257e-02 -1.304572e-02 -1.381677e-02 2.837511e-02 -5.356113e-02 -3.315891e-02 -3.511874e-02 7.212235e-02 < Total dipole moment: 36 -3.965060e-02 -5.006000e-02 -2.304228e-02 6.789050e-02 -1.007818e-01 -1.272399e-01 -5.856765e-02 1.725605e-01 < Total dipole moment: 37 3.107745e-02 -8.285539e-02 -6.237263e-02 1.082643e-01 7.899100e-02 -2.105974e-01 -1.585355e-01 2.751806e-01 < Total dipole moment: 38 -6.955246e-02 -5.144557e-02 2.311789e-02 8.954680e-02 -1.767848e-01 -1.307616e-01 5.875983e-02 2.276053e-01 < Total dipole moment: 39 3.990340e-02 -1.335110e-03 -2.596584e-02 4.762655e-02 1.014244e-01 -3.393512e-03 -6.599859e-02 1.210547e-01 < Total dipole moment: 40 3.911667e-03 -4.029084e-02 -1.353672e-02 4.268367e-02 9.942468e-03 -1.024091e-01 -3.440691e-02 1.084911e-01 < Total dipole moment: 41 6.894290e-02 -2.008336e-02 -3.028286e-03 7.187235e-02 1.752354e-01 -5.104681e-02 -7.697136e-03 1.826813e-01 < Total dipole moment: 42 -4.334433e-03 -2.307551e-02 -1.085233e-02 2.586580e-02 -1.101703e-02 -5.865211e-02 -2.758387e-02 6.574431e-02 < Total dipole moment: 43 -8.564813e-02 -7.401196e-02 -3.340488e-02 1.180223e-01 -2.176959e-01 -1.881197e-01 -8.490674e-02 2.999828e-01 < Total dipole moment: 44 -1.999648e-02 -1.097586e-01 -7.549073e-02 1.347059e-01 -5.082600e-02 -2.789787e-01 -1.918783e-01 3.423882e-01 < Total dipole moment: 45 -1.238610e-01 -7.798164e-02 1.156194e-02 1.468208e-01 -3.148233e-01 -1.982096e-01 2.938752e-02 3.731814e-01 < Total dipole moment: 46 -1.213685e-02 -2.692903e-02 -3.874018e-02 4.871629e-02 -3.084881e-02 -6.844679e-02 -9.846773e-02 1.238245e-01 < Total dipole moment: 47 -5.583105e-02 -6.873384e-02 -2.688684e-02 9.254377e-02 -1.419084e-01 -1.747040e-01 -6.833954e-02 2.352228e-01 < Total dipole moment: 48 1.817865e-02 -4.576205e-02 -1.527956e-02 5.155670e-02 4.620552e-02 -1.163155e-01 -3.883679e-02 1.310441e-01 < Total dipole moment: 49 -5.731818e-02 -4.923919e-02 -2.265052e-02 7.888547e-02 -1.456883e-01 -1.251536e-01 -5.757188e-02 2.005069e-01 > Total dipole moment: 0 -1.929520e-02 -3.352850e-02 -1.480928e-02 4.142197e-02 -4.904351e-02 -8.522096e-02 -3.764145e-02 1.052842e-01 > Total dipole moment: 1 -1.926206e-02 -2.148880e-02 3.804405e-03 2.910789e-02 -4.895930e-02 -5.461910e-02 9.669834e-03 7.398489e-02 > Total dipole moment: 2 -6.924564e-03 -3.585507e-02 -1.072693e-02 3.806051e-02 -1.760049e-02 -9.113450e-02 -2.726514e-02 9.674018e-02 > Total dipole moment: 3 -6.760567e-02 -3.920933e-02 -2.073694e-02 8.085739e-02 -1.718365e-01 -9.966018e-02 -5.270807e-02 2.055190e-01 > Total dipole moment: 4 4.222063e-02 -5.981206e-02 -3.977077e-02 8.331734e-02 1.073142e-01 -1.520271e-01 -1.010872e-01 2.117716e-01 > Total dipole moment: 5 -2.889068e-03 -5.807903e-02 -4.300458e-02 7.232506e-02 -7.343279e-03 -1.476222e-01 -1.093068e-01 1.838320e-01 > Total dipole moment: 6 4.769714e-03 -2.519203e-02 -1.318935e-02 2.883310e-02 1.212341e-02 -6.403177e-02 -3.352400e-02 7.328645e-02 > Total dipole moment: 7 -6.407304e-02 -5.214022e-02 -2.679106e-02 8.684306e-02 -1.628575e-01 -1.325272e-01 -6.809610e-02 2.207331e-01 > Total dipole moment: 8 2.799456e-02 -9.104100e-03 -4.689696e-03 2.980895e-02 7.115509e-02 -2.314032e-02 -1.192002e-02 7.576680e-02 > Total dipole moment: 9 -1.522678e-02 -3.256214e-02 6.141202e-03 3.646727e-02 -3.870262e-02 -8.276471e-02 1.560938e-02 9.269058e-02 > Total dipole moment: 10 -3.093374e-02 -3.262693e-02 -1.605846e-02 4.774188e-02 -7.862574e-02 -8.292941e-02 -4.081654e-02 1.213478e-01 > Total dipole moment: 11 -1.939421e-02 -1.382625e-02 2.750739e-03 2.397639e-02 -4.929518e-02 -3.514283e-02 6.991682e-03 6.094191e-02 > Total dipole moment: 12 -1.746021e-02 -2.052368e-02 7.337773e-03 2.792711e-02 -4.437943e-02 -5.216601e-02 1.865076e-02 7.098365e-02 > Total dipole moment: 13 2.129008e-02 -1.049389e-02 1.818969e-03 2.380541e-02 5.411399e-02 -2.667281e-02 4.623359e-03 6.050734e-02 > Total dipole moment: 14 2.347011e-02 -1.955296e-02 -8.956133e-03 3.183358e-02 5.965509e-02 -4.969868e-02 -2.276422e-02 8.091291e-02 > Total dipole moment: 15 2.867863e-02 -1.742100e-02 -4.419487e-03 3.384505e-02 7.289383e-02 -4.427978e-02 -1.123322e-02 8.602554e-02 > Total dipole moment: 16 1.437948e-03 -7.553947e-02 -5.764522e-02 9.503290e-02 3.654899e-03 -1.920022e-01 -1.465196e-01 2.415496e-01 > Total dipole moment: 17 -9.202648e-02 -5.455772e-02 1.623193e-02 1.082076e-01 -2.339080e-01 -1.386719e-01 4.125746e-02 2.750364e-01 > Total dipole moment: 18 6.702777e-03 -8.484618e-03 -3.020972e-02 3.208649e-02 1.703676e-02 -2.156575e-02 -7.678546e-02 8.155575e-02 > Total dipole moment: 19 3.437315e-02 -2.579681e-02 -8.618527e-03 4.383227e-02 8.736784e-02 -6.556896e-02 -2.190612e-02 1.114105e-01 > Total dipole moment: 20 -3.401244e-02 -2.984632e-02 -1.722442e-02 4.841828e-02 -8.645100e-02 -7.586181e-02 -4.378012e-02 1.230670e-01 > Total dipole moment: 21 -2.845409e-02 -4.010746e-02 -1.717575e-02 5.208887e-02 -7.232311e-02 -1.019430e-01 -4.365641e-02 1.323967e-01 > Total dipole moment: 22 -9.772683e-02 -5.731135e-02 -1.473777e-02 1.142468e-01 -2.483969e-01 -1.456710e-01 -3.745968e-02 2.903864e-01 > Total dipole moment: 23 -5.162013e-02 -2.917668e-02 -2.805480e-02 6.559717e-02 -1.312053e-01 -7.415975e-02 -7.130819e-02 1.667314e-01 > Total dipole moment: 24 -3.336623e-02 -8.188309e-02 -4.722314e-02 1.002406e-01 -8.480851e-02 -2.081261e-01 -1.200293e-01 2.547862e-01 > Total dipole moment: 25 -1.026628e-01 -5.043532e-02 2.063650e-02 1.162293e-01 -2.609429e-01 -1.281938e-01 5.245276e-02 2.954254e-01 > Total dipole moment: 26 -1.708441e-03 -5.840939e-02 -5.788282e-02 8.224960e-02 -4.342425e-03 -1.484619e-01 -1.471235e-01 2.090577e-01 > Total dipole moment: 27 -3.587296e-02 -1.677715e-02 -1.554215e-02 4.254292e-02 -9.117998e-02 -4.264327e-02 -3.950421e-02 1.081333e-01 > Total dipole moment: 28 -7.581791e-02 -3.136956e-02 9.180179e-03 8.256319e-02 -1.927099e-01 -7.973348e-02 2.333369e-02 2.098547e-01 > Total dipole moment: 29 -4.820560e-03 6.504691e-03 -2.624322e-02 2.746371e-02 -1.225264e-02 1.653328e-02 -6.670363e-02 6.980581e-02 > Total dipole moment: 30 -7.063349e-02 -5.216954e-02 -9.168454e-03 8.828823e-02 -1.795325e-01 -1.326018e-01 -2.330389e-02 2.244063e-01 > Total dipole moment: 31 -1.532395e-02 -2.671817e-02 -7.098887e-03 3.160820e-02 -3.894961e-02 -6.791083e-02 -1.804357e-02 8.034005e-02 > Total dipole moment: 32 -2.298896e-02 -2.718611e-02 -2.196633e-02 4.183416e-02 -5.843211e-02 -6.910022e-02 -5.583286e-02 1.063318e-01 > Total dipole moment: 33 -8.530612e-03 -1.573032e-02 -7.551900e-03 1.942281e-02 -2.168266e-02 -3.998248e-02 -1.919502e-02 4.936786e-02 > Total dipole moment: 34 -2.916137e-02 -2.207271e-02 -8.601888e-03 3.757103e-02 -7.412082e-02 -5.610325e-02 -2.186382e-02 9.549606e-02 > Total dipole moment: 35 -2.084163e-02 -1.295533e-02 -1.397255e-02 2.823908e-02 -5.297414e-02 -3.292916e-02 -3.551468e-02 7.177661e-02 > Total dipole moment: 36 -3.918888e-02 -4.989385e-02 -2.325882e-02 6.757320e-02 -9.960821e-02 -1.268175e-01 -5.911804e-02 1.717540e-01 > Total dipole moment: 37 3.078626e-02 -8.252840e-02 -6.281584e-02 1.081876e-01 7.825089e-02 -2.097663e-01 -1.596620e-01 2.749855e-01 > Total dipole moment: 38 -6.914217e-02 -5.125772e-02 2.312387e-02 8.912187e-02 -1.757419e-01 -1.302842e-01 5.877503e-02 2.265252e-01 > Total dipole moment: 39 4.002368e-02 -1.440281e-03 -2.621867e-02 4.786844e-02 1.017301e-01 -3.660831e-03 -6.664122e-02 1.216695e-01 > Total dipole moment: 40 3.923489e-03 -4.015973e-02 -1.373269e-02 4.262376e-02 9.972517e-03 -1.020759e-01 -3.490502e-02 1.083388e-01 > Total dipole moment: 41 6.861532e-02 -2.005197e-02 -3.107942e-03 7.155280e-02 1.744028e-01 -5.096703e-02 -7.899603e-03 1.818691e-01 > Total dipole moment: 42 -4.443473e-03 -2.296233e-02 -1.098816e-02 2.584091e-02 -1.129418e-02 -5.836444e-02 -2.792913e-02 6.568106e-02 > Total dipole moment: 43 -8.473404e-02 -7.382995e-02 -3.372560e-02 1.173377e-01 -2.153725e-01 -1.876570e-01 -8.572193e-02 2.982427e-01 > Total dipole moment: 44 -1.978149e-02 -1.094043e-01 -7.604739e-02 1.346990e-01 -5.027953e-02 -2.780781e-01 -1.932932e-01 3.423707e-01 > Total dipole moment: 45 -1.229221e-01 -7.776763e-02 1.146302e-02 1.459077e-01 -3.124370e-01 -1.976656e-01 2.913610e-02 3.708605e-01 > Total dipole moment: 46 -1.148488e-02 -2.701008e-02 -3.910584e-02 4.889492e-02 -2.919167e-02 -6.865278e-02 -9.939715e-02 1.242785e-01 > Total dipole moment: 47 -5.523351e-02 -6.857232e-02 -2.718823e-02 9.215261e-02 -1.403896e-01 -1.742935e-01 -6.910560e-02 2.342286e-01 > Total dipole moment: 48 1.836290e-02 -4.570821e-02 -1.546676e-02 5.163001e-02 4.667383e-02 -1.161787e-01 -3.931259e-02 1.312304e-01 > Total dipole moment: 49 -5.691152e-02 -4.909909e-02 -2.289159e-02 7.857269e-02 -1.446547e-01 -1.247975e-01 -5.818463e-02 1.997119e-01 < Electronic dipole moment: 0 8.102830e-03 -2.238421e-02 -5.336749e-04 2.381163e-02 2.059534e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101409e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172381e-02 -6.274653e-02 9.044610e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462668e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642647e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532317e-02 8.904765e-02 1.780784e-01 -1.239898e-01 -6.436508e-02 2.263366e-01 < Electronic dipole moment: 5 2.483038e-02 -4.708161e-02 -2.860908e-02 6.042935e-02 6.311255e-02 -1.196696e-01 -7.271705e-02 1.535961e-01 < Electronic dipole moment: 6 3.245717e-02 -1.402109e-02 1.074481e-03 3.537250e-02 8.249791e-02 -3.563807e-02 2.731059e-03 8.990794e-02 < Electronic dipole moment: 7 -3.709578e-02 -4.104715e-02 -1.246685e-02 5.671321e-02 -9.428809e-02 -1.043315e-01 -3.168758e-02 1.441506e-01 < Electronic dipole moment: 8 5.535729e-02 2.197905e-03 9.620971e-03 5.623009e-02 1.407042e-01 5.586518e-03 2.445407e-02 1.429227e-01 < Electronic dipole moment: 9 1.237595e-02 -2.143715e-02 2.030762e-02 3.201742e-02 3.145653e-02 -5.448782e-02 5.161683e-02 8.138017e-02 < Electronic dipole moment: 10 -3.416968e-03 -2.151091e-02 -1.781655e-03 2.185336e-02 -8.685069e-03 -5.467530e-02 -4.528517e-03 5.554571e-02 < Electronic dipole moment: 11 7.936206e-03 -2.590653e-03 1.695409e-02 1.889804e-02 2.017183e-02 -6.584784e-03 4.309300e-02 4.803404e-02 < Electronic dipole moment: 12 9.970981e-03 -9.292091e-03 2.151146e-02 2.546579e-02 2.534371e-02 -2.361814e-02 5.467670e-02 6.472759e-02 < Electronic dipole moment: 13 4.906310e-02 7.217537e-04 1.598194e-02 5.160554e-02 1.247060e-01 1.834515e-03 4.062206e-02 1.311682e-01 < Electronic dipole moment: 14 5.127026e-02 -8.371808e-03 5.273728e-03 5.221627e-02 1.303160e-01 -2.127902e-02 1.340448e-02 1.327206e-01 < Electronic dipole moment: 15 5.650191e-02 -6.230035e-03 9.795267e-03 5.768212e-02 1.436136e-01 -1.583517e-02 2.489709e-02 1.466133e-01 < Electronic dipole moment: 16 2.915260e-02 -6.458121e-02 -4.315344e-02 8.296279e-02 7.409853e-02 -1.641491e-01 -1.096851e-01 2.108704e-01 < Electronic dipole moment: 17 -6.502089e-02 -4.348765e-02 3.035764e-02 8.390756e-02 -1.652667e-01 -1.105346e-01 7.716143e-02 2.132718e-01 < Electronic dipole moment: 18 3.398048e-02 2.856631e-03 -1.584998e-02 3.760393e-02 8.636979e-02 7.260834e-03 -4.028664e-02 9.557967e-02 < Electronic dipole moment: 19 6.204800e-02 -1.458616e-02 5.581593e-03 6.398331e-02 1.577103e-01 -3.707432e-02 1.418700e-02 1.626294e-01 < Electronic dipole moment: 20 -6.568932e-03 -1.870537e-02 -2.962469e-03 2.004540e-02 -1.669656e-02 -4.754432e-02 -7.529846e-03 5.095033e-02 < Electronic dipole moment: 21 -1.094027e-03 -2.898218e-02 -2.883294e-03 2.914579e-02 -2.780740e-03 -7.366537e-02 -7.328604e-03 7.408122e-02 < Electronic dipole moment: 22 -7.092674e-02 -4.625195e-02 -4.602954e-04 8.467619e-02 -1.802778e-01 -1.175607e-01 -1.169955e-03 2.152254e-01 < Electronic dipole moment: 23 -2.463123e-02 -1.802329e-02 -1.372823e-02 3.346641e-02 -6.260635e-02 -4.581064e-02 -3.489369e-02 8.506315e-02 < Electronic dipole moment: 24 -5.957964e-03 -7.094837e-02 -3.275097e-02 7.836961e-02 -1.514364e-02 -1.803328e-01 -8.324468e-02 1.991957e-01 < Electronic dipole moment: 25 -7.575581e-02 -3.935487e-02 3.473985e-02 9.216619e-02 -1.925521e-01 -1.000301e-01 8.829992e-02 2.342631e-01 < Electronic dipole moment: 26 2.584433e-02 -4.739751e-02 -4.339061e-02 6.926181e-02 6.568974e-02 -1.204725e-01 -1.102879e-01 1.760460e-01 < Electronic dipole moment: 27 -8.896782e-03 -5.516402e-03 -1.203550e-03 1.053717e-02 -2.261337e-02 -1.402130e-02 -3.059119e-03 2.678282e-02 < Electronic dipole moment: 28 -4.877586e-02 -2.020707e-02 2.329626e-02 5.770724e-02 -1.239759e-01 -5.136127e-02 5.921320e-02 1.466772e-01 < Electronic dipole moment: 29 2.231504e-02 1.785089e-02 -1.190346e-02 3.095655e-02 5.671919e-02 4.537245e-02 -3.025559e-02 7.868371e-02 < Electronic dipole moment: 30 -4.355538e-02 -4.109643e-02 5.096251e-03 6.009958e-02 -1.107068e-01 -1.044567e-01 1.295338e-02 1.527579e-01 < Electronic dipole moment: 31 1.206848e-02 -1.553846e-02 7.092735e-03 2.091409e-02 3.067502e-02 -3.949484e-02 1.802794e-02 5.315831e-02 < Electronic dipole moment: 32 4.328017e-03 -1.602115e-02 -7.642586e-03 1.827069e-02 1.100072e-02 -4.072172e-02 -1.942552e-02 4.643948e-02 < Electronic dipole moment: 33 1.894396e-02 -4.518718e-03 6.646839e-03 2.057846e-02 4.815076e-02 -1.148544e-02 1.689458e-02 5.230523e-02 < Electronic dipole moment: 34 -1.804223e-03 -1.086681e-02 5.578321e-03 1.234749e-02 -4.585879e-03 -2.762069e-02 1.417868e-02 3.138420e-02 < Electronic dipole moment: 35 6.570416e-03 -1.818513e-03 3.012728e-04 6.824084e-03 1.670033e-02 -4.622199e-03 7.657591e-04 1.734509e-02 < Electronic dipole moment: 36 -1.200762e-02 -3.883280e-02 -8.924237e-03 4.161503e-02 -3.052033e-02 -9.870314e-02 -2.268315e-02 1.057749e-01 < Electronic dipole moment: 37 5.872043e-02 -7.162819e-02 -4.825459e-02 1.044375e-01 1.492525e-01 -1.820607e-01 -1.226510e-01 2.654537e-01 < Electronic dipole moment: 38 -4.190948e-02 -4.021837e-02 3.723594e-02 6.899592e-02 -1.065233e-01 -1.022249e-01 9.464433e-02 1.753702e-01 < Electronic dipole moment: 39 6.754638e-02 9.892093e-03 -1.184779e-02 6.928735e-02 1.716858e-01 2.514320e-02 -3.011409e-02 1.761109e-01 < Electronic dipole moment: 40 3.155465e-02 -2.906363e-02 5.813286e-04 4.290371e-02 8.020393e-02 -7.387240e-02 1.477590e-03 1.090504e-01 < Electronic dipole moment: 41 9.658588e-02 -8.856154e-03 1.108976e-02 9.762298e-02 2.454969e-01 -2.251010e-02 2.818736e-02 2.481329e-01 < Electronic dipole moment: 42 2.330855e-02 -1.184831e-02 3.265718e-03 2.635025e-02 5.924443e-02 -3.011540e-02 8.300629e-03 6.697567e-02 < Electronic dipole moment: 43 -5.800515e-02 -6.278476e-02 -1.928683e-02 8.762708e-02 -1.474344e-01 -1.595830e-01 -4.902224e-02 2.227259e-01 < Electronic dipole moment: 44 7.646499e-03 -9.853143e-02 -6.137268e-02 1.163336e-01 1.943546e-02 -2.504420e-01 -1.559938e-01 2.956907e-01 < Electronic dipole moment: 45 -9.621802e-02 -6.675444e-02 2.567998e-02 1.198896e-01 -2.445619e-01 -1.696729e-01 6.527202e-02 3.047291e-01 < Electronic dipole moment: 46 1.550613e-02 -1.570183e-02 -2.462213e-02 3.306413e-02 3.941266e-02 -3.991008e-02 -6.258323e-02 8.404066e-02 < Electronic dipole moment: 47 -2.818807e-02 -5.750664e-02 -1.276879e-02 6.530408e-02 -7.164694e-02 -1.461673e-01 -3.245504e-02 1.659864e-01 < Electronic dipole moment: 48 4.582163e-02 -3.453484e-02 -1.161519e-03 5.739012e-02 1.164670e-01 -8.777883e-02 -2.952286e-03 1.458712e-01 < Electronic dipole moment: 49 -2.967520e-02 -3.801199e-02 -8.532470e-03 4.897276e-02 -7.542684e-02 -9.661686e-02 -2.168738e-02 1.244764e-01 > Electronic dipole moment: 0 8.139140e-03 -2.235410e-02 -6.558054e-04 2.379877e-02 2.068763e-02 -5.681846e-02 -1.666892e-03 6.049044e-02 > Electronic dipole moment: 1 8.172273e-03 -1.031440e-02 1.795788e-02 2.226339e-02 2.077185e-02 -2.621660e-02 4.564440e-02 5.658790e-02 > Electronic dipole moment: 2 2.050977e-02 -2.468067e-02 3.426548e-03 3.227270e-02 5.213066e-02 -6.273201e-02 8.709418e-03 8.202904e-02 > Electronic dipole moment: 3 -4.017133e-02 -2.803493e-02 -6.583466e-03 4.942706e-02 -1.021054e-01 -7.125769e-02 -1.673351e-02 1.256311e-01 > Electronic dipole moment: 4 6.965497e-02 -4.863766e-02 -2.561729e-02 8.873377e-02 1.770453e-01 -1.236246e-01 -6.511267e-02 2.255388e-01 > Electronic dipole moment: 5 2.454527e-02 -4.690463e-02 -2.885110e-02 6.029014e-02 6.238787e-02 -1.192197e-01 -7.333220e-02 1.532423e-01 > Electronic dipole moment: 6 3.220405e-02 -1.401763e-02 9.641257e-04 3.513580e-02 8.185455e-02 -3.562927e-02 2.450564e-03 8.930632e-02 > Electronic dipole moment: 7 -3.663870e-02 -4.096582e-02 -1.263758e-02 5.639416e-02 -9.312631e-02 -1.041247e-01 -3.212154e-02 1.433397e-01 > Electronic dipole moment: 8 5.542890e-02 2.070300e-03 9.463783e-03 5.626910e-02 1.408862e-01 5.262178e-03 2.405454e-02 1.430218e-01 > Electronic dipole moment: 9 1.220756e-02 -2.138773e-02 2.029468e-02 3.191134e-02 3.102852e-02 -5.436221e-02 5.158394e-02 8.111055e-02 > Electronic dipole moment: 10 -3.499403e-03 -2.145253e-02 -1.904980e-03 2.181939e-02 -8.894596e-03 -5.452691e-02 -4.841977e-03 5.545937e-02 > Electronic dipole moment: 11 8.040125e-03 -2.651849e-03 1.690422e-02 1.890578e-02 2.043596e-02 -6.740330e-03 4.296624e-02 4.805371e-02 > Electronic dipole moment: 12 9.974128e-03 -9.349284e-03 2.149125e-02 2.547089e-02 2.535171e-02 -2.376351e-02 5.462532e-02 6.474056e-02 > Electronic dipole moment: 13 4.872441e-02 6.805119e-04 1.597245e-02 5.128012e-02 1.238451e-01 1.729689e-03 4.059792e-02 1.303411e-01 > Electronic dipole moment: 14 5.090445e-02 -8.378561e-03 5.197345e-03 5.185051e-02 1.293862e-01 -2.129618e-02 1.321034e-02 1.317909e-01 > Electronic dipole moment: 15 5.611297e-02 -6.246601e-03 9.733992e-03 5.729255e-02 1.426250e-01 -1.587728e-02 2.474134e-02 1.456232e-01 > Electronic dipole moment: 16 2.887229e-02 -6.436507e-02 -4.349174e-02 8.287342e-02 7.338604e-02 -1.635997e-01 -1.105450e-01 2.106433e-01 > Electronic dipole moment: 17 -6.459214e-02 -4.338332e-02 3.038541e-02 8.353161e-02 -1.641769e-01 -1.102694e-01 7.723202e-02 2.123162e-01 > Electronic dipole moment: 18 3.413711e-02 2.689782e-03 -1.605624e-02 3.782037e-02 8.676791e-02 6.836745e-03 -4.081090e-02 9.612981e-02 > Electronic dipole moment: 19 6.180748e-02 -1.462241e-02 5.534951e-03 6.375434e-02 1.570990e-01 -3.716647e-02 1.406845e-02 1.620474e-01 > Electronic dipole moment: 20 -6.578098e-03 -1.867192e-02 -3.070944e-03 2.003354e-02 -1.671986e-02 -4.745931e-02 -7.805561e-03 5.092020e-02 > Electronic dipole moment: 21 -1.019756e-03 -2.893306e-02 -3.022269e-03 2.910835e-02 -2.591961e-03 -7.354052e-02 -7.681844e-03 7.398606e-02 > Electronic dipole moment: 22 -7.029249e-02 -4.613695e-02 -5.842905e-04 8.408326e-02 -1.786657e-01 -1.172685e-01 -1.485119e-03 2.137184e-01 > Electronic dipole moment: 23 -2.418579e-02 -1.800228e-02 -1.390132e-02 3.320062e-02 -6.147417e-02 -4.575725e-02 -3.533363e-02 8.438759e-02 > Electronic dipole moment: 24 -5.931890e-03 -7.070869e-02 -3.306966e-02 7.828480e-02 -1.507736e-02 -1.797236e-01 -8.405472e-02 1.989801e-01 > Electronic dipole moment: 25 -7.522848e-02 -3.926092e-02 3.478998e-02 9.171197e-02 -1.912118e-01 -9.979132e-02 8.842732e-02 2.331086e-01 > Electronic dipole moment: 26 2.572590e-02 -4.723499e-02 -4.372934e-02 6.931970e-02 6.538872e-02 -1.200594e-01 -1.111489e-01 1.761931e-01 > Electronic dipole moment: 27 -8.438620e-03 -5.602748e-03 -1.388669e-03 1.022397e-02 -2.144884e-02 -1.424077e-02 -3.529646e-03 2.598674e-02 > Electronic dipole moment: 28 -4.838357e-02 -2.019516e-02 2.333366e-02 5.738705e-02 -1.229788e-01 -5.133098e-02 5.930825e-02 1.458634e-01 > Electronic dipole moment: 29 2.261378e-02 1.767909e-02 -1.208974e-02 3.114635e-02 5.747850e-02 4.493578e-02 -3.072907e-02 7.916614e-02 > Electronic dipole moment: 30 -4.319915e-02 -4.099514e-02 4.985024e-03 5.976302e-02 -1.098013e-01 -1.041993e-01 1.267067e-02 1.519025e-01 > Electronic dipole moment: 31 1.211039e-02 -1.554377e-02 7.054592e-03 2.092935e-02 3.078154e-02 -3.950833e-02 1.793099e-02 5.319710e-02 > Electronic dipole moment: 32 4.445382e-03 -1.601171e-02 -7.812853e-03 1.836238e-02 1.129904e-02 -4.069773e-02 -1.985829e-02 4.667253e-02 > Electronic dipole moment: 33 1.890373e-02 -4.555916e-03 6.601579e-03 2.053504e-02 4.804849e-02 -1.157999e-02 1.677954e-02 5.219489e-02 > Electronic dipole moment: 34 -1.727030e-03 -1.089831e-02 5.551590e-03 1.235216e-02 -4.389674e-03 -2.770075e-02 1.411074e-02 3.139608e-02 > Electronic dipole moment: 35 6.592712e-03 -1.780926e-03 1.809313e-04 6.831419e-03 1.675701e-02 -4.526663e-03 4.598815e-04 1.736374e-02 > Electronic dipole moment: 36 -1.175454e-02 -3.871945e-02 -9.105345e-03 4.147617e-02 -2.987707e-02 -9.841504e-02 -2.314348e-02 1.054219e-01 > Electronic dipole moment: 37 5.822060e-02 -7.135400e-02 -4.866236e-02 1.041588e-01 1.479820e-01 -1.813638e-01 -1.236874e-01 2.647453e-01 > Electronic dipole moment: 38 -4.170783e-02 -4.008332e-02 3.727735e-02 6.881727e-02 -1.060108e-01 -1.018817e-01 9.474959e-02 1.749161e-01 > Electronic dipole moment: 39 6.745802e-02 9.734119e-03 -1.206519e-02 6.921637e-02 1.714612e-01 2.474167e-02 -3.066666e-02 1.759305e-01 > Electronic dipole moment: 40 3.135783e-02 -2.898533e-02 4.207902e-04 4.270410e-02 7.970366e-02 -7.367338e-02 1.069542e-03 1.085430e-01 > Electronic dipole moment: 41 9.604966e-02 -8.877569e-03 1.104554e-02 9.708940e-02 2.441339e-01 -2.256453e-02 2.807496e-02 2.467767e-01 > Electronic dipole moment: 42 2.299086e-02 -1.178793e-02 3.165316e-03 2.602987e-02 5.843696e-02 -2.996194e-02 8.045432e-03 6.616136e-02 > Electronic dipole moment: 43 -5.729971e-02 -6.265554e-02 -1.957212e-02 8.713232e-02 -1.456414e-01 -1.592545e-01 -4.974737e-02 2.214683e-01 > Electronic dipole moment: 44 7.652851e-03 -9.822992e-02 -6.189391e-02 1.163552e-01 1.945161e-02 -2.496756e-01 -1.573187e-01 2.957455e-01 > Electronic dipole moment: 45 -9.548780e-02 -6.659323e-02 2.561650e-02 1.192006e-01 -2.427058e-01 -1.692631e-01 6.511066e-02 3.029778e-01 > Electronic dipole moment: 46 1.594945e-02 -1.583568e-02 -2.495236e-02 3.358235e-02 4.053947e-02 -4.025028e-02 -6.342259e-02 8.535783e-02 > Electronic dipole moment: 47 -2.779917e-02 -5.739792e-02 -1.303475e-02 6.509393e-02 -7.065847e-02 -1.458910e-01 -3.313104e-02 1.654523e-01 > Electronic dipole moment: 48 4.579723e-02 -3.453381e-02 -1.313282e-03 5.737330e-02 1.164050e-01 -8.777622e-02 -3.338030e-03 1.458284e-01 > Electronic dipole moment: 49 -2.947718e-02 -3.792469e-02 -8.738112e-03 4.882152e-02 -7.492355e-02 -9.639497e-02 -2.221007e-02 1.240920e-01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132945e-02 2.585619e-01 -3.413876e-01 -5.315022e-01 -1.813014e-01 6.571988e-01 < Transition dipole moment: 0 -> 2 -3.071363e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806628e-02 -1.256214e-01 -3.321202e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150326e-02 1.308018e+00 4.116182e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.543924e-03 -4.966527e-02 -8.552531e-02 9.900437e-02 -1.154950e-02 -1.262366e-01 -2.173837e-01 2.516441e-01 < Transition dipole moment: 0 -> 5 -1.579126e-02 1.010492e-02 1.053575e-02 2.150524e-02 -4.013740e-02 2.568415e-02 2.677921e-02 5.466089e-02 < Transition dipole moment: 0 -> 6 1.807764e-02 5.258976e-03 7.164619e-03 2.014422e-02 4.594878e-02 1.336699e-02 1.821065e-02 5.120150e-02 < Transition dipole moment: 0 -> 7 1.637863e+00 -2.180704e-01 -4.611152e-02 1.652960e+00 4.163033e+00 -5.542799e-01 -1.172038e-01 4.201405e+00 < Transition dipole moment: 0 -> 8 1.829364e-02 -2.559794e-02 5.811481e-01 5.819992e-01 4.649781e-02 -6.506348e-02 1.477132e+00 1.479295e+00 < Transition dipole moment: 0 -> 9 2.928830e-02 1.100173e-01 6.357494e-01 6.458630e-01 7.444345e-02 2.796362e-01 1.615914e+00 1.641620e+00 < Transition dipole moment: 0 -> 10 -9.869029e-02 -7.838120e-01 5.922008e-02 7.922172e-01 -2.508457e-01 -1.992252e+00 1.505225e-01 2.013616e+00 < Transition dipole moment: 0 -> 11 2.071574e-02 3.470872e-01 -4.741673e-02 3.509231e-01 5.265417e-02 8.822078e-01 -1.205213e-01 8.919576e-01 < Transition dipole moment: 0 -> 12 9.116894e-03 4.694404e-02 3.982806e-01 4.011413e-01 2.317284e-02 1.193199e-01 1.012329e+00 1.019600e+00 < Transition dipole moment: 0 -> 13 7.531005e-04 7.865691e-03 -5.996540e-02 6.048376e-02 1.914191e-03 1.999260e-02 -1.524169e-01 1.537344e-01 < Transition dipole moment: 0 -> 14 -5.874293e-03 2.027407e-02 -8.196198e-03 2.264338e-02 -1.493097e-02 5.153155e-02 -2.083266e-02 5.755375e-02 < Transition dipole moment: 0 -> 15 -2.890001e-03 -1.831966e-04 9.704517e-03 1.012735e-02 -7.345651e-03 -4.656393e-04 2.466643e-02 2.574117e-02 < Transition dipole moment: 0 -> 16 7.720986e-03 -5.565503e-02 -9.779303e-02 1.127855e-01 1.962479e-02 -1.414610e-01 -2.485651e-01 2.866722e-01 < Transition dipole moment: 0 -> 17 1.562752e-02 -2.722547e-02 -6.100668e-01 6.108739e-01 3.972120e-02 -6.920026e-02 -1.550635e+00 1.552687e+00 < Transition dipole moment: 0 -> 18 3.652211e-02 -6.818261e-01 5.049519e-02 6.846681e-01 9.282996e-02 -1.733029e+00 1.283460e-01 1.740253e+00 < Transition dipole moment: 0 -> 19 -9.213013e-03 -4.005226e-02 -3.687877e-02 5.521872e-02 -2.341715e-02 -1.018027e-01 -9.373651e-02 1.403520e-01 < Transition dipole moment: 0 -> 20 -1.334495e-01 -1.682490e-02 -2.218185e-02 1.363227e-01 -3.391948e-01 -4.276463e-02 -5.638064e-02 3.464978e-01 < Transition dipole moment: 0 -> 21 3.687760e-01 9.533066e-02 1.508579e-02 3.811971e-01 9.373353e-01 2.423064e-01 3.834427e-02 9.689067e-01 < Transition dipole moment: 0 -> 22 -1.032072e-02 -6.820121e-03 -8.219314e-03 1.485222e-02 -2.623266e-02 -1.733502e-02 -2.089142e-02 3.775058e-02 < Transition dipole moment: 0 -> 23 -1.293039e-02 3.124697e-03 -2.501861e-03 1.353581e-02 -3.286579e-02 7.942189e-03 -6.359097e-03 3.440460e-02 < Transition dipole moment: 0 -> 24 -4.808041e-03 3.781208e-02 7.290606e-01 7.300563e-01 -1.222082e-02 9.610875e-02 1.853088e+00 1.855618e+00 < Transition dipole moment: 0 -> 25 -1.431905e-03 2.724333e-02 -7.444763e-02 7.928870e-02 -3.639539e-03 6.924565e-02 -1.892270e-01 2.015318e-01 < Transition dipole moment: 0 -> 26 -1.548102e-04 6.800828e-01 -9.084974e-03 6.801435e-01 -3.934882e-04 1.728598e+00 -2.309171e-02 1.728753e+00 < Transition dipole moment: 0 -> 27 -9.372887e-04 5.770661e-02 2.510818e-03 5.776881e-02 -2.382351e-03 1.466756e-01 6.381863e-03 1.468337e-01 < Transition dipole moment: 0 -> 28 -1.216813e-03 -2.417227e-02 3.023002e-02 3.872510e-02 -3.092830e-03 -6.143980e-02 7.683706e-02 9.842941e-02 < Transition dipole moment: 0 -> 29 3.564147e-03 -4.501980e-02 7.183911e-03 4.572848e-02 9.059160e-03 -1.144289e-01 1.825968e-02 1.162302e-01 < Transition dipole moment: 0 -> 30 1.438673e-03 -1.860124e-02 -2.991912e-02 3.525946e-02 3.656744e-03 -4.727965e-02 -7.604682e-02 8.962062e-02 < Transition dipole moment: 0 -> 31 5.075408e-02 -3.928789e-02 1.223003e-02 6.533826e-02 1.290040e-01 -9.985988e-02 3.108564e-02 1.660733e-01 < Transition dipole moment: 0 -> 32 2.583996e-02 -2.135566e-02 1.884349e-02 3.845576e-02 6.567865e-02 -5.428069e-02 4.789538e-02 9.774480e-02 < Transition dipole moment: 0 -> 33 -1.637525e-03 -3.440173e-02 8.556090e-02 9.223246e-02 -4.162173e-03 -8.744048e-02 2.174742e-01 2.344316e-01 < Transition dipole moment: 0 -> 34 4.470695e-03 1.497148e-01 -3.864041e-01 4.144184e-01 1.136337e-02 3.805370e-01 -9.821415e-01 1.053347e+00 < Transition dipole moment: 0 -> 35 -9.382934e-03 -3.999360e-01 -1.386069e-01 4.233777e-01 -2.384904e-02 -1.016536e+00 -3.523036e-01 1.076119e+00 < Transition dipole moment: 0 -> 36 -3.912297e-02 -8.563238e-04 -1.266551e-03 3.915283e-02 -9.944068e-02 -2.176559e-03 -3.219251e-03 9.951658e-02 < Transition dipole moment: 0 -> 37 1.133687e+00 -1.795952e-02 -3.811707e-04 1.133829e+00 2.881544e+00 -4.564856e-02 -9.688396e-04 2.881906e+00 < Transition dipole moment: 0 -> 38 -8.987726e-02 3.496152e-03 1.001176e-02 9.050072e-02 -2.284453e-01 8.886335e-03 2.544737e-02 2.300299e-01 < Transition dipole moment: 0 -> 39 -6.738036e-02 4.322836e-03 1.926311e-03 6.754635e-02 -1.712638e-01 1.098756e-02 4.896196e-03 1.716857e-01 < Transition dipole moment: 0 -> 40 -5.037982e-03 4.537503e-03 1.929392e-03 7.049308e-03 -1.280527e-02 1.153318e-02 4.904026e-03 1.791756e-02 < Transition dipole moment: 0 -> 41 1.995570e-02 -1.518906e-03 -7.308582e-02 7.577648e-02 5.072235e-02 -3.860676e-03 -1.857657e-01 1.926046e-01 < Transition dipole moment: 0 -> 42 6.231263e-02 -8.619228e-02 2.708729e-03 1.063922e-01 1.583830e-01 -2.190790e-01 6.884905e-03 2.704222e-01 < Transition dipole moment: 0 -> 43 1.151449e+00 -1.246673e-02 3.548473e-03 1.151522e+00 2.926692e+00 -3.168727e-02 9.019319e-03 2.926877e+00 < Transition dipole moment: 0 -> 44 1.807218e-02 4.051480e-04 -1.130574e-02 2.132106e-02 4.593491e-02 1.029784e-03 -2.873633e-02 5.419274e-02 < Transition dipole moment: 0 -> 45 -7.079029e-02 -3.190818e-02 -3.060330e-01 3.157302e-01 -1.799310e-01 -8.110252e-02 -7.778584e-01 8.025064e-01 < Transition dipole moment: 0 -> 46 -2.873729e-01 -2.795435e-01 3.245682e-02 4.022203e-01 -7.304291e-01 -7.105289e-01 8.249703e-02 1.022342e+00 < Transition dipole moment: 0 -> 47 -8.013169e-01 9.581459e-02 1.157531e-02 8.071080e-01 -2.036745e+00 2.435364e-01 2.942151e-02 2.051464e+00 < Transition dipole moment: 0 -> 48 -5.411954e-04 -6.376765e-03 -1.085066e-02 1.259733e-02 -1.375582e-03 -1.620812e-02 -2.757963e-02 3.201924e-02 < Transition dipole moment: 0 -> 49 -2.628545e-03 5.679323e-03 -4.730407e-03 7.844788e-03 -6.681095e-03 1.443540e-02 -1.202350e-02 1.993947e-02 > Transition dipole moment: 0 -> 1 -1.336092e-01 -2.089124e-01 -6.782376e-02 2.570912e-01 -3.396009e-01 -5.310025e-01 -1.723908e-01 6.534608e-01 > Transition dipole moment: 0 -> 2 -3.090700e-02 -4.898058e-02 -1.306836e+00 1.308118e+00 -7.855778e-02 -1.244962e-01 -3.321646e+00 3.324906e+00 > Transition dipole moment: 0 -> 3 1.622579e-01 1.296464e+00 -6.048065e-02 1.307977e+00 4.124185e-01 3.295283e+00 -1.537265e-01 3.324547e+00 > Transition dipole moment: 0 -> 4 -4.517742e-03 -4.993150e-02 -8.504254e-02 9.872081e-02 -1.148296e-02 -1.269132e-01 -2.161566e-01 2.509233e-01 > Transition dipole moment: 0 -> 5 -1.577830e-02 9.743694e-03 1.064352e-02 2.138174e-02 -4.010445e-02 2.476601e-02 2.705313e-02 5.434697e-02 > Transition dipole moment: 0 -> 6 1.792496e-02 5.210960e-03 7.178597e-03 1.999976e-02 4.556071e-02 1.324494e-02 1.824618e-02 5.083433e-02 > Transition dipole moment: 0 -> 7 1.637884e+00 -2.181615e-01 -4.597265e-02 1.652989e+00 4.163087e+00 -5.545112e-01 -1.168508e-01 4.201480e+00 > Transition dipole moment: 0 -> 8 1.820133e-02 -2.565114e-02 5.828673e-01 5.837153e-01 4.626317e-02 -6.519870e-02 1.481501e+00 1.483657e+00 > Transition dipole moment: 0 -> 9 2.904049e-02 1.095615e-01 6.343666e-01 6.444129e-01 7.381359e-02 2.784776e-01 1.612399e+00 1.637935e+00 > Transition dipole moment: 0 -> 10 -9.862187e-02 -7.840374e-01 5.855957e-02 7.923826e-01 -2.506718e-01 -1.992825e+00 1.488436e-01 2.014036e+00 > Transition dipole moment: 0 -> 11 2.068823e-02 3.469704e-01 -4.727915e-02 3.507874e-01 5.258424e-02 8.819110e-01 -1.201716e-01 8.916128e-01 > Transition dipole moment: 0 -> 12 9.117841e-03 4.681132e-02 3.983873e-01 4.012317e-01 2.317525e-02 1.189825e-01 1.012600e+00 1.019830e+00 > Transition dipole moment: 0 -> 13 7.722562e-04 7.947754e-03 -5.984878e-02 6.037913e-02 1.962880e-03 2.020118e-02 -1.521205e-01 1.534685e-01 > Transition dipole moment: 0 -> 14 -5.868963e-03 2.016079e-02 -8.221178e-03 2.254972e-02 -1.491742e-02 5.124362e-02 -2.089615e-02 5.731568e-02 > Transition dipole moment: 0 -> 15 -2.927206e-03 -2.315869e-04 9.569766e-03 1.001012e-02 -7.440218e-03 -5.886354e-04 2.432392e-02 2.544320e-02 > Transition dipole moment: 0 -> 16 7.654361e-03 -5.536878e-02 -9.818100e-02 1.129770e-01 1.945545e-02 -1.407334e-01 -2.495513e-01 2.871589e-01 > Transition dipole moment: 0 -> 17 1.559336e-02 -2.678129e-02 -6.099372e-01 6.107239e-01 3.963437e-02 -6.807127e-02 -1.550306e+00 1.552306e+00 > Transition dipole moment: 0 -> 18 3.659167e-02 -6.817615e-01 5.005568e-02 6.845752e-01 9.300678e-02 -1.732865e+00 1.272289e-01 1.740017e+00 > Transition dipole moment: 0 -> 19 -9.335301e-03 -4.045015e-02 -3.671733e-02 5.542134e-02 -2.372797e-02 -1.028140e-01 -9.332617e-02 1.408670e-01 > Transition dipole moment: 0 -> 20 -1.337412e-01 -1.685663e-02 -2.225692e-02 1.366244e-01 -3.399363e-01 -4.284528e-02 -5.657147e-02 3.472647e-01 > Transition dipole moment: 0 -> 21 3.687458e-01 9.539125e-02 1.500456e-02 3.811799e-01 9.372586e-01 2.424604e-01 3.813780e-02 9.688628e-01 > Transition dipole moment: 0 -> 22 -1.036736e-02 -6.863320e-03 -8.156550e-03 1.486999e-02 -2.635121e-02 -1.744482e-02 -2.073189e-02 3.779576e-02 > Transition dipole moment: 0 -> 23 -1.293108e-02 3.133158e-03 -2.527418e-03 1.354317e-02 -3.286753e-02 7.963694e-03 -6.424056e-03 3.442330e-02 > Transition dipole moment: 0 -> 24 -4.812683e-03 3.719561e-02 7.289738e-01 7.299380e-01 -1.223262e-02 9.454183e-02 1.852867e+00 1.855318e+00 > Transition dipole moment: 0 -> 25 -1.411351e-03 2.721056e-02 -7.489676e-02 7.969901e-02 -3.587297e-03 6.916236e-02 -1.903686e-01 2.025747e-01 > Transition dipole moment: 0 -> 26 -1.575432e-04 6.801182e-01 -8.475174e-03 6.801711e-01 -4.004349e-04 1.728688e+00 -2.154175e-02 1.728823e+00 > Transition dipole moment: 0 -> 27 -9.434142e-04 5.783483e-02 2.634123e-03 5.790248e-02 -2.397920e-03 1.470015e-01 6.695273e-03 1.471734e-01 > Transition dipole moment: 0 -> 28 -1.212639e-03 -2.431021e-02 3.013138e-02 3.873444e-02 -3.082222e-03 -6.179039e-02 7.658636e-02 9.845315e-02 > Transition dipole moment: 0 -> 29 3.558123e-03 -4.473707e-02 7.273974e-03 4.546401e-02 9.043849e-03 -1.137103e-01 1.848860e-02 1.155580e-01 > Transition dipole moment: 0 -> 30 1.439241e-03 -1.871508e-02 -2.977551e-02 3.519811e-02 3.658186e-03 -4.756900e-02 -7.568181e-02 8.946468e-02 > Transition dipole moment: 0 -> 31 5.080896e-02 -3.937926e-02 1.230342e-02 6.544960e-02 1.291435e-01 -1.000921e-01 3.127217e-02 1.663563e-01 > Transition dipole moment: 0 -> 32 2.579048e-02 -2.131416e-02 1.896523e-02 3.845936e-02 6.555288e-02 -5.417520e-02 4.820482e-02 9.775396e-02 > Transition dipole moment: 0 -> 33 -1.643050e-03 -3.433042e-02 8.550727e-02 9.215623e-02 -4.176217e-03 -8.725925e-02 2.173379e-01 2.342378e-01 > Transition dipole moment: 0 -> 34 4.389565e-03 1.456515e-01 -3.877730e-01 4.142482e-01 1.115716e-02 3.702093e-01 -9.856209e-01 1.052914e+00 > Transition dipole moment: 0 -> 35 -9.435021e-03 -4.013769e-01 -1.347441e-01 4.234955e-01 -2.398144e-02 -1.020198e+00 -3.424854e-01 1.076418e+00 > Transition dipole moment: 0 -> 36 -3.876456e-02 -8.579079e-04 -1.271276e-03 3.879489e-02 -9.852970e-02 -2.180585e-03 -3.231263e-03 9.860679e-02 > Transition dipole moment: 0 -> 37 1.133735e+00 -1.796511e-02 -3.796523e-04 1.133878e+00 2.881668e+00 -4.566276e-02 -9.649802e-04 2.882030e+00 > Transition dipole moment: 0 -> 38 -8.996189e-02 3.510303e-03 9.948546e-03 9.057835e-02 -2.286604e-01 8.922303e-03 2.528669e-02 2.302272e-01 > Transition dipole moment: 0 -> 39 -6.695031e-02 4.267486e-03 1.959857e-03 6.711480e-02 -1.701708e-01 1.084687e-02 4.981461e-03 1.705888e-01 > Transition dipole moment: 0 -> 40 -4.943389e-03 4.536592e-03 1.958521e-03 6.989532e-03 -1.256484e-02 1.153087e-02 4.978066e-03 1.776562e-02 > Transition dipole moment: 0 -> 41 1.984228e-02 -1.462858e-03 -7.307007e-02 7.573039e-02 5.043405e-02 -3.718214e-03 -1.857256e-01 1.924875e-01 > Transition dipole moment: 0 -> 42 6.234007e-02 -8.617938e-02 2.652900e-03 1.063965e-01 1.584527e-01 -2.190462e-01 6.743001e-03 2.704329e-01 > Transition dipole moment: 0 -> 43 1.151381e+00 -1.247547e-02 3.556916e-03 1.151454e+00 2.926518e+00 -3.170949e-02 9.040781e-03 2.926704e+00 > Transition dipole moment: 0 -> 44 1.793409e-02 4.520086e-04 -1.132213e-02 2.121383e-02 4.558391e-02 1.148892e-03 -2.877800e-02 5.392018e-02 > Transition dipole moment: 0 -> 45 -7.046896e-02 -3.164535e-02 -3.060466e-01 3.156451e-01 -1.791143e-01 -8.043447e-02 -7.778931e-01 8.022900e-01 > Transition dipole moment: 0 -> 46 -2.879563e-01 -2.795077e-01 3.217090e-02 4.025896e-01 -7.319120e-01 -7.104379e-01 8.177028e-02 1.023281e+00 > Transition dipole moment: 0 -> 47 -8.012616e-01 9.597377e-02 1.154523e-02 8.070715e-01 -2.036604e+00 2.439410e-01 2.934506e-02 2.051372e+00 > Transition dipole moment: 0 -> 48 -5.599678e-04 -6.414756e-03 -1.081756e-02 1.258897e-02 -1.423296e-03 -1.630469e-02 -2.749550e-02 3.199798e-02 > Transition dipole moment: 0 -> 49 -2.554776e-03 5.669483e-03 -4.757462e-03 7.829647e-03 -6.493595e-03 1.441039e-02 -1.209226e-02 1.990098e-02 < Core kinetic: 2.165782e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 1.490955e-05 4.057127e-04 > Core repulsion: 2.185229e+01 5.946359e+02 < (inc. core rep.): -1.202049e+01 -3.270969e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.324453e-07 -3.604048e-06 > (inc. core rep.): -1.202048e+01 -3.270966e+02 > Total: -1.202047e+01 -3.270962e+02 > Error: 4.770227e-02 1.298055e+00 < Atom coordinates: 0 C 6.703519e-05 3.775872e-02 -4.355100e-06 3.547349e-05 1.998105e-02 -2.304619e-06 < Atom coordinates: 1 C 2.822800e+00 -2.832377e-02 3.780480e-03 1.493762e+00 -1.498829e-02 2.000544e-03 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 4 H -6.993298e-01 -9.841405e-01 1.703726e+00 -3.700694e-01 -5.207847e-01 9.015730e-01 < Atom coordinates: 5 H 3.499743e+00 9.826470e-01 -1.702089e+00 1.851984e+00 5.199944e-01 -9.007069e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.351367e-07 1.860089e+00 -1.040184e+00 3.360998e-07 > Atom coordinates: 0 C -2.086576e-05 3.778280e-02 -3.030979e-05 -1.104169e-05 1.999380e-02 -1.603925e-05 > Atom coordinates: 1 C 2.822862e+00 -2.835452e-02 3.810908e-03 1.493794e+00 -1.500456e-02 2.016646e-03 > Atom coordinates: 2 H -6.615157e-01 1.967598e+00 1.906385e-03 -3.500590e-01 1.041208e+00 1.008816e-03 > Atom coordinates: 3 H -6.956704e-01 -9.835110e-01 -1.738364e+00 -3.681329e-01 -5.204516e-01 -9.199028e-01 > Atom coordinates: 4 H -6.991472e-01 -9.840862e-01 1.703631e+00 -3.699728e-01 -5.207560e-01 9.015227e-01 > Atom coordinates: 5 H 3.499858e+00 9.826774e-01 -1.702123e+00 1.852045e+00 5.200105e-01 -9.007245e-01 > Atom coordinates: 6 H 3.458317e+00 9.901951e-01 1.719628e+00 1.830062e+00 5.239887e-01 9.099880e-01 > Atom coordinates: 7 H 3.515001e+00 -1.965639e+00 1.277252e-06 1.860059e+00 -1.040171e+00 6.758925e-07 < Center of Mass: 1.409688e+00 4.008516e-03 9.965587e-04 7.459748e-01 2.121215e-03 5.273562e-04 > Center of Mass: 1.409688e+00 4.008517e-03 9.965581e-04 7.459748e-01 2.121216e-03 5.273558e-04 < Atom momenta: 0 C 4.258480e-03 -2.273335e-03 -2.770279e-04 3.548323e-01 -1.894227e-01 -2.308298e-02 < Atom momenta: 1 C -4.610922e-03 1.404586e-03 6.537591e-05 -3.841990e-01 1.170353e-01 5.447362e-03 < Atom momenta: 2 H -1.124527e-03 1.283054e-03 -6.052756e-05 -9.369973e-02 1.069088e-01 -5.043380e-03 < Atom momenta: 3 H -5.873303e-04 3.760066e-04 5.225277e-04 -4.893853e-02 3.133025e-02 4.353894e-02 < Atom momenta: 4 H -6.987614e-04 1.541517e-04 -2.712294e-04 -5.822338e-02 1.284449e-02 -2.259984e-02 < Atom momenta: 5 H 8.487727e-04 -5.647020e-05 -6.944792e-05 7.072287e-02 -4.705306e-03 -5.786656e-03 < Atom momenta: 6 H 1.019934e-03 -4.638553e-05 8.702890e-05 8.498466e-02 -3.865013e-03 7.251569e-03 < Atom momenta: 7 H 8.943533e-04 -8.416074e-04 3.300255e-06 7.452082e-02 -7.012583e-02 2.749894e-04 > Atom momenta: 0 C 1.467599e-03 -1.509184e-03 -1.103422e-03 1.222857e-01 -1.257507e-01 -9.194120e-02 > Atom momenta: 1 C -2.656015e-03 4.287062e-04 1.031687e-03 -2.213090e-01 3.572138e-02 8.596396e-02 > Atom momenta: 2 H -8.597202e-04 1.185757e-03 1.488597e-05 -7.163505e-02 9.880161e-02 1.240354e-03 > Atom momenta: 3 H -4.580606e-04 4.320730e-04 7.513364e-04 -3.816730e-02 3.600192e-02 6.260412e-02 > Atom momenta: 4 H -2.141512e-04 2.981577e-04 -5.225833e-04 -1.784387e-02 2.484360e-02 -4.354356e-02 > Atom momenta: 5 H 1.154832e-03 2.426176e-05 -1.586455e-04 9.622483e-02 2.021579e-03 -1.321893e-02 > Atom momenta: 6 H 8.228852e-04 -8.032891e-05 -1.767470e-05 6.856583e-02 -6.693301e-03 -1.472721e-03 > Atom momenta: 7 H 7.426313e-04 -7.794428e-04 4.416312e-06 6.187878e-02 -6.494605e-02 3.679834e-04 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 < Energy of MO: 4 occ -4.997655e-01 -1.359942e+01 < Energy of MO: 5 occ -4.380615e-01 -1.192036e+01 < Energy of MO: 6 occ -4.317328e-01 -1.174814e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 < Energy of MO: 8 unocc 1.509307e-01 4.107066e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 < Energy of MO: 10 unocc 1.658863e-01 4.514033e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 < Energy of MO: 13 unocc 1.963307e-01 5.342474e+00 > Energy of MO: 0 occ -1.296565e+00 -3.528162e+01 > Energy of MO: 1 occ -8.489885e-01 -2.310234e+01 > Energy of MO: 2 occ -5.677274e-01 -1.544877e+01 > Energy of MO: 3 occ -5.624110e-01 -1.530411e+01 > Energy of MO: 4 occ -4.997374e-01 -1.359866e+01 > Energy of MO: 5 occ -4.380863e-01 -1.192103e+01 > Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 > Energy of MO: 7 unocc 1.407230e-01 3.829298e+00 > Energy of MO: 8 unocc 1.509332e-01 4.107134e+00 > Energy of MO: 9 unocc 1.615536e-01 4.396134e+00 > Energy of MO: 10 unocc 1.659014e-01 4.514443e+00 > Energy of MO: 11 unocc 1.792995e-01 4.879026e+00 > Energy of MO: 12 unocc 1.903756e-01 5.180426e+00 > Energy of MO: 13 unocc 1.963400e-01 5.342727e+00 < Electronic energy(SCF): -1.229908e+01 -3.346778e+02 > Electronic energy(SCF): -1.229909e+01 -3.346778e+02 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.185210e+01 5.946306e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): -1.916817e-02 -3.342739e-02 -1.481831e-02 4.128427e-02 -4.872063e-02 -8.496397e-02 -3.766439e-02 1.049342e-01 < Electronic Dipole moment(SCF): 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 > Electronic Dipole moment(SCF): 8.189385e-03 -2.232707e-02 -6.710039e-04 2.379105e-02 2.081534e-02 -5.674976e-02 -1.705522e-03 6.047084e-02 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838195e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -2.735755e-02 -1.110032e-02 -1.414730e-02 3.273834e-02 -6.953598e-02 -2.821421e-02 -3.595887e-02 8.321258e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685358e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257290e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819381e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698702e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685572e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258156e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741353e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819415e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837136e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848854e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337820e-02 < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681943e-01 (6 -> 8) < Excitation energies: 5 2.945231e-01 8.014446e+00 8.259455e-01 (5 -> 8) < Excitation energies: 6 3.063479e-01 8.336219e+00 5.970878e-01 (5 -> 13) < Excitation energies: 7 3.213328e-01 8.743980e+00 9.390150e-01 (4 -> 7) < Excitation energies: 8 3.312361e-01 9.013465e+00 7.351421e-01 (6 -> 10) < Excitation energies: 9 3.371033e-01 9.173121e+00 7.259696e-01 (6 -> 11) < Excitation energies: 10 3.403687e-01 9.261977e+00 8.917992e-01 (5 -> 11) < Excitation energies: 11 3.506782e-01 9.542515e+00 6.574883e-01 (5 -> 10) < Excitation energies: 12 3.544195e-01 9.644323e+00 -6.201668e-01 (5 -> 9) < Excitation energies: 13 3.572853e-01 9.722305e+00 7.042888e-01 (5 -> 12) < Excitation energies: 14 3.659946e-01 9.959298e+00 6.198154e-01 (6 -> 12) < Excitation energies: 15 3.672115e-01 9.992412e+00 6.631664e-01 (6 -> 13) < Excitation energies: 16 3.992025e-01 1.086294e+01 9.033825e-01 (4 -> 8) < Excitation energies: 17 4.017747e-01 1.093293e+01 9.526467e-01 (4 -> 9) < Excitation energies: 18 4.075241e-01 1.108938e+01 9.361401e-01 (4 -> 10) < Excitation energies: 19 4.146390e-01 1.128299e+01 9.604687e-01 (4 -> 12) < Excitation energies: 20 4.178765e-01 1.137109e+01 8.680323e-01 (4 -> 13) < Excitation energies: 21 4.190241e-01 1.140232e+01 8.283833e-01 (4 -> 11) < Excitation energies: 22 4.282029e-01 1.165209e+01 8.719811e-01 (3 -> 7) < Excitation energies: 23 4.341094e-01 1.181281e+01 8.507555e-01 (2 -> 7) < Excitation energies: 24 4.744117e-01 1.290950e+01 8.918777e-01 (3 -> 8) < Excitation energies: 25 4.769905e-01 1.297968e+01 8.696551e-01 (3 -> 9) < Excitation energies: 26 4.806486e-01 1.307922e+01 8.768871e-01 (2 -> 8) < Excitation energies: 27 4.827180e-01 1.313553e+01 8.716435e-01 (3 -> 10) < Excitation energies: 28 4.852302e-01 1.320389e+01 8.746278e-01 (2 -> 9) < Excitation energies: 29 4.894852e-01 1.331968e+01 8.843711e-01 (2 -> 10) < Excitation energies: 30 4.944372e-01 1.345443e+01 -8.750756e-01 (3 -> 11) < Excitation energies: 31 4.970099e-01 1.352444e+01 7.240347e-01 (3 -> 12) < Excitation energies: 32 4.978198e-01 1.354648e+01 8.225838e-01 (2 -> 11) < Excitation energies: 33 5.072834e-01 1.380399e+01 -7.403165e-01 (2 -> 12) < Excitation energies: 34 5.152077e-01 1.401963e+01 7.087636e-01 (3 -> 13) < Excitation energies: 35 5.154894e-01 1.402729e+01 -7.834500e-01 (2 -> 13) < Excitation energies: 36 7.253845e-01 1.973887e+01 9.894236e-01 (1 -> 7) < Excitation energies: 37 7.454484e-01 2.028484e+01 9.789516e-01 (1 -> 8) < Excitation energies: 38 7.498202e-01 2.040381e+01 9.842775e-01 (1 -> 9) < Excitation energies: 39 7.530626e-01 2.049204e+01 9.711594e-01 (1 -> 10) < Excitation energies: 40 7.742341e-01 2.106815e+01 9.739757e-01 (1 -> 11) < Excitation energies: 41 7.770245e-01 2.114408e+01 9.848176e-01 (1 -> 12) < Excitation energies: 42 7.810892e-01 2.125469e+01 9.831600e-01 (1 -> 13) < Excitation energies: 43 1.131914e+00 3.080120e+01 9.018590e-01 (0 -> 7) < Excitation energies: 44 1.188820e+00 3.234969e+01 9.883912e-01 (0 -> 8) < Excitation energies: 45 1.193189e+00 3.246858e+01 9.915077e-01 (0 -> 9) < Excitation energies: 46 1.196923e+00 3.257018e+01 9.815149e-01 (0 -> 10) < Excitation energies: 47 1.206686e+00 3.283587e+01 9.122793e-01 (0 -> 11) < Excitation energies: 48 1.218122e+00 3.314705e+01 9.936707e-01 (0 -> 12) < Excitation energies: 49 1.223421e+00 3.329124e+01 9.936179e-01 (0 -> 13) > Excitation energies: 1 2.785942e-01 7.580994e+00 -6.389855e-01 (6 -> 9) > Excitation energies: 2 2.791895e-01 7.597194e+00 9.100563e-01 (6 -> 7) > Excitation energies: 3 2.837374e-01 7.720950e+00 9.018038e-01 (5 -> 7) > Excitation energies: 4 2.901124e-01 7.894423e+00 8.681606e-01 (6 -> 8) > Excitation energies: 5 2.945375e-01 8.014837e+00 8.258520e-01 (5 -> 8) > Excitation energies: 6 3.063534e-01 8.336367e+00 5.970622e-01 (5 -> 13) > Excitation energies: 7 3.213113e-01 8.743395e+00 9.390893e-01 (4 -> 7) > Excitation energies: 8 3.312500e-01 9.013842e+00 7.349301e-01 (6 -> 10) > Excitation energies: 9 3.371210e-01 9.173602e+00 7.247798e-01 (6 -> 11) > Excitation energies: 10 3.403720e-01 9.262067e+00 8.916245e-01 (5 -> 11) > Excitation energies: 11 3.507107e-01 9.543401e+00 6.580366e-01 (5 -> 10) > Excitation energies: 12 3.544532e-01 9.645241e+00 -6.206886e-01 (5 -> 9) > Excitation energies: 13 3.573080e-01 9.722923e+00 7.043173e-01 (5 -> 12) > Excitation energies: 14 3.660157e-01 9.959873e+00 6.200774e-01 (6 -> 12) > Excitation energies: 15 3.672329e-01 9.992995e+00 6.634412e-01 (6 -> 13) > Excitation energies: 16 3.991859e-01 1.086249e+01 9.033356e-01 (4 -> 8) > Excitation energies: 17 4.017617e-01 1.093258e+01 9.526131e-01 (4 -> 9) > Excitation energies: 18 4.075143e-01 1.108912e+01 9.359981e-01 (4 -> 10) > Excitation energies: 19 4.146166e-01 1.128238e+01 9.604982e-01 (4 -> 12) > Excitation energies: 20 4.178600e-01 1.137064e+01 8.678571e-01 (4 -> 13) > Excitation energies: 21 4.190005e-01 1.140167e+01 8.280719e-01 (4 -> 11) > Excitation energies: 22 4.281965e-01 1.165191e+01 8.721131e-01 (3 -> 7) > Excitation energies: 23 4.341122e-01 1.181289e+01 8.509248e-01 (2 -> 7) > Excitation energies: 24 4.744184e-01 1.290969e+01 8.918989e-01 (3 -> 8) > Excitation energies: 25 4.770096e-01 1.298019e+01 8.696850e-01 (3 -> 9) > Excitation energies: 26 4.806636e-01 1.307963e+01 8.768840e-01 (2 -> 8) > Excitation energies: 27 4.827354e-01 1.313600e+01 8.722382e-01 (3 -> 10) > Excitation energies: 28 4.852543e-01 1.320455e+01 8.751838e-01 (2 -> 9) > Excitation energies: 29 4.895124e-01 1.332042e+01 8.844656e-01 (2 -> 10) > Excitation energies: 30 4.944415e-01 1.345455e+01 -8.750482e-01 (3 -> 11) > Excitation energies: 31 4.970221e-01 1.352477e+01 7.245875e-01 (3 -> 12) > Excitation energies: 32 4.978301e-01 1.354676e+01 8.230442e-01 (2 -> 11) > Excitation energies: 33 5.072980e-01 1.380439e+01 -7.401054e-01 (2 -> 12) > Excitation energies: 34 5.152227e-01 1.402004e+01 7.108652e-01 (3 -> 13) > Excitation energies: 35 5.155046e-01 1.402771e+01 -7.864967e-01 (2 -> 13) > Excitation energies: 36 7.254063e-01 1.973947e+01 9.894425e-01 (1 -> 7) > Excitation energies: 37 7.454702e-01 2.028544e+01 9.789648e-01 (1 -> 8) > Excitation energies: 38 7.498558e-01 2.040478e+01 9.842877e-01 (1 -> 9) > Excitation energies: 39 7.530996e-01 2.049305e+01 9.710659e-01 (1 -> 10) > Excitation energies: 40 7.742445e-01 2.106843e+01 9.738820e-01 (1 -> 11) > Excitation energies: 41 7.770463e-01 2.114468e+01 9.848175e-01 (1 -> 12) > Excitation energies: 42 7.811167e-01 2.125544e+01 9.831621e-01 (1 -> 13) > Excitation energies: 43 1.131921e+00 3.080137e+01 9.019798e-01 (0 -> 7) > Excitation energies: 44 1.188831e+00 3.234999e+01 9.884204e-01 (0 -> 8) > Excitation energies: 45 1.193212e+00 3.246921e+01 9.915204e-01 (0 -> 9) > Excitation energies: 46 1.196946e+00 3.257081e+01 9.814852e-01 (0 -> 10) > Excitation energies: 47 1.206696e+00 3.283612e+01 9.123996e-01 (0 -> 11) > Excitation energies: 48 1.218135e+00 3.314740e+01 9.936749e-01 (0 -> 12) > Excitation energies: 49 1.223439e+00 3.329172e+01 9.936159e-01 (0 -> 13) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522685e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882774e-03 2.923194e-02 -4.951770e-02 -5.450797e-02 9.869028e-03 7.430020e-02 < Total dipole moment: 2 -7.201023e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830318e-02 -9.104276e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109452e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078201e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 < Total dipole moment: 5 -2.770855e-03 -5.819912e-02 -4.265849e-02 7.221193e-02 -7.042813e-03 -1.479274e-01 -1.084271e-01 1.835444e-01 < Total dipole moment: 6 4.870604e-03 -2.519092e-02 -1.299982e-02 2.876283e-02 1.237984e-02 -6.402893e-02 -3.304227e-02 7.310784e-02 < Total dipole moment: 7 -6.456326e-02 -5.217100e-02 -2.653832e-02 8.714649e-02 -1.641035e-01 -1.326055e-01 -6.745369e-02 2.215043e-01 < Total dipole moment: 8 2.756803e-02 -8.985193e-03 -4.453279e-03 2.933533e-02 7.007097e-02 -2.283809e-02 -1.131911e-02 7.456300e-02 < Total dipole moment: 9 -1.511254e-02 -3.257579e-02 6.152825e-03 3.643389e-02 -3.841225e-02 -8.279941e-02 1.563892e-02 9.260572e-02 < Total dipole moment: 10 -3.104240e-02 -3.265434e-02 -1.586370e-02 4.776603e-02 -7.890194e-02 -8.299906e-02 -4.032151e-02 1.214092e-01 < Total dipole moment: 11 -1.965993e-02 -1.377779e-02 2.836113e-03 2.417403e-02 -4.997058e-02 -3.501964e-02 7.208682e-03 6.144428e-02 < Total dipole moment: 12 -1.764648e-02 -2.045340e-02 7.383766e-03 2.800464e-02 -4.485290e-02 -5.198736e-02 1.876767e-02 7.118071e-02 < Total dipole moment: 13 2.142568e-02 -1.048699e-02 1.869902e-03 2.392767e-02 5.445867e-02 -2.665527e-02 4.752817e-03 6.081808e-02 < Total dipole moment: 14 2.361596e-02 -1.956444e-02 -8.814161e-03 3.190878e-02 6.002578e-02 -4.972785e-02 -2.240337e-02 8.110404e-02 < Total dipole moment: 15 2.886279e-02 -1.743186e-02 -4.307007e-03 3.399236e-02 7.336191e-02 -4.430738e-02 -1.094732e-02 8.639999e-02 < Total dipole moment: 16 1.597561e-03 -7.567714e-02 -5.717826e-02 9.486272e-02 4.060597e-03 -1.923521e-01 -1.453327e-01 2.411170e-01 < Total dipole moment: 17 -9.246226e-02 -5.461178e-02 1.619821e-02 1.086006e-01 -2.350157e-01 -1.388093e-01 4.117175e-02 2.760353e-01 < Total dipole moment: 18 6.309970e-03 -8.351416e-03 -2.992088e-02 3.169891e-02 1.603835e-02 -2.122719e-02 -7.605132e-02 8.057062e-02 < Total dipole moment: 19 3.432955e-02 -2.578171e-02 -8.526878e-03 4.377125e-02 8.725703e-02 -6.553059e-02 -2.167317e-02 1.112554e-01 < Total dipole moment: 20 -3.410693e-02 -2.987022e-02 -1.704871e-02 4.843729e-02 -8.669118e-02 -7.592253e-02 -4.333350e-02 1.231153e-01 < Total dipole moment: 21 -2.867898e-02 -4.015398e-02 -1.697887e-02 5.218340e-02 -7.289470e-02 -1.020613e-01 -4.315598e-02 1.326370e-01 < Total dipole moment: 22 -9.832251e-02 -5.734788e-02 -1.453425e-02 1.147490e-01 -2.499110e-01 -1.457638e-01 -3.694238e-02 2.916630e-01 < Total dipole moment: 23 -5.212843e-02 -2.915632e-02 -2.779533e-02 6.587901e-02 -1.324973e-01 -7.410799e-02 -7.064869e-02 1.674478e-01 < Total dipole moment: 24 -3.347707e-02 -8.200621e-02 -4.676911e-02 1.001653e-01 -8.509023e-02 -2.084390e-01 -1.188753e-01 2.545948e-01 < Total dipole moment: 25 -1.031528e-01 -5.045817e-02 2.057582e-02 1.166615e-01 -2.621884e-01 -1.282519e-01 5.229854e-02 2.965239e-01 < Total dipole moment: 26 -1.737718e-03 -5.848119e-02 -5.741521e-02 8.197302e-02 -4.416841e-03 -1.486444e-01 -1.459349e-01 2.083547e-01 < Total dipole moment: 27 -3.652583e-02 -1.670217e-02 -1.525291e-02 4.296219e-02 -9.283942e-02 -4.245268e-02 -3.876904e-02 1.091990e-01 < Total dipole moment: 28 -7.621333e-02 -3.132560e-02 9.125002e-03 8.290374e-02 -1.937150e-01 -7.962175e-02 2.319345e-02 2.107203e-01 < Total dipole moment: 29 -5.356597e-03 6.632156e-03 -2.596543e-02 2.732914e-02 -1.361511e-02 1.685726e-02 -6.599754e-02 6.946376e-02 < Total dipole moment: 30 -7.108138e-02 -5.219283e-02 -9.001878e-03 8.864360e-02 -1.806709e-01 -1.326610e-01 -2.288049e-02 2.253096e-01 < Total dipole moment: 31 -1.553864e-02 -2.668738e-02 -7.015261e-03 3.166828e-02 -3.949530e-02 -6.783258e-02 -1.783102e-02 8.049275e-02 < Total dipole moment: 32 -2.328189e-02 -2.714065e-02 -2.172205e-02 4.183908e-02 -5.917667e-02 -6.898466e-02 -5.521196e-02 1.063444e-01 < Total dipole moment: 33 -8.686633e-03 -1.571777e-02 -7.451027e-03 1.944283e-02 -2.207922e-02 -3.995060e-02 -1.893862e-02 4.941876e-02 < Total dipole moment: 34 -2.931885e-02 -2.203640e-02 -8.525061e-03 3.765467e-02 -7.452109e-02 -5.601096e-02 -2.166855e-02 9.570865e-02 < Total dipole moment: 35 -2.097701e-02 -1.303886e-02 -1.377306e-02 2.827974e-02 -5.331825e-02 -3.314147e-02 -3.500764e-02 7.187995e-02 < Total dipole moment: 36 -3.948879e-02 -4.990852e-02 -2.298386e-02 6.766449e-02 -1.003705e-01 -1.268548e-01 -5.841915e-02 1.719860e-01 < Total dipole moment: 37 3.111942e-02 -8.265059e-02 -6.224634e-02 1.080470e-01 7.909770e-02 -2.100769e-01 -1.582144e-01 2.746280e-01 < Total dipole moment: 38 -6.936148e-02 -5.129706e-02 2.307472e-02 8.930199e-02 -1.762993e-01 -1.303841e-01 5.865009e-02 2.269831e-01 < Total dipole moment: 39 3.982953e-02 -1.281168e-03 -2.590798e-02 4.753164e-02 1.012366e-01 -3.256405e-03 -6.585153e-02 1.208134e-01 < Total dipole moment: 40 3.894681e-03 -4.013974e-02 -1.350023e-02 4.252791e-02 9.899294e-03 -1.020251e-01 -3.431417e-02 1.080952e-01 < Total dipole moment: 41 6.884298e-02 -2.000718e-02 -3.010549e-03 7.175449e-02 1.749814e-01 -5.085320e-02 -7.652055e-03 1.823818e-01 < Total dipole moment: 42 -4.230503e-03 -2.302249e-02 -1.081236e-02 2.578448e-02 -1.075287e-02 -5.851735e-02 -2.748227e-02 6.553762e-02 < Total dipole moment: 43 -8.542621e-02 -7.384359e-02 -3.333694e-02 1.177364e-01 -2.171318e-01 -1.876917e-01 -8.473407e-02 2.992562e-01 < Total dipole moment: 44 -1.986321e-02 -1.095311e-01 -7.535146e-02 1.344226e-01 -5.048725e-02 -2.784003e-01 -1.915243e-01 3.416683e-01 < Total dipole moment: 45 -1.235746e-01 -7.781093e-02 1.152944e-02 1.464860e-01 -3.140954e-01 -1.977757e-01 2.930491e-02 3.723304e-01 < Total dipole moment: 46 -1.211659e-02 -2.685702e-02 -3.866686e-02 4.861314e-02 -3.079730e-02 -6.826374e-02 -9.828138e-02 1.235623e-01 < Total dipole moment: 47 -5.573063e-02 -6.855484e-02 -2.684021e-02 9.233670e-02 -1.416532e-01 -1.742491e-01 -6.822102e-02 2.346965e-01 < Total dipole moment: 48 1.816808e-02 -4.566550e-02 -1.525015e-02 5.145856e-02 4.617865e-02 -1.160701e-01 -3.876202e-02 1.307946e-01 < Total dipole moment: 49 -5.712024e-02 -4.916623e-02 -2.259948e-02 7.868149e-02 -1.451852e-01 -1.249681e-01 -5.744217e-02 1.999884e-01 > Total dipole moment: 0 -1.916817e-02 -3.342739e-02 -1.481831e-02 4.128427e-02 -4.872063e-02 -8.496397e-02 -3.766439e-02 1.049342e-01 > Total dipole moment: 1 -1.913399e-02 -2.141367e-02 3.773763e-03 2.896370e-02 -4.863376e-02 -5.442813e-02 9.591951e-03 7.361841e-02 > Total dipole moment: 2 -6.743158e-03 -3.574630e-02 -1.073675e-02 3.792817e-02 -1.713940e-02 -9.085805e-02 -2.729009e-02 9.640380e-02 > Total dipole moment: 3 -6.731287e-02 -3.909000e-02 -2.072584e-02 8.055191e-02 -1.710923e-01 -9.935689e-02 -5.267984e-02 2.047426e-01 > Total dipole moment: 4 4.217106e-02 -5.963127e-02 -3.977135e-02 8.316277e-02 1.071882e-01 -1.515676e-01 -1.010887e-01 2.113787e-01 > Total dipole moment: 5 -2.867560e-03 -5.791198e-02 -4.300526e-02 7.219053e-02 -7.288612e-03 -1.471976e-01 -1.093085e-01 1.834901e-01 > Total dipole moment: 6 4.814256e-03 -2.512081e-02 -1.318187e-02 2.877488e-02 1.223662e-02 -6.385073e-02 -3.350497e-02 7.313846e-02 > Total dipole moment: 7 -6.373386e-02 -5.200390e-02 -2.679567e-02 8.651254e-02 -1.619954e-01 -1.321808e-01 -6.810780e-02 2.198930e-01 > Total dipole moment: 8 2.791687e-02 -9.078688e-03 -4.693674e-03 2.972885e-02 7.095762e-02 -2.307573e-02 -1.193013e-02 7.556323e-02 > Total dipole moment: 9 -1.506404e-02 -3.244860e-02 6.092223e-03 3.628984e-02 -3.828898e-02 -8.247614e-02 1.548489e-02 9.223958e-02 > Total dipole moment: 10 -3.088545e-02 -3.251549e-02 -1.606203e-02 4.763567e-02 -7.850300e-02 -8.264615e-02 -4.082562e-02 1.210778e-01 > Total dipole moment: 11 -1.927118e-02 -1.378854e-02 2.729713e-03 2.385275e-02 -4.898247e-02 -3.504698e-02 6.938239e-03 6.062765e-02 > Total dipole moment: 12 -1.738312e-02 -2.045912e-02 7.314363e-03 2.782532e-02 -4.418350e-02 -5.200192e-02 1.859126e-02 7.072493e-02 > Total dipole moment: 13 2.126234e-02 -1.047279e-02 1.813657e-03 2.377090e-02 5.404350e-02 -2.661917e-02 4.609856e-03 6.041962e-02 > Total dipole moment: 14 2.341871e-02 -1.950703e-02 -8.953891e-03 3.176685e-02 5.952445e-02 -4.958193e-02 -2.275852e-02 8.074329e-02 > Total dipole moment: 15 2.863659e-02 -1.738683e-02 -4.427923e-03 3.379294e-02 7.278697e-02 -4.419292e-02 -1.125466e-02 8.589310e-02 > Total dipole moment: 16 1.506783e-03 -7.534111e-02 -5.764516e-02 9.487632e-02 3.829861e-03 -1.914980e-01 -1.465194e-01 2.411516e-01 > Total dipole moment: 17 -9.166740e-02 -5.441606e-02 1.618902e-02 1.078244e-01 -2.329953e-01 -1.383119e-01 4.114838e-02 2.740624e-01 > Total dipole moment: 18 6.764775e-03 -8.493737e-03 -3.022252e-02 3.211396e-02 1.719435e-02 -2.158893e-02 -7.681800e-02 8.162557e-02 > Total dipole moment: 19 3.428907e-02 -2.576107e-02 -8.629474e-03 4.374747e-02 8.715415e-02 -6.547812e-02 -2.193394e-02 1.111950e-01 > Total dipole moment: 20 -3.385884e-02 -2.976254e-02 -1.722818e-02 4.826013e-02 -8.606060e-02 -7.564884e-02 -4.378967e-02 1.226650e-01 > Total dipole moment: 21 -2.832580e-02 -4.002714e-02 -1.719679e-02 5.196395e-02 -7.199702e-02 -1.017389e-01 -4.370989e-02 1.320792e-01 > Total dipole moment: 22 -9.727047e-02 -5.713859e-02 -1.473352e-02 1.137692e-01 -2.472369e-01 -1.452318e-01 -3.744887e-02 2.891726e-01 > Total dipole moment: 23 -5.131297e-02 -2.906458e-02 -2.805564e-02 6.530612e-02 -1.304246e-01 -7.387481e-02 -7.131034e-02 1.659916e-01 > Total dipole moment: 24 -3.318409e-02 -8.164067e-02 -4.721169e-02 9.997663e-02 -8.434556e-02 -2.075099e-01 -1.200002e-01 2.541153e-01 > Total dipole moment: 25 -1.022337e-01 -5.027531e-02 2.059408e-02 1.157733e-01 -2.598522e-01 -1.277871e-01 5.234494e-02 2.942664e-01 > Total dipole moment: 26 -1.625953e-03 -5.821215e-02 -5.788261e-02 8.210782e-02 -4.132761e-03 -1.479605e-01 -1.471229e-01 2.086973e-01 > Total dipole moment: 27 -3.569305e-02 -1.674384e-02 -1.552823e-02 4.237306e-02 -9.072271e-02 -4.255861e-02 -3.946884e-02 1.077016e-01 > Total dipole moment: 28 -7.546358e-02 -3.124538e-02 9.127590e-03 8.218478e-02 -1.918093e-01 -7.941784e-02 2.320003e-02 2.088929e-01 > Total dipole moment: 29 -4.723731e-03 6.483587e-03 -2.624203e-02 2.744075e-02 -1.200653e-02 1.647964e-02 -6.670059e-02 6.974743e-02 > Total dipole moment: 30 -7.037527e-02 -5.200032e-02 -9.185403e-03 8.798343e-02 -1.788761e-01 -1.321717e-01 -2.334697e-02 2.236316e-01 > Total dipole moment: 31 -1.522544e-02 -2.662818e-02 -7.107340e-03 3.148632e-02 -3.869922e-02 -6.768209e-02 -1.806506e-02 8.003026e-02 > Total dipole moment: 32 -2.287487e-02 -2.706302e-02 -2.197905e-02 4.169827e-02 -5.814213e-02 -6.878736e-02 -5.586518e-02 1.059864e-01 > Total dipole moment: 33 -8.475985e-03 -1.569839e-02 -7.551918e-03 1.937301e-02 -2.154381e-02 -3.990135e-02 -1.919507e-02 4.924128e-02 > Total dipole moment: 34 -2.896164e-02 -2.201032e-02 -8.602585e-03 3.737961e-02 -7.361315e-02 -5.594467e-02 -2.186559e-02 9.500950e-02 > Total dipole moment: 35 -2.068830e-02 -1.292585e-02 -1.396788e-02 2.811023e-02 -5.258443e-02 -3.285423e-02 -3.550282e-02 7.144909e-02 > Total dipole moment: 36 -3.891421e-02 -4.970141e-02 -2.325422e-02 6.727039e-02 -9.891009e-02 -1.263284e-01 -5.910634e-02 1.709843e-01 > Total dipole moment: 37 3.075464e-02 -8.224193e-02 -6.280000e-02 1.079510e-01 7.817051e-02 -2.090382e-01 -1.596217e-01 2.743842e-01 > Total dipole moment: 38 -6.885008e-02 -5.106294e-02 2.308244e-02 8.877249e-02 -1.749995e-01 -1.297891e-01 5.866972e-02 2.256372e-01 > Total dipole moment: 39 3.997852e-02 -1.412327e-03 -2.622358e-02 4.783255e-02 1.016153e-01 -3.589779e-03 -6.665370e-02 1.215782e-01 > Total dipole moment: 40 3.908983e-03 -3.997604e-02 -1.374503e-02 4.245339e-02 9.935647e-03 -1.016090e-01 -3.493640e-02 1.079058e-01 > Total dipole moment: 41 6.843314e-02 -1.996799e-02 -3.110179e-03 7.135467e-02 1.739397e-01 -5.075357e-02 -7.905288e-03 1.813655e-01 > Total dipole moment: 42 -4.366953e-03 -2.288140e-02 -1.098194e-02 2.575329e-02 -1.109969e-02 -5.815874e-02 -2.791331e-02 6.545834e-02 > Total dipole moment: 43 -8.428586e-02 -7.361661e-02 -3.373744e-02 1.168834e-01 -2.142333e-01 -1.871148e-01 -8.575204e-02 2.970880e-01 > Total dipole moment: 44 -1.959537e-02 -1.090883e-01 -7.604684e-02 1.344148e-01 -4.980647e-02 -2.772748e-01 -1.932918e-01 3.416485e-01 > Total dipole moment: 45 -1.224026e-01 -7.754414e-02 1.140614e-02 1.453464e-01 -3.111164e-01 -1.970976e-01 2.899152e-02 3.694338e-01 > Total dipole moment: 46 -1.130324e-02 -2.695809e-02 -3.912335e-02 4.883787e-02 -2.872997e-02 -6.852064e-02 -9.944165e-02 1.241335e-01 > Total dipole moment: 47 -5.498442e-02 -6.835318e-02 -2.721672e-02 9.184875e-02 -1.397565e-01 -1.737365e-01 -6.917802e-02 2.334563e-01 > Total dipole moment: 48 1.839795e-02 -4.559827e-02 -1.548411e-02 5.155041e-02 4.676294e-02 -1.158993e-01 -3.935668e-02 1.310281e-01 > Total dipole moment: 49 -5.661212e-02 -4.899153e-02 -2.290052e-02 7.829135e-02 -1.438937e-01 -1.245241e-01 -5.820734e-02 1.989968e-01 < Electronic dipole moment: 0 8.144889e-03 -2.236450e-02 -5.183143e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317424e-03 6.051166e-02 < Electronic dipole moment: 1 8.136514e-03 -1.027877e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575403e-03 3.220871e-02 5.189548e-02 -6.266081e-02 9.087770e-03 8.186639e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427567e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003797e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419515e-02 2.261425e-01 < Electronic dipole moment: 5 2.484742e-02 -4.703281e-02 -2.855529e-02 6.037287e-02 6.315585e-02 -1.195455e-01 -7.258032e-02 1.534526e-01 < Electronic dipole moment: 6 3.248888e-02 -1.402460e-02 1.103377e-03 3.540387e-02 8.257850e-02 -3.564698e-02 2.804504e-03 8.998768e-02 < Electronic dipole moment: 7 -3.694499e-02 -4.100468e-02 -1.243512e-02 5.657692e-02 -9.390482e-02 -1.042235e-01 -3.160692e-02 1.438042e-01 < Electronic dipole moment: 8 5.518631e-02 2.181124e-03 9.649922e-03 5.606609e-02 1.402696e-01 5.543865e-03 2.452766e-02 1.425058e-01 < Electronic dipole moment: 9 1.250573e-02 -2.140947e-02 2.025603e-02 3.201664e-02 3.178641e-02 -5.441746e-02 5.148569e-02 8.137821e-02 < Electronic dipole moment: 10 -3.424132e-03 -2.148802e-02 -1.760498e-03 2.183023e-02 -8.703278e-03 -5.461711e-02 -4.474741e-03 5.548692e-02 < Electronic dipole moment: 11 7.958339e-03 -2.611469e-03 1.693931e-02 1.889697e-02 2.022808e-02 -6.637693e-03 4.305545e-02 4.803130e-02 < Electronic dipole moment: 12 9.971789e-03 -9.287079e-03 2.148697e-02 2.544359e-02 2.534576e-02 -2.360541e-02 5.461443e-02 6.467116e-02 < Electronic dipole moment: 13 4.904396e-02 6.793289e-04 1.597310e-02 5.158402e-02 1.246573e-01 1.726682e-03 4.059959e-02 1.311135e-01 < Electronic dipole moment: 14 5.123423e-02 -8.398121e-03 5.289040e-03 5.218667e-02 1.302244e-01 -2.134590e-02 1.344340e-02 1.326453e-01 < Electronic dipole moment: 15 5.648106e-02 -6.265543e-03 9.796194e-03 5.766570e-02 1.435606e-01 -1.592542e-02 2.489945e-02 1.465716e-01 < Electronic dipole moment: 16 2.921583e-02 -6.451082e-02 -4.307506e-02 8.288952e-02 7.425926e-02 -1.639702e-01 -1.094859e-01 2.106842e-01 < Electronic dipole moment: 17 -6.484399e-02 -4.344546e-02 3.030141e-02 8.372829e-02 -1.648170e-01 -1.104274e-01 7.701852e-02 2.128161e-01 < Electronic dipole moment: 18 3.392824e-02 2.814900e-03 -1.581768e-02 3.753996e-02 8.623701e-02 7.154765e-03 -4.020455e-02 9.541707e-02 < Electronic dipole moment: 19 6.194782e-02 -1.461539e-02 5.576323e-03 6.389239e-02 1.574557e-01 -3.714864e-02 1.417360e-02 1.623983e-01 < Electronic dipole moment: 20 -6.488655e-03 -1.870390e-02 -2.945505e-03 2.001536e-02 -1.649252e-02 -4.754058e-02 -7.486728e-03 5.087397e-02 < Electronic dipole moment: 21 -1.060703e-03 -2.898766e-02 -2.875664e-03 2.914926e-02 -2.696039e-03 -7.367931e-02 -7.309209e-03 7.409004e-02 < Electronic dipole moment: 22 -7.070424e-02 -4.618156e-02 -4.310450e-04 8.445124e-02 -1.797123e-01 -1.173818e-01 -1.095607e-03 2.146537e-01 < Electronic dipole moment: 23 -2.451016e-02 -1.799000e-02 -1.369213e-02 3.334460e-02 -6.229862e-02 -4.572604e-02 -3.480192e-02 8.475354e-02 < Electronic dipole moment: 24 -5.858793e-03 -7.083989e-02 -3.266591e-02 7.822837e-02 -1.489157e-02 -1.800571e-01 -8.302848e-02 1.988367e-01 < Electronic dipole moment: 25 -7.553455e-02 -3.929186e-02 3.467903e-02 9.193450e-02 -1.919897e-01 -9.986996e-02 8.814531e-02 2.336742e-01 < Electronic dipole moment: 26 2.588055e-02 -4.731487e-02 -4.331201e-02 6.916958e-02 6.578182e-02 -1.202624e-01 -1.100882e-01 1.758116e-01 < Electronic dipole moment: 27 -8.907558e-03 -5.535849e-03 -1.149711e-03 1.055045e-02 -2.264076e-02 -1.407073e-02 -2.922275e-03 2.681658e-02 < Electronic dipole moment: 28 -4.859506e-02 -2.015928e-02 2.322820e-02 5.751022e-02 -1.235163e-01 -5.123979e-02 5.904022e-02 1.461764e-01 < Electronic dipole moment: 29 2.226168e-02 1.779847e-02 -1.186222e-02 3.087200e-02 5.658355e-02 4.523921e-02 -3.015077e-02 7.846880e-02 < Electronic dipole moment: 30 -4.346311e-02 -4.102651e-02 5.101324e-03 5.998533e-02 -1.104722e-01 -1.042790e-01 1.296627e-02 1.524675e-01 < Electronic dipole moment: 31 1.207963e-02 -1.552107e-02 7.087940e-03 2.090598e-02 3.070336e-02 -3.945063e-02 1.801575e-02 5.313770e-02 < Electronic dipole moment: 32 4.336382e-03 -1.597433e-02 -7.618851e-03 1.822170e-02 1.102199e-02 -4.060271e-02 -1.936519e-02 4.631495e-02 < Electronic dipole moment: 33 1.893164e-02 -4.551456e-03 6.652175e-03 2.057606e-02 4.811944e-02 -1.156865e-02 1.690815e-02 5.229913e-02 < Electronic dipole moment: 34 -1.700574e-03 -1.087008e-02 5.578140e-03 1.233557e-02 -4.322428e-03 -2.762900e-02 1.417822e-02 3.135390e-02 < Electronic dipole moment: 35 6.641264e-03 -1.872538e-03 3.301390e-04 6.908095e-03 1.688041e-02 -4.759519e-03 8.391299e-04 1.755863e-02 < Electronic dipole moment: 36 -1.187052e-02 -3.874220e-02 -8.880658e-03 4.148172e-02 -3.017185e-02 -9.847287e-02 -2.257238e-02 1.054360e-01 < Electronic dipole moment: 37 5.873770e-02 -7.148427e-02 -4.814314e-02 1.042971e-01 1.492964e-01 -1.816949e-01 -1.223677e-01 2.650968e-01 < Electronic dipole moment: 38 -4.174321e-02 -4.013074e-02 3.717792e-02 6.881257e-02 -1.061007e-01 -1.020022e-01 9.449686e-02 1.749041e-01 < Electronic dipole moment: 39 6.744781e-02 9.885149e-03 -1.180478e-02 6.918291e-02 1.714353e-01 2.512555e-02 -3.000476e-02 1.758455e-01 < Electronic dipole moment: 40 3.151295e-02 -2.897342e-02 6.029728e-04 4.281225e-02 8.009795e-02 -7.364310e-02 1.532604e-03 1.088179e-01 < Electronic dipole moment: 41 9.646125e-02 -8.840867e-03 1.109265e-02 9.749862e-02 2.451801e-01 -2.247125e-02 2.819471e-02 2.478168e-01 < Electronic dipole moment: 42 2.338777e-02 -1.185618e-02 3.290846e-03 2.642700e-02 5.944579e-02 -3.013540e-02 8.364498e-03 6.717075e-02 < Electronic dipole moment: 43 -5.780794e-02 -6.267727e-02 -1.923374e-02 8.740786e-02 -1.469331e-01 -1.593098e-01 -4.888730e-02 2.221687e-01 < Electronic dipole moment: 44 7.755062e-03 -9.836475e-02 -6.124826e-02 1.161340e-01 1.971141e-02 -2.500183e-01 -1.556776e-01 2.951833e-01 < Electronic dipole moment: 45 -9.595636e-02 -6.664462e-02 2.563264e-02 1.196084e-01 -2.438968e-01 -1.693937e-01 6.515168e-02 3.040142e-01 < Electronic dipole moment: 46 1.550169e-02 -1.569070e-02 -2.456366e-02 3.301324e-02 3.940136e-02 -3.988179e-02 -6.243461e-02 8.391129e-02 < Electronic dipole moment: 47 -2.811236e-02 -5.738852e-02 -1.273701e-02 6.516117e-02 -7.145450e-02 -1.458671e-01 -3.237425e-02 1.656232e-01 < Electronic dipole moment: 48 4.578635e-02 -3.449918e-02 -1.146947e-03 5.734020e-02 1.163773e-01 -8.768819e-02 -2.915248e-03 1.457443e-01 < Electronic dipole moment: 49 -2.950197e-02 -3.799991e-02 -8.496283e-03 4.885229e-02 -7.498655e-02 -9.658616e-02 -2.159540e-02 1.241702e-01 > Electronic dipole moment: 0 8.189385e-03 -2.232707e-02 -6.710039e-04 2.379105e-02 2.081534e-02 -5.674976e-02 -1.705522e-03 6.047084e-02 > Electronic dipole moment: 1 8.223563e-03 -1.031335e-02 1.792107e-02 2.225212e-02 2.090222e-02 -2.621392e-02 4.555082e-02 5.655925e-02 > Electronic dipole moment: 2 2.061440e-02 -2.464598e-02 3.410558e-03 3.231113e-02 5.239658e-02 -6.264384e-02 8.668776e-03 8.212673e-02 > Electronic dipole moment: 3 -3.995532e-02 -2.798968e-02 -6.578536e-03 4.922526e-02 -1.015563e-01 -7.114269e-02 -1.672097e-02 1.251182e-01 > Electronic dipole moment: 4 6.952861e-02 -4.853095e-02 -2.562405e-02 8.857806e-02 1.767241e-01 -1.233534e-01 -6.512984e-02 2.251430e-01 > Electronic dipole moment: 5 2.448999e-02 -4.681166e-02 -2.885796e-02 6.019861e-02 6.224737e-02 -1.189834e-01 -7.334963e-02 1.530096e-01 > Electronic dipole moment: 6 3.217181e-02 -1.402048e-02 9.654368e-04 3.510743e-02 8.177260e-02 -3.563652e-02 2.453896e-03 8.923419e-02 > Electronic dipole moment: 7 -3.637631e-02 -4.090358e-02 -1.264836e-02 5.618114e-02 -9.245937e-02 -1.039666e-01 -3.214894e-02 1.427982e-01 > Electronic dipole moment: 8 5.527442e-02 2.021633e-03 9.453629e-03 5.611346e-02 1.404936e-01 5.138481e-03 2.402873e-02 1.426262e-01 > Electronic dipole moment: 9 1.229351e-02 -2.134828e-02 2.023953e-02 3.188288e-02 3.124700e-02 -5.426193e-02 5.144375e-02 8.103821e-02 > Electronic dipole moment: 10 -3.527897e-03 -2.141517e-02 -1.914728e-03 2.178811e-02 -8.967022e-03 -5.443194e-02 -4.866755e-03 5.537986e-02 > Electronic dipole moment: 11 8.086373e-03 -2.688219e-03 1.687702e-02 1.890634e-02 2.055351e-02 -6.832773e-03 4.289710e-02 4.805513e-02 > Electronic dipole moment: 12 9.974430e-03 -9.358803e-03 2.146167e-02 2.544955e-02 2.535248e-02 -2.378771e-02 5.455013e-02 6.468632e-02 > Electronic dipole moment: 13 4.861990e-02 6.275353e-04 1.596096e-02 5.117656e-02 1.235795e-01 1.595036e-03 4.056872e-02 1.300779e-01 > Electronic dipole moment: 14 5.077627e-02 -8.406707e-03 5.193413e-03 5.172885e-02 1.290604e-01 -2.136772e-02 1.320034e-02 1.314816e-01 > Electronic dipole moment: 15 5.599414e-02 -6.286509e-03 9.719380e-03 5.717806e-02 1.423229e-01 -1.597872e-02 2.470421e-02 1.453322e-01 > Electronic dipole moment: 16 2.886434e-02 -6.424078e-02 -4.349785e-02 8.277736e-02 7.336584e-02 -1.632838e-01 -1.105605e-01 2.103991e-01 > Electronic dipole moment: 17 -6.430984e-02 -4.331574e-02 3.033632e-02 8.326044e-02 -1.634593e-01 -1.100977e-01 7.710725e-02 2.116270e-01 > Electronic dipole moment: 18 3.412233e-02 2.606584e-03 -1.607522e-02 3.780926e-02 8.673033e-02 6.625278e-03 -4.085914e-02 9.610158e-02 > Electronic dipole moment: 19 6.164663e-02 -1.466075e-02 5.517830e-03 6.360574e-02 1.566901e-01 -3.726391e-02 1.402493e-02 1.616697e-01 > Electronic dipole moment: 20 -6.501286e-03 -1.866222e-02 -3.080874e-03 2.000092e-02 -1.652462e-02 -4.743463e-02 -7.830802e-03 5.083728e-02 > Electronic dipole moment: 21 -9.682471e-04 -2.892682e-02 -3.049488e-03 2.910323e-02 -2.461039e-03 -7.352465e-02 -7.751027e-03 7.397304e-02 > Electronic dipole moment: 22 -6.991292e-02 -4.603826e-02 -5.862121e-04 8.371190e-02 -1.777010e-01 -1.170176e-01 -1.490003e-03 2.127745e-01 > Electronic dipole moment: 23 -2.395542e-02 -1.796426e-02 -1.390834e-02 3.301543e-02 -6.088861e-02 -4.566060e-02 -3.535148e-02 8.391687e-02 > Electronic dipole moment: 24 -5.826535e-03 -7.054035e-02 -3.306438e-02 7.812261e-02 -1.480958e-02 -1.792957e-01 -8.404129e-02 1.985679e-01 > Electronic dipole moment: 25 -7.487615e-02 -3.917498e-02 3.474138e-02 9.136784e-02 -1.903162e-01 -9.957290e-02 8.830381e-02 2.322339e-01 > Electronic dipole moment: 26 2.573160e-02 -4.711183e-02 -4.373530e-02 6.924172e-02 6.540322e-02 -1.197463e-01 -1.111641e-01 1.759949e-01 > Electronic dipole moment: 27 -8.335501e-03 -5.643519e-03 -1.380931e-03 1.016055e-02 -2.118673e-02 -1.434440e-02 -3.509977e-03 2.582556e-02 > Electronic dipole moment: 28 -4.810602e-02 -2.014506e-02 2.327489e-02 5.711159e-02 -1.222733e-01 -5.120363e-02 5.915889e-02 1.451632e-01 > Electronic dipole moment: 29 2.263382e-02 1.758391e-02 -1.209472e-02 3.110894e-02 5.752945e-02 4.469385e-02 -3.074173e-02 7.907105e-02 > Electronic dipole moment: 30 -4.301771e-02 -4.090000e-02 4.961900e-03 5.956471e-02 -1.093401e-01 -1.039575e-01 1.261189e-02 1.513984e-01 > Electronic dipole moment: 31 1.213211e-02 -1.552786e-02 7.039963e-03 2.092519e-02 3.083675e-02 -3.946788e-02 1.789380e-02 5.318654e-02 > Electronic dipole moment: 32 4.482683e-03 -1.596270e-02 -7.831745e-03 1.833681e-02 1.139385e-02 -4.057315e-02 -1.990631e-02 4.660753e-02 > Electronic dipole moment: 33 1.888157e-02 -4.598074e-03 6.595385e-03 2.052206e-02 4.799217e-02 -1.168714e-02 1.676380e-02 5.216189e-02 > Electronic dipole moment: 34 -1.604083e-03 -1.091000e-02 5.544719e-03 1.234281e-02 -4.077174e-03 -2.773046e-02 1.409327e-02 3.137231e-02 > Electronic dipole moment: 35 6.669251e-03 -1.825524e-03 1.794236e-04 6.916910e-03 1.695155e-02 -4.640020e-03 4.560495e-04 1.758103e-02 > Electronic dipole moment: 36 -1.155666e-02 -3.860109e-02 -9.106915e-03 4.131024e-02 -2.937411e-02 -9.811420e-02 -2.314747e-02 1.050002e-01 > Electronic dipole moment: 37 5.811219e-02 -7.114160e-02 -4.865270e-02 1.039483e-01 1.477065e-01 -1.808240e-01 -1.236628e-01 2.642102e-01 > Electronic dipole moment: 38 -4.149252e-02 -3.996262e-02 3.722974e-02 6.859077e-02 -1.054635e-01 -1.015749e-01 9.462858e-02 1.743404e-01 > Electronic dipole moment: 39 6.733607e-02 9.687994e-03 -1.207627e-02 6.909298e-02 1.711513e-01 2.462443e-02 -3.069483e-02 1.756169e-01 > Electronic dipole moment: 40 3.126654e-02 -2.887572e-02 4.022705e-04 4.256249e-02 7.947163e-02 -7.339477e-02 1.022470e-03 1.081831e-01 > Electronic dipole moment: 41 9.579070e-02 -8.867666e-03 1.103712e-02 9.683136e-02 2.434757e-01 -2.253936e-02 2.805358e-02 2.461208e-01 > Electronic dipole moment: 42 2.299060e-02 -1.178108e-02 3.165363e-03 2.602655e-02 5.843629e-02 -2.994453e-02 8.045551e-03 6.615289e-02 > Electronic dipole moment: 43 -5.692830e-02 -6.251629e-02 -1.959014e-02 8.679224e-02 -1.446973e-01 -1.589006e-01 -4.979318e-02 2.206039e-01 > Electronic dipole moment: 44 7.762186e-03 -9.798795e-02 -6.189953e-02 1.161613e-01 1.972951e-02 -2.490606e-01 -1.573330e-01 2.952526e-01 > Electronic dipole moment: 45 -9.504502e-02 -6.644382e-02 2.555344e-02 1.187490e-01 -2.415804e-01 -1.688834e-01 6.495038e-02 3.018298e-01 > Electronic dipole moment: 46 1.605432e-02 -1.585777e-02 -2.497604e-02 3.366025e-02 4.080601e-02 -4.030643e-02 -6.348278e-02 8.555584e-02 > Electronic dipole moment: 47 -2.762686e-02 -5.725286e-02 -1.306942e-02 6.489949e-02 -7.022050e-02 -1.455223e-01 -3.321916e-02 1.649581e-01 > Electronic dipole moment: 48 4.575550e-02 -3.449795e-02 -1.336804e-03 5.731895e-02 1.162989e-01 -8.768506e-02 -3.397817e-03 1.456903e-01 > Electronic dipole moment: 49 -2.925456e-02 -3.789121e-02 -8.753221e-03 4.866407e-02 -7.435770e-02 -9.630986e-02 -2.224847e-02 1.236918e-01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067468e-02 2.580998e-01 -3.422921e-01 -5.300328e-01 -1.796372e-01 6.560245e-01 < Transition dipole moment: 0 -> 2 -3.069990e-02 -4.950371e-02 -1.306719e+00 1.308017e+00 -7.803138e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616311e-01 1.296695e+00 -6.143356e-02 1.308173e+00 4.108253e-01 3.295872e+00 -1.561486e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537264e-03 -4.958912e-02 -8.539778e-02 9.885569e-02 -1.153258e-02 -1.260430e-01 -2.170595e-01 2.512661e-01 < Transition dipole moment: 0 -> 5 -1.572522e-02 1.005993e-02 1.055033e-02 2.144281e-02 -3.996954e-02 2.556979e-02 2.681628e-02 5.450221e-02 < Transition dipole moment: 0 -> 6 1.805117e-02 5.240133e-03 7.163820e-03 2.011527e-02 4.588150e-02 1.331909e-02 1.820862e-02 5.112792e-02 < Transition dipole moment: 0 -> 7 1.637910e+00 -2.179280e-01 -4.609047e-02 1.652987e+00 4.163154e+00 -5.539177e-01 -1.171503e-01 4.201475e+00 < Transition dipole moment: 0 -> 8 1.827145e-02 -2.566298e-02 5.799441e-01 5.807991e-01 4.644140e-02 -6.522880e-02 1.474071e+00 1.476244e+00 < Transition dipole moment: 0 -> 9 2.927861e-02 1.095468e-01 6.367343e-01 6.467521e-01 7.441881e-02 2.784402e-01 1.618417e+00 1.643880e+00 < Transition dipole moment: 0 -> 10 -9.872410e-02 -7.838875e-01 5.896364e-02 7.922770e-01 -2.509317e-01 -1.992444e+00 1.498707e-01 2.013768e+00 < Transition dipole moment: 0 -> 11 2.066606e-02 3.470128e-01 -4.746414e-02 3.508530e-01 5.252788e-02 8.820187e-01 -1.206418e-01 8.917794e-01 < Transition dipole moment: 0 -> 12 9.107356e-03 4.694777e-02 3.983091e-01 4.011698e-01 2.314859e-02 1.193294e-01 1.012401e+00 1.019672e+00 < Transition dipole moment: 0 -> 13 7.568630e-04 7.873374e-03 -5.960849e-02 6.013098e-02 1.923754e-03 2.001212e-02 -1.515097e-01 1.528377e-01 < Transition dipole moment: 0 -> 14 -5.872716e-03 2.024711e-02 -8.197891e-03 2.261945e-02 -1.492696e-02 5.146303e-02 -2.083697e-02 5.749293e-02 < Transition dipole moment: 0 -> 15 -2.889180e-03 -1.737212e-04 9.690949e-03 1.011395e-02 -7.343566e-03 -4.415552e-04 2.463194e-02 2.570711e-02 < Transition dipole moment: 0 -> 16 7.675154e-03 -5.551624e-02 -9.752349e-02 1.124802e-01 1.950830e-02 -1.411082e-01 -2.478800e-01 2.858962e-01 < Transition dipole moment: 0 -> 17 1.560406e-02 -2.727536e-02 -6.102063e-01 6.110148e-01 3.966157e-02 -6.932706e-02 -1.550990e+00 1.553045e+00 < Transition dipole moment: 0 -> 18 3.631240e-02 -6.819511e-01 5.046987e-02 6.847796e-01 9.229694e-02 -1.733347e+00 1.282816e-01 1.740537e+00 < Transition dipole moment: 0 -> 19 -9.200225e-03 -3.994425e-02 -3.679926e-02 5.508514e-02 -2.338464e-02 -1.015282e-01 -9.353442e-02 1.400125e-01 < Transition dipole moment: 0 -> 20 -1.322031e-01 -1.643179e-02 -2.212763e-02 1.350455e-01 -3.360268e-01 -4.176544e-02 -5.624284e-02 3.432515e-01 < Transition dipole moment: 0 -> 21 3.691779e-01 9.511453e-02 1.515177e-02 3.815346e-01 9.383568e-01 2.417571e-01 3.851198e-02 9.697645e-01 < Transition dipole moment: 0 -> 22 -1.031575e-02 -6.815478e-03 -8.198230e-03 1.483497e-02 -2.622002e-02 -1.732322e-02 -2.083783e-02 3.770674e-02 < Transition dipole moment: 0 -> 23 -1.293157e-02 3.122140e-03 -2.501507e-03 1.353628e-02 -3.286878e-02 7.935690e-03 -6.358199e-03 3.440579e-02 < Transition dipole moment: 0 -> 24 -4.805670e-03 3.776560e-02 7.290010e-01 7.299944e-01 -1.221480e-02 9.599060e-02 1.852936e+00 1.855461e+00 < Transition dipole moment: 0 -> 25 -1.429531e-03 2.713484e-02 -7.441194e-02 7.921793e-02 -3.633506e-03 6.896990e-02 -1.891363e-01 2.013519e-01 < Transition dipole moment: 0 -> 26 -1.527414e-04 6.801508e-01 -9.083202e-03 6.802114e-01 -3.882300e-04 1.728771e+00 -2.308720e-02 1.728925e+00 < Transition dipole moment: 0 -> 27 -9.356998e-04 5.751104e-02 2.553778e-03 5.757531e-02 -2.378312e-03 1.461785e-01 6.491058e-03 1.463419e-01 < Transition dipole moment: 0 -> 28 -1.222622e-03 -2.400538e-02 3.017203e-02 3.857596e-02 -3.107595e-03 -6.101561e-02 7.668967e-02 9.805033e-02 < Transition dipole moment: 0 -> 29 3.548936e-03 -4.487641e-02 7.170929e-03 4.558409e-02 9.020498e-03 -1.140645e-01 1.822669e-02 1.158632e-01 < Transition dipole moment: 0 -> 30 1.435467e-03 -1.860163e-02 -2.986867e-02 3.521674e-02 3.648594e-03 -4.728063e-02 -7.591860e-02 8.951203e-02 < Transition dipole moment: 0 -> 31 5.072228e-02 -3.927091e-02 1.219686e-02 6.529715e-02 1.289232e-01 -9.981672e-02 3.100133e-02 1.659688e-01 < Transition dipole moment: 0 -> 32 2.585544e-02 -2.132883e-02 1.884589e-02 3.845244e-02 6.571798e-02 -5.421248e-02 4.790148e-02 9.773637e-02 < Transition dipole moment: 0 -> 33 -1.634266e-03 -3.438965e-02 8.534894e-02 9.203130e-02 -4.153890e-03 -8.740980e-02 2.169354e-01 2.339203e-01 < Transition dipole moment: 0 -> 34 4.480192e-03 1.505495e-01 -3.861863e-01 4.145179e-01 1.138751e-02 3.826588e-01 -9.815880e-01 1.053600e+00 < Transition dipole moment: 0 -> 35 -9.343520e-03 -3.995945e-01 -1.394413e-01 4.233284e-01 -2.374886e-02 -1.015668e+00 -3.544245e-01 1.075994e+00 < Transition dipole moment: 0 -> 36 -3.906095e-02 -8.538684e-04 -1.266457e-03 3.909080e-02 -9.928305e-02 -2.170317e-03 -3.219014e-03 9.935893e-02 < Transition dipole moment: 0 -> 37 1.133749e+00 -1.795197e-02 -3.786478e-04 1.133891e+00 2.881702e+00 -4.562937e-02 -9.624268e-04 2.882064e+00 < Transition dipole moment: 0 -> 38 -8.979770e-02 3.491104e-03 9.996017e-03 9.041977e-02 -2.282430e-01 8.873503e-03 2.540735e-02 2.298242e-01 < Transition dipole moment: 0 -> 39 -6.724972e-02 4.317473e-03 1.923262e-03 6.741561e-02 -1.709318e-01 1.097392e-02 4.888447e-03 1.713534e-01 < Transition dipole moment: 0 -> 40 -5.005496e-03 4.523945e-03 1.926275e-03 7.016524e-03 -1.272270e-02 1.149872e-02 4.896104e-03 1.783423e-02 < Transition dipole moment: 0 -> 41 1.993355e-02 -1.521025e-03 -7.311969e-02 7.580336e-02 5.066604e-02 -3.866061e-03 -1.858518e-01 1.926730e-01 < Transition dipole moment: 0 -> 42 6.217808e-02 -8.621658e-02 2.709062e-03 1.063332e-01 1.580409e-01 -2.191407e-01 6.885750e-03 2.702721e-01 < Transition dipole moment: 0 -> 43 1.151522e+00 -1.247933e-02 3.547834e-03 1.151595e+00 2.926879e+00 -3.171929e-02 9.017696e-03 2.927064e+00 < Transition dipole moment: 0 -> 44 1.809162e-02 4.470835e-04 -1.127857e-02 2.132399e-02 4.598432e-02 1.136373e-03 -2.866726e-02 5.420019e-02 < Transition dipole moment: 0 -> 45 -7.064270e-02 -3.188323e-02 -3.060237e-01 3.156857e-01 -1.795559e-01 -8.103910e-02 -7.778349e-01 8.023931e-01 < Transition dipole moment: 0 -> 46 -2.866063e-01 -2.796446e-01 3.240646e-02 4.017393e-01 -7.284807e-01 -7.107858e-01 8.236902e-02 1.021120e+00 < Transition dipole moment: 0 -> 47 -8.015220e-01 9.556222e-02 1.156426e-02 8.072815e-01 -2.037266e+00 2.428950e-01 2.939341e-02 2.051905e+00 < Transition dipole moment: 0 -> 48 -5.224225e-04 -6.371085e-03 -1.083448e-02 1.257973e-02 -1.327866e-03 -1.619369e-02 -2.753852e-02 3.197450e-02 < Transition dipole moment: 0 -> 49 -2.554306e-03 5.663173e-03 -4.729220e-03 7.807786e-03 -6.492401e-03 1.439435e-02 -1.202048e-02 1.984542e-02 > Transition dipole moment: 0 -> 1 -1.337897e-01 -2.082861e-01 -6.628144e-02 2.562733e-01 -3.400597e-01 -5.294105e-01 -1.684706e-01 6.513819e-01 > Transition dipole moment: 0 -> 2 -3.094270e-02 -4.894472e-02 -1.306934e+00 1.308216e+00 -7.864851e-02 -1.244051e-01 -3.321895e+00 3.325154e+00 > Transition dipole moment: 0 -> 3 1.620239e-01 1.296655e+00 -6.015000e-02 1.308123e+00 4.118237e-01 3.295770e+00 -1.528861e-01 3.324917e+00 > Transition dipole moment: 0 -> 4 -4.504441e-03 -4.992155e-02 -8.479448e-02 9.850155e-02 -1.144915e-02 -1.268880e-01 -2.155261e-01 2.503660e-01 > Transition dipole moment: 0 -> 5 -1.570887e-02 9.608717e-03 1.068527e-02 2.129016e-02 -3.992797e-02 2.442293e-02 2.715925e-02 5.411421e-02 > Transition dipole moment: 0 -> 6 1.786071e-02 5.180209e-03 7.180981e-03 1.993504e-02 4.539740e-02 1.316678e-02 1.825224e-02 5.066983e-02 > Transition dipole moment: 0 -> 7 1.637937e+00 -2.180416e-01 -4.591693e-02 1.653024e+00 4.163222e+00 -5.542066e-01 -1.167092e-01 4.201569e+00 > Transition dipole moment: 0 -> 8 1.815593e-02 -2.573026e-02 5.820977e-01 5.829489e-01 4.614777e-02 -6.539981e-02 1.479545e+00 1.481709e+00 > Transition dipole moment: 0 -> 9 2.896745e-02 1.089707e-01 6.350068e-01 6.449398e-01 7.362794e-02 2.769759e-01 1.614027e+00 1.639274e+00 > Transition dipole moment: 0 -> 10 -9.863883e-02 -7.841693e-01 5.813291e-02 7.924838e-01 -2.507150e-01 -1.993160e+00 1.477592e-01 2.014293e+00 > Transition dipole moment: 0 -> 11 2.063171e-02 3.468677e-01 -4.729138e-02 3.506841e-01 5.244059e-02 8.816498e-01 -1.202027e-01 8.913502e-01 > Transition dipole moment: 0 -> 12 9.108615e-03 4.678103e-02 3.984427e-01 4.012830e-01 2.315179e-02 1.189055e-01 1.012741e+00 1.019960e+00 > Transition dipole moment: 0 -> 13 7.807506e-04 7.975801e-03 -5.946225e-02 5.999985e-02 1.984471e-03 2.027247e-02 -1.511380e-01 1.525044e-01 > Transition dipole moment: 0 -> 14 -5.866119e-03 2.010541e-02 -8.228863e-03 2.250229e-02 -1.491019e-02 5.110286e-02 -2.091569e-02 5.719512e-02 > Transition dipole moment: 0 -> 15 -2.935558e-03 -2.342814e-04 9.522759e-03 9.967715e-03 -7.461445e-03 -5.954841e-04 2.420444e-02 2.533541e-02 > Transition dipole moment: 0 -> 16 7.592447e-03 -5.515854e-02 -9.800818e-02 1.127196e-01 1.929808e-02 -1.401990e-01 -2.491120e-01 2.865047e-01 > Transition dipole moment: 0 -> 17 1.556123e-02 -2.671762e-02 -6.100445e-01 6.108275e-01 3.955271e-02 -6.790944e-02 -1.550579e+00 1.552569e+00 > Transition dipole moment: 0 -> 18 3.639890e-02 -6.818705e-01 4.991846e-02 6.846635e-01 9.251680e-02 -1.733142e+00 1.268801e-01 1.740241e+00 > Transition dipole moment: 0 -> 19 -9.353188e-03 -4.044009e-02 -3.659824e-02 5.533818e-02 -2.377344e-02 -1.027885e-01 -9.302347e-02 1.406557e-01 > Transition dipole moment: 0 -> 20 -1.325594e-01 -1.646993e-02 -2.222140e-02 1.354143e-01 -3.369324e-01 -4.186240e-02 -5.648117e-02 3.441890e-01 > Transition dipole moment: 0 -> 21 3.691446e-01 9.518987e-02 1.505090e-02 3.815172e-01 9.382722e-01 2.419486e-01 3.825558e-02 9.697202e-01 > Transition dipole moment: 0 -> 22 -1.037306e-02 -6.869170e-03 -8.120103e-03 1.485671e-02 -2.636569e-02 -1.745969e-02 -2.063925e-02 3.776201e-02 > Transition dipole moment: 0 -> 23 -1.293291e-02 3.132466e-03 -2.533227e-03 1.354584e-02 -3.287218e-02 7.961935e-03 -6.438823e-03 3.443009e-02 > Transition dipole moment: 0 -> 24 -4.811260e-03 3.699189e-02 7.288925e-01 7.298465e-01 -1.222901e-02 9.402402e-02 1.852660e+00 1.855085e+00 > Transition dipole moment: 0 -> 25 -1.403629e-03 2.709644e-02 -7.497411e-02 7.973270e-02 -3.567669e-03 6.887228e-02 -1.905652e-01 2.026604e-01 > Transition dipole moment: 0 -> 26 -1.560202e-04 6.801949e-01 -8.317203e-03 6.802458e-01 -3.965639e-04 1.728883e+00 -2.114023e-02 1.729013e+00 > Transition dipole moment: 0 -> 27 -9.432655e-04 5.767247e-02 2.706352e-03 5.774364e-02 -2.397542e-03 1.465888e-01 6.878862e-03 1.467697e-01 > Transition dipole moment: 0 -> 28 -1.217389e-03 -2.417760e-02 3.004793e-02 3.858648e-02 -3.094294e-03 -6.145334e-02 7.637425e-02 9.807707e-02 > Transition dipole moment: 0 -> 29 3.541422e-03 -4.452346e-02 7.283355e-03 4.525404e-02 9.001398e-03 -1.131674e-01 1.851244e-02 1.150243e-01 > Transition dipole moment: 0 -> 30 1.435739e-03 -1.874402e-02 -2.968781e-02 3.513923e-02 3.649284e-03 -4.764254e-02 -7.545890e-02 8.931503e-02 > Transition dipole moment: 0 -> 31 5.079063e-02 -3.938478e-02 1.228900e-02 6.543599e-02 1.290969e-01 -1.001062e-01 3.123553e-02 1.663217e-01 > Transition dipole moment: 0 -> 32 2.579344e-02 -2.127792e-02 1.899822e-02 3.845756e-02 6.556039e-02 -5.408310e-02 4.828866e-02 9.774938e-02 > Transition dipole moment: 0 -> 33 -1.641159e-03 -3.430087e-02 8.528178e-02 9.193598e-02 -4.171411e-03 -8.718415e-02 2.167647e-01 2.336780e-01 > Transition dipole moment: 0 -> 34 4.378638e-03 1.454466e-01 -3.879106e-01 4.143048e-01 1.112939e-02 3.696885e-01 -9.859705e-01 1.053058e+00 > Transition dipole moment: 0 -> 35 -9.408754e-03 -4.014093e-01 -1.345885e-01 4.234761e-01 -2.391467e-02 -1.020281e+00 -3.420899e-01 1.076369e+00 > Transition dipole moment: 0 -> 36 -3.861424e-02 -8.560213e-04 -1.272090e-03 3.864467e-02 -9.814764e-02 -2.175790e-03 -3.233332e-03 9.822498e-02 > Transition dipole moment: 0 -> 37 1.133810e+00 -1.795884e-02 -3.765062e-04 1.133952e+00 2.881858e+00 -4.564684e-02 -9.569836e-04 2.882219e+00 > Transition dipole moment: 0 -> 38 -8.990353e-02 3.508773e-03 9.917117e-03 9.051688e-02 -2.285120e-01 8.918414e-03 2.520680e-02 2.300710e-01 > Transition dipole moment: 0 -> 39 -6.671289e-02 4.248430e-03 1.965211e-03 6.687691e-02 -1.695673e-01 1.079843e-02 4.995070e-03 1.699842e-01 > Transition dipole moment: 0 -> 40 -4.888083e-03 4.522712e-03 1.963013e-03 6.942744e-03 -1.242427e-02 1.149559e-02 4.989482e-03 1.764670e-02 > Transition dipole moment: 0 -> 41 1.979164e-02 -1.450743e-03 -7.310016e-02 7.574593e-02 5.030535e-02 -3.687422e-03 -1.858021e-01 1.925270e-01 > Transition dipole moment: 0 -> 42 6.221256e-02 -8.620059e-02 2.639008e-03 1.063386e-01 1.581286e-01 -2.191001e-01 6.707690e-03 2.702859e-01 > Transition dipole moment: 0 -> 43 1.151437e+00 -1.249043e-02 3.558686e-03 1.151510e+00 2.926662e+00 -3.174751e-02 9.045281e-03 2.926848e+00 > Transition dipole moment: 0 -> 44 1.791750e-02 5.054632e-04 -1.129941e-02 2.118889e-02 4.554176e-02 1.284760e-03 -2.872024e-02 5.385679e-02 > Transition dipole moment: 0 -> 45 -7.023991e-02 -3.155332e-02 -3.060408e-01 3.155792e-01 -1.785321e-01 -8.020056e-02 -7.778783e-01 8.021225e-01 > Transition dipole moment: 0 -> 46 -2.873344e-01 -2.796003e-01 3.204753e-02 4.021995e-01 -7.303314e-01 -7.106731e-01 8.145672e-02 1.022289e+00 > Transition dipole moment: 0 -> 47 -8.014540e-01 9.576075e-02 1.152650e-02 8.072369e-01 -2.037093e+00 2.433996e-01 2.929745e-02 2.051792e+00 > Transition dipole moment: 0 -> 48 -5.456726e-04 -6.418528e-03 -1.079325e-02 1.256939e-02 -1.386962e-03 -1.631427e-02 -2.743371e-02 3.194821e-02 > Transition dipole moment: 0 -> 49 -2.462132e-03 5.650733e-03 -4.763037e-03 7.789699e-03 -6.258116e-03 1.436273e-02 -1.210644e-02 1.979944e-02 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 5.763885e-05 1.568445e-03 > Core repulsion: 2.185210e+01 5.946306e+02 < (inc. core rep.): -1.202050e+01 -3.270972e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510670e-07 -4.110776e-06 > (inc. core rep.): -1.202049e+01 -3.270968e+02 > Total: -1.202043e+01 -3.270953e+02 > Error: 4.766910e-02 1.297153e+00 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808250e-06 5.541852e-05 1.997041e-02 -3.602771e-06 < Atom coordinates: 1 C 2.822760e+00 -2.831134e-02 3.781059e-03 1.493740e+00 -1.498172e-02 2.000850e-03 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905968e-04 < Atom coordinates: 3 H -6.957804e-01 -9.834923e-01 -1.738395e+00 -3.681911e-01 -5.204417e-01 -9.199190e-01 < Atom coordinates: 4 H -6.994035e-01 -9.841242e-01 1.703698e+00 -3.701084e-01 -5.207761e-01 9.015579e-01 < Atom coordinates: 5 H 3.499833e+00 9.826411e-01 -1.702097e+00 1.852032e+00 5.199913e-01 -9.007108e-01 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.798755e-07 1.860139e+00 -1.040231e+00 5.185278e-07 > Atom coordinates: 0 C -5.128866e-06 3.776869e-02 -3.927024e-05 -2.714079e-06 1.998633e-02 -2.078091e-05 > Atom coordinates: 1 C 2.822836e+00 -2.834976e-02 3.819089e-03 1.493781e+00 -1.500205e-02 2.020975e-03 > Atom coordinates: 2 H -6.616095e-01 1.967724e+00 1.907102e-03 -3.501087e-01 1.041275e+00 1.009195e-03 > Atom coordinates: 3 H -6.957202e-01 -9.834661e-01 -1.738288e+00 -3.681592e-01 -5.204278e-01 -9.198623e-01 > Atom coordinates: 4 H -6.991756e-01 -9.840564e-01 1.703579e+00 -3.699878e-01 -5.207402e-01 9.014951e-01 > Atom coordinates: 5 H 3.499976e+00 9.826790e-01 -1.702138e+00 1.852107e+00 5.200113e-01 -9.007329e-01 > Atom coordinates: 6 H 3.458406e+00 9.901870e-01 1.719627e+00 1.830110e+00 5.239844e-01 9.099876e-01 > Atom coordinates: 7 H 3.515082e+00 -1.965722e+00 1.706244e-06 1.860101e+00 -1.040215e+00 9.029054e-07 < Center of Mass: 1.409688e+00 4.008517e-03 9.965590e-04 7.459748e-01 2.121216e-03 5.273563e-04 > Center of Mass: 1.409688e+00 4.008518e-03 9.965582e-04 7.459748e-01 2.121217e-03 5.273559e-04 < Atom momenta: 0 C 5.321409e-03 -2.839339e-03 -3.466291e-04 4.433995e-01 -2.365842e-01 -2.888242e-02 < Atom momenta: 1 C -5.761929e-03 1.754406e-03 8.181627e-05 -4.801052e-01 1.461835e-01 6.817234e-03 < Atom momenta: 2 H -1.404787e-03 1.601702e-03 -7.541686e-05 -1.170520e-01 1.334597e-01 -6.284011e-03 < Atom momenta: 3 H -7.336642e-04 4.700417e-04 6.532582e-04 -6.113160e-02 3.916561e-02 5.443188e-02 < Atom momenta: 4 H -8.734533e-04 1.927284e-04 -3.386435e-04 -7.277935e-02 1.605884e-02 -2.821702e-02 < Atom momenta: 5 H 1.060833e-03 -7.074233e-05 -8.667941e-05 8.839254e-02 -5.894512e-03 -7.222448e-03 < Atom momenta: 6 H 1.274173e-03 -5.824522e-05 1.082755e-04 1.061688e-01 -4.853207e-03 9.021911e-03 < Atom momenta: 7 H 1.117418e-03 -1.050551e-03 4.018976e-06 9.310740e-02 -8.753577e-02 3.348759e-04 > Atom momenta: 0 C 2.532158e-03 -2.075937e-03 -1.174449e-03 2.109888e-01 -1.729747e-01 -9.785944e-02 > Atom momenta: 1 C -3.807833e-03 7.793488e-04 1.047731e-03 -3.172827e-01 6.493821e-02 8.730077e-02 > Atom momenta: 2 H -1.140451e-03 1.505509e-03 5.317693e-07 -9.502662e-02 1.254446e-01 4.430898e-05 > Atom momenta: 3 H 2.466094e-03 5.263211e-04 8.826092e-04 2.054840e-01 4.385501e-02 7.354225e-02 > Atom momenta: 4 H -3.460039e-03 3.361462e-04 -5.881191e-04 -2.883032e-01 2.800894e-02 -4.900425e-02 > Atom momenta: 5 H 1.367689e-03 9.828213e-06 -1.761735e-04 1.139609e-01 8.189229e-04 -1.467942e-02 > Atom momenta: 6 H 1.076311e-03 -9.218671e-05 3.225667e-06 8.968216e-02 -7.681337e-03 2.687745e-04 > Atom momenta: 7 H 9.660714e-04 -9.890295e-04 4.644670e-06 8.049663e-02 -8.240959e-02 3.870111e-04 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_directCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_directCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error: -1.381869e-07 -3.760288e-06 > Error: -1.381871e-07 -3.760291e-06 < Error: -1.536693e-07 -4.181588e-06 > Error: -1.536694e-07 -4.181591e-06 < Error: -1.159956e-07 -3.156427e-06 > Error: -1.159958e-07 -3.156431e-06 < Error: -1.324453e-07 -3.604048e-06 > Error: -1.324453e-07 -3.604050e-06 --------------------------------------------------- --------- Test of PM3/PDDG/CIS-singlet-force ---- --------- With Davidson for the CIS -------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: -1.381869e-07 -3.760287e-06 > Error: -1.381870e-07 -3.760289e-06 < Error: -1.536696e-07 -4.181595e-06 > Error: -1.536695e-07 -4.181594e-06 < Error: -1.159960e-07 -3.156437e-06 > Error: -1.159960e-07 -3.156438e-06 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core kinetic: 1.356307e-06 3.690729e-05 > Core kinetic: 1.351891e-06 3.678713e-05 < Error: -1.381869e-07 -3.760287e-06 > Error: -1.337710e-07 -3.640123e-06 < Atom momenta: 0 C 1.065189e-03 -5.691126e-04 -6.914109e-05 8.875550e-02 -4.742056e-02 -5.761091e-03 > Atom momenta: 0 C 1.072401e-03 -5.691126e-04 -6.914109e-05 8.935638e-02 -4.742056e-02 -5.761091e-03 < Atom momenta: 6 H 2.552336e-04 -1.150902e-05 2.192710e-05 2.126700e-02 -9.589737e-04 1.827046e-03 > Atom momenta: 6 H 2.480222e-04 -1.150902e-05 2.192710e-05 2.066612e-02 -9.589737e-04 1.827046e-03 < Energy of MO: 0 occ -1.296593e+00 -3.528237e+01 > Energy of MO: 0 occ -1.296593e+00 -3.528238e+01 < Energy of MO: 7 unocc 1.407276e-01 3.829422e+00 > Energy of MO: 7 unocc 1.407276e-01 3.829423e+00 < Energy of MO: 12 unocc 1.903699e-01 5.180269e+00 > Energy of MO: 12 unocc 1.903699e-01 5.180270e+00 < Total Dipole moment(SCF): -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 > Total Dipole moment(SCF): -1.962938e-02 -3.371931e-02 -1.469247e-02 4.169140e-02 -4.989292e-02 -8.570595e-02 -3.734455e-02 1.059690e-01 < Electronic Dipole moment(SCF): 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 > Electronic Dipole moment(SCF): 8.047448e-03 -2.241083e-02 -5.546550e-04 2.381837e-02 2.045458e-02 -5.696267e-02 -1.409793e-03 6.054026e-02 < Core Dipole moment: -2.767593e-02 -1.130847e-02 -1.413782e-02 3.307138e-02 -7.034521e-02 -2.874327e-02 -3.593475e-02 8.405909e-02 > Core Dipole moment: -2.767683e-02 -1.130847e-02 -1.413782e-02 3.307214e-02 -7.034749e-02 -2.874327e-02 -3.593475e-02 8.406100e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698904e-01 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698905e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741111e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741110e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838201e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838202e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338510e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338511e-02 < Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391876e-01 (6 -> 9) < Excitation energies: 2 2.791892e-01 7.597184e+00 9.099833e-01 (6 -> 7) < Excitation energies: 3 2.837478e-01 7.721232e+00 9.016581e-01 (5 -> 7) < Excitation energies: 4 2.901079e-01 7.894302e+00 8.681947e-01 (6 -> 8) > Excitation energies: 1 2.785955e-01 7.581029e+00 -6.391873e-01 (6 -> 9) > Excitation energies: 2 2.791892e-01 7.597184e+00 9.099839e-01 (6 -> 7) > Excitation energies: 3 2.837478e-01 7.721232e+00 9.016582e-01 (5 -> 7) > Excitation energies: 4 2.901079e-01 7.894302e+00 8.681946e-01 (6 -> 8) < Total dipole moment: 0 -1.962932e-02 -3.371912e-02 -1.469213e-02 4.169110e-02 -4.989277e-02 -8.570546e-02 -3.734369e-02 1.059682e-01 < Total dipole moment: 1 -1.962136e-02 -2.160715e-02 3.903366e-03 2.944661e-02 -4.987254e-02 -5.491990e-02 9.921368e-03 7.484583e-02 < Total dipole moment: 2 -7.416204e-03 -3.603967e-02 -1.060212e-02 3.829181e-02 -1.885012e-02 -9.160371e-02 -2.694792e-02 9.732809e-02 < Total dipole moment: 3 -6.832809e-02 -3.945632e-02 -2.064738e-02 8.155883e-02 -1.736727e-01 -1.002880e-01 -5.248042e-02 2.073019e-01 < Total dipole moment: 4 4.241697e-02 -6.018395e-02 -3.955009e-02 8.357941e-02 1.078132e-01 -1.529724e-01 -1.005263e-01 2.124377e-01 > Total dipole moment: 0 -1.962938e-02 -3.371931e-02 -1.469247e-02 4.169140e-02 -4.989292e-02 -8.570595e-02 -3.734455e-02 1.059690e-01 > Total dipole moment: 1 -1.962151e-02 -2.160727e-02 3.903091e-03 2.944676e-02 -4.987290e-02 -5.492021e-02 9.920670e-03 7.484622e-02 > Total dipole moment: 2 -7.416351e-03 -3.603988e-02 -1.060244e-02 3.829213e-02 -1.885049e-02 -9.160426e-02 -2.694871e-02 9.732890e-02 > Total dipole moment: 3 -6.832866e-02 -3.945665e-02 -2.064774e-02 8.155956e-02 -1.736742e-01 -1.002888e-01 -5.248133e-02 2.073038e-01 > Total dipole moment: 4 4.241829e-02 -6.018410e-02 -3.955061e-02 8.358043e-02 1.078166e-01 -1.529728e-01 -1.005276e-01 2.124403e-01 < Electronic dipole moment: 0 8.046606e-03 -2.241064e-02 -5.543179e-04 2.381789e-02 2.045244e-02 -5.696219e-02 -1.408936e-03 6.053906e-02 < Electronic dipole moment: 1 8.054566e-03 -1.029867e-02 1.804118e-02 2.228055e-02 2.047267e-02 -2.617662e-02 4.585612e-02 5.663152e-02 < Electronic dipole moment: 2 2.025972e-02 -2.473119e-02 3.535692e-03 3.216504e-02 5.149509e-02 -6.286044e-02 8.986836e-03 8.175538e-02 < Electronic dipole moment: 3 -4.065216e-02 -2.814785e-02 -6.509564e-03 4.987258e-02 -1.033275e-01 -7.154471e-02 -1.654566e-02 1.267635e-01 < Electronic dipole moment: 4 7.009290e-02 -4.887548e-02 -2.541228e-02 8.914937e-02 1.781584e-01 -1.242291e-01 -6.459158e-02 2.265952e-01 > Electronic dipole moment: 0 8.047448e-03 -2.241083e-02 -5.546550e-04 2.381837e-02 2.045458e-02 -5.696267e-02 -1.409793e-03 6.054026e-02 > Electronic dipole moment: 1 8.055322e-03 -1.029880e-02 1.804091e-02 2.228066e-02 2.047459e-02 -2.617694e-02 4.585542e-02 5.663180e-02 > Electronic dipole moment: 2 2.026048e-02 -2.473141e-02 3.535379e-03 3.216564e-02 5.149701e-02 -6.286099e-02 8.986040e-03 8.175692e-02 > Electronic dipole moment: 3 -4.065184e-02 -2.814817e-02 -6.509924e-03 4.987254e-02 -1.033267e-01 -7.154554e-02 -1.654658e-02 1.267634e-01 > Electronic dipole moment: 4 7.009511e-02 -4.887563e-02 -2.541279e-02 8.915135e-02 1.781640e-01 -1.242295e-01 -6.459289e-02 2.266002e-01 < Transition dipole moment: 0 -> 1 -1.338347e-01 -2.098789e-01 -7.220112e-02 2.591792e-01 -3.401740e-01 -5.334590e-01 -1.835170e-01 6.587680e-01 < Transition dipole moment: 0 -> 2 -3.073315e-02 -4.931483e-02 -1.306584e+00 1.307875e+00 -7.811589e-02 -1.253458e-01 -3.321006e+00 3.324288e+00 < Transition dipole moment: 0 -> 3 1.623619e-01 1.296230e+00 -6.159593e-02 1.307810e+00 4.126827e-01 3.294688e+00 -1.565613e-01 3.324122e+00 < Transition dipole moment: 0 -> 4 -4.553352e-03 -4.976708e-02 -8.569588e-02 9.920323e-02 -1.157347e-02 -1.264953e-01 -2.178173e-01 2.521495e-01 > Transition dipole moment: 0 -> 1 -1.338340e-01 -2.098769e-01 -7.218023e-02 2.591715e-01 -3.401722e-01 -5.334540e-01 -1.834639e-01 6.587483e-01 > Transition dipole moment: 0 -> 2 -3.073585e-02 -4.931822e-02 -1.306585e+00 1.307877e+00 -7.812276e-02 -1.253544e-01 -3.321008e+00 3.324291e+00 > Transition dipole moment: 0 -> 3 1.623623e-01 1.296230e+00 -6.159634e-02 1.307810e+00 4.126839e-01 3.294689e+00 -1.565623e-01 3.324123e+00 > Transition dipole moment: 0 -> 4 -4.553535e-03 -4.976775e-02 -8.569741e-02 9.920489e-02 -1.157393e-02 -1.264970e-01 -2.178211e-01 2.521537e-01 < Core kinetic: 5.423037e-06 1.475695e-04 > Core kinetic: 5.405382e-06 1.470891e-04 < Error: -1.536696e-07 -4.181595e-06 > Error: -1.449164e-07 -3.943406e-06 < Atom coordinates: 0 C 1.676242e-05 3.778557e-02 -1.088043e-06 8.870290e-06 1.999526e-02 -5.757677e-07 > Atom coordinates: 0 C 1.687590e-05 3.778557e-02 -1.088043e-06 8.930343e-06 1.999526e-02 -5.757677e-07 < Atom coordinates: 6 H 3.458247e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 > Atom coordinates: 6 H 3.458245e+00 9.902144e-01 1.719655e+00 1.830025e+00 5.239989e-01 9.100022e-01 < Atom momenta: 0 C 2.130140e-03 -1.137910e-03 -1.383296e-04 1.774911e-01 -9.481486e-02 -1.152614e-02 < Atom momenta: 1 C -2.306380e-03 7.030028e-04 3.263848e-05 -1.921761e-01 5.857679e-02 2.719558e-03 < Atom momenta: 2 H -5.627277e-04 6.426548e-04 -3.039345e-05 -4.688855e-02 5.354837e-02 -2.532495e-03 < Atom momenta: 3 H -2.939305e-04 1.879861e-04 2.612114e-04 -2.449138e-02 1.566369e-02 2.176510e-02 < Atom momenta: 4 H -3.493806e-04 7.705512e-05 -1.358240e-04 -2.911168e-02 6.420516e-03 -1.131735e-02 < Atom momenta: 5 H 4.244584e-04 -2.815192e-05 -3.479471e-05 3.536744e-02 -2.345722e-03 -2.899223e-03 < Atom momenta: 6 H 5.103640e-04 -2.305295e-05 4.378517e-05 4.252541e-02 -1.920857e-03 3.648342e-03 < Atom momenta: 7 H 4.474566e-04 -4.215839e-04 1.706703e-06 3.728373e-02 -3.512793e-02 1.422088e-04 > Atom momenta: 0 C 2.144561e-03 -1.137911e-03 -1.383336e-04 1.786928e-01 -9.481495e-02 -1.152647e-02 > Atom momenta: 1 C -2.306381e-03 7.030026e-04 3.263928e-05 -1.921761e-01 5.857677e-02 2.719625e-03 > Atom momenta: 2 H -5.627280e-04 6.426551e-04 -3.039175e-05 -4.688857e-02 5.354839e-02 -2.532352e-03 > Atom momenta: 3 H -2.939269e-04 1.879874e-04 2.612147e-04 -2.449107e-02 1.566381e-02 2.176537e-02 > Atom momenta: 4 H -3.493833e-04 7.705487e-05 -1.358210e-04 -2.911190e-02 6.420496e-03 -1.131711e-02 > Atom momenta: 5 H 4.244613e-04 -2.815156e-05 -3.479702e-05 3.536768e-02 -2.345692e-03 -2.899416e-03 > Atom momenta: 6 H 4.959390e-04 -2.305311e-05 4.378406e-05 4.132347e-02 -1.920870e-03 3.648250e-03 > Atom momenta: 7 H 4.474571e-04 -4.215842e-04 1.705347e-06 3.728377e-02 -3.512795e-02 1.420958e-04 < Energy of MO: 9 unocc 1.615426e-01 4.395833e+00 < Energy of MO: 10 unocc 1.659065e-01 4.514583e+00 < Energy of MO: 11 unocc 1.793037e-01 4.879142e+00 < Energy of MO: 12 unocc 1.903706e-01 5.180290e+00 > Energy of MO: 9 unocc 1.615426e-01 4.395834e+00 > Energy of MO: 10 unocc 1.659065e-01 4.514582e+00 > Energy of MO: 11 unocc 1.793037e-01 4.879141e+00 > Energy of MO: 12 unocc 1.903707e-01 5.180291e+00 < Core repulsion energy: 2.185232e+01 5.946368e+02 > Core repulsion energy: 2.185233e+01 5.946368e+02 < Total Dipole moment(SCF): -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 > Total Dipole moment(SCF): -1.959215e-02 -3.367456e-02 -1.467591e-02 4.163185e-02 -4.979829e-02 -8.559222e-02 -3.730246e-02 1.058176e-01 < Electronic Dipole moment(SCF): 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 > Electronic Dipole moment(SCF): 8.071845e-03 -2.239997e-02 -5.463308e-04 2.381620e-02 2.051659e-02 -5.693504e-02 -1.388635e-03 6.053477e-02 < Core Dipole moment: -2.766220e-02 -1.127460e-02 -1.412958e-02 3.304480e-02 -7.031031e-02 -2.865718e-02 -3.591382e-02 8.399153e-02 > Core Dipole moment: -2.766400e-02 -1.127460e-02 -1.412958e-02 3.304631e-02 -7.031488e-02 -2.865718e-02 -3.591382e-02 8.399535e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698846e-01 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698847e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740912e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819945e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837970e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849120e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338194e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740909e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819944e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837974e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849122e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338198e-02 < Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391677e-01 (6 -> 9) < Excitation energies: 2 2.791859e-01 7.597095e+00 9.099807e-01 (6 -> 7) < Excitation energies: 3 2.837410e-01 7.721046e+00 9.016895e-01 (5 -> 7) < Excitation energies: 4 2.901064e-01 7.894259e+00 8.681946e-01 (6 -> 8) > Excitation energies: 1 2.785916e-01 7.580925e+00 -6.391672e-01 (6 -> 9) > Excitation energies: 2 2.791859e-01 7.597095e+00 9.099819e-01 (6 -> 7) > Excitation energies: 3 2.837410e-01 7.721046e+00 9.016897e-01 (5 -> 7) > Excitation energies: 4 2.901064e-01 7.894259e+00 8.681945e-01 (6 -> 8) < Total dipole moment: 0 -1.959213e-02 -3.367418e-02 -1.467523e-02 4.163129e-02 -4.979823e-02 -8.559124e-02 -3.730072e-02 1.058162e-01 < Total dipole moment: 1 -1.958815e-02 -2.156835e-02 3.898639e-03 2.939539e-02 -4.978813e-02 -5.482129e-02 9.909353e-03 7.471564e-02 < Total dipole moment: 2 -7.365218e-03 -3.598727e-02 -1.058441e-02 3.822774e-02 -1.872052e-02 -9.147053e-02 -2.690290e-02 9.716523e-02 < Total dipole moment: 3 -6.823244e-02 -3.940785e-02 -2.061959e-02 8.144821e-02 -1.734296e-01 -1.001648e-01 -5.240978e-02 2.070207e-01 < Total dipole moment: 4 4.241742e-02 -6.011104e-02 -3.950477e-02 8.350570e-02 1.078144e-01 -1.527870e-01 -1.004111e-01 2.122504e-01 > Total dipole moment: 0 -1.959215e-02 -3.367456e-02 -1.467591e-02 4.163185e-02 -4.979829e-02 -8.559222e-02 -3.730246e-02 1.058176e-01 > Total dipole moment: 1 -1.958830e-02 -2.156860e-02 3.898088e-03 2.939560e-02 -4.978849e-02 -5.482193e-02 9.907953e-03 7.471617e-02 > Total dipole moment: 2 -7.365276e-03 -3.598768e-02 -1.058502e-02 3.822831e-02 -1.872067e-02 -9.147158e-02 -2.690445e-02 9.716668e-02 > Total dipole moment: 3 -6.823336e-02 -3.940850e-02 -2.062030e-02 8.144948e-02 -1.734319e-01 -1.001664e-01 -5.241158e-02 2.070240e-01 > Total dipole moment: 4 4.242022e-02 -6.011133e-02 -3.950582e-02 8.350783e-02 1.078215e-01 -1.527878e-01 -1.004138e-01 2.122558e-01 < Electronic dipole moment: 0 8.070074e-03 -2.239958e-02 -5.456485e-04 2.381523e-02 2.051209e-02 -5.693406e-02 -1.386900e-03 6.053228e-02 < Electronic dipole moment: 1 8.074046e-03 -1.029375e-02 1.802822e-02 2.227484e-02 2.052218e-02 -2.616411e-02 4.582317e-02 5.661699e-02 < Electronic dipole moment: 2 2.029698e-02 -2.471267e-02 3.545170e-03 3.217533e-02 5.158979e-02 -6.281336e-02 9.010924e-03 8.178155e-02 < Electronic dipole moment: 3 -4.057024e-02 -2.813325e-02 -6.490009e-03 4.979502e-02 -1.031193e-01 -7.150760e-02 -1.649596e-02 1.265663e-01 < Electronic dipole moment: 4 7.007962e-02 -4.883644e-02 -2.537519e-02 8.910697e-02 1.781247e-01 -1.241299e-01 -6.449731e-02 2.264874e-01 > Electronic dipole moment: 0 8.071845e-03 -2.239997e-02 -5.463308e-04 2.381620e-02 2.051659e-02 -5.693504e-02 -1.388635e-03 6.053477e-02 > Electronic dipole moment: 1 8.075701e-03 -1.029400e-02 1.802767e-02 2.227511e-02 2.052639e-02 -2.616475e-02 4.582177e-02 5.661768e-02 > Electronic dipole moment: 2 2.029872e-02 -2.471309e-02 3.544559e-03 3.217668e-02 5.159422e-02 -6.281441e-02 9.009372e-03 8.178497e-02 > Electronic dipole moment: 3 -4.056936e-02 -2.813390e-02 -6.490716e-03 4.979476e-02 -1.031170e-01 -7.150925e-02 -1.649776e-02 1.265657e-01 > Electronic dipole moment: 4 7.008421e-02 -4.883674e-02 -2.537624e-02 8.911104e-02 1.781363e-01 -1.241306e-01 -6.449999e-02 2.264977e-01 < Transition dipole moment: 0 -> 1 -1.340353e-01 -2.095581e-01 -7.183812e-02 2.589223e-01 -3.406837e-01 -5.326436e-01 -1.825943e-01 6.581150e-01 < Transition dipole moment: 0 -> 2 -3.072466e-02 -4.936006e-02 -1.306616e+00 1.307909e+00 -7.809430e-02 -1.254608e-01 -3.321088e+00 3.324374e+00 < Transition dipole moment: 0 -> 3 1.621862e-01 1.296341e+00 -6.155721e-02 1.307896e+00 4.122363e-01 3.294970e+00 -1.564629e-01 3.324342e+00 < Transition dipole moment: 0 -> 4 -4.549619e-03 -4.972462e-02 -8.562463e-02 9.912020e-02 -1.156398e-02 -1.263874e-01 -2.176361e-01 2.519385e-01 > Transition dipole moment: 0 -> 1 -1.340339e-01 -2.095541e-01 -7.179555e-02 2.589066e-01 -3.406802e-01 -5.326335e-01 -1.824861e-01 6.580750e-01 > Transition dipole moment: 0 -> 2 -3.073016e-02 -4.936692e-02 -1.306618e+00 1.307911e+00 -7.810829e-02 -1.254782e-01 -3.321093e+00 3.324380e+00 > Transition dipole moment: 0 -> 3 1.621871e-01 1.296341e+00 -6.155799e-02 1.307897e+00 4.122386e-01 3.294971e+00 -1.564648e-01 3.324343e+00 > Transition dipole moment: 0 -> 4 -4.549968e-03 -4.972597e-02 -8.562771e-02 9.912355e-02 -1.156487e-02 -1.263908e-01 -2.176440e-01 2.519470e-01 < Core kinetic: 1.219377e-05 3.318121e-04 < Core repulsion: 2.185232e+01 5.946368e+02 > Core kinetic: 1.216711e-05 3.310865e-04 > Core repulsion: 2.185233e+01 5.946368e+02 < Error: -1.159960e-07 -3.156437e-06 > Error: -1.073104e-07 -2.920087e-06 < Atom coordinates: 0 C 3.771196e-05 3.777438e-02 -2.448795e-06 1.995631e-05 1.998934e-02 -1.295847e-06 > Atom coordinates: 0 C 3.793890e-05 3.777438e-02 -2.448857e-06 2.007640e-05 1.998934e-02 -1.295879e-06 < Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966052e-04 > Atom coordinates: 2 H -6.615229e-01 1.967530e+00 1.883311e-03 -3.500628e-01 1.041172e+00 9.966054e-04 < Atom coordinates: 6 H 3.458307e+00 9.902116e-01 1.719660e+00 1.830057e+00 5.239974e-01 9.100049e-01 < Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.606960e-07 1.860050e+00 -1.040147e+00 1.908721e-07 > Atom coordinates: 6 H 3.458304e+00 9.902116e-01 1.719660e+00 1.830056e+00 5.239974e-01 9.100049e-01 > Atom coordinates: 7 H 3.514985e+00 -1.965593e+00 3.604417e-07 1.860050e+00 -1.040147e+00 1.907376e-07 < Atom momenta: 0 C 3.194645e-03 -1.706087e-03 -2.076106e-04 2.661896e-01 -1.421574e-01 -1.729888e-02 < Atom momenta: 1 C -3.458994e-03 1.054061e-03 4.899030e-05 -2.882162e-01 8.782827e-02 4.082053e-03 < Atom momenta: 2 H -8.438008e-04 9.632759e-04 -4.550889e-05 -7.030859e-02 8.026370e-02 -3.791969e-03 < Atom momenta: 3 H -4.407284e-04 2.819904e-04 3.918512e-04 -3.672311e-02 2.349648e-02 3.265048e-02 < Atom momenta: 4 H -5.240715e-04 1.155952e-04 -2.036044e-04 -4.366757e-02 9.631814e-03 -1.696507e-02 < Atom momenta: 5 H 6.366433e-04 -4.227927e-05 -5.214901e-05 5.304746e-02 -3.522865e-03 -4.345248e-03 < Atom momenta: 6 H 7.652963e-04 -3.466719e-05 6.550717e-05 6.376731e-02 -2.888598e-03 5.458299e-03 < Atom momenta: 7 H 6.710104e-04 -6.318894e-04 2.524251e-06 5.591106e-02 -5.265136e-02 2.103299e-04 > Atom momenta: 0 C 3.209061e-03 -1.706091e-03 -2.076266e-04 2.673908e-01 -1.421578e-01 -1.730022e-02 > Atom momenta: 1 C -3.458995e-03 1.054060e-03 4.899358e-05 -2.882162e-01 8.782820e-02 4.082326e-03 > Atom momenta: 2 H -8.438017e-04 9.632769e-04 -4.550200e-05 -7.030867e-02 8.026378e-02 -3.791394e-03 > Atom momenta: 3 H -4.407137e-04 2.819957e-04 3.918644e-04 -3.672189e-02 2.349693e-02 3.265159e-02 > Atom momenta: 4 H -5.240825e-04 1.155941e-04 -2.035925e-04 -4.366849e-02 9.631730e-03 -1.696408e-02 > Atom momenta: 5 H 6.366552e-04 -4.227780e-05 -5.215833e-05 5.304846e-02 -3.522742e-03 -4.346024e-03 > Atom momenta: 6 H 7.508647e-04 -3.466786e-05 6.550268e-05 6.256482e-02 -2.888654e-03 5.457925e-03 > Atom momenta: 7 H 6.710122e-04 -6.318903e-04 2.518802e-06 5.591121e-02 -5.265143e-02 2.098759e-04 < Energy of MO: 0 occ -1.296572e+00 -3.528180e+01 > Energy of MO: 0 occ -1.296572e+00 -3.528181e+01 < Energy of MO: 2 occ -5.677289e-01 -1.544881e+01 < Energy of MO: 3 occ -5.624137e-01 -1.530418e+01 > Energy of MO: 2 occ -5.677290e-01 -1.544882e+01 > Energy of MO: 3 occ -5.624138e-01 -1.530418e+01 < Energy of MO: 7 unocc 1.407236e-01 3.829314e+00 > Energy of MO: 7 unocc 1.407236e-01 3.829315e+00 < Energy of MO: 9 unocc 1.615397e-01 4.395755e+00 > Energy of MO: 9 unocc 1.615398e-01 4.395756e+00 < Energy of MO: 11 unocc 1.793072e-01 4.879236e+00 < Energy of MO: 12 unocc 1.903717e-01 5.180319e+00 > Energy of MO: 11 unocc 1.793072e-01 4.879235e+00 > Energy of MO: 12 unocc 1.903717e-01 5.180320e+00 < Core repulsion energy: 2.185214e+01 5.946319e+02 > Core repulsion energy: 2.185215e+01 5.946319e+02 < Total Dipole moment(SCF): -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 > Total Dipole moment(SCF): -1.954017e-02 -3.361199e-02 -1.465274e-02 4.154861e-02 -4.966616e-02 -8.543318e-02 -3.724357e-02 1.056061e-01 < Electronic Dipole moment(SCF): 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 > Electronic Dipole moment(SCF): 8.105510e-03 -2.238479e-02 -5.346989e-04 2.381311e-02 2.060216e-02 -5.689647e-02 -1.359069e-03 6.052689e-02 < Core Dipole moment: -2.764298e-02 -1.122720e-02 -1.411805e-02 3.300763e-02 -7.026146e-02 -2.853671e-02 -3.588450e-02 8.389705e-02 > Core Dipole moment: -2.764568e-02 -1.122720e-02 -1.411804e-02 3.300989e-02 -7.026831e-02 -2.853671e-02 -3.588450e-02 8.390278e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698763e-01 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698765e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740639e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740635e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837691e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848852e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337816e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837698e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848856e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337823e-02 < Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391395e-01 (6 -> 9) < Excitation energies: 2 2.791813e-01 7.596971e+00 9.099770e-01 (6 -> 7) < Excitation energies: 3 2.837315e-01 7.720788e+00 9.017335e-01 (5 -> 7) < Excitation energies: 4 2.901042e-01 7.894201e+00 8.681945e-01 (6 -> 8) > Excitation energies: 1 2.785864e-01 7.580782e+00 -6.391388e-01 (6 -> 9) > Excitation energies: 2 2.791813e-01 7.596971e+00 9.099788e-01 (6 -> 7) > Excitation energies: 3 2.837315e-01 7.720788e+00 9.017337e-01 (5 -> 7) > Excitation energies: 4 2.901042e-01 7.894201e+00 8.681942e-01 (6 -> 8) < Total dipole moment: 0 -1.954015e-02 -3.361142e-02 -1.465172e-02 4.154778e-02 -4.966612e-02 -8.543172e-02 -3.724097e-02 1.056039e-01 < Total dipole moment: 1 -1.954157e-02 -2.151432e-02 3.891713e-03 2.932379e-02 -4.966973e-02 -5.468397e-02 9.891750e-03 7.453365e-02 < Total dipole moment: 2 -7.293269e-03 -3.591358e-02 -1.055962e-02 3.813768e-02 -1.853764e-02 -9.128324e-02 -2.683989e-02 9.693634e-02 < Total dipole moment: 3 -6.809853e-02 -3.933995e-02 -2.058071e-02 8.129334e-02 -1.730892e-01 -9.999220e-02 -5.231097e-02 2.066271e-01 < Total dipole moment: 4 4.241846e-02 -6.000851e-02 -3.944121e-02 8.340238e-02 1.078170e-01 -1.525265e-01 -1.002496e-01 2.119877e-01 > Total dipole moment: 0 -1.954017e-02 -3.361199e-02 -1.465274e-02 4.154861e-02 -4.966616e-02 -8.543318e-02 -3.724357e-02 1.056061e-01 > Total dipole moment: 1 -1.954174e-02 -2.151470e-02 3.890887e-03 2.932407e-02 -4.967017e-02 -5.468493e-02 9.889651e-03 7.453437e-02 > Total dipole moment: 2 -7.293292e-03 -3.591420e-02 -1.056053e-02 3.813852e-02 -1.853770e-02 -9.128480e-02 -2.684220e-02 9.693846e-02 > Total dipole moment: 3 -6.809985e-02 -3.934093e-02 -2.058177e-02 8.129518e-02 -1.730926e-01 -9.999468e-02 -5.231364e-02 2.066318e-01 > Total dipole moment: 4 4.242269e-02 -6.000895e-02 -3.944280e-02 8.340560e-02 1.078277e-01 -1.525276e-01 -1.002536e-01 2.119959e-01 < Electronic dipole moment: 0 8.102831e-03 -2.238421e-02 -5.336746e-04 2.381163e-02 2.059535e-02 -5.689500e-02 -1.356466e-03 6.052313e-02 < Electronic dipole moment: 1 8.101410e-03 -1.028712e-02 1.800976e-02 2.226677e-02 2.059173e-02 -2.614726e-02 4.577625e-02 5.659650e-02 < Electronic dipole moment: 2 2.034971e-02 -2.468638e-02 3.558423e-03 3.218991e-02 5.172382e-02 -6.274653e-02 9.044612e-03 8.181861e-02 < Electronic dipole moment: 3 -4.045555e-02 -2.811275e-02 -6.462667e-03 4.968646e-02 -1.028278e-01 -7.145549e-02 -1.642646e-02 1.262904e-01 < Electronic dipole moment: 4 7.006144e-02 -4.878131e-02 -2.532316e-02 8.904765e-02 1.780785e-01 -1.239897e-01 -6.436507e-02 2.263366e-01 > Electronic dipole moment: 0 8.105510e-03 -2.238479e-02 -5.346989e-04 2.381311e-02 2.060216e-02 -5.689647e-02 -1.359069e-03 6.052689e-02 > Electronic dipole moment: 1 8.103932e-03 -1.028750e-02 1.800893e-02 2.226719e-02 2.059815e-02 -2.614822e-02 4.577415e-02 5.659758e-02 > Electronic dipole moment: 2 2.035238e-02 -2.468699e-02 3.557512e-03 3.219197e-02 5.173061e-02 -6.274809e-02 9.042294e-03 8.182385e-02 > Electronic dipole moment: 3 -4.045417e-02 -2.811372e-02 -6.463723e-03 4.968603e-02 -1.028243e-01 -7.145797e-02 -1.642915e-02 1.262893e-01 > Electronic dipole moment: 4 7.006837e-02 -4.878175e-02 -2.532475e-02 8.905379e-02 1.780961e-01 -1.239909e-01 -6.436911e-02 2.263522e-01 < Transition dipole moment: 0 -> 1 -1.343122e-01 -2.091090e-01 -7.132938e-02 2.585618e-01 -3.413875e-01 -5.315022e-01 -1.813012e-01 6.571987e-01 < Transition dipole moment: 0 -> 2 -3.071364e-02 -4.942324e-02 -1.306661e+00 1.307956e+00 -7.806631e-02 -1.256214e-01 -3.321203e+00 3.324494e+00 < Transition dipole moment: 0 -> 3 1.619430e-01 1.296496e+00 -6.150325e-02 1.308018e+00 4.116181e-01 3.295365e+00 -1.563257e-01 3.324650e+00 < Transition dipole moment: 0 -> 4 -4.544408e-03 -4.966529e-02 -8.552528e-02 9.900437e-02 -1.155073e-02 -1.262366e-01 -2.173836e-01 2.516441e-01 > Transition dipole moment: 0 -> 1 -1.343101e-01 -2.091030e-01 -7.126526e-02 2.585382e-01 -3.413822e-01 -5.314870e-01 -1.811383e-01 6.571387e-01 > Transition dipole moment: 0 -> 2 -3.072194e-02 -4.943353e-02 -1.306664e+00 1.307960e+00 -7.808739e-02 -1.256475e-01 -3.321210e+00 3.324503e+00 > Transition dipole moment: 0 -> 3 1.619443e-01 1.296496e+00 -6.150438e-02 1.308018e+00 4.116215e-01 3.295366e+00 -1.563286e-01 3.324651e+00 > Transition dipole moment: 0 -> 4 -4.544927e-03 -4.966732e-02 -8.552990e-02 9.900941e-02 -1.155205e-02 -1.262418e-01 -2.173954e-01 2.516569e-01 < Core kinetic: 2.165783e-05 5.893441e-04 < Core repulsion: 2.185214e+01 5.946319e+02 > Core kinetic: 2.162220e-05 5.883746e-04 > Core repulsion: 2.185215e+01 5.946319e+02 < Error: -1.324459e-07 -3.604065e-06 > Error: -1.237665e-07 -3.367884e-06 < Atom coordinates: 0 C 6.703516e-05 3.775872e-02 -4.355121e-06 3.547348e-05 1.998105e-02 -2.304631e-06 > Atom coordinates: 0 C 6.737550e-05 3.775872e-02 -4.355373e-06 3.565358e-05 1.998105e-02 -2.304764e-06 < Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878336e-03 -3.501117e-01 1.041228e+00 9.939723e-04 < Atom coordinates: 3 H -6.957185e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 > Atom coordinates: 2 H -6.616152e-01 1.967635e+00 1.878337e-03 -3.501117e-01 1.041228e+00 9.939730e-04 > Atom coordinates: 3 H -6.957184e-01 -9.835319e-01 -1.738450e+00 -3.681583e-01 -5.204627e-01 -9.199481e-01 < Atom coordinates: 6 H 3.458390e+00 9.902078e-01 1.719667e+00 1.830101e+00 5.239954e-01 9.100087e-01 < Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.349627e-07 1.860089e+00 -1.040184e+00 3.360078e-07 > Atom coordinates: 6 H 3.458386e+00 9.902078e-01 1.719667e+00 1.830099e+00 5.239954e-01 9.100087e-01 > Atom coordinates: 7 H 3.515059e+00 -1.965662e+00 6.339406e-07 1.860089e+00 -1.040184e+00 3.354669e-07 < Atom momenta: 0 C 4.258478e-03 -2.273332e-03 -2.770292e-04 3.548321e-01 -1.894224e-01 -2.308309e-02 < Atom momenta: 1 C -4.610924e-03 1.404590e-03 6.538062e-05 -3.841992e-01 1.170356e-01 5.447754e-03 < Atom momenta: 2 H -1.124525e-03 1.283050e-03 -6.052734e-05 -9.369960e-02 1.069085e-01 -5.043361e-03 < Atom momenta: 3 H -5.873276e-04 3.760082e-04 5.225300e-04 -4.893830e-02 3.133039e-02 4.353912e-02 < Atom momenta: 4 H -6.987637e-04 1.541510e-04 -2.712274e-04 -5.822357e-02 1.284443e-02 -2.259967e-02 < Atom momenta: 5 H 8.487758e-04 -5.646865e-05 -6.945111e-05 7.072313e-02 -4.705176e-03 -5.786923e-03 < Atom momenta: 6 H 1.019932e-03 -4.638685e-05 8.702515e-05 8.498450e-02 -3.865124e-03 7.251257e-03 < Atom momenta: 7 H 8.943551e-04 -8.416114e-04 3.299320e-06 7.452096e-02 -7.012616e-02 2.749115e-04 > Atom momenta: 0 C 4.272885e-03 -2.273342e-03 -2.770656e-04 3.560326e-01 -1.894233e-01 -2.308612e-02 > Atom momenta: 1 C -4.610926e-03 1.404588e-03 6.538806e-05 -3.841994e-01 1.170354e-01 5.448374e-03 > Atom momenta: 2 H -1.124528e-03 1.283053e-03 -6.051173e-05 -9.369978e-02 1.069087e-01 -5.042060e-03 > Atom momenta: 3 H -5.872945e-04 3.760204e-04 5.225599e-04 -4.893554e-02 3.133140e-02 4.354162e-02 > Atom momenta: 4 H -6.987885e-04 1.541487e-04 -2.712005e-04 -5.822564e-02 1.284424e-02 -2.259742e-02 > Atom momenta: 5 H 8.488029e-04 -5.646528e-05 -6.947217e-05 7.072538e-02 -4.704896e-03 -5.788678e-03 > Atom momenta: 6 H 1.005489e-03 -4.638838e-05 8.701495e-05 8.378106e-02 -3.865251e-03 7.250406e-03 > Atom momenta: 7 H 8.943592e-04 -8.416135e-04 3.287019e-06 7.452131e-02 -7.012634e-02 2.738865e-04 < Energy of MO: 0 occ -1.296556e+00 -3.528138e+01 < Energy of MO: 1 occ -8.489653e-01 -2.310171e+01 < Energy of MO: 2 occ -5.677154e-01 -1.544845e+01 < Energy of MO: 3 occ -5.624098e-01 -1.530407e+01 > Energy of MO: 0 occ -1.296557e+00 -3.528138e+01 > Energy of MO: 1 occ -8.489652e-01 -2.310170e+01 > Energy of MO: 2 occ -5.677155e-01 -1.544845e+01 > Energy of MO: 3 occ -5.624100e-01 -1.530408e+01 < Energy of MO: 7 unocc 1.407206e-01 3.829233e+00 > Energy of MO: 7 unocc 1.407206e-01 3.829234e+00 < Energy of MO: 9 unocc 1.615360e-01 4.395655e+00 > Energy of MO: 9 unocc 1.615361e-01 4.395656e+00 < Energy of MO: 11 unocc 1.793117e-01 4.879357e+00 < Energy of MO: 12 unocc 1.903730e-01 5.180355e+00 > Energy of MO: 11 unocc 1.793116e-01 4.879357e+00 > Energy of MO: 12 unocc 1.903731e-01 5.180357e+00 < Core repulsion energy: 2.185192e+01 5.946256e+02 > Core repulsion energy: 2.185192e+01 5.946257e+02 < Total Dipole moment(SCF): -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 > Total Dipole moment(SCF): -1.947339e-02 -3.353159e-02 -1.462288e-02 4.144163e-02 -4.949643e-02 -8.522881e-02 -3.716766e-02 1.053341e-01 < Electronic Dipole moment(SCF): 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 > Electronic Dipole moment(SCF): 8.148476e-03 -2.236527e-02 -5.196802e-04 2.380910e-02 2.071136e-02 -5.684686e-02 -1.320896e-03 6.051670e-02 < Core Dipole moment: -2.761827e-02 -1.116632e-02 -1.410320e-02 3.295991e-02 -7.019866e-02 -2.838196e-02 -3.584677e-02 8.377576e-02 > Core Dipole moment: -2.762186e-02 -1.116632e-02 -1.410320e-02 3.296292e-02 -7.020779e-02 -2.838195e-02 -3.584676e-02 8.378341e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698655e-01 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698657e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740284e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740279e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837335e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848509e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337331e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837344e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848514e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337340e-02 < Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391030e-01 (6 -> 9) < Excitation energies: 2 2.791754e-01 7.596811e+00 9.099720e-01 (6 -> 7) < Excitation energies: 3 2.837193e-01 7.720457e+00 9.017899e-01 (5 -> 7) < Excitation energies: 4 2.901015e-01 7.894126e+00 8.681942e-01 (6 -> 8) > Excitation energies: 1 2.785796e-01 7.580597e+00 -6.391019e-01 (6 -> 9) > Excitation energies: 2 2.791754e-01 7.596811e+00 9.099743e-01 (6 -> 7) > Excitation energies: 3 2.837193e-01 7.720456e+00 9.017903e-01 (5 -> 7) > Excitation energies: 4 2.901015e-01 7.894126e+00 8.681939e-01 (6 -> 8) < Total dipole moment: 0 -1.947338e-02 -3.353082e-02 -1.462152e-02 4.144052e-02 -4.949641e-02 -8.522686e-02 -3.716419e-02 1.053313e-01 < Total dipole moment: 1 -1.948176e-02 -2.144508e-02 3.882773e-03 2.923194e-02 -4.951769e-02 -5.450797e-02 9.869026e-03 7.430019e-02 < Total dipole moment: 2 -7.201019e-03 -3.581897e-02 -1.052780e-02 3.802220e-02 -1.830317e-02 -9.104277e-02 -2.675900e-02 9.664282e-02 < Total dipole moment: 3 -6.792659e-02 -3.925285e-02 -2.053077e-02 8.109451e-02 -1.726522e-01 -9.977081e-02 -5.218402e-02 2.061217e-01 < Total dipole moment: 4 4.241970e-02 -5.987662e-02 -3.935951e-02 8.326951e-02 1.078202e-01 -1.521912e-01 -1.000419e-01 2.116500e-01 > Total dipole moment: 0 -1.947339e-02 -3.353159e-02 -1.462288e-02 4.144163e-02 -4.949643e-02 -8.522881e-02 -3.716766e-02 1.053341e-01 > Total dipole moment: 1 -1.948196e-02 -2.144559e-02 3.881670e-03 2.923230e-02 -4.951822e-02 -5.450925e-02 9.866224e-03 7.430111e-02 > Total dipole moment: 2 -7.201012e-03 -3.581979e-02 -1.052901e-02 3.802331e-02 -1.830315e-02 -9.104484e-02 -2.676207e-02 9.664562e-02 > Total dipole moment: 3 -6.792831e-02 -3.925415e-02 -2.053217e-02 8.109693e-02 -1.726566e-01 -9.977411e-02 -5.218758e-02 2.061279e-01 > Total dipole moment: 4 4.242537e-02 -5.987721e-02 -3.936162e-02 8.327382e-02 1.078345e-01 -1.521927e-01 -1.000473e-01 2.116610e-01 < Electronic dipole moment: 0 8.144891e-03 -2.236450e-02 -5.183139e-04 2.380712e-02 2.070225e-02 -5.684490e-02 -1.317423e-03 6.051167e-02 < Electronic dipole moment: 1 8.136516e-03 -1.027876e-02 1.798597e-02 2.225649e-02 2.068096e-02 -2.612602e-02 4.571580e-02 5.657036e-02 < Electronic dipole moment: 2 2.041725e-02 -2.465265e-02 3.575404e-03 3.220871e-02 5.189549e-02 -6.266081e-02 9.087772e-03 8.186640e-02 < Electronic dipole moment: 3 -4.030832e-02 -2.808653e-02 -6.427566e-03 4.954722e-02 -1.024535e-01 -7.138886e-02 -1.633725e-02 1.259365e-01 < Electronic dipole moment: 4 7.003798e-02 -4.871030e-02 -2.525631e-02 8.897130e-02 1.780188e-01 -1.238093e-01 -6.419514e-02 2.261425e-01 > Electronic dipole moment: 0 8.148476e-03 -2.236527e-02 -5.196802e-04 2.380910e-02 2.071136e-02 -5.684686e-02 -1.320896e-03 6.051670e-02 > Electronic dipole moment: 1 8.139900e-03 -1.027927e-02 1.798487e-02 2.225706e-02 2.068957e-02 -2.612730e-02 4.571298e-02 5.657182e-02 > Electronic dipole moment: 2 2.042085e-02 -2.465347e-02 3.574191e-03 3.221148e-02 5.190464e-02 -6.266289e-02 9.084688e-03 8.187344e-02 > Electronic dipole moment: 3 -4.030644e-02 -2.808783e-02 -6.428970e-03 4.954662e-02 -1.024488e-01 -7.139216e-02 -1.634082e-02 1.259350e-01 > Electronic dipole moment: 4 7.004723e-02 -4.871089e-02 -2.525842e-02 8.897951e-02 1.780423e-01 -1.238108e-01 -6.420052e-02 2.261634e-01 < Transition dipole moment: 0 -> 1 -1.346680e-01 -2.085309e-01 -7.067457e-02 2.580998e-01 -3.422920e-01 -5.300328e-01 -1.796369e-01 6.560244e-01 < Transition dipole moment: 0 -> 2 -3.069992e-02 -4.950372e-02 -1.306719e+00 1.308017e+00 -7.803142e-02 -1.258259e-01 -3.321349e+00 3.324647e+00 < Transition dipole moment: 0 -> 3 1.616310e-01 1.296695e+00 -6.143354e-02 1.308173e+00 4.108252e-01 3.295872e+00 -1.561485e-01 3.325046e+00 < Transition dipole moment: 0 -> 4 -4.537740e-03 -4.958913e-02 -8.539774e-02 9.885569e-02 -1.153379e-02 -1.260430e-01 -2.170594e-01 2.512661e-01 > Transition dipole moment: 0 -> 1 -1.346652e-01 -2.085229e-01 -7.058877e-02 2.580684e-01 -3.422849e-01 -5.300124e-01 -1.794188e-01 6.559446e-01 > Transition dipole moment: 0 -> 2 -3.071102e-02 -4.951739e-02 -1.306723e+00 1.308021e+00 -7.805965e-02 -1.258607e-01 -3.321358e+00 3.324659e+00 > Transition dipole moment: 0 -> 3 1.616328e-01 1.296696e+00 -6.143501e-02 1.308174e+00 4.108297e-01 3.295873e+00 -1.561523e-01 3.325047e+00 > Transition dipole moment: 0 -> 4 -4.538428e-03 -4.959184e-02 -8.540391e-02 9.886241e-02 -1.153554e-02 -1.260499e-01 -2.170751e-01 2.512832e-01 < Core kinetic: 3.380019e-05 9.197574e-04 < Core repulsion: 2.185192e+01 5.946256e+02 > Core kinetic: 3.680977e-05 1.001653e-03 > Core repulsion: 2.185192e+01 5.946257e+02 < Total: -1.202047e+01 -3.270963e+02 < Error: -1.510680e-07 -4.110801e-06 > Total: -1.202047e+01 -3.270962e+02 > Error: -3.196499e-06 -8.698187e-05 < Atom coordinates: 0 C 1.047258e-04 3.773860e-02 -6.808283e-06 5.541849e-05 1.997041e-02 -3.602788e-06 > Atom coordinates: 0 C 1.051794e-04 3.773860e-02 -6.808917e-06 5.565856e-05 1.997041e-02 -3.603124e-06 < Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871957e-03 -3.501745e-01 1.041299e+00 9.905969e-04 > Atom coordinates: 2 H -6.617339e-01 1.967770e+00 1.871960e-03 -3.501745e-01 1.041299e+00 9.905986e-04 < Atom coordinates: 6 H 3.458498e+00 9.902029e-01 1.719676e+00 1.830158e+00 5.239928e-01 9.100135e-01 < Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.796026e-07 1.860139e+00 -1.040231e+00 5.183833e-07 > Atom coordinates: 6 H 3.458492e+00 9.902029e-01 1.719676e+00 1.830155e+00 5.239928e-01 9.100135e-01 > Atom coordinates: 7 H 3.515153e+00 -1.965751e+00 9.770408e-07 1.860139e+00 -1.040231e+00 5.170277e-07 < Atom momenta: 0 C 5.321407e-03 -2.839336e-03 -3.466308e-04 4.433992e-01 -2.365839e-01 -2.888255e-02 < Atom momenta: 1 C -5.761933e-03 1.754411e-03 8.182216e-05 -4.801055e-01 1.461840e-01 6.817724e-03 < Atom momenta: 2 H -1.404785e-03 1.601697e-03 -7.541656e-05 -1.170519e-01 1.334593e-01 -6.283986e-03 < Atom momenta: 3 H -7.336608e-04 4.700437e-04 6.532610e-04 -6.113132e-02 3.916578e-02 5.443212e-02 < Atom momenta: 4 H -8.734563e-04 1.927275e-04 -3.386410e-04 -7.277960e-02 1.605877e-02 -2.821682e-02 < Atom momenta: 5 H 1.060837e-03 -7.074039e-05 -8.668343e-05 8.839286e-02 -5.894350e-03 -7.222783e-03 < Atom momenta: 6 H 1.274171e-03 -5.824688e-05 1.082708e-04 1.061686e-01 -4.853345e-03 9.021520e-03 < Atom momenta: 7 H 1.117420e-03 -1.050556e-03 4.017797e-06 9.310758e-02 -8.753619e-02 3.347777e-04 > Atom momenta: 0 C 5.335802e-03 -2.839354e-03 -3.466957e-04 4.445987e-01 -2.365854e-01 -2.888796e-02 > Atom momenta: 1 C -4.750287e-03 1.754407e-03 8.183546e-05 -3.958114e-01 1.461837e-01 6.818832e-03 > Atom momenta: 2 H -1.404789e-03 1.601701e-03 -7.538872e-05 -1.170522e-01 1.334596e-01 -6.281666e-03 > Atom momenta: 3 H -1.745251e-03 4.700654e-04 6.533144e-04 -1.454207e-01 3.916759e-02 5.443657e-02 > Atom momenta: 4 H -8.735006e-04 1.927234e-04 -3.385929e-04 -7.278329e-02 1.605843e-02 -2.821281e-02 > Atom momenta: 5 H 1.060885e-03 -7.073434e-05 -8.672097e-05 8.839689e-02 -5.893846e-03 -7.225911e-03 > Atom momenta: 6 H 1.259712e-03 -5.824963e-05 1.082525e-04 1.049638e-01 -4.853574e-03 9.019999e-03 > Atom momenta: 7 H 1.117428e-03 -1.050560e-03 3.995888e-06 9.310820e-02 -8.753649e-02 3.329521e-04 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_force.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error: -1.381869e-07 -3.760287e-06 > Error: -1.381870e-07 -3.760290e-06 < Error: -1.536696e-07 -4.181595e-06 > Error: -1.536695e-07 -4.181594e-06 < Error: -1.159960e-07 -3.156437e-06 > Error: -1.159960e-07 -3.156438e-06 < Error: -1.324459e-07 -3.604065e-06 > Error: -1.324459e-07 -3.604066e-06 ------------------------------------------------ ------ Test of PM3/PDDG/Steepest Descent ------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 < Energy difference: -9.285132e-07 [a.u.] > Energy difference: -9.285131e-07 [a.u.] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 > Energy of MO: 0 occ -1.318321e+00 -3.587364e+01 > Energy of MO: 1 occ -8.626866e-01 -2.347509e+01 > Energy of MO: 2 occ -5.903519e-01 -1.606442e+01 > Energy of MO: 3 occ -5.515661e-01 -1.500900e+01 > Energy of MO: 4 occ -4.876510e-01 -1.326976e+01 > Energy of MO: 5 occ -4.625226e-01 -1.258598e+01 > Energy of MO: 6 occ -3.942417e-01 -1.072795e+01 > Energy of MO: 7 unocc 3.362556e-02 9.150053e-01 > Energy of MO: 8 unocc 1.281310e-01 3.486650e+00 > Energy of MO: 9 unocc 1.666632e-01 4.535172e+00 > Energy of MO: 10 unocc 1.860419e-01 5.062499e+00 > Energy of MO: 11 unocc 1.903393e-01 5.179438e+00 > Energy of MO: 12 unocc 1.991679e-01 5.419678e+00 > Energy of MO: 13 unocc 2.638990e-01 7.181116e+00 < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 > Electronic energy(SCF): -1.229529e+01 -3.345745e+02 < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 > Total Dipole moment(SCF): 3.304761e-01 2.355498e-01 -5.003599e-02 4.089031e-01 8.399866e-01 5.987080e-01 -1.271788e-01 1.039328e+00 < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 > Electronic Dipole moment(SCF): 5.741410e-01 3.779969e-01 -5.003599e-02 6.892192e-01 1.459321e+00 9.607726e-01 -1.271788e-01 1.751821e+00 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.937797e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.638326e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.404776e-01 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.169529e-01 > Mulliken charge(SCF): 0 4 H 1.000000e+00 1.223467e-01 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.087824e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.596814e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.209888e-01 < Number of Line search steps: 4 > Number of Line search steps: 1 < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 > Atom coordinates: 0 C -1.863690e-01 1.875128e-01 -2.995966e-03 -9.862223e-02 9.922752e-02 -1.585397e-03 > Atom coordinates: 1 C 3.194521e+00 6.831984e-04 -1.860913e-01 1.690467e+00 3.615330e-04 -9.847528e-02 > Atom coordinates: 2 H -7.119011e-01 2.160644e+00 -7.085405e-04 -3.767218e-01 1.143363e+00 -3.749435e-04 > Atom coordinates: 3 H -5.132561e-01 -9.736521e-01 -1.703418e+00 -2.716034e-01 -5.152345e-01 -9.014101e-01 > Atom coordinates: 4 H -7.023667e-01 -9.010482e-01 1.541201e+00 -3.716765e-01 -4.768142e-01 8.155683e-01 > Atom coordinates: 5 H 3.707961e+00 1.001737e+00 -1.739928e+00 1.962168e+00 5.300966e-01 -9.207303e-01 > Atom coordinates: 6 H 3.516679e+00 1.003250e+00 1.525940e+00 1.860946e+00 5.308972e-01 8.074924e-01 > Atom coordinates: 7 H 3.323439e+00 -1.983097e+00 -1.886365e-01 1.758688e+00 -1.049410e+00 -9.982212e-02 < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 > Center of Mass: 1.490537e+00 8.549140e-02 -9.448629e-02 7.887581e-01 4.524010e-02 -4.999999e-02 < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 > Energy of MO: 0 occ -1.254606e+00 -3.413985e+01 > Energy of MO: 1 occ -8.886138e-01 -2.418060e+01 > Energy of MO: 2 occ -5.700380e-01 -1.551165e+01 > Energy of MO: 3 occ -5.489016e-01 -1.493649e+01 > Energy of MO: 4 occ -4.814978e-01 -1.310233e+01 > Energy of MO: 5 occ -4.679805e-01 -1.273450e+01 > Energy of MO: 6 occ -4.132530e-01 -1.124528e+01 > Energy of MO: 7 unocc 9.232226e-02 2.512237e+00 > Energy of MO: 8 unocc 1.431650e-01 3.895749e+00 > Energy of MO: 9 unocc 1.552064e-01 4.223415e+00 > Energy of MO: 10 unocc 1.802877e-01 4.905919e+00 > Energy of MO: 11 unocc 1.905283e-01 5.184580e+00 > Energy of MO: 12 unocc 1.922996e-01 5.232781e+00 > Energy of MO: 13 unocc 2.023840e-01 5.507192e+00 < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 > Electronic energy(SCF): -1.225189e+01 -3.333935e+02 < Core repulsion energy: 2.088410e+01 5.682897e+02 > Core repulsion energy: 2.139363e+01 5.821549e+02 < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 > Total Dipole moment(SCF): -2.214325e-02 1.363067e-01 -5.522637e-03 1.382040e-01 -5.628253e-02 3.464573e-01 -1.403715e-02 3.512797e-01 < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 > Electronic Dipole moment(SCF): 1.922641e-01 2.726031e-01 -6.430834e-03 3.336455e-01 4.886867e-01 6.928882e-01 -1.634555e-02 8.480424e-01 < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 > Core Dipole moment: -2.144073e-01 -1.362964e-01 9.081976e-04 2.540631e-01 -5.449692e-01 -3.464310e-01 2.308408e-03 6.457640e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.001463e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.779492e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.115383e-01 > Mulliken charge(SCF): 0 3 H 1.000000e+00 7.754038e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 9.250956e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.008941e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 9.675893e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.885420e-02 < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] > Energy difference: 4.339894e-02 [a.u.] > Max gradient: 1.157994e-01 [a.u.] > Rms gradient: 3.691923e-02 [a.u.] < Number of Line search steps: 6 > Number of Line search steps: 2 < Atom coordinates: 0 C -1.209383e-01 1.727514e-01 -1.693594e-02 -6.399779e-02 9.141612e-02 -8.962112e-03 < Atom coordinates: 1 C 3.118393e+00 1.239389e-02 -1.739550e-01 1.650183e+00 6.558565e-03 -9.205304e-02 < Atom coordinates: 2 H -7.609495e-01 2.134094e+00 -8.605988e-03 -4.026771e-01 1.129314e+00 -4.554093e-03 < Atom coordinates: 3 H -6.779752e-01 -8.852928e-01 -1.710082e+00 -3.587690e-01 -4.684768e-01 -9.049366e-01 < Atom coordinates: 4 H -7.344374e-01 -8.452208e-01 1.565194e+00 -3.886475e-01 -4.472716e-01 8.282648e-01 < Atom coordinates: 5 H 3.749936e+00 9.708361e-01 -1.757265e+00 1.984381e+00 5.137443e-01 -9.299047e-01 < Atom coordinates: 6 H 3.682547e+00 9.678005e-01 1.551298e+00 1.948720e+00 5.121380e-01 8.209113e-01 < Atom coordinates: 7 H 3.488945e+00 -1.998017e+00 -1.845879e-01 1.846270e+00 -1.057305e+00 -9.767969e-02 > Atom coordinates: 0 C -1.737713e-01 1.865649e-01 -1.005971e-02 -9.195583e-02 9.872590e-02 -5.323368e-03 > Atom coordinates: 1 C 3.178118e+00 1.485966e-03 -1.795067e-01 1.681788e+00 7.863392e-04 -9.499085e-02 > Atom coordinates: 2 H -7.229123e-01 2.160000e+00 -2.609598e-03 -3.825487e-01 1.143023e+00 -1.380940e-03 > Atom coordinates: 3 H -5.452773e-01 -9.517102e-01 -1.701245e+00 -2.885483e-01 -5.036234e-01 -9.002602e-01 > Atom coordinates: 4 H -7.277092e-01 -9.216960e-01 1.596268e+00 -3.850871e-01 -4.877405e-01 8.447086e-01 > Atom coordinates: 5 H 3.744152e+00 1.037786e+00 -1.814835e+00 1.981320e+00 5.491729e-01 -9.603691e-01 > Atom coordinates: 6 H 3.554724e+00 1.005954e+00 1.550822e+00 1.881079e+00 5.323280e-01 8.206597e-01 > Atom coordinates: 7 H 3.362934e+00 -2.020770e+00 -1.882404e-01 1.779588e+00 -1.069346e+00 -9.961254e-02 < Center of Mass: 1.490538e+00 8.549184e-02 -9.448603e-02 7.887589e-01 4.524033e-02 -4.999985e-02 > Center of Mass: 1.490537e+00 8.549142e-02 -9.448622e-02 7.887584e-01 4.524011e-02 -4.999995e-02 < Energy of MO: 0 occ -1.250372e+00 -3.402461e+01 < Energy of MO: 1 occ -8.889077e-01 -2.418860e+01 < Energy of MO: 2 occ -5.561283e-01 -1.513314e+01 < Energy of MO: 3 occ -5.478601e-01 -1.490815e+01 < Energy of MO: 4 occ -4.675701e-01 -1.272333e+01 < Energy of MO: 5 occ -4.626647e-01 -1.258985e+01 < Energy of MO: 6 occ -4.404638e-01 -1.198573e+01 < Energy of MO: 7 unocc 1.113903e-01 3.031109e+00 < Energy of MO: 8 unocc 1.510486e-01 4.110276e+00 < Energy of MO: 9 unocc 1.615908e-01 4.397143e+00 < Energy of MO: 10 unocc 1.781252e-01 4.847073e+00 < Energy of MO: 11 unocc 1.836470e-01 4.997329e+00 < Energy of MO: 12 unocc 1.915627e-01 5.212729e+00 < Energy of MO: 13 unocc 1.989566e-01 5.413928e+00 > Energy of MO: 0 occ -1.240947e+00 -3.376815e+01 > Energy of MO: 1 occ -8.796131e-01 -2.393568e+01 > Energy of MO: 2 occ -5.637309e-01 -1.534002e+01 > Energy of MO: 3 occ -5.442532e-01 -1.481000e+01 > Energy of MO: 4 occ -4.742632e-01 -1.290546e+01 > Energy of MO: 5 occ -4.637558e-01 -1.261954e+01 > Energy of MO: 6 occ -4.177337e-01 -1.136720e+01 > Energy of MO: 7 unocc 9.816573e-02 2.671247e+00 > Energy of MO: 8 unocc 1.435786e-01 3.907003e+00 > Energy of MO: 9 unocc 1.552464e-01 4.224504e+00 > Energy of MO: 10 unocc 1.796365e-01 4.888197e+00 > Energy of MO: 11 unocc 1.868611e-01 5.084790e+00 > Energy of MO: 12 unocc 1.901465e-01 5.174190e+00 > Energy of MO: 13 unocc 1.986519e-01 5.405638e+00 < Electronic energy(SCF): -1.227788e+01 -3.341007e+02 > Electronic energy(SCF): -1.226345e+01 -3.337082e+02 < Core repulsion energy: 2.131180e+01 5.799282e+02 > Core repulsion energy: 2.117523e+01 5.762118e+02 < Total Dipole moment(SCF): 1.926837e-02 8.192180e-02 -6.006433e-03 8.437137e-02 4.897533e-02 2.082245e-01 -1.526683e-02 2.144507e-01 > Total Dipole moment(SCF): 7.014342e-02 9.929516e-02 -2.187103e-02 1.235232e-01 1.782868e-01 2.523832e-01 -5.559062e-02 3.139646e-01 < Electronic Dipole moment(SCF): 1.489527e-01 1.940552e-01 -2.120060e-02 2.455480e-01 3.786002e-01 4.932393e-01 -5.388657e-02 6.241209e-01 > Electronic Dipole moment(SCF): 2.544154e-01 2.344418e-01 -2.657404e-02 3.469817e-01 6.466595e-01 5.958917e-01 -6.754449e-02 8.819397e-01 < Core Dipole moment: -1.296844e-01 -1.121334e-01 1.519417e-02 1.721128e-01 -3.296249e-01 -2.850148e-01 3.861974e-02 4.374671e-01 > Core Dipole moment: -1.842719e-01 -1.351466e-01 4.703011e-03 2.285670e-01 -4.683726e-01 -3.435086e-01 1.195386e-02 5.809595e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.813524e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.665799e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.846938e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.344016e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.806823e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.404444e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.854761e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.536241e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.082092e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.877077e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.093926e-01 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.882925e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 9.284881e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.021707e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 9.621657e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.064590e-01 < Energy difference: -1.381018e-02 [a.u.] < Max gradient: 9.482919e-02 [a.u.] < Rms gradient: 2.952153e-02 [a.u.] > Energy difference: -1.156492e-02 [a.u.] > Max gradient: 1.009338e-01 [a.u.] > Rms gradient: 2.890271e-02 [a.u.] < Number of Line search steps: 4 > Number of Line search steps: 11 < Atom coordinates: 0 C -9.540717e-02 1.732691e-01 -2.979664e-02 -5.048730e-02 9.169007e-02 -1.576770e-02 < Atom coordinates: 1 C 3.087051e+00 1.083755e-02 -1.599654e-01 1.633597e+00 5.734986e-03 -8.465002e-02 < Atom coordinates: 2 H -7.590517e-01 2.117909e+00 -1.053331e-02 -4.016728e-01 1.120749e+00 -5.573987e-03 < Atom coordinates: 3 H -7.114849e-01 -8.574202e-01 -1.703200e+00 -3.765016e-01 -4.537272e-01 -9.012946e-01 < Atom coordinates: 4 H -7.729055e-01 -8.872003e-01 1.664999e+00 -4.090040e-01 -4.694862e-01 8.810797e-01 < Atom coordinates: 5 H 3.805469e+00 1.031717e+00 -1.879111e+00 2.013768e+00 5.459611e-01 -9.943829e-01 < Atom coordinates: 6 H 3.725685e+00 9.582550e-01 1.556092e+00 1.971548e+00 5.070867e-01 8.234485e-01 < Atom coordinates: 7 H 3.529617e+00 -2.006680e+00 -1.857549e-01 1.867793e+00 -1.061889e+00 -9.829726e-02 > Atom coordinates: 0 C -9.235612e-02 1.702961e-01 -3.567373e-02 -4.887275e-02 9.011680e-02 -1.887772e-02 > Atom coordinates: 1 C 3.078040e+00 1.532439e-02 -1.585923e-01 1.628829e+00 8.109317e-03 -8.392345e-02 > Atom coordinates: 2 H -7.798414e-01 2.135211e+00 -1.175414e-02 -4.126743e-01 1.129905e+00 -6.220022e-03 > Atom coordinates: 3 H -7.478714e-01 -8.310182e-01 -1.700712e+00 -3.957565e-01 -4.397559e-01 -8.999781e-01 > Atom coordinates: 4 H -8.018394e-01 -8.996122e-01 1.715153e+00 -4.243151e-01 -4.760543e-01 9.076199e-01 > Atom coordinates: 5 H 3.847895e+00 1.050446e+00 -1.931290e+00 2.036218e+00 5.558719e-01 -1.021995e+00 > Atom coordinates: 6 H 3.780529e+00 9.614521e-01 1.612176e+00 2.000570e+00 5.087786e-01 8.531269e-01 > Atom coordinates: 7 H 3.589503e+00 -2.077943e+00 -1.873903e-01 1.899483e+00 -1.099600e+00 -9.916265e-02 < Center of Mass: 1.490539e+00 8.549199e-02 -9.448619e-02 7.887593e-01 4.524041e-02 -4.999994e-02 > Center of Mass: 1.490540e+00 8.549177e-02 -9.448554e-02 7.887598e-01 4.524029e-02 -4.999960e-02 < Energy of MO: 0 occ -1.238200e+00 -3.369341e+01 < Energy of MO: 1 occ -8.767396e-01 -2.385749e+01 < Energy of MO: 2 occ -5.522342e-01 -1.502718e+01 < Energy of MO: 3 occ -5.413418e-01 -1.473078e+01 < Energy of MO: 4 occ -4.621801e-01 -1.257666e+01 < Energy of MO: 5 occ -4.570485e-01 -1.243702e+01 < Energy of MO: 6 occ -4.452256e-01 -1.211530e+01 < Energy of MO: 7 unocc 1.170741e-01 3.185774e+00 < Energy of MO: 8 unocc 1.487476e-01 4.047659e+00 < Energy of MO: 9 unocc 1.625466e-01 4.423155e+00 < Energy of MO: 10 unocc 1.707946e-01 4.647594e+00 < Energy of MO: 11 unocc 1.774433e-01 4.828517e+00 < Energy of MO: 12 unocc 1.877482e-01 5.108929e+00 < Energy of MO: 13 unocc 1.942047e-01 5.284622e+00 > Energy of MO: 0 occ -1.221766e+00 -3.324620e+01 > Energy of MO: 1 occ -8.675507e-01 -2.360744e+01 > Energy of MO: 2 occ -5.446376e-01 -1.482046e+01 > Energy of MO: 3 occ -5.360104e-01 -1.458570e+01 > Energy of MO: 4 occ -4.620029e-01 -1.257184e+01 > Energy of MO: 5 occ -4.502421e-01 -1.225181e+01 > Energy of MO: 6 occ -4.438267e-01 -1.207724e+01 > Energy of MO: 7 unocc 1.171374e-01 3.187496e+00 > Energy of MO: 8 unocc 1.445426e-01 3.933237e+00 > Energy of MO: 9 unocc 1.603082e-01 4.362243e+00 > Energy of MO: 10 unocc 1.659985e-01 4.517086e+00 > Energy of MO: 11 unocc 1.715298e-01 4.667601e+00 > Energy of MO: 12 unocc 1.840000e-01 5.006934e+00 > Energy of MO: 13 unocc 1.906235e-01 5.187171e+00 < Electronic energy(SCF): -1.228536e+01 -3.343042e+02 > Electronic energy(SCF): -1.228155e+01 -3.342007e+02 < Core repulsion energy: 2.113921e+01 5.752317e+02 > Core repulsion energy: 2.090866e+01 5.689582e+02 < Total Dipole moment(SCF): 9.774238e-02 6.971060e-02 -1.685744e-02 1.212325e-01 2.484364e-01 1.771867e-01 -4.284734e-02 3.081423e-01 > Total Dipole moment(SCF): 2.405131e-01 4.505601e-02 9.706901e-03 2.448894e-01 6.113235e-01 1.145210e-01 2.467249e-02 6.224470e-01 < Electronic Dipole moment(SCF): 1.814052e-01 1.736175e-01 -2.310969e-02 2.521606e-01 4.610862e-01 4.412919e-01 -5.873899e-02 6.409284e-01 > Electronic Dipole moment(SCF): 2.769706e-01 1.609528e-01 -3.221937e-02 3.219575e-01 7.039893e-01 4.091012e-01 -8.189349e-02 8.183344e-01 < Core Dipole moment: -8.366284e-02 -1.039069e-01 6.252254e-03 1.335485e-01 -2.126498e-01 -2.641051e-01 1.589165e-02 3.394466e-01 > Core Dipole moment: -3.645750e-02 -1.158968e-01 4.192627e-02 1.285264e-01 -9.266573e-02 -2.945803e-01 1.065660e-01 3.266815e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.745201e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647373e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.541348e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.284243e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.763137e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.351590e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.722803e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.262613e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.683118e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.618427e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283840e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.223208e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.674149e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 9.240665e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.622660e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.970926e-02 < Energy difference: -7.480276e-03 [a.u.] < Max gradient: 6.881048e-02 [a.u.] < Rms gradient: 2.078265e-02 [a.u.] > Energy difference: -1.809612e-02 [a.u.] > Max gradient: 5.785249e-02 [a.u.] > Rms gradient: 2.040110e-02 [a.u.] < Number of Line search steps: 7 > Number of Line search steps: 5 < Atom coordinates: 0 C -5.632532e-02 1.612673e-01 -2.907439e-02 -2.980607e-02 8.533896e-02 -1.538550e-02 < Atom coordinates: 1 C 3.044816e+00 2.071198e-02 -1.618378e-01 1.611247e+00 1.096031e-02 -8.564086e-02 < Atom coordinates: 2 H -7.562386e-01 2.111895e+00 -1.152178e-02 -4.001842e-01 1.117567e+00 -6.097063e-03 < Atom coordinates: 3 H -7.656619e-01 -8.295934e-01 -1.704601e+00 -4.051708e-01 -4.390019e-01 -9.020362e-01 < Atom coordinates: 4 H -7.356699e-01 -8.078896e-01 1.579666e+00 -3.892998e-01 -4.275168e-01 8.359234e-01 < Atom coordinates: 5 H 3.757690e+00 9.469187e-01 -1.758323e+00 1.988484e+00 5.010878e-01 -9.304646e-01 < Atom coordinates: 6 H 3.779529e+00 9.360282e-01 1.539088e+00 2.000040e+00 4.953248e-01 8.144502e-01 < Atom coordinates: 7 H 3.575275e+00 -1.975418e+00 -1.881052e-01 1.891954e+00 -1.045346e+00 -9.954097e-02 > Atom coordinates: 0 C -6.777249e-02 1.635652e-01 -2.870098e-02 -3.586366e-02 8.655497e-02 -1.518790e-02 > Atom coordinates: 1 C 3.057305e+00 1.785656e-02 -1.591739e-01 1.617856e+00 9.449284e-03 -8.423119e-02 > Atom coordinates: 2 H -7.592597e-01 2.093772e+00 -1.158277e-02 -4.017829e-01 1.107976e+00 -6.129340e-03 > Atom coordinates: 3 H -7.808601e-01 -8.247043e-01 -1.710580e+00 -4.132133e-01 -4.364147e-01 -9.052001e-01 > Atom coordinates: 4 H -7.462481e-01 -8.116714e-01 1.590678e+00 -3.948975e-01 -4.295180e-01 8.417503e-01 > Atom coordinates: 5 H 3.777911e+00 9.602797e-01 -1.782493e+00 1.999185e+00 5.081581e-01 -9.432546e-01 > Atom coordinates: 6 H 3.774226e+00 9.103994e-01 1.521679e+00 1.997235e+00 4.817626e-01 8.052379e-01 > Atom coordinates: 7 H 3.576736e+00 -1.939489e+00 -1.877042e-01 1.892727e+00 -1.026334e+00 -9.932879e-02 < Center of Mass: 1.490540e+00 8.549229e-02 -9.448603e-02 7.887596e-01 4.524057e-02 -4.999985e-02 > Center of Mass: 1.490539e+00 8.549238e-02 -9.448647e-02 7.887595e-01 4.524062e-02 -5.000008e-02 < Energy of MO: 0 occ -1.259164e+00 -3.426388e+01 < Energy of MO: 1 occ -8.874895e-01 -2.415001e+01 < Energy of MO: 2 occ -5.516037e-01 -1.501002e+01 < Energy of MO: 3 occ -5.488317e-01 -1.493459e+01 < Energy of MO: 4 occ -4.753931e-01 -1.293621e+01 < Energy of MO: 5 occ -4.543868e-01 -1.236459e+01 < Energy of MO: 6 occ -4.484029e-01 -1.220176e+01 < Energy of MO: 7 unocc 1.229280e-01 3.345069e+00 < Energy of MO: 8 unocc 1.554357e-01 4.229655e+00 < Energy of MO: 9 unocc 1.682249e-01 4.577670e+00 < Energy of MO: 10 unocc 1.718279e-01 4.675712e+00 < Energy of MO: 11 unocc 1.788872e-01 4.867807e+00 < Energy of MO: 12 unocc 1.910742e-01 5.199435e+00 < Energy of MO: 13 unocc 1.968755e-01 5.357299e+00 > Energy of MO: 0 occ -1.257952e+00 -3.423090e+01 > Energy of MO: 1 occ -8.909595e-01 -2.424444e+01 > Energy of MO: 2 occ -5.513757e-01 -1.500382e+01 > Energy of MO: 3 occ -5.484685e-01 -1.492471e+01 > Energy of MO: 4 occ -4.728049e-01 -1.286578e+01 > Energy of MO: 5 occ -4.563087e-01 -1.241689e+01 > Energy of MO: 6 occ -4.501138e-01 -1.224832e+01 > Energy of MO: 7 unocc 1.208816e-01 3.289382e+00 > Energy of MO: 8 unocc 1.563403e-01 4.254269e+00 > Energy of MO: 9 unocc 1.693946e-01 4.609497e+00 > Energy of MO: 10 unocc 1.745860e-01 4.750765e+00 > Energy of MO: 11 unocc 1.770857e-01 4.818786e+00 > Energy of MO: 12 unocc 1.926144e-01 5.241346e+00 > Energy of MO: 13 unocc 1.960842e-01 5.335764e+00 < Electronic energy(SCF): -1.229133e+01 -3.344669e+02 > Electronic energy(SCF): -1.229063e+01 -3.344476e+02 < Core repulsion energy: 2.142263e+01 5.829442e+02 > Core repulsion energy: 2.140951e+01 5.825870e+02 < Total Dipole moment(SCF): 2.303930e-03 5.769916e-02 1.859261e-03 5.777506e-02 5.856008e-03 1.466567e-01 4.725771e-03 1.468496e-01 > Total Dipole moment(SCF): -3.262761e-02 6.713343e-02 -3.000453e-02 8.044707e-02 -8.293114e-02 1.706362e-01 -7.626393e-02 2.044761e-01 < Electronic Dipole moment(SCF): 6.098728e-02 1.447560e-01 -1.350278e-02 1.576581e-01 1.550142e-01 3.679331e-01 -3.432064e-02 4.007269e-01 > Electronic Dipole moment(SCF): 3.430676e-02 1.497747e-01 -2.130990e-02 1.551242e-01 8.719912e-02 3.806894e-01 -5.416437e-02 3.942865e-01 < Core Dipole moment: -5.868335e-02 -8.705681e-02 1.536204e-02 1.061066e-01 -1.491582e-01 -2.212764e-01 3.904641e-02 2.696962e-01 > Core Dipole moment: -6.693438e-02 -8.264127e-02 -8.694634e-03 1.067023e-01 -1.701303e-01 -2.100532e-01 -2.209956e-02 2.712103e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.629476e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.564438e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.074843e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.190882e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557112e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.884496e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.462172e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.769639e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.630022e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.556383e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.033409e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.193307e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.567794e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.956797e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.430289e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.682447e-02 < Energy difference: -5.979000e-03 [a.u.] < Max gradient: 7.027735e-02 [a.u.] < Rms gradient: 2.261648e-02 [a.u.] > Energy difference: -9.076056e-03 [a.u.] > Max gradient: 7.546149e-02 [a.u.] > Rms gradient: 2.207979e-02 [a.u.] < Number of Line search steps: 4 > Number of Line search steps: 1 < Atom coordinates: 0 C -3.612181e-02 1.629263e-01 -3.862236e-02 -1.911484e-02 8.621687e-02 -2.043807e-02 < Atom coordinates: 1 C 3.021589e+00 1.778478e-02 -1.505978e-01 1.598956e+00 9.411302e-03 -7.969290e-02 < Atom coordinates: 2 H -7.435353e-01 2.097279e+00 -1.332350e-02 -3.934619e-01 1.109832e+00 -7.050491e-03 < Atom coordinates: 3 H -7.768039e-01 -8.145924e-01 -1.698866e+00 -4.110669e-01 -4.310637e-01 -8.990010e-01 < Atom coordinates: 4 H -7.624398e-01 -8.454972e-01 1.658766e+00 -4.034658e-01 -4.474178e-01 8.777811e-01 < Atom coordinates: 5 H 3.795140e+00 9.994436e-01 -1.856365e+00 2.008302e+00 5.288828e-01 -9.823462e-01 < Atom coordinates: 6 H 3.791768e+00 9.276852e-01 1.533668e+00 2.006517e+00 4.909099e-01 8.115820e-01 < Atom coordinates: 7 H 3.586837e+00 -1.967261e+00 -1.878467e-01 1.898073e+00 -1.041030e+00 -9.940417e-02 > Atom coordinates: 0 C -6.478001e-02 1.633715e-01 -2.997921e-02 -3.428010e-02 8.645246e-02 -1.586431e-02 > Atom coordinates: 1 C 3.053742e+00 1.807164e-02 -1.584278e-01 1.615971e+00 9.563100e-03 -8.383636e-02 > Atom coordinates: 2 H -7.586032e-01 2.095456e+00 -1.172934e-02 -4.014355e-01 1.108868e+00 -6.206900e-03 > Atom coordinates: 3 H -7.818794e-01 -8.222987e-01 -1.708764e+00 -4.137527e-01 -4.351417e-01 -9.042390e-01 > Atom coordinates: 4 H -7.491675e-01 -8.159760e-01 1.599801e+00 -3.964424e-01 -4.317959e-01 8.465780e-01 > Atom coordinates: 5 H 3.780617e+00 9.646780e-01 -1.790711e+00 2.000616e+00 5.104856e-01 -9.476032e-01 > Atom coordinates: 6 H 3.778165e+00 9.123464e-01 1.525799e+00 1.999319e+00 4.827929e-01 8.074179e-01 > Atom coordinates: 7 H 3.580174e+00 -1.945874e+00 -1.880559e-01 1.894546e+00 -1.029712e+00 -9.951490e-02 < Center of Mass: 1.490540e+00 8.549248e-02 -9.448627e-02 7.887598e-01 4.524067e-02 -4.999998e-02 > Center of Mass: 1.490540e+00 8.549237e-02 -9.448639e-02 7.887595e-01 4.524061e-02 -5.000004e-02 < Energy of MO: 0 occ -1.252544e+00 -3.408372e+01 < Energy of MO: 1 occ -8.777182e-01 -2.388412e+01 < Energy of MO: 2 occ -5.504053e-01 -1.497741e+01 < Energy of MO: 3 occ -5.446352e-01 -1.482040e+01 < Energy of MO: 4 occ -4.798409e-01 -1.305724e+01 < Energy of MO: 5 occ -4.487775e-01 -1.221195e+01 < Energy of MO: 6 occ -4.443223e-01 -1.209072e+01 < Energy of MO: 7 unocc 1.253271e-01 3.410350e+00 < Energy of MO: 8 unocc 1.534930e-01 4.176789e+00 < Energy of MO: 9 unocc 1.668008e-01 4.538916e+00 < Energy of MO: 10 unocc 1.710886e-01 4.655594e+00 < Energy of MO: 11 unocc 1.727407e-01 4.700551e+00 < Energy of MO: 12 unocc 1.891916e-01 5.148206e+00 < Energy of MO: 13 unocc 1.932064e-01 5.257455e+00 > Energy of MO: 0 occ -1.256581e+00 -3.419357e+01 > Energy of MO: 1 occ -8.892478e-01 -2.419786e+01 > Energy of MO: 2 occ -5.507906e-01 -1.498790e+01 > Energy of MO: 3 occ -5.480473e-01 -1.491324e+01 > Energy of MO: 4 occ -4.733851e-01 -1.288157e+01 > Energy of MO: 5 occ -4.552387e-01 -1.238777e+01 > Energy of MO: 6 occ -4.496474e-01 -1.223563e+01 > Energy of MO: 7 unocc 1.213824e-01 3.303011e+00 > Energy of MO: 8 unocc 1.559847e-01 4.244593e+00 > Energy of MO: 9 unocc 1.695325e-01 4.613251e+00 > Energy of MO: 10 unocc 1.741360e-01 4.738519e+00 > Energy of MO: 11 unocc 1.759101e-01 4.786797e+00 > Energy of MO: 12 unocc 1.923566e-01 5.234331e+00 > Energy of MO: 13 unocc 1.953262e-01 5.315139e+00 < Electronic energy(SCF): -1.229529e+01 -3.345744e+02 > Electronic energy(SCF): -1.229160e+01 -3.344742e+02 < Core repulsion energy: 2.132225e+01 5.802126e+02 > Core repulsion energy: 2.138968e+01 5.820476e+02 < Total Dipole moment(SCF): 4.453826e-02 5.295301e-02 -1.218043e-02 7.025696e-02 1.132050e-01 1.345932e-01 -3.095958e-02 1.785754e-01 > Total Dipole moment(SCF): -1.975256e-02 6.440311e-02 -2.545207e-02 7.201202e-02 -5.020602e-02 1.636964e-01 -6.469271e-02 1.830363e-01 < Electronic Dipole moment(SCF): 7.927364e-02 1.299654e-01 -1.414075e-02 1.528897e-01 2.014935e-01 3.303391e-01 -3.594222e-02 3.886070e-01 > Electronic Dipole moment(SCF): 4.266367e-02 1.472136e-01 -2.097198e-02 1.546992e-01 1.084403e-01 3.741796e-01 -5.330548e-02 3.932063e-01 < Core Dipole moment: -3.473538e-02 -7.701237e-02 1.960322e-03 8.450618e-02 -8.828855e-02 -1.957460e-01 4.982642e-03 2.147933e-01 > Core Dipole moment: -6.241624e-02 -8.281046e-02 -4.480082e-03 1.037951e-01 -1.586463e-01 -2.104832e-01 -1.138724e-02 2.638210e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.608003e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567241e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.962150e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.221616e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.550624e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.875100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.458416e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.684537e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.627245e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.558734e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.018676e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.195067e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.573987e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.957009e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.435187e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.679864e-02 < Energy difference: -3.950126e-03 [a.u.] < Max gradient: 4.878793e-02 [a.u.] < Rms gradient: 1.503505e-02 [a.u.] > Energy difference: -9.745508e-04 [a.u.] > Max gradient: 7.191248e-02 [a.u.] > Rms gradient: 2.068884e-02 [a.u.] < Atom coordinates: 0 C -1.158354e-02 1.559952e-01 -3.736464e-02 -6.129745e-03 8.254909e-02 -1.977251e-02 < Atom coordinates: 1 C 2.996250e+00 2.361259e-02 -1.530228e-01 1.585547e+00 1.249524e-02 -8.097617e-02 < Atom coordinates: 2 H -7.314215e-01 2.099240e+00 -1.282094e-02 -3.870516e-01 1.110870e+00 -6.784549e-03 < Atom coordinates: 3 H -7.933880e-01 -8.033605e-01 -1.697407e+00 -4.198429e-01 -4.251201e-01 -8.982291e-01 < Atom coordinates: 4 H -7.295802e-01 -8.006312e-01 1.600654e+00 -3.860772e-01 -4.236758e-01 8.470297e-01 < Atom coordinates: 5 H 3.749314e+00 9.501598e-01 -1.776866e+00 1.984051e+00 5.028029e-01 -9.402770e-01 < Atom coordinates: 6 H 3.806063e+00 9.216258e-01 1.526530e+00 2.014082e+00 4.877034e-01 8.078048e-01 < Atom coordinates: 7 H 3.599523e+00 -1.956824e+00 -1.901431e-01 1.904785e+00 -1.035507e+00 -1.006194e-01 > Atom coordinates: 0 C -3.286435e-02 1.607672e-01 -4.177710e-02 -1.739106e-02 8.507432e-02 -2.210749e-02 > Atom coordinates: 1 C 3.016393e+00 2.043724e-02 -1.511613e-01 1.596206e+00 1.081492e-02 -7.999111e-02 > Atom coordinates: 2 H -7.496000e-01 2.108955e+00 -1.289081e-02 -3.966712e-01 1.116011e+00 -6.821522e-03 > Atom coordinates: 3 H -7.938408e-01 -7.985426e-01 -1.691940e+00 -4.200825e-01 -4.225705e-01 -8.953358e-01 > Atom coordinates: 4 H -7.717656e-01 -8.495992e-01 1.676816e+00 -4.084008e-01 -4.495885e-01 8.873325e-01 > Atom coordinates: 5 H 3.800921e+00 1.000493e+00 -1.859106e+00 2.011361e+00 5.294381e-01 -9.837967e-01 > Atom coordinates: 6 H 3.815719e+00 9.278194e-01 1.559228e+00 2.019191e+00 4.909809e-01 8.251080e-01 > Atom coordinates: 7 H 3.612640e+00 -1.997949e+00 -1.917509e-01 1.911727e+00 -1.057269e+00 -1.014702e-01 < Center of Mass: 1.490540e+00 8.549264e-02 -9.448610e-02 7.887599e-01 4.524075e-02 -4.999989e-02 > Center of Mass: 1.490540e+00 8.549241e-02 -9.448574e-02 7.887599e-01 4.524063e-02 -4.999970e-02 < Energy of MO: 0 occ -1.267188e+00 -3.448221e+01 < Energy of MO: 1 occ -8.827680e-01 -2.402153e+01 < Energy of MO: 2 occ -5.514717e-01 -1.500643e+01 < Energy of MO: 3 occ -5.501391e-01 -1.497017e+01 < Energy of MO: 4 occ -4.886534e-01 -1.329704e+01 < Energy of MO: 5 occ -4.472434e-01 -1.217021e+01 < Energy of MO: 6 occ -4.442395e-01 -1.208847e+01 < Energy of MO: 7 unocc 1.285892e-01 3.499117e+00 < Energy of MO: 8 unocc 1.569805e-01 4.271691e+00 < Energy of MO: 9 unocc 1.680889e-01 4.573970e+00 < Energy of MO: 10 unocc 1.698895e-01 4.622965e+00 < Energy of MO: 11 unocc 1.779399e-01 4.842031e+00 < Energy of MO: 12 unocc 1.915010e-01 5.211050e+00 < Energy of MO: 13 unocc 1.949273e-01 5.304285e+00 > Energy of MO: 0 occ -1.245556e+00 -3.389358e+01 > Energy of MO: 1 occ -8.729954e-01 -2.375560e+01 > Energy of MO: 2 occ -5.448752e-01 -1.482693e+01 > Energy of MO: 3 occ -5.421123e-01 -1.475174e+01 > Energy of MO: 4 occ -4.803225e-01 -1.307035e+01 > Energy of MO: 5 occ -4.432409e-01 -1.206130e+01 > Energy of MO: 6 occ -4.414565e-01 -1.201274e+01 > Energy of MO: 7 unocc 1.267672e-01 3.449537e+00 > Energy of MO: 8 unocc 1.537933e-01 4.184962e+00 > Energy of MO: 9 unocc 1.664335e-01 4.528921e+00 > Energy of MO: 10 unocc 1.715360e-01 4.667771e+00 > Energy of MO: 11 unocc 1.739715e-01 4.734044e+00 > Energy of MO: 12 unocc 1.898239e-01 5.165412e+00 > Energy of MO: 13 unocc 1.944382e-01 5.290976e+00 < Electronic energy(SCF): -1.229796e+01 -3.346473e+02 > Electronic energy(SCF): -1.229592e+01 -3.345916e+02 < Core repulsion energy: 2.151814e+01 5.855431e+02 > Core repulsion energy: 2.117374e+01 5.761714e+02 < Total Dipole moment(SCF): -3.393292e-04 4.227576e-02 2.572331e-03 4.235531e-02 -8.624890e-04 1.074543e-01 6.538215e-03 1.076565e-01 > Total Dipole moment(SCF): 7.142839e-02 5.204208e-02 -9.577008e-03 8.889383e-02 1.815529e-01 1.322778e-01 -2.434233e-02 2.259456e-01 < Electronic Dipole moment(SCF): 2.805532e-02 1.105496e-01 -8.633435e-03 1.143803e-01 7.130953e-02 2.809890e-01 -2.194401e-02 2.907257e-01 > Electronic Dipole moment(SCF): 9.081084e-02 1.329620e-01 -4.098763e-02 1.661490e-01 2.308182e-01 3.379559e-01 -1.041802e-01 4.223088e-01 < Core Dipole moment: -2.839465e-02 -6.827379e-02 1.120577e-02 7.478727e-02 -7.217202e-02 -1.735347e-01 2.848222e-02 1.900903e-01 > Core Dipole moment: -1.938245e-02 -8.091997e-02 3.141062e-02 8.894013e-02 -4.926527e-02 -2.056781e-01 7.983785e-02 2.260633e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.570858e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541545e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.782890e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.228994e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486806e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.701350e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.400667e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523324e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.040609e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.519596e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087564e-01 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.034801e-01 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.736569e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.750895e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.382532e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.508403e-02 < Energy difference: -2.678395e-03 [a.u.] < Max gradient: 4.763976e-02 [a.u.] < Rms gradient: 1.488627e-02 [a.u.] > Energy difference: -4.317561e-03 [a.u.] > Max gradient: 4.333166e-02 [a.u.] > Rms gradient: 1.398682e-02 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 3 < Atom coordinates: 0 C 6.755433e-03 1.569567e-01 -4.436904e-02 3.574821e-03 8.305788e-02 -2.347908e-02 < Atom coordinates: 1 C 2.976006e+00 2.120396e-02 -1.444687e-01 1.574835e+00 1.122065e-02 -7.644953e-02 < Atom coordinates: 2 H -7.145512e-01 2.088994e+00 -1.436888e-02 -3.781242e-01 1.105448e+00 -7.603686e-03 < Atom coordinates: 3 H -7.972821e-01 -7.933996e-01 -1.694070e+00 -4.219035e-01 -4.198490e-01 -8.964634e-01 < Atom coordinates: 4 H -7.448222e-01 -8.272737e-01 1.657313e+00 -3.941429e-01 -4.377744e-01 8.770123e-01 < Atom coordinates: 5 H 3.770634e+00 9.901233e-01 -1.849212e+00 1.995334e+00 5.239507e-01 -9.785607e-01 < Atom coordinates: 6 H 3.807616e+00 9.161067e-01 1.521303e+00 2.014904e+00 4.847828e-01 8.050390e-01 < Atom coordinates: 7 H 3.601621e+00 -1.947091e+00 -1.894915e-01 1.905896e+00 -1.030356e+00 -1.002746e-01 > Atom coordinates: 0 C -2.263479e-02 1.586635e-01 -3.941366e-02 -1.197782e-02 8.396110e-02 -2.085681e-02 > Atom coordinates: 1 C 3.007017e+00 2.121602e-02 -1.508757e-01 1.591245e+00 1.122703e-02 -7.983996e-02 > Atom coordinates: 2 H -7.381456e-01 2.095646e+00 -1.258985e-02 -3.906098e-01 1.108968e+00 -6.662262e-03 > Atom coordinates: 3 H -8.015306e-01 -7.979329e-01 -1.696850e+00 -4.241517e-01 -4.222479e-01 -8.979342e-01 > Atom coordinates: 4 H -7.494253e-01 -8.218515e-01 1.635975e+00 -3.965788e-01 -4.349051e-01 8.657208e-01 > Atom coordinates: 5 H 3.777547e+00 9.772116e-01 -1.819479e+00 1.998992e+00 5.171181e-01 -9.628270e-01 > Atom coordinates: 6 H 3.809373e+00 9.143910e-01 1.533771e+00 2.015833e+00 4.838748e-01 8.116364e-01 > Atom coordinates: 7 H 3.606072e+00 -1.960494e+00 -1.920491e-01 1.908251e+00 -1.037449e+00 -1.016280e-01 < Center of Mass: 1.490540e+00 8.549285e-02 -9.448633e-02 7.887600e-01 4.524087e-02 -5.000001e-02 > Center of Mass: 1.490540e+00 8.549260e-02 -9.448612e-02 7.887599e-01 4.524073e-02 -4.999990e-02 < Energy of MO: 0 occ -1.264359e+00 -3.440523e+01 < Energy of MO: 1 occ -8.750977e-01 -2.381281e+01 < Energy of MO: 2 occ -5.515040e-01 -1.500731e+01 < Energy of MO: 3 occ -5.476354e-01 -1.490204e+01 < Energy of MO: 4 occ -4.931234e-01 -1.341868e+01 < Energy of MO: 5 occ -4.429096e-01 -1.205228e+01 < Energy of MO: 6 occ -4.401054e-01 -1.197597e+01 < Energy of MO: 7 unocc 1.300017e-01 3.537555e+00 < Energy of MO: 8 unocc 1.553233e-01 4.226597e+00 < Energy of MO: 9 unocc 1.640492e-01 4.464041e+00 < Energy of MO: 10 unocc 1.679956e-01 4.571428e+00 < Energy of MO: 11 unocc 1.781727e-01 4.848366e+00 < Energy of MO: 12 unocc 1.898298e-01 5.165572e+00 < Energy of MO: 13 unocc 1.931191e-01 5.255079e+00 > Energy of MO: 0 occ -1.258734e+00 -3.425217e+01 > Energy of MO: 1 occ -8.804214e-01 -2.395768e+01 > Energy of MO: 2 occ -5.493111e-01 -1.494764e+01 > Energy of MO: 3 occ -5.475704e-01 -1.490027e+01 > Energy of MO: 4 occ -4.853035e-01 -1.320589e+01 > Energy of MO: 5 occ -4.466474e-01 -1.215399e+01 > Energy of MO: 6 occ -4.446629e-01 -1.209999e+01 > Energy of MO: 7 unocc 1.269170e-01 3.453615e+00 > Energy of MO: 8 unocc 1.555499e-01 4.232763e+00 > Energy of MO: 9 unocc 1.684090e-01 4.582678e+00 > Energy of MO: 10 unocc 1.692964e-01 4.606825e+00 > Energy of MO: 11 unocc 1.750285e-01 4.762805e+00 > Energy of MO: 12 unocc 1.913832e-01 5.207845e+00 > Energy of MO: 13 unocc 1.923698e-01 5.234689e+00 < Electronic energy(SCF): -1.229957e+01 -3.346911e+02 > Electronic energy(SCF): -1.229758e+01 -3.346367e+02 < Core repulsion energy: 2.146853e+01 5.841931e+02 > Core repulsion energy: 2.140476e+01 5.824577e+02 < Total Dipole moment(SCF): 2.683149e-02 3.928026e-02 -1.009085e-02 4.862811e-02 6.819886e-02 9.984048e-02 -2.564840e-02 1.236003e-01 > Total Dipole moment(SCF): 2.717758e-02 4.282277e-02 -4.410476e-03 5.091034e-02 6.907854e-02 1.088446e-01 -1.121031e-02 1.294012e-01 < Electronic Dipole moment(SCF): 4.013861e-02 9.609210e-02 -9.022340e-03 1.045285e-01 1.020222e-01 2.442418e-01 -2.293250e-02 2.656849e-01 > Electronic Dipole moment(SCF): 5.332567e-02 1.132489e-01 -1.483926e-02 1.260522e-01 1.355404e-01 2.878502e-01 -3.771765e-02 3.203928e-01 < Core Dipole moment: -1.330712e-02 -5.681184e-02 -1.068513e-03 5.835929e-02 -3.382334e-02 -1.444013e-01 -2.715891e-03 1.483345e-01 > Core Dipole moment: -2.614809e-02 -7.042618e-02 1.042878e-02 7.584411e-02 -6.646184e-02 -1.790055e-01 2.650733e-02 1.927765e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561101e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.545439e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.723223e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.281361e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.471121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.667295e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.427170e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.495229e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.576079e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.547760e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.786321e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.228371e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.508081e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.773869e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.414823e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.526928e-02 < Energy difference: -1.611112e-03 [a.u.] < Max gradient: 2.972174e-02 [a.u.] < Rms gradient: 1.003861e-02 [a.u.] > Energy difference: -1.657153e-03 [a.u.] > Max gradient: 4.549590e-02 [a.u.] > Rms gradient: 1.312252e-02 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 16 < Atom coordinates: 0 C 1.938528e-02 1.525672e-01 -4.228688e-02 1.025825e-02 8.073508e-02 -2.237725e-02 < Atom coordinates: 1 C 2.963497e+00 2.498903e-02 -1.476147e-01 1.568215e+00 1.322363e-02 -7.811434e-02 < Atom coordinates: 2 H -7.040454e-01 2.094331e+00 -1.351189e-02 -3.725648e-01 1.108272e+00 -7.150185e-03 < Atom coordinates: 3 H -8.006920e-01 -7.896884e-01 -1.693680e+00 -4.237080e-01 -4.178851e-01 -8.962570e-01 < Atom coordinates: 4 H -7.178353e-01 -7.967371e-01 1.611635e+00 -3.798621e-01 -4.216151e-01 8.528405e-01 < Atom coordinates: 5 H 3.732257e+00 9.551753e-01 -1.788114e+00 1.975025e+00 5.054570e-01 -9.462289e-01 < Atom coordinates: 6 H 3.808546e+00 9.161751e-01 1.519096e+00 2.015396e+00 4.848190e-01 8.038712e-01 < Atom coordinates: 7 H 3.603550e+00 -1.944591e+00 -1.912698e-01 1.906917e+00 -1.029033e+00 -1.012156e-01 > Atom coordinates: 0 C 4.156904e-02 1.495150e-01 -4.526360e-02 2.199739e-02 7.911993e-02 -2.395247e-02 > Atom coordinates: 1 C 2.940427e+00 2.539285e-02 -1.431990e-01 1.556007e+00 1.343732e-02 -7.577767e-02 > Atom coordinates: 2 H -6.901144e-01 2.090037e+00 -1.103574e-02 -3.651928e-01 1.106000e+00 -5.839863e-03 > Atom coordinates: 3 H -8.206355e-01 -7.769048e-01 -1.693299e+00 -4.342616e-01 -4.111203e-01 -8.960552e-01 > Atom coordinates: 4 H -7.100550e-01 -7.858757e-01 1.609323e+00 -3.757449e-01 -4.158675e-01 8.516168e-01 > Atom coordinates: 5 H 3.725144e+00 9.545374e-01 -1.783881e+00 1.971261e+00 5.051194e-01 -9.439891e-01 > Atom coordinates: 6 H 3.816882e+00 8.990972e-01 1.502743e+00 2.019807e+00 4.757817e-01 7.952171e-01 > Atom coordinates: 7 H 3.611125e+00 -1.914657e+00 -1.968466e-01 1.910925e+00 -1.013193e+00 -1.041668e-01 < Center of Mass: 1.490540e+00 8.549293e-02 -9.448617e-02 7.887600e-01 4.524091e-02 -4.999993e-02 > Center of Mass: 1.490541e+00 8.549332e-02 -9.448638e-02 7.887601e-01 4.524111e-02 -5.000004e-02 < Energy of MO: 0 occ -1.274642e+00 -3.468506e+01 < Energy of MO: 1 occ -8.786964e-01 -2.391074e+01 < Energy of MO: 2 occ -5.528272e-01 -1.504331e+01 < Energy of MO: 3 occ -5.519369e-01 -1.501909e+01 < Energy of MO: 4 occ -4.973531e-01 -1.353377e+01 < Energy of MO: 5 occ -4.426160e-01 -1.204429e+01 < Energy of MO: 6 occ -4.408210e-01 -1.199545e+01 < Energy of MO: 7 unocc 1.318637e-01 3.588222e+00 < Energy of MO: 8 unocc 1.576126e-01 4.288892e+00 < Energy of MO: 9 unocc 1.660092e-01 4.517375e+00 < Energy of MO: 10 unocc 1.677053e-01 4.563530e+00 < Energy of MO: 11 unocc 1.807088e-01 4.917377e+00 < Energy of MO: 12 unocc 1.920130e-01 5.224982e+00 < Energy of MO: 13 unocc 1.941569e-01 5.283320e+00 > Energy of MO: 0 occ -1.281941e+00 -3.488367e+01 > Energy of MO: 1 occ -8.787697e-01 -2.391273e+01 > Energy of MO: 2 occ -5.542223e-01 -1.508128e+01 > Energy of MO: 3 occ -5.529459e-01 -1.504655e+01 > Energy of MO: 4 occ -5.048298e-01 -1.373723e+01 > Energy of MO: 5 occ -4.397375e-01 -1.196596e+01 > Energy of MO: 6 occ -4.383260e-01 -1.192755e+01 > Energy of MO: 7 unocc 1.335521e-01 3.634167e+00 > Energy of MO: 8 unocc 1.590263e-01 4.327361e+00 > Energy of MO: 9 unocc 1.644676e-01 4.475426e+00 > Energy of MO: 10 unocc 1.662135e-01 4.522936e+00 > Energy of MO: 11 unocc 1.843166e-01 5.015550e+00 > Energy of MO: 12 unocc 1.926123e-01 5.241289e+00 > Energy of MO: 13 unocc 1.942996e-01 5.287204e+00 < Electronic energy(SCF): -1.230081e+01 -3.347247e+02 > Electronic energy(SCF): -1.230171e+01 -3.347493e+02 < Core repulsion energy: 2.160711e+01 5.879641e+02 > Core repulsion energy: 2.169820e+01 5.904427e+02 < Total Dipole moment(SCF): -1.963434e-03 3.194090e-02 1.688313e-03 3.204570e-02 -4.990552e-03 8.118570e-02 4.291264e-03 8.145206e-02 > Total Dipole moment(SCF): -4.491214e-02 3.283535e-02 -9.854511e-03 5.650108e-02 -1.141553e-01 8.345915e-02 -2.504767e-02 1.436114e-01 < Electronic Dipole moment(SCF): 1.229755e-02 8.396569e-02 -5.669517e-03 8.505063e-02 3.125726e-02 2.134195e-01 -1.441048e-02 2.161772e-01 > Electronic Dipole moment(SCF): -3.767117e-02 6.388403e-02 -5.815303e-03 7.439156e-02 -9.575058e-02 1.623770e-01 -1.478103e-02 1.890845e-01 < Core Dipole moment: -1.426098e-02 -5.202479e-02 7.357830e-03 5.444347e-02 -3.624781e-02 -1.322338e-01 1.870174e-02 1.383815e-01 > Core Dipole moment: -7.240970e-03 -3.104868e-02 -4.039207e-03 3.213670e-02 -1.840471e-02 -7.891789e-02 -1.026664e-02 8.168335e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.550981e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.537709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.652569e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.299889e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.463587e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.610146e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.416023e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.444676e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.524503e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.521671e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.511237e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.354204e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.401305e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.479167e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.394077e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.321746e-02 < Energy difference: -1.233951e-03 [a.u.] < Max gradient: 3.014178e-02 [a.u.] < Rms gradient: 9.405761e-03 [a.u.] > Energy difference: -4.135394e-03 [a.u.] > Max gradient: 2.574468e-02 [a.u.] > Rms gradient: 7.341637e-03 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 4 < Atom coordinates: 0 C 3.120675e-02 1.531394e-01 -4.650733e-02 1.651390e-02 8.103786e-02 -2.461062e-02 < Atom coordinates: 1 C 2.950688e+00 2.336923e-02 -1.424436e-01 1.561437e+00 1.236646e-02 -7.537790e-02 < Atom coordinates: 2 H -6.893580e-01 2.088633e+00 -1.454281e-02 -3.647925e-01 1.105257e+00 -7.695723e-03 < Atom coordinates: 3 H -8.000964e-01 -7.843154e-01 -1.692310e+00 -4.233928e-01 -4.150418e-01 -8.955320e-01 < Atom coordinates: 4 H -7.248609e-01 -8.132056e-01 1.646330e+00 -3.835799e-01 -4.303299e-01 8.712005e-01 < Atom coordinates: 5 H 3.741230e+00 9.806461e-01 -1.832419e+00 1.979773e+00 5.189355e-01 -9.696742e-01 < Atom coordinates: 6 H 3.805063e+00 9.140541e-01 1.516449e+00 2.013552e+00 4.836966e-01 8.024700e-01 < Atom coordinates: 7 H 3.601568e+00 -1.938659e+00 -1.906837e-01 1.905867e+00 -1.025894e+00 -1.009055e-01 > Atom coordinates: 0 C 4.621822e-02 1.503814e-01 -4.850403e-02 2.445763e-02 7.957838e-02 -2.566723e-02 > Atom coordinates: 1 C 2.931918e+00 2.526184e-02 -1.412554e-01 1.551504e+00 1.336799e-02 -7.474915e-02 > Atom coordinates: 2 H -6.775804e-01 2.087387e+00 -1.216491e-02 -3.585601e-01 1.104598e+00 -6.437393e-03 > Atom coordinates: 3 H -8.117970e-01 -7.722294e-01 -1.687545e+00 -4.295845e-01 -4.086462e-01 -8.930103e-01 > Atom coordinates: 4 H -7.157906e-01 -8.021354e-01 1.638412e+00 -3.787801e-01 -4.244718e-01 8.670103e-01 > Atom coordinates: 5 H 3.728436e+00 9.748796e-01 -1.816183e+00 1.973003e+00 5.158841e-01 -9.610824e-01 > Atom coordinates: 6 H 3.815297e+00 9.080024e-01 1.516987e+00 2.018968e+00 4.804941e-01 8.027550e-01 > Atom coordinates: 7 H 3.639790e+00 -1.938436e+00 -1.970454e-01 1.926094e+00 -1.025776e+00 -1.042719e-01 < Center of Mass: 1.490541e+00 8.549309e-02 -9.448631e-02 7.887601e-01 4.524099e-02 -5.000000e-02 > Center of Mass: 1.490541e+00 8.549321e-02 -9.448619e-02 7.887604e-01 4.524106e-02 -4.999994e-02 < Energy of MO: 0 occ -1.273586e+00 -3.465633e+01 < Energy of MO: 1 occ -8.736661e-01 -2.377385e+01 < Energy of MO: 2 occ -5.530798e-01 -1.505019e+01 < Energy of MO: 3 occ -5.509694e-01 -1.499276e+01 < Energy of MO: 4 occ -4.999600e-01 -1.360471e+01 < Energy of MO: 5 occ -4.398556e-01 -1.196918e+01 < Energy of MO: 6 occ -4.383486e-01 -1.192817e+01 < Energy of MO: 7 unocc 1.326417e-01 3.609394e+00 < Energy of MO: 8 unocc 1.565178e-01 4.259099e+00 < Energy of MO: 9 unocc 1.637584e-01 4.456128e+00 < Energy of MO: 10 unocc 1.660116e-01 4.517442e+00 < Energy of MO: 11 unocc 1.812988e-01 4.933431e+00 < Energy of MO: 12 unocc 1.911918e-01 5.202637e+00 < Energy of MO: 13 unocc 1.930834e-01 5.254110e+00 > Energy of MO: 0 occ -1.277835e+00 -3.477193e+01 > Energy of MO: 1 occ -8.733106e-01 -2.376418e+01 > Energy of MO: 2 occ -5.529526e-01 -1.504673e+01 > Energy of MO: 3 occ -5.519847e-01 -1.502039e+01 > Energy of MO: 4 occ -5.057373e-01 -1.376192e+01 > Energy of MO: 5 occ -4.369083e-01 -1.188898e+01 > Energy of MO: 6 occ -4.365201e-01 -1.187841e+01 > Energy of MO: 7 unocc 1.336039e-01 3.635576e+00 > Energy of MO: 8 unocc 1.574040e-01 4.283216e+00 > Energy of MO: 9 unocc 1.628813e-01 4.432261e+00 > Energy of MO: 10 unocc 1.637189e-01 4.455053e+00 > Energy of MO: 11 unocc 1.841614e-01 5.011326e+00 > Energy of MO: 12 unocc 1.919026e-01 5.221978e+00 > Energy of MO: 13 unocc 1.924599e-01 5.237142e+00 < Electronic energy(SCF): -1.230149e+01 -3.347434e+02 > Electronic energy(SCF): -1.230210e+01 -3.347598e+02 < Core repulsion energy: 2.158473e+01 5.873550e+02 > Core repulsion energy: 2.163585e+01 5.887460e+02 < Total Dipole moment(SCF): 1.416364e-02 2.908667e-02 -6.069441e-03 3.291628e-02 3.600038e-02 7.393097e-02 -1.542698e-02 8.366485e-02 > Total Dipole moment(SCF): 2.101405e-02 8.346759e-03 1.036213e-04 2.261127e-02 5.341241e-02 2.121535e-02 2.633791e-04 5.747213e-02 < Electronic Dipole moment(SCF): 2.060817e-02 7.281386e-02 -5.897608e-03 7.590347e-02 5.238075e-02 1.850744e-01 -1.499023e-02 1.929274e-01 > Electronic Dipole moment(SCF): -2.314526e-03 4.521957e-02 -6.128387e-03 4.569161e-02 -5.882940e-03 1.149367e-01 -1.557681e-02 1.161365e-01 < Core Dipole moment: -6.444535e-03 -4.372718e-02 -1.718329e-04 4.419987e-02 -1.638038e-02 -1.111434e-01 -4.367556e-04 1.123449e-01 > Core Dipole moment: 2.332858e-02 -3.687281e-02 6.232008e-03 4.407567e-02 5.929535e-02 -9.372135e-02 1.584019e-02 1.120292e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549707e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.543088e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.629973e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.346119e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.461435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.446320e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449765e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.516991e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.539812e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.540623e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.378737e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.414933e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.465993e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.397276e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.370470e-02 < Energy difference: -6.856975e-04 [a.u.] < Max gradient: 1.828737e-02 [a.u.] < Rms gradient: 6.141927e-03 [a.u.] > Energy difference: -3.861073e-04 [a.u.] > Max gradient: 1.399562e-01 [a.u.] > Rms gradient: 3.999716e-02 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 1 < Atom coordinates: 0 C 3.897772e-02 1.504352e-01 -4.525377e-02 2.062612e-02 7.960686e-02 -2.394726e-02 < Atom coordinates: 1 C 2.943046e+00 2.553089e-02 -1.443419e-01 1.557393e+00 1.351036e-02 -7.638243e-02 < Atom coordinates: 2 H -6.797819e-01 2.093015e+00 -1.397891e-02 -3.597251e-01 1.107576e+00 -7.397322e-03 < Atom coordinates: 3 H -7.998242e-01 -7.823494e-01 -1.692241e+00 -4.232487e-01 -4.140014e-01 -8.954956e-01 < Atom coordinates: 4 H -7.067977e-01 -7.952916e-01 1.619059e+00 -3.740212e-01 -4.208502e-01 8.567689e-01 < Atom coordinates: 5 H 3.715246e+00 9.606802e-01 -1.796085e+00 1.966024e+00 5.083701e-01 -9.504472e-01 < Atom coordinates: 6 H 3.802407e+00 9.152695e-01 1.515604e+00 2.012147e+00 4.843398e-01 8.020230e-01 < Atom coordinates: 7 H 3.600758e+00 -1.937703e+00 -1.918482e-01 1.905439e+00 -1.025389e+00 -1.015217e-01 > Atom coordinates: 0 C 4.666758e-02 1.502115e-01 -4.838244e-02 2.469542e-02 7.948848e-02 -2.560288e-02 > Atom coordinates: 1 C 2.931707e+00 2.517682e-02 -1.413025e-01 1.551393e+00 1.332300e-02 -7.477406e-02 > Atom coordinates: 2 H -6.763558e-01 2.087857e+00 -1.212997e-02 -3.579121e-01 1.104846e+00 -6.418906e-03 > Atom coordinates: 3 H -8.114303e-01 -7.724602e-01 -1.610829e+00 -4.293904e-01 -4.087683e-01 -8.524141e-01 > Atom coordinates: 4 H -7.143434e-01 -8.011782e-01 1.559641e+00 -3.780143e-01 -4.239652e-01 8.253267e-01 > Atom coordinates: 5 H 3.726239e+00 9.740613e-01 -1.814270e+00 1.971841e+00 5.154511e-01 -9.600702e-01 > Atom coordinates: 6 H 3.813843e+00 9.078785e-01 1.516163e+00 2.018199e+00 4.804286e-01 8.023187e-01 > Atom coordinates: 7 H 3.637551e+00 -1.935651e+00 -1.970017e-01 1.924909e+00 -1.024302e+00 -1.042488e-01 < Center of Mass: 1.490541e+00 8.549316e-02 -9.448622e-02 7.887601e-01 4.524103e-02 -4.999995e-02 > Center of Mass: 1.490541e+00 8.549325e-02 -9.448621e-02 7.887603e-01 4.524108e-02 -4.999995e-02 < Energy of MO: 0 occ -1.280149e+00 -3.483491e+01 < Energy of MO: 1 occ -8.755141e-01 -2.382414e+01 < Energy of MO: 2 occ -5.542914e-01 -1.508316e+01 < Energy of MO: 3 occ -5.536521e-01 -1.506576e+01 < Energy of MO: 4 occ -5.022682e-01 -1.366752e+01 < Energy of MO: 5 occ -4.398244e-01 -1.196833e+01 < Energy of MO: 6 occ -4.387076e-01 -1.193794e+01 < Energy of MO: 7 unocc 1.338093e-01 3.641166e+00 < Energy of MO: 8 unocc 1.577834e-01 4.293540e+00 < Energy of MO: 9 unocc 1.648895e-01 4.486907e+00 < Energy of MO: 10 unocc 1.660778e-01 4.519242e+00 < Energy of MO: 11 unocc 1.826307e-01 4.969674e+00 < Energy of MO: 12 unocc 1.924965e-01 5.238138e+00 < Energy of MO: 13 unocc 1.938333e-01 5.274516e+00 > Energy of MO: 0 occ -1.285028e+00 -3.496766e+01 > Energy of MO: 1 occ -8.795163e-01 -2.393305e+01 > Energy of MO: 2 occ -5.548964e-01 -1.509962e+01 > Energy of MO: 3 occ -5.531463e-01 -1.505200e+01 > Energy of MO: 4 occ -5.073442e-01 -1.380565e+01 > Energy of MO: 5 occ -4.388181e-01 -1.194094e+01 > Energy of MO: 6 occ -4.376325e-01 -1.190868e+01 > Energy of MO: 7 unocc 1.338346e-01 3.641855e+00 > Energy of MO: 8 unocc 1.592357e-01 4.333060e+00 > Energy of MO: 9 unocc 1.644860e-01 4.475927e+00 > Energy of MO: 10 unocc 1.654434e-01 4.501981e+00 > Energy of MO: 11 unocc 1.855792e-01 5.049907e+00 > Energy of MO: 12 unocc 1.937058e-01 5.271046e+00 > Energy of MO: 13 unocc 1.942244e-01 5.285158e+00 < Electronic energy(SCF): -1.230196e+01 -3.347561e+02 > Electronic energy(SCF): -1.230068e+01 -3.347211e+02 < Core repulsion energy: 2.167263e+01 5.897471e+02 > Core repulsion energy: 2.173656e+01 5.914866e+02 < Total Dipole moment(SCF): -2.245420e-03 2.404962e-02 1.050792e-03 2.417706e-02 -5.707288e-03 6.112804e-02 2.670847e-03 6.145196e-02 > Total Dipole moment(SCF): 1.649515e-01 6.336415e-02 -6.200003e-03 1.768119e-01 4.192651e-01 1.610556e-01 -1.575884e-02 4.494112e-01 < Electronic Dipole moment(SCF): 5.220271e-03 6.347964e-02 -3.883941e-03 6.381223e-02 1.326861e-02 1.613492e-01 -9.871995e-03 1.621945e-01 > Electronic Dipole moment(SCF): 1.435169e-01 9.821795e-02 -1.184189e-02 1.743104e-01 3.647837e-01 2.496452e-01 -3.009908e-02 4.430528e-01 < Core Dipole moment: -7.465690e-03 -3.943002e-02 4.934733e-03 4.043284e-02 -1.897590e-02 -1.002211e-01 1.254284e-02 1.027701e-01 > Core Dipole moment: 2.143462e-02 -3.485380e-02 5.641883e-03 4.130449e-02 5.448138e-02 -8.858954e-02 1.434024e-02 1.049856e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.547194e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541124e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.595850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.367387e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.466693e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.569645e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.449025e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.434573e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.506526e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.520587e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.714618e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.128250e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.165748e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.488585e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.425183e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.348743e-02 < Energy difference: -4.677000e-04 [a.u.] < Max gradient: 1.798204e-02 [a.u.] < Rms gradient: 5.663110e-03 [a.u.] > Energy difference: 1.421884e-03 [a.u.] > Max gradient: 2.293176e-02 [a.u.] > Rms gradient: 8.790329e-03 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 3 < Atom coordinates: 0 C 4.607946e-02 1.507665e-01 -4.777518e-02 2.438420e-02 7.978222e-02 -2.528153e-02 < Atom coordinates: 1 C 2.935405e+00 2.442835e-02 -1.412201e-01 1.553349e+00 1.292692e-02 -7.473045e-02 < Atom coordinates: 2 H -6.684001e-01 2.090333e+00 -1.463249e-02 -3.537021e-01 1.106156e+00 -7.743179e-03 < Atom coordinates: 3 H -7.980490e-01 -7.794969e-01 -1.692077e+00 -4.223093e-01 -4.124920e-01 -8.954086e-01 < Atom coordinates: 4 H -7.099655e-01 -8.055217e-01 1.640517e+00 -3.756976e-01 -4.262637e-01 8.681243e-01 < Atom coordinates: 5 H 3.718578e+00 9.772056e-01 -1.823762e+00 1.967787e+00 5.171149e-01 -9.650933e-01 < Atom coordinates: 6 H 3.798024e+00 9.149873e-01 1.514739e+00 2.009828e+00 4.841904e-01 8.015653e-01 < Atom coordinates: 7 H 3.598252e+00 -1.934694e+00 -1.914322e-01 1.904113e+00 -1.023796e+00 -1.013016e-01 > Atom coordinates: 0 C 5.208121e-02 1.533041e-01 -4.796116e-02 2.756019e-02 8.112502e-02 -2.537995e-02 > Atom coordinates: 1 C 2.930628e+00 2.482579e-02 -1.414837e-01 1.550822e+00 1.313724e-02 -7.486992e-02 > Atom coordinates: 2 H -6.700962e-01 2.092425e+00 -1.183237e-02 -3.545996e-01 1.107264e+00 -6.261423e-03 > Atom coordinates: 3 H -8.309907e-01 -7.973209e-01 -1.673292e+00 -4.397413e-01 -4.219240e-01 -8.854678e-01 > Atom coordinates: 4 H -7.257630e-01 -8.215874e-01 1.614342e+00 -3.840572e-01 -4.347653e-01 8.542729e-01 > Atom coordinates: 5 H 3.716160e+00 9.711169e-01 -1.806646e+00 1.966507e+00 5.138929e-01 -9.560361e-01 > Atom coordinates: 6 H 3.806979e+00 9.077752e-01 1.512981e+00 2.014566e+00 4.803739e-01 8.006349e-01 > Atom coordinates: 7 H 3.627547e+00 -1.924582e+00 -1.968411e-01 1.919615e+00 -1.018445e+00 -1.041638e-01 < Center of Mass: 1.490541e+00 8.549327e-02 -9.448630e-02 7.887601e-01 4.524109e-02 -5.000000e-02 > Center of Mass: 1.490540e+00 8.549285e-02 -9.448624e-02 7.887600e-01 4.524087e-02 -4.999996e-02 < Energy of MO: 0 occ -1.279628e+00 -3.482073e+01 < Energy of MO: 1 occ -8.721999e-01 -2.373396e+01 < Energy of MO: 2 occ -5.545010e-01 -1.508886e+01 < Energy of MO: 3 occ -5.533206e-01 -1.505674e+01 < Energy of MO: 4 occ -5.036192e-01 -1.370428e+01 < Energy of MO: 5 occ -4.381198e-01 -1.192194e+01 < Energy of MO: 6 occ -4.372888e-01 -1.189933e+01 < Energy of MO: 7 unocc 1.342503e-01 3.653166e+00 < Energy of MO: 8 unocc 1.570232e-01 4.272854e+00 < Energy of MO: 9 unocc 1.636302e-01 4.452639e+00 < Energy of MO: 10 unocc 1.649464e-01 4.488455e+00 < Energy of MO: 11 unocc 1.829562e-01 4.978531e+00 < Energy of MO: 12 unocc 1.920658e-01 5.226418e+00 < Energy of MO: 13 unocc 1.931683e-01 5.256418e+00 > Energy of MO: 0 occ -1.280387e+00 -3.484139e+01 > Energy of MO: 1 occ -8.741740e-01 -2.378768e+01 > Energy of MO: 2 occ -5.544935e-01 -1.508866e+01 > Energy of MO: 3 occ -5.517749e-01 -1.501468e+01 > Energy of MO: 4 occ -5.069260e-01 -1.379427e+01 > Energy of MO: 5 occ -4.378382e-01 -1.191428e+01 > Energy of MO: 6 occ -4.354189e-01 -1.184845e+01 > Energy of MO: 7 unocc 1.340083e-01 3.646582e+00 > Energy of MO: 8 unocc 1.579799e-01 4.298887e+00 > Energy of MO: 9 unocc 1.627500e-01 4.428688e+00 > Energy of MO: 10 unocc 1.640546e-01 4.464188e+00 > Energy of MO: 11 unocc 1.848715e-01 5.030651e+00 > Energy of MO: 12 unocc 1.918474e-01 5.220474e+00 > Energy of MO: 13 unocc 1.932443e-01 5.258488e+00 < Electronic energy(SCF): -1.230223e+01 -3.347633e+02 > Electronic energy(SCF): -1.230220e+01 -3.347624e+02 < Core repulsion energy: 2.166017e+01 5.894080e+02 > Core repulsion energy: 2.166994e+01 5.896737e+02 < Total Dipole moment(SCF): 8.182930e-03 2.166412e-02 -3.856735e-03 2.347699e-02 2.079894e-02 5.506472e-02 -9.802844e-03 5.967256e-02 > Total Dipole moment(SCF): -1.153846e-02 2.766934e-02 -3.248101e-03 3.015425e-02 -2.932786e-02 7.032846e-02 -8.255850e-03 7.664447e-02 < Electronic Dipole moment(SCF): 1.137571e-02 5.498626e-02 -4.036185e-03 5.629553e-02 2.891418e-02 1.397612e-01 -1.025896e-02 1.430890e-01 > Electronic Dipole moment(SCF): 1.356987e-03 8.423754e-02 -6.988085e-03 8.453779e-02 3.449117e-03 2.141105e-01 -1.776194e-02 2.148737e-01 < Core Dipole moment: -3.192780e-03 -3.332214e-02 1.794507e-04 3.347523e-02 -8.115238e-03 -8.469644e-02 4.561182e-04 8.508556e-02 > Core Dipole moment: -1.289545e-02 -5.656820e-02 3.739985e-03 5.813984e-02 -3.277697e-02 -1.437820e-01 9.506095e-03 1.477768e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.548920e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546206e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.589109e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.403204e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.470705e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.563774e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.474338e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.450127e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.531667e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.520478e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.712627e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.254371e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.281533e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.477514e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.418802e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.376606e-02 < Energy difference: -2.665295e-04 [a.u.] < Max gradient: 1.054291e-02 [a.u.] < Rms gradient: 3.594459e-03 [a.u.] > Energy difference: -1.519992e-03 [a.u.] > Max gradient: 7.226613e-03 [a.u.] > Rms gradient: 2.564621e-03 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 8 < Atom coordinates: 0 C 5.055953e-02 1.491049e-01 -4.700338e-02 2.675495e-02 7.890290e-02 -2.487312e-02 < Atom coordinates: 1 C 2.931041e+00 2.564322e-02 -1.423927e-01 1.551040e+00 1.356981e-02 -7.535098e-02 < Atom coordinates: 2 H -6.606863e-01 2.093554e+00 -1.429494e-02 -3.496201e-01 1.107861e+00 -7.564554e-03 < Atom coordinates: 3 H -7.967621e-01 -7.783547e-01 -1.692195e+00 -4.216283e-01 -4.118876e-01 -8.954711e-01 < Atom coordinates: 4 H -6.982733e-01 -7.948832e-01 1.624235e+00 -3.695103e-01 -4.206341e-01 8.595080e-01 < Atom coordinates: 5 H 3.701252e+00 9.656506e-01 -1.801894e+00 1.958618e+00 5.110003e-01 -9.535212e-01 < Atom coordinates: 6 H 3.794619e+00 9.163494e-01 1.514422e+00 2.008026e+00 4.849112e-01 8.013974e-01 < Atom coordinates: 7 H 3.596905e+00 -1.934178e+00 -1.921423e-01 1.903400e+00 -1.023523e+00 -1.016773e-01 > Atom coordinates: 0 C 5.522852e-02 1.489317e-01 -4.866057e-02 2.922567e-02 7.881127e-02 -2.575006e-02 > Atom coordinates: 1 C 2.925510e+00 2.504163e-02 -1.409518e-01 1.548113e+00 1.325146e-02 -7.458848e-02 > Atom coordinates: 2 H -6.525559e-01 2.091642e+00 -1.191686e-02 -3.453177e-01 1.106849e+00 -6.306129e-03 > Atom coordinates: 3 H -8.048415e-01 -7.753536e-01 -1.669358e+00 -4.259038e-01 -4.102995e-01 -8.833862e-01 > Atom coordinates: 4 H -7.007396e-01 -8.012511e-01 1.612322e+00 -3.708154e-01 -4.240038e-01 8.532039e-01 > Atom coordinates: 5 H 3.699602e+00 9.760205e-01 -1.808321e+00 1.957745e+00 5.164878e-01 -9.569222e-01 > Atom coordinates: 6 H 3.794347e+00 9.130661e-01 1.515006e+00 2.007882e+00 4.831738e-01 8.017068e-01 > Atom coordinates: 7 H 3.611516e+00 -1.926750e+00 -1.970238e-01 1.911132e+00 -1.019592e+00 -1.042605e-01 < Center of Mass: 1.490541e+00 8.549334e-02 -9.448625e-02 7.887601e-01 4.524113e-02 -4.999997e-02 > Center of Mass: 1.490541e+00 8.549345e-02 -9.448622e-02 7.887602e-01 4.524119e-02 -4.999995e-02 < Energy of MO: 0 occ -1.283750e+00 -3.493290e+01 < Energy of MO: 1 occ -8.732124e-01 -2.376151e+01 < Energy of MO: 2 occ -5.554396e-01 -1.511440e+01 < Energy of MO: 3 occ -5.549961e-01 -1.510233e+01 < Energy of MO: 4 occ -5.048040e-01 -1.373653e+01 < Energy of MO: 5 occ -4.382326e-01 -1.192501e+01 < Energy of MO: 6 occ -4.375347e-01 -1.190602e+01 < Energy of MO: 7 unocc 1.349728e-01 3.672825e+00 < Energy of MO: 8 unocc 1.577420e-01 4.292413e+00 < Energy of MO: 9 unocc 1.643531e-01 4.472311e+00 < Energy of MO: 10 unocc 1.651285e-01 4.493412e+00 < Energy of MO: 11 unocc 1.836258e-01 4.996753e+00 < Energy of MO: 12 unocc 1.928622e-01 5.248089e+00 < Energy of MO: 13 unocc 1.936892e-01 5.270592e+00 > Energy of MO: 0 occ -1.285558e+00 -3.498208e+01 > Energy of MO: 1 occ -8.738004e-01 -2.377751e+01 > Energy of MO: 2 occ -5.557764e-01 -1.512357e+01 > Energy of MO: 3 occ -5.550149e-01 -1.510285e+01 > Energy of MO: 4 occ -5.068032e-01 -1.379093e+01 > Energy of MO: 5 occ -4.375996e-01 -1.190779e+01 > Energy of MO: 6 occ -4.369163e-01 -1.188919e+01 > Energy of MO: 7 unocc 1.351984e-01 3.678966e+00 > Energy of MO: 8 unocc 1.582369e-01 4.305881e+00 > Energy of MO: 9 unocc 1.643361e-01 4.471849e+00 > Energy of MO: 10 unocc 1.644273e-01 4.474330e+00 > Energy of MO: 11 unocc 1.847071e-01 5.026176e+00 > Energy of MO: 12 unocc 1.933303e-01 5.260828e+00 > Energy of MO: 13 unocc 1.934764e-01 5.264803e+00 < Electronic energy(SCF): -1.230240e+01 -3.347680e+02 > Electronic energy(SCF): -1.230243e+01 -3.347687e+02 < Core repulsion energy: 2.171529e+01 5.909078e+02 > Core repulsion energy: 2.173821e+01 5.915315e+02 < Total Dipole moment(SCF): -1.853305e-03 1.810890e-02 5.828608e-04 1.821281e-02 -4.710633e-03 4.602823e-02 1.481485e-03 4.629237e-02 > Total Dipole moment(SCF): 3.433352e-02 2.580883e-02 -1.479260e-03 4.297760e-02 8.726711e-02 6.559951e-02 -3.759903e-03 1.092382e-01 < Electronic Dipole moment(SCF): 2.259071e-03 4.789223e-02 -2.771259e-03 4.802551e-02 5.741988e-03 1.217299e-01 -7.043839e-03 1.220687e-01 > Electronic Dipole moment(SCF): 3.161958e-02 4.945589e-02 -6.546369e-03 5.906385e-02 8.036898e-02 1.257044e-01 -1.663921e-02 1.501254e-01 < Core Dipole moment: -4.112376e-03 -2.978334e-02 3.354120e-03 3.025242e-02 -1.045262e-02 -7.570171e-02 8.525324e-03 7.689400e-02 > Core Dipole moment: 2.713934e-03 -2.364706e-02 5.067109e-03 2.433567e-02 6.898135e-03 -6.010485e-02 1.287931e-02 6.185511e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549311e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.546456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.572805e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.421365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.479872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.553920e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.480215e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.449491e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.539162e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.540404e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.612007e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.373942e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.385892e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.510587e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.473419e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.439815e-02 < Energy difference: -1.719161e-04 [a.u.] < Max gradient: 1.038759e-02 [a.u.] < Rms gradient: 3.322246e-03 [a.u.] > Energy difference: -2.304591e-04 [a.u.] > Max gradient: 8.541491e-03 [a.u.] > Rms gradient: 2.597678e-03 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 4 < Atom coordinates: 0 C 5.466606e-02 1.492846e-01 -4.850142e-02 2.892803e-02 7.899799e-02 -2.566585e-02 < Atom coordinates: 1 C 2.926627e+00 2.489476e-02 -1.405137e-01 1.548704e+00 1.317374e-02 -7.435665e-02 < Atom coordinates: 2 H -6.524302e-01 2.092513e+00 -1.469244e-02 -3.452512e-01 1.107310e+00 -7.774902e-03 < Atom coordinates: 3 H -7.951250e-01 -7.767989e-01 -1.692547e+00 -4.207620e-01 -4.110643e-01 -8.956573e-01 < Atom coordinates: 4 H -6.997742e-01 -8.011771e-01 1.637503e+00 -3.703045e-01 -4.239647e-01 8.665294e-01 < Atom coordinates: 5 H 3.702169e+00 9.763373e-01 -1.819204e+00 1.959104e+00 5.166554e-01 -9.626813e-01 < Atom coordinates: 6 H 3.790844e+00 9.168464e-01 1.514405e+00 2.006028e+00 4.851742e-01 8.013887e-01 < Atom coordinates: 7 H 3.595037e+00 -1.932802e+00 -1.918760e-01 1.902412e+00 -1.022795e+00 -1.015364e-01 > Atom coordinates: 0 C 5.805153e-02 1.494295e-01 -4.856710e-02 3.071955e-02 7.907471e-02 -2.570060e-02 > Atom coordinates: 1 C 2.923806e+00 2.518686e-02 -1.407462e-01 1.547211e+00 1.332831e-02 -7.447967e-02 > Atom coordinates: 2 H -6.476171e-01 2.094908e+00 -1.184959e-02 -3.427042e-01 1.108578e+00 -6.270532e-03 > Atom coordinates: 3 H -8.089881e-01 -7.822710e-01 -1.689991e+00 -4.280980e-01 -4.139600e-01 -8.943050e-01 > Atom coordinates: 4 H -7.020672e-01 -8.065888e-01 1.629846e+00 -3.715180e-01 -4.268284e-01 8.624771e-01 > Atom coordinates: 5 H 3.694589e+00 9.773238e-01 -1.808779e+00 1.955092e+00 5.171775e-01 -9.571646e-01 > Atom coordinates: 6 H 3.790280e+00 9.142131e-01 1.514995e+00 2.005730e+00 4.837807e-01 8.017010e-01 > Atom coordinates: 7 H 3.607795e+00 -1.927877e+00 -1.970781e-01 1.909163e+00 -1.020189e+00 -1.042892e-01 < Center of Mass: 1.490541e+00 8.549342e-02 -9.448630e-02 7.887601e-01 4.524117e-02 -5.000000e-02 > Center of Mass: 1.490541e+00 8.549336e-02 -9.448626e-02 7.887601e-01 4.524114e-02 -4.999997e-02 < Energy of MO: 0 occ -1.283407e+00 -3.492356e+01 < Energy of MO: 1 occ -8.710590e-01 -2.370291e+01 < Energy of MO: 2 occ -5.555709e-01 -1.511797e+01 < Energy of MO: 3 occ -5.548992e-01 -1.509970e+01 < Energy of MO: 4 occ -5.054551e-01 -1.375424e+01 < Energy of MO: 5 occ -4.371998e-01 -1.189691e+01 < Energy of MO: 6 occ -4.367326e-01 -1.188419e+01 < Energy of MO: 7 unocc 1.352262e-01 3.679721e+00 < Energy of MO: 8 unocc 1.572184e-01 4.278165e+00 < Energy of MO: 9 unocc 1.636442e-01 4.453021e+00 < Energy of MO: 10 unocc 1.644194e-01 4.474116e+00 < Energy of MO: 11 unocc 1.837543e-01 5.000249e+00 < Energy of MO: 12 unocc 1.926221e-01 5.241557e+00 < Energy of MO: 13 unocc 1.932690e-01 5.259161e+00 > Energy of MO: 0 occ -1.284201e+00 -3.494517e+01 > Energy of MO: 1 occ -8.713567e-01 -2.371101e+01 > Energy of MO: 2 occ -5.556866e-01 -1.512112e+01 > Energy of MO: 3 occ -5.547540e-01 -1.509574e+01 > Energy of MO: 4 occ -5.067287e-01 -1.378890e+01 > Energy of MO: 5 occ -4.369481e-01 -1.189006e+01 > Energy of MO: 6 occ -4.360634e-01 -1.186599e+01 > Energy of MO: 7 unocc 1.353146e-01 3.682126e+00 > Energy of MO: 8 unocc 1.575041e-01 4.285939e+00 > Energy of MO: 9 unocc 1.634429e-01 4.447542e+00 > Energy of MO: 10 unocc 1.639722e-01 4.461947e+00 > Energy of MO: 11 unocc 1.844454e-01 5.019056e+00 > Energy of MO: 12 unocc 1.926714e-01 5.242897e+00 > Energy of MO: 13 unocc 1.932563e-01 5.258815e+00 < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 > Electronic energy(SCF): -1.230254e+01 -3.347718e+02 < Core repulsion energy: 2.170721e+01 5.906879e+02 > Core repulsion energy: 2.171702e+01 5.909548e+02 < Total Dipole moment(SCF): 4.987507e-03 1.619276e-02 -2.514855e-03 1.712907e-02 1.267698e-02 4.115789e-02 -6.392125e-03 4.353777e-02 > Total Dipole moment(SCF): -1.225792e-02 1.241366e-02 -2.417805e-03 1.761253e-02 -3.115654e-02 3.155237e-02 -6.145448e-03 4.476660e-02 < Electronic Dipole moment(SCF): 6.664081e-03 4.147112e-02 -2.851568e-03 4.209983e-02 1.693841e-02 1.054091e-01 -7.247964e-03 1.070071e-01 > Electronic Dipole moment(SCF): -6.109921e-03 4.115392e-02 -5.115937e-03 4.191836e-02 -1.552987e-02 1.046028e-01 -1.300342e-02 1.065459e-01 < Core Dipole moment: -1.676574e-03 -2.527837e-02 3.367129e-04 2.533614e-02 -4.261426e-03 -6.425121e-02 8.558390e-04 6.439806e-02 > Core Dipole moment: -6.148004e-03 -2.874026e-02 2.698132e-03 2.951407e-02 -1.562667e-02 -7.305047e-02 6.857968e-03 7.501731e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.551645e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.550574e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.571736e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447231e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.485954e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552744e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.498783e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.465752e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.547455e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.543349e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.604991e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.420129e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.427823e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.514378e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.481780e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.458941e-02 < Energy difference: -9.987581e-05 [a.u.] < Max gradient: 5.899652e-03 [a.u.] < Rms gradient: 2.068007e-03 [a.u.] > Energy difference: -1.117166e-04 [a.u.] > Max gradient: 4.390192e-03 [a.u.] > Rms gradient: 1.490557e-03 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 6 < Atom coordinates: 0 C 5.717303e-02 1.482584e-01 -4.802377e-02 3.025467e-02 7.845494e-02 -2.541309e-02 < Atom coordinates: 1 C 2.924210e+00 2.556493e-02 -1.412396e-01 1.547425e+00 1.352838e-02 -7.474080e-02 < Atom coordinates: 2 H -6.466588e-01 2.094752e+00 -1.449352e-02 -3.421971e-01 1.108495e+00 -7.669640e-03 < Atom coordinates: 3 H -7.938909e-01 -7.760424e-01 -1.692712e+00 -4.201090e-01 -4.106639e-01 -8.957447e-01 < Atom coordinates: 4 H -6.924609e-01 -7.947830e-01 1.627775e+00 -3.664345e-01 -4.205811e-01 8.613814e-01 < Atom coordinates: 5 H 3.690828e+00 9.696218e-01 -1.805994e+00 1.953102e+00 5.131018e-01 -9.556908e-01 < Atom coordinates: 6 H 3.787837e+00 9.180228e-01 1.514267e+00 2.004437e+00 4.857967e-01 8.013155e-01 < Atom coordinates: 7 H 3.593995e+00 -1.932408e+00 -1.922936e-01 1.901860e+00 -1.022586e+00 -1.017574e-01 > Atom coordinates: 0 C 5.935003e-02 1.477033e-01 -4.887609e-02 3.140668e-02 7.816119e-02 -2.586411e-02 > Atom coordinates: 1 C 2.921526e+00 2.524385e-02 -1.405401e-01 1.546005e+00 1.335847e-02 -7.437063e-02 > Atom coordinates: 2 H -6.399767e-01 2.094009e+00 -1.200136e-02 -3.386611e-01 1.108102e+00 -6.350848e-03 > Atom coordinates: 3 H -7.981494e-01 -7.729920e-01 -1.682090e+00 -4.223624e-01 -4.090498e-01 -8.901238e-01 > Atom coordinates: 4 H -6.926164e-01 -7.984207e-01 1.623272e+00 -3.665168e-01 -4.225061e-01 8.589985e-01 > Atom coordinates: 5 H 3.688152e+00 9.790084e-01 -1.809563e+00 1.951686e+00 5.180689e-01 -9.575794e-01 > Atom coordinates: 6 H 3.785566e+00 9.161427e-01 1.515887e+00 2.003235e+00 4.848018e-01 8.021731e-01 > Atom coordinates: 7 H 3.602717e+00 -1.928140e+00 -1.971350e-01 1.906476e+00 -1.020328e+00 -1.043193e-01 < Center of Mass: 1.490541e+00 8.549347e-02 -9.448627e-02 7.887601e-01 4.524120e-02 -4.999998e-02 > Center of Mass: 1.490541e+00 8.549360e-02 -9.448624e-02 7.887602e-01 4.524126e-02 -4.999997e-02 < Energy of MO: 0 occ -1.285960e+00 -3.499302e+01 < Energy of MO: 1 occ -8.716421e-01 -2.371878e+01 < Energy of MO: 2 occ -5.562324e-01 -1.513598e+01 < Energy of MO: 3 occ -5.559369e-01 -1.512794e+01 < Energy of MO: 4 occ -5.060451e-01 -1.377030e+01 < Energy of MO: 5 occ -4.373488e-01 -1.190096e+01 < Energy of MO: 6 occ -4.369152e-01 -1.188916e+01 < Energy of MO: 7 unocc 1.356700e-01 3.691799e+00 < Energy of MO: 8 unocc 1.576339e-01 4.289471e+00 < Energy of MO: 9 unocc 1.641163e-01 4.465868e+00 < Energy of MO: 10 unocc 1.646065e-01 4.479206e+00 < Energy of MO: 11 unocc 1.840839e-01 5.009218e+00 < Energy of MO: 12 unocc 1.931099e-01 5.254830e+00 < Energy of MO: 13 unocc 1.936177e-01 5.268648e+00 > Energy of MO: 0 occ -1.286821e+00 -3.501647e+01 > Energy of MO: 1 occ -8.717154e-01 -2.372077e+01 > Energy of MO: 2 occ -5.563799e-01 -1.513999e+01 > Energy of MO: 3 occ -5.560878e-01 -1.513204e+01 > Energy of MO: 4 occ -5.068758e-01 -1.379290e+01 > Energy of MO: 5 occ -4.369888e-01 -1.189117e+01 > Energy of MO: 6 occ -4.366960e-01 -1.188320e+01 > Energy of MO: 7 unocc 1.358107e-01 3.695627e+00 > Energy of MO: 8 unocc 1.578103e-01 4.294271e+00 > Energy of MO: 9 unocc 1.641644e-01 4.467176e+00 > Energy of MO: 10 unocc 1.642323e-01 4.469024e+00 > Energy of MO: 11 unocc 1.845217e-01 5.021130e+00 > Energy of MO: 12 unocc 1.933993e-01 5.262705e+00 > Energy of MO: 13 unocc 1.934376e-01 5.263746e+00 < Electronic energy(SCF): -1.230256e+01 -3.347725e+02 > Electronic energy(SCF): -1.230258e+01 -3.347730e+02 < Core repulsion energy: 2.174135e+01 5.916171e+02 > Core repulsion energy: 2.175210e+01 5.919096e+02 < Total Dipole moment(SCF): -1.309027e-03 1.364543e-02 2.690748e-04 1.371072e-02 -3.327216e-03 3.468324e-02 6.839201e-04 3.484918e-02 > Total Dipole moment(SCF): 1.792627e-02 1.524465e-02 -1.384520e-03 2.357260e-02 4.556404e-02 3.874804e-02 -3.519099e-03 5.991558e-02 < Electronic Dipole moment(SCF): 1.079679e-03 3.610389e-02 -2.034194e-03 3.617727e-02 2.744270e-03 9.176695e-02 -5.170406e-03 9.195345e-02 > Electronic Dipole moment(SCF): 1.629943e-02 3.076339e-02 -4.898012e-03 3.515748e-02 4.142902e-02 7.819276e-02 -1.244951e-02 8.936142e-02 < Core Dipole moment: -2.388706e-03 -2.245846e-02 2.303269e-03 2.270227e-02 -6.071485e-03 -5.708371e-02 5.854326e-03 5.770344e-02 > Core Dipole moment: 1.626839e-03 -1.551874e-02 3.513492e-03 1.599446e-02 4.135013e-03 -3.944472e-02 8.930409e-03 4.065386e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.552825e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.551447e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563571e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.461014e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.494908e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549100e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.504115e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.470017e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549096e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.550070e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.577351e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.451271e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.454880e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.526725e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.502659e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.478779e-02 < Energy difference: -6.296152e-05 [a.u.] < Max gradient: 5.942938e-03 [a.u.] < Rms gradient: 1.936244e-03 [a.u.] > Energy difference: -4.710244e-05 [a.u.] > Max gradient: 5.043900e-03 [a.u.] > Rms gradient: 1.478462e-03 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 4 < Atom coordinates: 0 C 5.951739e-02 1.483439e-01 -4.891136e-02 3.149525e-02 7.850023e-02 -2.588278e-02 < Atom coordinates: 1 C 2.921685e+00 2.505931e-02 -1.401106e-01 1.546089e+00 1.326082e-02 -7.414331e-02 < Atom coordinates: 2 H -6.408922e-01 2.094491e+00 -1.472582e-02 -3.391455e-01 1.108357e+00 -7.792566e-03 < Atom coordinates: 3 H -7.927383e-01 -7.751289e-01 -1.693187e+00 -4.194990e-01 -4.101805e-01 -8.959962e-01 < Atom coordinates: 4 H -6.932837e-01 -7.985966e-01 1.635942e+00 -3.668699e-01 -4.225991e-01 8.657030e-01 < Atom coordinates: 5 H 3.690808e+00 9.764777e-01 -1.816771e+00 1.953092e+00 5.167297e-01 -9.613939e-01 < Atom coordinates: 6 H 3.784999e+00 9.187404e-01 1.514539e+00 2.002935e+00 4.861765e-01 8.014594e-01 < Atom coordinates: 7 H 3.592913e+00 -1.931814e+00 -1.921261e-01 1.901288e+00 -1.022272e+00 -1.016687e-01 > Atom coordinates: 0 C 6.101707e-02 1.479186e-01 -4.884013e-02 3.228884e-02 7.827518e-02 -2.584509e-02 > Atom coordinates: 1 C 2.920444e+00 2.531650e-02 -1.404181e-01 1.545433e+00 1.339691e-02 -7.430605e-02 > Atom coordinates: 2 H -6.367256e-01 2.096018e+00 -1.199126e-02 -3.369407e-01 1.109165e+00 -6.345499e-03 > Atom coordinates: 3 H -8.001210e-01 -7.765435e-01 -1.692411e+00 -4.234058e-01 -4.109291e-01 -8.955852e-01 > Atom coordinates: 4 H -6.932804e-01 -8.012714e-01 1.631996e+00 -3.668682e-01 -4.240145e-01 8.636150e-01 > Atom coordinates: 5 H 3.684993e+00 9.797366e-01 -1.809806e+00 1.950014e+00 5.184543e-01 -9.577082e-01 > Atom coordinates: 6 H 3.783077e+00 9.168459e-01 1.515859e+00 2.001918e+00 4.851740e-01 8.021578e-01 > Atom coordinates: 7 H 3.600768e+00 -1.928612e+00 -1.971597e-01 1.905444e+00 -1.020578e+00 -1.043324e-01 < Center of Mass: 1.490541e+00 8.549353e-02 -9.448630e-02 7.887601e-01 4.524123e-02 -5.000000e-02 > Center of Mass: 1.490541e+00 8.549356e-02 -9.448627e-02 7.887601e-01 4.524124e-02 -4.999998e-02 < Energy of MO: 0 occ -1.285708e+00 -3.498618e+01 < Energy of MO: 1 occ -8.702649e-01 -2.368130e+01 < Energy of MO: 2 occ -5.563042e-01 -1.513793e+01 < Energy of MO: 3 occ -5.559174e-01 -1.512740e+01 < Energy of MO: 4 occ -5.063465e-01 -1.377850e+01 < Energy of MO: 5 occ -4.367268e-01 -1.188404e+01 < Energy of MO: 6 occ -4.364604e-01 -1.187679e+01 < Energy of MO: 7 unocc 1.358164e-01 3.695782e+00 < Energy of MO: 8 unocc 1.572820e-01 4.279895e+00 < Energy of MO: 9 unocc 1.637120e-01 4.454867e+00 < Energy of MO: 10 unocc 1.641704e-01 4.467341e+00 < Energy of MO: 11 unocc 1.841166e-01 5.010107e+00 < Energy of MO: 12 unocc 1.929695e-01 5.251009e+00 < Energy of MO: 13 unocc 1.933508e-01 5.261386e+00 > Energy of MO: 0 occ -1.286234e+00 -3.500049e+01 > Energy of MO: 1 occ -8.704254e-01 -2.368567e+01 > Energy of MO: 2 occ -5.563862e-01 -1.514016e+01 > Energy of MO: 3 occ -5.559810e-01 -1.512913e+01 > Energy of MO: 4 occ -5.068717e-01 -1.379279e+01 > Energy of MO: 5 occ -4.366417e-01 -1.188172e+01 > Energy of MO: 6 occ -4.362347e-01 -1.187065e+01 > Energy of MO: 7 unocc 1.358879e-01 3.697729e+00 > Energy of MO: 8 unocc 1.574255e-01 4.283800e+00 > Energy of MO: 9 unocc 1.637364e-01 4.455529e+00 > Energy of MO: 10 unocc 1.639673e-01 4.461813e+00 > Energy of MO: 11 unocc 1.844038e-01 5.017923e+00 > Energy of MO: 12 unocc 1.930672e-01 5.253667e+00 > Energy of MO: 13 unocc 1.933407e-01 5.261111e+00 < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 > Electronic energy(SCF): -1.230262e+01 -3.347740e+02 < Core repulsion energy: 2.173581e+01 5.914663e+02 > Core repulsion energy: 2.174254e+01 5.916494e+02 < Total Dipole moment(SCF): 3.150150e-03 1.213555e-02 -1.668050e-03 1.264822e-02 8.006883e-03 3.084549e-02 -4.239762e-03 3.214856e-02 > Total Dipole moment(SCF): -5.929480e-03 8.487710e-03 -1.740793e-03 1.049906e-02 -1.507124e-02 2.157361e-02 -4.424655e-03 2.668596e-02 < Electronic Dipole moment(SCF): 4.105170e-03 3.126718e-02 -2.058564e-03 3.160264e-02 1.043430e-02 7.947327e-02 -5.232348e-03 8.032592e-02 > Electronic Dipole moment(SCF): -2.917930e-03 2.628782e-02 -4.002822e-03 2.675045e-02 -7.416640e-03 6.681699e-02 -1.017416e-02 6.799287e-02 < Core Dipole moment: -9.550199e-04 -1.913164e-02 3.905131e-04 1.915944e-02 -2.427419e-03 -4.862778e-02 9.925855e-04 4.869844e-02 > Core Dipole moment: -3.011550e-03 -1.780011e-02 2.262029e-03 1.819424e-02 -7.654597e-03 -4.524338e-02 5.749506e-03 4.624514e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.554845e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554452e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563955e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.478741e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.500677e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549442e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.516617e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.483538e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.553522e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.551703e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.575051e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.474562e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.476265e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.528970e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.507893e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.489508e-02 < Energy difference: -3.735450e-05 [a.u.] < Max gradient: 3.280503e-03 [a.u.] < Rms gradient: 1.191352e-03 [a.u.] > Energy difference: -3.415131e-05 [a.u.] > Max gradient: 2.754685e-03 [a.u.] > Rms gradient: 8.798467e-04 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 6 < Atom coordinates: 0 C 6.091140e-02 1.477039e-01 -4.861612e-02 3.223292e-02 7.816153e-02 -2.572654e-02 < Atom coordinates: 1 C 2.920354e+00 2.542051e-02 -1.405581e-01 1.545385e+00 1.345196e-02 -7.438012e-02 < Atom coordinates: 2 H -6.367543e-01 2.095996e+00 -1.460336e-02 -3.369559e-01 1.109154e+00 -7.727765e-03 < Atom coordinates: 3 H -7.918496e-01 -7.745661e-01 -1.693331e+00 -4.190288e-01 -4.098827e-01 -8.960722e-01 < Atom coordinates: 4 H -6.888497e-01 -7.947067e-01 1.630114e+00 -3.645236e-01 -4.205407e-01 8.626189e-01 < Atom coordinates: 5 H 3.683485e+00 9.725705e-01 -1.808778e+00 1.949217e+00 5.146621e-01 -9.571640e-01 < Atom coordinates: 6 H 3.782684e+00 9.196645e-01 1.514447e+00 2.001710e+00 4.866655e-01 8.014107e-01 < Atom coordinates: 7 H 3.592332e+00 -1.931465e+00 -1.923632e-01 1.900980e+00 -1.022087e+00 -1.017942e-01 > Atom coordinates: 0 C 6.197005e-02 1.470343e-01 -4.899859e-02 3.279314e-02 7.780717e-02 -2.592894e-02 > Atom coordinates: 1 C 2.919014e+00 2.533447e-02 -1.402875e-01 1.544676e+00 1.340642e-02 -7.423695e-02 > Atom coordinates: 2 H -6.317328e-01 2.095696e+00 -1.209501e-02 -3.342986e-01 1.108994e+00 -6.400404e-03 > Atom coordinates: 3 H -7.945810e-01 -7.720049e-01 -1.688593e+00 -4.204741e-01 -4.085274e-01 -8.935647e-01 > Atom coordinates: 4 H -6.885198e-01 -7.973388e-01 1.628671e+00 -3.643490e-01 -4.219335e-01 8.618556e-01 > Atom coordinates: 5 H 3.680939e+00 9.807649e-01 -1.810352e+00 1.947869e+00 5.189984e-01 -9.579968e-01 > Atom coordinates: 6 H 3.780150e+00 9.180602e-01 1.516369e+00 2.000369e+00 4.858165e-01 8.024278e-01 > Atom coordinates: 7 H 3.598151e+00 -1.928675e+00 -1.971817e-01 1.904060e+00 -1.020611e+00 -1.043441e-01 < Center of Mass: 1.490541e+00 8.549357e-02 -9.448628e-02 7.887601e-01 4.524125e-02 -4.999998e-02 > Center of Mass: 1.490541e+00 8.549368e-02 -9.448626e-02 7.887601e-01 4.524131e-02 -4.999998e-02 < Energy of MO: 0 occ -1.287276e+00 -3.502885e+01 < Energy of MO: 1 occ -8.706135e-01 -2.369079e+01 < Energy of MO: 2 occ -5.567461e-01 -1.514995e+01 < Energy of MO: 3 occ -5.565550e-01 -1.514475e+01 < Energy of MO: 4 occ -5.066393e-01 -1.378647e+01 < Energy of MO: 5 occ -4.368599e-01 -1.188766e+01 < Energy of MO: 6 occ -4.365924e-01 -1.188038e+01 < Energy of MO: 7 unocc 1.360878e-01 3.703167e+00 < Energy of MO: 8 unocc 1.575262e-01 4.286540e+00 < Energy of MO: 9 unocc 1.640179e-01 4.463189e+00 < Energy of MO: 10 unocc 1.643223e-01 4.471473e+00 < Energy of MO: 11 unocc 1.842792e-01 5.014532e+00 < Energy of MO: 12 unocc 1.932681e-01 5.259134e+00 < Energy of MO: 13 unocc 1.935781e-01 5.267571e+00 > Energy of MO: 0 occ -1.287659e+00 -3.503925e+01 > Energy of MO: 1 occ -8.705114e-01 -2.368801e+01 > Energy of MO: 2 occ -5.568017e-01 -1.515147e+01 > Energy of MO: 3 occ -5.566863e-01 -1.514833e+01 > Energy of MO: 4 occ -5.069820e-01 -1.379579e+01 > Energy of MO: 5 occ -4.366425e-01 -1.188174e+01 > Energy of MO: 6 occ -4.365082e-01 -1.187809e+01 > Energy of MO: 7 unocc 1.361708e-01 3.705426e+00 > Energy of MO: 8 unocc 1.575674e-01 4.287663e+00 > Energy of MO: 9 unocc 1.640617e-01 4.464381e+00 > Energy of MO: 10 unocc 1.641030e-01 4.465507e+00 > Energy of MO: 11 unocc 1.844493e-01 5.019160e+00 > Energy of MO: 12 unocc 1.934306e-01 5.263557e+00 > Energy of MO: 13 unocc 1.934443e-01 5.263930e+00 < Electronic energy(SCF): -1.230262e+01 -3.347741e+02 > Electronic energy(SCF): -1.230264e+01 -3.347744e+02 < Core repulsion energy: 2.175682e+01 5.920379e+02 > Core repulsion energy: 2.176142e+01 5.921632e+02 < Total Dipole moment(SCF): -8.282185e-04 1.029104e-02 7.758477e-05 1.032461e-02 -2.105122e-03 2.615723e-02 1.972009e-04 2.624254e-02 > Total Dipole moment(SCF): 8.990334e-03 9.459373e-03 -1.173709e-03 1.310280e-02 2.285115e-02 2.404333e-02 -2.983272e-03 3.330401e-02 < Electronic Dipole moment(SCF): 6.309745e-04 2.721403e-02 -1.518933e-03 2.726369e-02 1.603778e-03 6.917119e-02 -3.860744e-03 6.929741e-02 > Electronic Dipole moment(SCF): 8.218248e-03 2.039706e-02 -3.656637e-03 2.229239e-02 2.088871e-02 5.184416e-02 -9.294245e-03 5.666161e-02 < Core Dipole moment: -1.459193e-03 -1.692299e-02 1.596518e-03 1.706065e-02 -3.708900e-03 -4.301396e-02 4.057945e-03 4.336385e-02 > Core Dipole moment: 7.720864e-04 -1.093768e-02 2.482927e-03 1.124251e-02 1.962448e-03 -2.780083e-02 6.310973e-03 2.857561e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.555985e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.555298e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559437e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.488524e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547942e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.520445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.488673e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.554835e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.555385e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562371e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.491565e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.491443e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.535661e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.519760e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.501403e-02 < Energy difference: -2.340124e-05 [a.u.] < Max gradient: 3.411863e-03 [a.u.] < Rms gradient: 1.133357e-03 [a.u.] > Energy difference: -1.737134e-05 [a.u.] > Max gradient: 2.888476e-03 [a.u.] > Rms gradient: 8.291978e-04 [a.u.] < Atom coordinates: 0 C 6.225210e-02 1.477342e-01 -4.914147e-02 3.294239e-02 7.817755e-02 -2.600455e-02 < Atom coordinates: 1 C 2.918904e+00 2.507966e-02 -1.398798e-01 1.544618e+00 1.327158e-02 -7.402122e-02 < Atom coordinates: 2 H -6.328071e-01 2.096062e+00 -1.473068e-02 -3.348671e-01 1.109188e+00 -7.795138e-03 < Atom coordinates: 3 H -7.911514e-01 -7.739748e-01 -1.693763e+00 -4.186593e-01 -4.095698e-01 -8.963008e-01 < Atom coordinates: 4 H -6.893943e-01 -7.969807e-01 1.635111e+00 -3.648117e-01 -4.217440e-01 8.652634e-01 < Atom coordinates: 5 H 3.683162e+00 9.769363e-01 -1.815453e+00 1.949045e+00 5.169724e-01 -9.606964e-01 < Atom coordinates: 6 H 3.780683e+00 9.203612e-01 1.514752e+00 2.000651e+00 4.870342e-01 8.015723e-01 < Atom coordinates: 7 H 3.591856e+00 -1.931208e+00 -1.922535e-01 1.900728e+00 -1.021951e+00 -1.017362e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549362e-02 -9.448630e-02 7.887601e-01 4.524127e-02 -5.000000e-02 > Atom coordinates: 0 C 6.319747e-02 1.471175e-01 -4.898371e-02 3.344266e-02 7.785124e-02 -2.592106e-02 > Atom coordinates: 1 C 2.918158e+00 2.537314e-02 -1.401933e-01 1.544223e+00 1.342689e-02 -7.418710e-02 > Atom coordinates: 2 H -6.289558e-01 2.097236e+00 -1.209798e-02 -3.328291e-01 1.109809e+00 -6.401974e-03 > Atom coordinates: 3 H -7.956276e-01 -7.741435e-01 -1.695048e+00 -4.210280e-01 -4.096591e-01 -8.969806e-01 > Atom coordinates: 4 H -6.888566e-01 -7.991290e-01 1.634065e+00 -3.645272e-01 -4.228808e-01 8.647101e-01 > Atom coordinates: 5 H 3.678355e+00 9.813266e-01 -1.810552e+00 1.946502e+00 5.192956e-01 -9.581026e-01 > Atom coordinates: 6 H 3.778177e+00 9.186709e-01 1.516339e+00 1.999325e+00 4.861397e-01 8.024120e-01 > Atom coordinates: 7 H 3.596883e+00 -1.928913e+00 -1.971882e-01 1.903388e+00 -1.020737e+00 -1.043475e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549367e-02 -9.448628e-02 7.887601e-01 4.524130e-02 -4.999998e-02 < Energy of MO: 0 occ -1.287092e+00 -3.502383e+01 < Energy of MO: 1 occ -8.697442e-01 -2.366713e+01 < Energy of MO: 2 occ -5.567816e-01 -1.515092e+01 < Energy of MO: 3 occ -5.565568e-01 -1.514480e+01 < Energy of MO: 4 occ -5.067764e-01 -1.379020e+01 < Energy of MO: 5 occ -4.364847e-01 -1.187745e+01 < Energy of MO: 6 occ -4.363310e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.361726e-01 3.705474e+00 < Energy of MO: 8 unocc 1.572954e-01 4.280260e+00 < Energy of MO: 9 unocc 1.637834e-01 4.456810e+00 < Energy of MO: 10 unocc 1.640552e-01 4.464206e+00 < Energy of MO: 11 unocc 1.842755e-01 5.014431e+00 < Energy of MO: 12 unocc 1.931833e-01 5.256828e+00 < Energy of MO: 13 unocc 1.934089e-01 5.262967e+00 > Energy of MO: 0 occ -1.287379e+00 -3.503165e+01 > Energy of MO: 1 occ -8.696528e-01 -2.366465e+01 > Energy of MO: 2 occ -5.568475e-01 -1.515271e+01 > Energy of MO: 3 occ -5.566550e-01 -1.514748e+01 > Energy of MO: 4 occ -5.069985e-01 -1.379624e+01 > Energy of MO: 5 occ -4.364109e-01 -1.187544e+01 > Energy of MO: 6 occ -4.362049e-01 -1.186983e+01 > Energy of MO: 7 unocc 1.362394e-01 3.707293e+00 > Energy of MO: 8 unocc 1.573175e-01 4.280861e+00 > Energy of MO: 9 unocc 1.637930e-01 4.457070e+00 > Energy of MO: 10 unocc 1.639337e-01 4.460898e+00 > Energy of MO: 11 unocc 1.843818e-01 5.017324e+00 > Energy of MO: 12 unocc 1.932311e-01 5.258127e+00 > Energy of MO: 13 unocc 1.933914e-01 5.262489e+00 < Electronic energy(SCF): -1.230264e+01 -3.347745e+02 > Electronic energy(SCF): -1.230265e+01 -3.347747e+02 < Core repulsion energy: 2.175302e+01 5.919344e+02 > Core repulsion energy: 2.175649e+01 5.920290e+02 < Total Dipole moment(SCF): 2.046950e-03 9.110902e-03 -1.121403e-03 9.405109e-03 5.202830e-03 2.315761e-02 -2.850322e-03 2.390541e-02 > Total Dipole moment(SCF): -6.052672e-03 5.094788e-03 -1.307202e-03 8.018758e-03 -1.538436e-02 1.294966e-02 -3.322577e-03 2.038165e-02 < Electronic Dipole moment(SCF): 2.641854e-03 2.357392e-02 -1.507077e-03 2.376931e-02 6.714923e-03 5.991893e-02 -3.830608e-03 6.041558e-02 > Electronic Dipole moment(SCF): -3.880498e-03 1.699831e-02 -2.926155e-03 1.767946e-02 -9.863244e-03 4.320540e-02 -7.437546e-03 4.493670e-02 < Core Dipole moment: -5.949032e-04 -1.446302e-02 3.856741e-04 1.448038e-02 -1.512093e-03 -3.676133e-02 9.802859e-04 3.680547e-02 > Core Dipole moment: -2.172174e-03 -1.190352e-02 1.618953e-03 1.220791e-02 -5.521117e-03 -3.025574e-02 4.114969e-03 3.102943e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.557487e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557361e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559768e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.500398e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512484e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.528449e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.498953e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.557864e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.556627e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.561205e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.507025e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.505897e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.537341e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.523964e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.509472e-02 < Energy difference: -1.417709e-05 [a.u.] < Max gradient: 1.835111e-03 [a.u.] < Rms gradient: 6.933997e-04 [a.u.] > Energy difference: -9.972762e-06 [a.u.] > Max gradient: 1.469759e-01 [a.u.] > Rms gradient: 4.242107e-02 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 1 < Atom coordinates: 0 C 6.303191e-02 1.473298e-01 -4.895956e-02 3.335505e-02 7.796358e-02 -2.590828e-02 < Atom coordinates: 1 C 2.918167e+00 2.526750e-02 -1.401540e-01 1.544227e+00 1.337098e-02 -7.416631e-02 < Atom coordinates: 2 H -6.299051e-01 2.097058e+00 -1.464703e-02 -3.333314e-01 1.109715e+00 -7.750873e-03 < Atom coordinates: 3 H -7.906017e-01 -7.735257e-01 -1.693869e+00 -4.183684e-01 -4.093322e-01 -8.963568e-01 < Atom coordinates: 4 H -6.867830e-01 -7.945870e-01 1.631606e+00 -3.634299e-01 -4.204773e-01 8.634085e-01 < Atom coordinates: 5 H 3.678471e+00 9.746653e-01 -1.810613e+00 1.946563e+00 5.157706e-01 -9.581351e-01 < Atom coordinates: 6 H 3.779012e+00 9.210613e-01 1.514667e+00 1.999767e+00 4.874046e-01 8.015271e-01 < Atom coordinates: 7 H 3.591648e+00 -1.930894e+00 -1.923809e-01 1.900618e+00 -1.021785e+00 -1.018036e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549365e-02 -9.448629e-02 7.887601e-01 4.524129e-02 -4.999999e-02 > Atom coordinates: 0 C 6.323413e-02 1.470609e-01 -4.899344e-02 3.346206e-02 7.782125e-02 -2.592621e-02 > Atom coordinates: 1 C 2.918083e+00 2.537135e-02 -1.332538e-01 1.544183e+00 1.342594e-02 -7.051488e-02 > Atom coordinates: 2 H -6.286622e-01 2.097184e+00 -1.210436e-02 -3.326737e-01 1.109782e+00 -6.405353e-03 > Atom coordinates: 3 H -7.952652e-01 -7.738136e-01 -1.694645e+00 -4.208362e-01 -4.094845e-01 -8.967676e-01 > Atom coordinates: 4 H -6.885707e-01 -7.988524e-01 1.633709e+00 -3.643759e-01 -4.227345e-01 8.645217e-01 > Atom coordinates: 5 H 3.678135e+00 9.813839e-01 -1.893231e+00 1.946385e+00 5.193260e-01 -1.001855e+00 > Atom coordinates: 6 H 3.778025e+00 9.187459e-01 1.516372e+00 1.999245e+00 4.861794e-01 8.024295e-01 > Atom coordinates: 7 H 3.596772e+00 -1.928902e+00 -1.971876e-01 1.903330e+00 -1.020731e+00 -1.043472e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549367e-02 -9.448728e-02 7.887601e-01 4.524130e-02 -5.000051e-02 < Energy of MO: 0 occ -1.288052e+00 -3.504995e+01 < Energy of MO: 1 occ -8.699581e-01 -2.367296e+01 < Energy of MO: 2 occ -5.570673e-01 -1.515869e+01 < Energy of MO: 3 occ -5.569463e-01 -1.515540e+01 < Energy of MO: 4 occ -5.069238e-01 -1.379421e+01 < Energy of MO: 5 occ -4.365865e-01 -1.188022e+01 < Energy of MO: 6 occ -4.364224e-01 -1.187575e+01 < Energy of MO: 7 unocc 1.363381e-01 3.709979e+00 < Energy of MO: 8 unocc 1.574413e-01 4.284230e+00 < Energy of MO: 9 unocc 1.639790e-01 4.462130e+00 < Energy of MO: 10 unocc 1.641660e-01 4.467221e+00 < Energy of MO: 11 unocc 1.843574e-01 5.016661e+00 < Energy of MO: 12 unocc 1.933661e-01 5.261801e+00 < Energy of MO: 13 unocc 1.935545e-01 5.266928e+00 > Energy of MO: 0 occ -1.284113e+00 -3.494278e+01 > Energy of MO: 1 occ -8.665457e-01 -2.358010e+01 > Energy of MO: 2 occ -5.573820e-01 -1.516726e+01 > Energy of MO: 3 occ -5.545480e-01 -1.509014e+01 > Energy of MO: 4 occ -5.062491e-01 -1.377585e+01 > Energy of MO: 5 occ -4.367534e-01 -1.188476e+01 > Energy of MO: 6 occ -4.340220e-01 -1.181043e+01 > Energy of MO: 7 unocc 1.358982e-01 3.698009e+00 > Energy of MO: 8 unocc 1.552536e-01 4.224698e+00 > Energy of MO: 9 unocc 1.618858e-01 4.405173e+00 > Energy of MO: 10 unocc 1.644087e-01 4.473824e+00 > Energy of MO: 11 unocc 1.837200e-01 4.999315e+00 > Energy of MO: 12 unocc 1.915439e-01 5.212216e+00 > Energy of MO: 13 unocc 1.939371e-01 5.277339e+00 < Electronic energy(SCF): -1.230265e+01 -3.347747e+02 > Electronic energy(SCF): -1.230179e+01 -3.347515e+02 < Core repulsion energy: 2.176590e+01 5.922849e+02 > Core repulsion energy: 2.170893e+01 5.907346e+02 < Total Dipole moment(SCF): -4.680449e-04 7.763891e-03 -2.864076e-05 7.778039e-03 -1.189652e-03 1.973385e-02 -7.279757e-05 1.976981e-02 > Total Dipole moment(SCF): 7.500649e-02 3.436566e-02 -3.433019e-02 8.936182e-02 1.906475e-01 8.734881e-02 -8.725866e-02 2.271351e-01 < Electronic Dipole moment(SCF): 4.639628e-04 2.051213e-02 -1.145165e-03 2.054931e-02 1.179276e-03 5.213665e-02 -2.910719e-03 5.223115e-02 > Electronic Dipole moment(SCF): 7.687424e-02 4.580619e-02 1.893732e-02 9.146845e-02 1.953949e-01 1.164277e-01 4.813387e-02 2.324897e-01 < Core Dipole moment: -9.320076e-04 -1.274824e-02 1.116524e-03 1.283093e-02 -2.368928e-03 -3.240280e-02 2.837922e-03 3.261299e-02 > Core Dipole moment: -1.867752e-03 -1.144053e-02 -5.326751e-02 5.451423e-02 -4.747354e-03 -2.907893e-02 -1.353925e-01 1.385614e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558371e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.558021e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556867e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.507052e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517872e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547804e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.530836e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503491e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566444e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.558736e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.573364e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.522731e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.468998e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.529037e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.748252e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.409417e-02 < Energy difference: -8.912382e-06 [a.u.] < Max gradient: 1.976268e-03 [a.u.] < Rms gradient: 6.692151e-04 [a.u.] > Energy difference: 8.523843e-04 [a.u.] > Max gradient: 1.944195e-02 [a.u.] > Rms gradient: 6.130722e-03 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 4 < Atom coordinates: 0 C 6.380468e-02 1.473297e-01 -4.927016e-02 3.376398e-02 7.796352e-02 -2.607265e-02 < Atom coordinates: 1 C 2.917327e+00 2.503737e-02 -1.397467e-01 1.543783e+00 1.324921e-02 -7.395076e-02 < Atom coordinates: 2 H -6.272239e-01 2.097235e+00 -1.470821e-02 -3.319126e-01 1.109809e+00 -7.783248e-03 < Atom coordinates: 3 H -7.902312e-01 -7.731049e-01 -1.694212e+00 -4.181723e-01 -4.091095e-01 -8.965383e-01 < Atom coordinates: 4 H -6.871973e-01 -7.959215e-01 1.634645e+00 -3.636492e-01 -4.211835e-01 8.650170e-01 < Atom coordinates: 5 H 3.678093e+00 9.774301e-01 -1.814731e+00 1.946363e+00 5.172337e-01 -9.603141e-01 < Atom coordinates: 6 H 3.777645e+00 9.216558e-01 1.514917e+00 1.999044e+00 4.877193e-01 8.016594e-01 < Atom coordinates: 7 H 3.591554e+00 -1.930773e+00 -1.923019e-01 1.900569e+00 -1.021721e+00 -1.017618e-01 > Atom coordinates: 0 C 6.362782e-02 1.467151e-01 -4.879717e-02 3.367039e-02 7.763830e-02 -2.582235e-02 > Atom coordinates: 1 C 2.919267e+00 2.762556e-02 -1.396795e-01 1.544809e+00 1.461881e-02 -7.391521e-02 > Atom coordinates: 2 H -6.266444e-01 2.096929e+00 -1.224115e-02 -3.316059e-01 1.109647e+00 -6.477738e-03 > Atom coordinates: 3 H -7.925128e-01 -7.719128e-01 -1.692561e+00 -4.193797e-01 -4.084786e-01 -8.956648e-01 > Atom coordinates: 4 H -6.875489e-01 -7.971515e-01 1.631758e+00 -3.638352e-01 -4.218344e-01 8.634890e-01 > Atom coordinates: 5 H 3.651539e+00 9.482558e-01 -1.820477e+00 1.932311e+00 5.017953e-01 -9.633551e-01 > Atom coordinates: 6 H 3.780734e+00 9.244162e-01 1.516611e+00 2.000678e+00 4.891800e-01 8.025560e-01 > Atom coordinates: 7 H 3.596061e+00 -1.927542e+00 -1.959187e-01 1.902953e+00 -1.020011e+00 -1.036757e-01 < Center of Mass: 1.490541e+00 8.549368e-02 -9.448630e-02 7.887601e-01 4.524131e-02 -5.000000e-02 > Center of Mass: 1.490540e+00 8.549340e-02 -9.448638e-02 7.887600e-01 4.524116e-02 -5.000004e-02 < Energy of MO: 0 occ -1.287920e+00 -3.504638e+01 < Energy of MO: 1 occ -8.694148e-01 -2.365817e+01 < Energy of MO: 2 occ -5.570832e-01 -1.515913e+01 < Energy of MO: 3 occ -5.569517e-01 -1.515555e+01 < Energy of MO: 4 occ -5.069861e-01 -1.379590e+01 < Energy of MO: 5 occ -4.363594e-01 -1.187404e+01 < Energy of MO: 6 occ -4.362701e-01 -1.187161e+01 < Energy of MO: 7 unocc 1.363872e-01 3.711315e+00 < Energy of MO: 8 unocc 1.572929e-01 4.280191e+00 < Energy of MO: 9 unocc 1.638409e-01 4.458372e+00 < Energy of MO: 10 unocc 1.640022e-01 4.462762e+00 < Energy of MO: 11 unocc 1.843440e-01 5.016295e+00 < Energy of MO: 12 unocc 1.933139e-01 5.260381e+00 < Energy of MO: 13 unocc 1.934476e-01 5.264020e+00 > Energy of MO: 0 occ -1.288912e+00 -3.507337e+01 > Energy of MO: 1 occ -8.701078e-01 -2.367703e+01 > Energy of MO: 2 occ -5.582871e-01 -1.519189e+01 > Energy of MO: 3 occ -5.565253e-01 -1.514395e+01 > Energy of MO: 4 occ -5.066566e-01 -1.378694e+01 > Energy of MO: 5 occ -4.374208e-01 -1.190292e+01 > Energy of MO: 6 occ -4.361103e-01 -1.186726e+01 > Energy of MO: 7 unocc 1.364875e-01 3.714044e+00 > Energy of MO: 8 unocc 1.574759e-01 4.285172e+00 > Energy of MO: 9 unocc 1.638468e-01 4.458533e+00 > Energy of MO: 10 unocc 1.648782e-01 4.486600e+00 > Energy of MO: 11 unocc 1.842089e-01 5.012619e+00 > Energy of MO: 12 unocc 1.931754e-01 5.256613e+00 > Energy of MO: 13 unocc 1.941421e-01 5.282919e+00 < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 > Electronic energy(SCF): -1.230257e+01 -3.347728e+02 < Core repulsion energy: 2.176332e+01 5.922149e+02 > Core repulsion energy: 2.177767e+01 5.926053e+02 < Total Dipole moment(SCF): 1.367347e-03 6.850178e-03 -7.639346e-04 7.026961e-03 3.475450e-03 1.741142e-02 -1.941729e-03 1.786076e-02 > Total Dipole moment(SCF): -6.340705e-03 1.031962e-02 1.946066e-02 2.292196e-02 -1.611647e-02 2.622987e-02 4.946407e-02 5.826183e-02 < Electronic Dipole moment(SCF): 1.768592e-03 1.777482e-02 -1.114318e-03 1.789731e-02 4.495314e-03 4.517908e-02 -2.832316e-03 4.549043e-02 > Electronic Dipole moment(SCF): 8.021618e-03 3.687613e-02 2.338872e-02 4.439851e-02 2.038892e-02 9.372979e-02 5.944821e-02 1.128498e-01 < Core Dipole moment: -4.012454e-04 -1.092464e-02 3.503838e-04 1.093762e-02 -1.019864e-03 -2.776766e-02 8.905869e-04 2.780065e-02 > Core Dipole moment: -1.436232e-02 -2.655651e-02 -3.928063e-03 3.044592e-02 -3.650539e-02 -6.749992e-02 -9.984142e-03 7.738582e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559389e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559364e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556829e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.514774e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.521326e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548046e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.535686e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.510871e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567124e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.555148e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.561399e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.515368e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.503273e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.529959e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.691751e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.420971e-02 < Energy difference: -5.512644e-06 [a.u.] < Max gradient: 1.037318e-03 [a.u.] < Rms gradient: 4.090519e-04 [a.u.] > Energy difference: -7.805547e-04 [a.u.] > Max gradient: 2.303903e-01 [a.u.] > Rms gradient: 6.652476e-02 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 1 < Atom coordinates: 0 C 6.424548e-02 1.470708e-01 -4.915828e-02 3.399724e-02 7.782650e-02 -2.601344e-02 < Atom coordinates: 1 C 2.916914e+00 2.512948e-02 -1.399138e-01 1.543564e+00 1.329795e-02 -7.403920e-02 < Atom coordinates: 2 H -6.252081e-01 2.097888e+00 -1.464363e-02 -3.308459e-01 1.110155e+00 -7.749075e-03 < Atom coordinates: 3 H -7.899309e-01 -7.727361e-01 -1.694286e+00 -4.180134e-01 -4.089143e-01 -8.965776e-01 < Atom coordinates: 4 H -6.857043e-01 -7.944356e-01 1.632528e+00 -3.628591e-01 -4.203972e-01 8.638963e-01 < Atom coordinates: 5 H 3.675098e+00 9.761131e-01 -1.811801e+00 1.944778e+00 5.165368e-01 -9.587638e-01 < Atom coordinates: 6 H 3.776477e+00 9.221804e-01 1.514833e+00 1.998426e+00 4.879968e-01 8.016148e-01 < Atom coordinates: 7 H 3.591582e+00 -1.930500e+00 -1.923611e-01 1.900583e+00 -1.021577e+00 -1.017931e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549371e-02 -9.448629e-02 7.887601e-01 4.524132e-02 -4.999999e-02 > Atom coordinates: 0 C 6.370530e-02 1.358372e-01 -4.877324e-02 3.371139e-02 7.188196e-02 -2.580969e-02 > Atom coordinates: 1 C 2.919069e+00 2.746200e-02 -1.394955e-01 1.544705e+00 1.453227e-02 -7.381784e-02 > Atom coordinates: 2 H -6.264390e-01 2.226559e+00 -1.223848e-02 -3.314972e-01 1.178244e+00 -6.476326e-03 > Atom coordinates: 3 H -7.924552e-01 -7.719440e-01 -1.692757e+00 -4.193492e-01 -4.084952e-01 -8.957682e-01 > Atom coordinates: 4 H -6.875089e-01 -7.971650e-01 1.631917e+00 -3.638140e-01 -4.218415e-01 8.635730e-01 > Atom coordinates: 5 H 3.652937e+00 9.503473e-01 -1.822726e+00 1.933051e+00 5.029021e-01 -9.645453e-01 > Atom coordinates: 6 H 3.780548e+00 9.245206e-01 1.516020e+00 2.000580e+00 4.892352e-01 8.022431e-01 > Atom coordinates: 7 H 3.595977e+00 -1.927704e+00 -1.955231e-01 1.902909e+00 -1.020097e+00 -1.034663e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490540e+00 8.549499e-02 -9.448641e-02 7.887600e-01 4.524200e-02 -5.000005e-02 < Energy of MO: 0 occ -1.288507e+00 -3.506235e+01 < Energy of MO: 1 occ -8.695484e-01 -2.366181e+01 < Energy of MO: 2 occ -5.572644e-01 -1.516406e+01 < Energy of MO: 3 occ -5.571889e-01 -1.516200e+01 < Energy of MO: 4 occ -5.070623e-01 -1.379798e+01 < Energy of MO: 5 occ -4.364314e-01 -1.187600e+01 < Energy of MO: 6 occ -4.363312e-01 -1.187327e+01 < Energy of MO: 7 unocc 1.364879e-01 3.714054e+00 < Energy of MO: 8 unocc 1.573811e-01 4.282593e+00 < Energy of MO: 9 unocc 1.639642e-01 4.461729e+00 < Energy of MO: 10 unocc 1.640784e-01 4.464838e+00 < Energy of MO: 11 unocc 1.843866e-01 5.017455e+00 < Energy of MO: 12 unocc 1.934256e-01 5.263421e+00 < Energy of MO: 13 unocc 1.935399e-01 5.266530e+00 > Energy of MO: 0 occ -1.282807e+00 -3.490724e+01 > Energy of MO: 1 occ -8.643702e-01 -2.352090e+01 > Energy of MO: 2 occ -5.583445e-01 -1.519345e+01 > Energy of MO: 3 occ -5.533059e-01 -1.505634e+01 > Energy of MO: 4 occ -5.053146e-01 -1.375042e+01 > Energy of MO: 5 occ -4.375216e-01 -1.190566e+01 > Energy of MO: 6 occ -4.324021e-01 -1.176635e+01 > Energy of MO: 7 unocc 1.354863e-01 3.686798e+00 > Energy of MO: 8 unocc 1.524647e-01 4.148809e+00 > Energy of MO: 9 unocc 1.612313e-01 4.387363e+00 > Energy of MO: 10 unocc 1.655152e-01 4.503933e+00 > Energy of MO: 11 unocc 1.829613e-01 4.978669e+00 > Energy of MO: 12 unocc 1.906759e-01 5.188597e+00 > Energy of MO: 13 unocc 1.948847e-01 5.303125e+00 < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 > Electronic energy(SCF): -1.230004e+01 -3.347039e+02 < Core repulsion energy: 2.177121e+01 5.924295e+02 > Core repulsion energy: 2.168754e+01 5.901528e+02 < Total Dipole moment(SCF): -2.204660e-04 5.860332e-03 -8.001906e-05 5.865024e-03 -5.603687e-04 1.489548e-02 -2.033882e-04 1.490741e-02 > Total Dipole moment(SCF): -1.441223e-01 9.588797e-02 2.233045e-02 1.745405e-01 -3.663225e-01 2.437230e-01 5.675836e-02 4.436379e-01 < Electronic Dipole moment(SCF): 3.975869e-04 1.546374e-02 -8.679252e-04 1.549318e-02 1.010565e-03 3.930491e-02 -2.206046e-03 3.937974e-02 > Electronic Dipole moment(SCF): -1.307110e-01 3.499166e-02 2.790541e-02 1.381611e-01 -3.322343e-01 8.893996e-02 7.092850e-02 3.511706e-01 < Core Dipole moment: -6.180528e-04 -9.603404e-03 7.879061e-04 9.655473e-03 -1.570934e-03 -2.440942e-02 2.002658e-03 2.454177e-02 > Core Dipole moment: -1.341133e-02 6.089630e-02 -5.574960e-03 6.260434e-02 -3.408820e-02 1.547830e-01 -1.417014e-02 1.591244e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560000e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559816e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554752e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.519213e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.525121e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547561e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537028e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.514487e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564003e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571206e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.493143e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.616057e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.610514e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.558284e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.713557e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.360537e-02 < Energy difference: -3.500917e-06 [a.u.] < Max gradient: 1.156207e-03 [a.u.] < Rms gradient: 3.992728e-04 [a.u.] > Energy difference: 2.529542e-03 [a.u.] > Max gradient: 3.435143e-02 [a.u.] > Rms gradient: 1.028999e-02 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 4 < Atom coordinates: 0 C 6.469501e-02 1.470560e-01 -4.934180e-02 3.423513e-02 7.781866e-02 -2.611056e-02 < Atom coordinates: 1 C 2.916423e+00 2.497332e-02 -1.396690e-01 1.543304e+00 1.321531e-02 -7.390965e-02 < Atom coordinates: 2 H -6.233874e-01 2.098083e+00 -1.466255e-02 -3.298824e-01 1.110258e+00 -7.759087e-03 < Atom coordinates: 3 H -7.897670e-01 -7.724157e-01 -1.694543e+00 -4.179267e-01 -4.087448e-01 -8.967133e-01 < Atom coordinates: 4 H -6.860393e-01 -7.952082e-01 1.634366e+00 -3.630364e-01 -4.208061e-01 8.648690e-01 < Atom coordinates: 5 H 3.674754e+00 9.778570e-01 -1.814336e+00 1.944596e+00 5.174596e-01 -9.601053e-01 < Atom coordinates: 6 H 3.775556e+00 9.226610e-01 1.515011e+00 1.997938e+00 4.882512e-01 8.017091e-01 < Atom coordinates: 7 H 3.591696e+00 -1.930429e+00 -1.922976e-01 1.900644e+00 -1.021539e+00 -1.017595e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549373e-02 -9.448630e-02 7.887601e-01 4.524133e-02 -5.000000e-02 > Atom coordinates: 0 C 6.181472e-02 1.471906e-01 -4.848209e-02 3.271094e-02 7.788990e-02 -2.565562e-02 > Atom coordinates: 1 C 2.917634e+00 2.610800e-02 -1.385431e-01 1.543945e+00 1.381576e-02 -7.331385e-02 > Atom coordinates: 2 H -5.881368e-01 2.092302e+00 -1.423773e-02 -3.112286e-01 1.107199e+00 -7.534282e-03 > Atom coordinates: 3 H -7.950869e-01 -7.707834e-01 -1.696867e+00 -4.207418e-01 -4.078810e-01 -8.979435e-01 > Atom coordinates: 4 H -6.902037e-01 -7.959163e-01 1.636209e+00 -3.652401e-01 -4.211808e-01 8.658443e-01 > Atom coordinates: 5 H 3.660470e+00 9.627867e-01 -1.834618e+00 1.937037e+00 5.094848e-01 -9.708379e-01 > Atom coordinates: 6 H 3.778964e+00 9.256123e-01 1.512370e+00 1.999742e+00 4.898129e-01 8.003116e-01 > Atom coordinates: 7 H 3.596696e+00 -1.928584e+00 -1.929875e-01 1.903290e+00 -1.020563e+00 -1.021246e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549355e-02 -9.448659e-02 7.887603e-01 4.524124e-02 -5.000015e-02 < Energy of MO: 0 occ -1.288416e+00 -3.505988e+01 < Energy of MO: 1 occ -8.692110e-01 -2.365262e+01 < Energy of MO: 2 occ -5.572703e-01 -1.516422e+01 < Energy of MO: 3 occ -5.571931e-01 -1.516212e+01 < Energy of MO: 4 occ -5.070909e-01 -1.379876e+01 < Energy of MO: 5 occ -4.362933e-01 -1.187224e+01 < Energy of MO: 6 occ -4.362410e-01 -1.187082e+01 < Energy of MO: 7 unocc 1.365163e-01 3.714828e+00 < Energy of MO: 8 unocc 1.572870e-01 4.280031e+00 < Energy of MO: 9 unocc 1.638817e-01 4.459485e+00 < Energy of MO: 10 unocc 1.639776e-01 4.462095e+00 < Energy of MO: 11 unocc 1.843734e-01 5.017096e+00 < Energy of MO: 12 unocc 1.933932e-01 5.262539e+00 < Energy of MO: 13 unocc 1.934726e-01 5.264700e+00 > Energy of MO: 0 occ -1.288715e+00 -3.506799e+01 > Energy of MO: 1 occ -8.690415e-01 -2.364801e+01 > Energy of MO: 2 occ -5.578985e-01 -1.518131e+01 > Energy of MO: 3 occ -5.573783e-01 -1.516716e+01 > Energy of MO: 4 occ -5.060159e-01 -1.376950e+01 > Energy of MO: 5 occ -4.370839e-01 -1.189375e+01 > Energy of MO: 6 occ -4.364660e-01 -1.187694e+01 > Energy of MO: 7 unocc 1.366168e-01 3.717562e+00 > Energy of MO: 8 unocc 1.571092e-01 4.275194e+00 > Energy of MO: 9 unocc 1.639911e-01 4.462461e+00 > Energy of MO: 10 unocc 1.647613e-01 4.483420e+00 > Energy of MO: 11 unocc 1.837803e-01 5.000956e+00 > Energy of MO: 12 unocc 1.933069e-01 5.260189e+00 > Energy of MO: 13 unocc 1.939026e-01 5.276402e+00 < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 > Electronic energy(SCF): -1.230257e+01 -3.347726e+02 < Core repulsion energy: 2.176949e+01 5.923828e+02 > Core repulsion energy: 2.177410e+01 5.925081e+02 < Total Dipole moment(SCF): 9.415238e-04 5.153991e-03 -5.268707e-04 5.265708e-03 2.393115e-03 1.310014e-02 -1.339172e-03 1.338410e-02 > Total Dipole moment(SCF): 1.125833e-02 -7.610131e-03 3.129427e-03 1.394480e-02 2.861582e-02 -1.934303e-02 7.954212e-03 3.544414e-02 < Electronic Dipole moment(SCF): 1.228670e-03 1.340323e-02 -8.293310e-04 1.348496e-02 3.122967e-03 3.406763e-02 -2.107950e-03 3.427535e-02 > Electronic Dipole moment(SCF): -1.671084e-03 1.069240e-02 1.855382e-02 2.147939e-02 -4.247472e-03 2.717737e-02 4.715912e-02 5.459518e-02 < Core Dipole moment: -2.871458e-04 -8.249243e-03 3.024603e-04 8.259779e-03 -7.298520e-04 -2.096749e-02 7.687776e-04 2.099427e-02 > Core Dipole moment: 1.292941e-02 -1.830253e-02 -1.542439e-02 2.720412e-02 3.286329e-02 -4.652040e-02 -3.920491e-02 6.914599e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560667e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560675e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.554388e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.524257e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527622e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547540e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.539884e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519732e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561053e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574343e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.547568e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.583706e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.574739e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.543736e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.665029e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.439183e-02 < Energy difference: -2.214572e-06 [a.u.] < Max gradient: 5.927701e-04 [a.u.] < Rms gradient: 2.449981e-04 [a.u.] > Energy difference: -2.522433e-03 [a.u.] > Max gradient: 5.618271e-03 [a.u.] > Rms gradient: 2.059520e-03 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 4 < Atom coordinates: 0 C 6.494690e-02 1.468877e-01 -4.927311e-02 3.436842e-02 7.772960e-02 -2.607421e-02 < Atom coordinates: 1 C 2.916188e+00 2.501342e-02 -1.397703e-01 1.543180e+00 1.323653e-02 -7.396325e-02 < Atom coordinates: 2 H -6.219877e-01 2.098514e+00 -1.460599e-02 -3.291417e-01 1.110486e+00 -7.729157e-03 < Atom coordinates: 3 H -7.896280e-01 -7.721096e-01 -1.694596e+00 -4.178531e-01 -4.085828e-01 -8.967415e-01 < Atom coordinates: 4 H -6.852153e-01 -7.942798e-01 1.633079e+00 -3.626003e-01 -4.203148e-01 8.641881e-01 < Atom coordinates: 5 H 3.672838e+00 9.770955e-01 -1.812566e+00 1.943582e+00 5.170567e-01 -9.591688e-01 < Atom coordinates: 6 H 3.774752e+00 9.230570e-01 1.514930e+00 1.997513e+00 4.884607e-01 8.016664e-01 < Atom coordinates: 7 H 3.591850e+00 -1.930201e+00 -1.923147e-01 1.900725e+00 -1.021418e+00 -1.017685e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549375e-02 -9.448630e-02 7.887601e-01 4.524134e-02 -4.999999e-02 > Atom coordinates: 0 C 6.318552e-02 1.453337e-01 -4.842723e-02 3.343634e-02 7.690728e-02 -2.562659e-02 > Atom coordinates: 1 C 2.917114e+00 2.572547e-02 -1.394197e-01 1.543670e+00 1.361333e-02 -7.377771e-02 > Atom coordinates: 2 H -5.991663e-01 2.112843e+00 -1.357252e-02 -3.170651e-01 1.118068e+00 -7.182270e-03 > Atom coordinates: 3 H -7.934923e-01 -7.686478e-01 -1.693803e+00 -4.198980e-01 -4.067509e-01 -8.963217e-01 > Atom coordinates: 4 H -6.892442e-01 -7.936983e-01 1.633268e+00 -3.647323e-01 -4.200071e-01 8.642880e-01 > Atom coordinates: 5 H 3.659211e+00 9.621636e-01 -1.826260e+00 1.936371e+00 5.091550e-01 -9.664152e-01 > Atom coordinates: 6 H 3.778993e+00 9.276526e-01 1.511523e+00 1.999757e+00 4.908926e-01 7.998633e-01 > Atom coordinates: 7 H 3.596263e+00 -1.928201e+00 -1.914921e-01 1.903060e+00 -1.020360e+00 -1.013333e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549387e-02 -9.448647e-02 7.887602e-01 4.524141e-02 -5.000009e-02 < Energy of MO: 0 occ -1.288775e+00 -3.506963e+01 < Energy of MO: 1 occ -8.692954e-01 -2.365492e+01 < Energy of MO: 2 occ -5.573839e-01 -1.516731e+01 < Energy of MO: 3 occ -5.573372e-01 -1.516604e+01 < Energy of MO: 4 occ -5.071315e-01 -1.379986e+01 < Energy of MO: 5 occ -4.363420e-01 -1.187357e+01 < Energy of MO: 6 occ -4.362809e-01 -1.187190e+01 < Energy of MO: 7 unocc 1.365775e-01 3.716494e+00 < Energy of MO: 8 unocc 1.573410e-01 4.281500e+00 < Energy of MO: 9 unocc 1.639589e-01 4.461586e+00 < Energy of MO: 10 unocc 1.640284e-01 4.463476e+00 < Energy of MO: 11 unocc 1.843964e-01 5.017721e+00 < Energy of MO: 12 unocc 1.934615e-01 5.264399e+00 < Energy of MO: 13 unocc 1.935306e-01 5.266278e+00 > Energy of MO: 0 occ -1.288409e+00 -3.505969e+01 > Energy of MO: 1 occ -8.687315e-01 -2.363958e+01 > Energy of MO: 2 occ -5.578133e-01 -1.517899e+01 > Energy of MO: 3 occ -5.571464e-01 -1.516085e+01 > Energy of MO: 4 occ -5.063406e-01 -1.377834e+01 > Energy of MO: 5 occ -4.369427e-01 -1.188991e+01 > Energy of MO: 6 occ -4.360691e-01 -1.186614e+01 > Energy of MO: 7 unocc 1.366126e-01 3.717449e+00 > Energy of MO: 8 unocc 1.570514e-01 4.273620e+00 > Energy of MO: 9 unocc 1.639040e-01 4.460091e+00 > Energy of MO: 10 unocc 1.643894e-01 4.473299e+00 > Energy of MO: 11 unocc 1.839224e-01 5.004824e+00 > Energy of MO: 12 unocc 1.931668e-01 5.256377e+00 > Energy of MO: 13 unocc 1.937807e-01 5.273083e+00 < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 > Electronic energy(SCF): -1.230263e+01 -3.347743e+02 < Core repulsion energy: 2.177432e+01 5.925142e+02 > Core repulsion energy: 2.176941e+01 5.923806e+02 < Total Dipole moment(SCF): -5.983996e-05 4.422496e-03 -9.895128e-05 4.424008e-03 -1.520980e-04 1.124087e-02 -2.515091e-04 1.124471e-02 > Total Dipole moment(SCF): -1.124394e-02 7.797241e-03 7.743657e-03 1.572219e-02 -2.857925e-02 1.981861e-02 1.968242e-02 3.996184e-02 < Electronic Dipole moment(SCF): 3.623884e-04 1.165634e-02 -6.595522e-04 1.168061e-02 9.210997e-04 2.962746e-02 -1.676415e-03 2.968914e-02 > Electronic Dipole moment(SCF): -1.743656e-02 8.362866e-03 1.665980e-02 2.552489e-02 -4.431932e-02 2.125629e-02 4.234500e-02 6.487782e-02 < Core Dipole moment: -4.222284e-04 -7.233841e-03 5.606010e-04 7.267806e-03 -1.073198e-03 -1.838659e-02 1.424906e-03 1.847292e-02 > Core Dipole moment: 6.192621e-03 -5.656246e-04 -8.916145e-03 1.087042e-02 1.574008e-02 -1.437675e-03 -2.266259e-02 2.762987e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561072e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560973e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552775e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527178e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.530322e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.547170e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.540537e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.522466e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562886e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.569789e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.545188e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.576671e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.573773e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.539064e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.636913e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.455139e-02 < Energy difference: -1.431517e-06 [a.u.] < Max gradient: 6.824108e-04 [a.u.] < Rms gradient: 2.408385e-04 [a.u.] > Energy difference: -6.441447e-05 [a.u.] > Max gradient: 2.962855e-03 [a.u.] > Rms gradient: 1.031952e-03 [a.u.] < Number of Line search steps: 5 > Number of Line search steps: 4 > > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 6.378565e-02 1.463129e-01 -4.834776e-02 3.375391e-02 7.742548e-02 -2.558453e-02 > Atom coordinates: 1 C 2.916527e+00 2.521152e-02 -1.394770e-01 1.543360e+00 1.334136e-02 -7.380803e-02 > Atom coordinates: 2 H -5.994257e-01 2.102968e+00 -1.347385e-02 -3.172024e-01 1.112843e+00 -7.130055e-03 > Atom coordinates: 3 H -7.939518e-01 -7.683775e-01 -1.694879e+00 -4.201412e-01 -4.066078e-01 -8.968915e-01 > Atom coordinates: 4 H -6.897993e-01 -7.933847e-01 1.634473e+00 -3.650261e-01 -4.198411e-01 8.649258e-01 > Atom coordinates: 5 H 3.661070e+00 9.655384e-01 -1.826720e+00 1.937355e+00 5.109409e-01 -9.666588e-01 > Atom coordinates: 6 H 3.778251e+00 9.286717e-01 1.510179e+00 1.999364e+00 4.914319e-01 7.991522e-01 > Atom coordinates: 7 H 3.596258e+00 -1.928851e+00 -1.901794e-01 1.903058e+00 -1.020704e+00 -1.006386e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549381e-02 -9.448647e-02 7.887602e-01 4.524137e-02 -5.000009e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.288754e+00 -3.506905e+01 > Energy of MO: 1 occ -8.689357e-01 -2.364513e+01 > Energy of MO: 2 occ -5.576692e-01 -1.517507e+01 > Energy of MO: 3 occ -5.573973e-01 -1.516767e+01 > Energy of MO: 4 occ -5.065967e-01 -1.378531e+01 > Energy of MO: 5 occ -4.367065e-01 -1.188348e+01 > Energy of MO: 6 occ -4.362466e-01 -1.187097e+01 > Energy of MO: 7 unocc 1.366423e-01 3.718256e+00 > Energy of MO: 8 unocc 1.571793e-01 4.277101e+00 > Energy of MO: 9 unocc 1.640860e-01 4.465043e+00 > Energy of MO: 10 unocc 1.641928e-01 4.467948e+00 > Energy of MO: 11 unocc 1.840772e-01 5.009036e+00 > Energy of MO: 12 unocc 1.934220e-01 5.263322e+00 > Energy of MO: 13 unocc 1.936164e-01 5.268611e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230265e+01 -3.347748e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.177401e+01 5.925057e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -4.752573e-04 -5.355013e-04 4.582447e-03 4.638044e-03 -1.207984e-03 -1.361109e-03 1.164742e-02 1.178873e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -6.560481e-03 3.715378e-03 1.367419e-02 1.561497e-02 -1.667508e-02 9.443550e-03 3.475632e-02 3.968931e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 6.085224e-03 -4.250879e-03 -9.091740e-03 1.173711e-02 1.546710e-02 -1.080466e-02 -2.310890e-02 2.983275e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561946e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.568196e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.537303e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.567951e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.566135e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.536054e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.614955e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.479022e-02 > > > ====== Optimization Logs ====== > Energy difference: -1.705887e-05 [a.u.] > Max gradient: 1.837350e-03 [a.u.] > Rms gradient: 5.896418e-04 [a.u.] > > > > ========== START: Steepest Descent step 24 > > Number of Line search steps: 6 > > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 6.473990e-02 1.460707e-01 -4.827172e-02 3.425888e-02 7.729731e-02 -2.554429e-02 > Atom coordinates: 1 C 2.915980e+00 2.469814e-02 -1.399402e-01 1.543070e+00 1.306969e-02 -7.405314e-02 > Atom coordinates: 2 H -6.049233e-01 2.106902e+00 -1.304658e-02 -3.201116e-01 1.114925e+00 -6.903955e-03 > Atom coordinates: 3 H -7.932766e-01 -7.673956e-01 -1.694124e+00 -4.197839e-01 -4.060883e-01 -8.964919e-01 > Atom coordinates: 4 H -6.893406e-01 -7.923797e-01 1.633920e+00 -3.647833e-01 -4.193093e-01 8.646335e-01 > Atom coordinates: 5 H 3.661681e+00 9.671853e-01 -1.823265e+00 1.937678e+00 5.118124e-01 -9.648302e-01 > Atom coordinates: 6 H 3.777501e+00 9.302252e-01 1.509204e+00 1.998967e+00 4.922540e-01 7.986361e-01 > Atom coordinates: 7 H 3.595912e+00 -1.928965e+00 -1.886744e-01 1.902874e+00 -1.020764e+00 -9.984221e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549391e-02 -9.448642e-02 7.887602e-01 4.524143e-02 -5.000006e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.288800e+00 -3.507031e+01 > Energy of MO: 1 occ -8.688823e-01 -2.364368e+01 > Energy of MO: 2 occ -5.576337e-01 -1.517411e+01 > Energy of MO: 3 occ -5.573572e-01 -1.516658e+01 > Energy of MO: 4 occ -5.068678e-01 -1.379269e+01 > Energy of MO: 5 occ -4.365440e-01 -1.187906e+01 > Energy of MO: 6 occ -4.361265e-01 -1.186770e+01 > Energy of MO: 7 unocc 1.366521e-01 3.718524e+00 > Energy of MO: 8 unocc 1.571970e-01 4.277583e+00 > Energy of MO: 9 unocc 1.639266e-01 4.460706e+00 > Energy of MO: 10 unocc 1.641311e-01 4.466272e+00 > Energy of MO: 11 unocc 1.842161e-01 5.012814e+00 > Energy of MO: 12 unocc 1.933486e-01 5.261326e+00 > Energy of MO: 13 unocc 1.936342e-01 5.269096e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230266e+01 -3.347750e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.177430e+01 5.925136e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -4.959592e-03 2.217537e-03 4.737974e-03 7.208566e-03 -1.260603e-02 5.636418e-03 1.204273e-02 1.832235e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -7.822970e-03 4.838442e-04 1.076331e-02 1.331472e-02 -1.988401e-02 1.229809e-03 2.735762e-02 3.384266e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 2.863378e-03 1.733693e-03 -6.025340e-03 6.892702e-03 7.277982e-03 4.406608e-03 -1.531489e-02 1.751950e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562309e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.565435e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.532802e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.559482e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.561216e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.533652e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.589285e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.501009e-02 > > > ====== Optimization Logs ====== > Energy difference: -6.669531e-06 [a.u.] > Max gradient: 1.456197e-03 [a.u.] > Rms gradient: 4.791882e-04 [a.u.] > > > > ========== START: Steepest Descent step 25 > > Number of Line search steps: 4 > > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 6.500048e-02 1.465520e-01 -4.822968e-02 3.439677e-02 7.755199e-02 -2.552205e-02 > Atom coordinates: 1 C 2.915728e+00 2.444901e-02 -1.399960e-01 1.542937e+00 1.293786e-02 -7.408269e-02 > Atom coordinates: 2 H -6.052695e-01 2.102537e+00 -1.294078e-02 -3.202948e-01 1.112615e+00 -6.847963e-03 > Atom coordinates: 3 H -7.933206e-01 -7.673737e-01 -1.694613e+00 -4.198072e-01 -4.060766e-01 -8.967503e-01 > Atom coordinates: 4 H -6.892903e-01 -7.923578e-01 1.634506e+00 -3.647567e-01 -4.192977e-01 8.649433e-01 > Atom coordinates: 5 H 3.662623e+00 9.686804e-01 -1.823460e+00 1.938177e+00 5.126036e-01 -9.649333e-01 > Atom coordinates: 6 H 3.776864e+00 9.306931e-01 1.508697e+00 1.998630e+00 4.925015e-01 7.983679e-01 > Atom coordinates: 7 H 3.595848e+00 -1.929374e+00 -1.880114e-01 1.902841e+00 -1.020981e+00 -9.949135e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549388e-02 -9.448642e-02 7.887602e-01 4.524141e-02 -5.000006e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.288949e+00 -3.507438e+01 > Energy of MO: 1 occ -8.689565e-01 -2.364570e+01 > Energy of MO: 2 occ -5.575774e-01 -1.517257e+01 > Energy of MO: 3 occ -5.574691e-01 -1.516963e+01 > Energy of MO: 4 occ -5.069681e-01 -1.379541e+01 > Energy of MO: 5 occ -4.364389e-01 -1.187620e+01 > Energy of MO: 6 occ -4.362075e-01 -1.186991e+01 > Energy of MO: 7 unocc 1.366679e-01 3.718952e+00 > Energy of MO: 8 unocc 1.572435e-01 4.278846e+00 > Energy of MO: 9 unocc 1.640052e-01 4.462845e+00 > Energy of MO: 10 unocc 1.640512e-01 4.464095e+00 > Energy of MO: 11 unocc 1.842751e-01 5.014422e+00 > Energy of MO: 12 unocc 1.934622e-01 5.264417e+00 > Energy of MO: 13 unocc 1.935606e-01 5.267095e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230266e+01 -3.347751e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.177629e+01 5.925677e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -1.470463e-04 -1.355504e-03 3.176279e-03 3.456553e-03 -3.737544e-04 -3.445349e-03 8.073297e-03 8.785684e-03 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -2.944198e-03 -1.250426e-03 9.092341e-03 9.638596e-03 -7.483406e-03 -3.178266e-03 2.311043e-02 2.449887e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 2.797152e-03 -1.050788e-04 -5.916063e-03 6.544837e-03 7.109652e-03 -2.670836e-04 -1.503713e-02 1.663532e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562021e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.564853e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.531082e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.555250e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557510e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.533339e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.578998e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.512568e-02 > > > ====== Optimization Logs ====== > Energy difference: -3.650827e-06 [a.u.] > Max gradient: 8.084368e-04 [a.u.] > Rms gradient: 2.726820e-04 [a.u.] > > > > ========== START: Steepest Descent step 26 > > Number of Line search steps: 7 > > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 6.549669e-02 1.465040e-01 -4.818346e-02 3.465936e-02 7.752657e-02 -2.549759e-02 > Atom coordinates: 1 C 2.915452e+00 2.414015e-02 -1.402920e-01 1.542791e+00 1.277442e-02 -7.423933e-02 > Atom coordinates: 2 H -6.085377e-01 2.104546e+00 -1.260980e-02 -3.220243e-01 1.113678e+00 -6.672818e-03 > Atom coordinates: 3 H -7.927295e-01 -7.670046e-01 -1.694204e+00 -4.194944e-01 -4.058814e-01 -8.965343e-01 > Atom coordinates: 4 H -6.885762e-01 -7.920273e-01 1.634298e+00 -3.643788e-01 -4.191228e-01 8.648333e-01 > Atom coordinates: 5 H 3.663141e+00 9.694967e-01 -1.821591e+00 1.938451e+00 5.130356e-01 -9.639446e-01 > Atom coordinates: 6 H 3.776015e+00 9.315328e-01 1.508345e+00 1.998181e+00 4.929459e-01 7.981818e-01 > Atom coordinates: 7 H 3.595514e+00 -1.929484e+00 -1.870819e-01 1.902664e+00 -1.021039e+00 -9.899946e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549393e-02 -9.448638e-02 7.887601e-01 4.524144e-02 -5.000004e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.288983e+00 -3.507529e+01 > Energy of MO: 1 occ -8.689134e-01 -2.364453e+01 > Energy of MO: 2 occ -5.575724e-01 -1.517244e+01 > Energy of MO: 3 occ -5.574552e-01 -1.516925e+01 > Energy of MO: 4 occ -5.070930e-01 -1.379881e+01 > Energy of MO: 5 occ -4.363544e-01 -1.187390e+01 > Energy of MO: 6 occ -4.361533e-01 -1.186843e+01 > Energy of MO: 7 unocc 1.366768e-01 3.719195e+00 > Energy of MO: 8 unocc 1.572479e-01 4.278966e+00 > Energy of MO: 9 unocc 1.639227e-01 4.460599e+00 > Energy of MO: 10 unocc 1.640276e-01 4.463455e+00 > Energy of MO: 11 unocc 1.843375e-01 5.016118e+00 > Energy of MO: 12 unocc 1.934262e-01 5.263438e+00 > Energy of MO: 13 unocc 1.935723e-01 5.267412e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230266e+01 -3.347751e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.177655e+01 5.925749e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -2.556289e-03 3.293971e-04 3.056229e-03 3.997956e-03 -6.497439e-03 8.372440e-04 7.768160e-03 1.016179e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -3.607499e-03 -2.392229e-03 6.993924e-03 8.225070e-03 -9.169349e-03 -6.080440e-03 1.777679e-02 2.090605e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 1.051210e-03 2.721626e-03 -3.937695e-03 4.900789e-03 2.671909e-03 6.917684e-03 -1.000862e-02 1.245657e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562400e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563560e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.531431e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.550238e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.554366e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.533633e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.564438e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.525499e-02 > > > ====== Optimization Logs ====== > Energy difference: -1.675414e-06 [a.u.] > Max gradient: 8.907940e-04 [a.u.] > Rms gradient: 2.588561e-04 [a.u.] > > > > ========== START: Steepest Descent step 27 > > Number of Line search steps: 4 < Atom coordinates: 0 C 6.521050e-02 1.468670e-01 -4.938129e-02 3.450791e-02 7.771869e-02 -2.613145e-02 < Atom coordinates: 1 C 2.915898e+00 2.490668e-02 -1.396232e-01 1.543027e+00 1.318005e-02 -7.388540e-02 < Atom coordinates: 2 H -6.207437e-01 2.098690e+00 -1.459794e-02 -3.284834e-01 1.110579e+00 -7.724899e-03 < Atom coordinates: 3 H -7.895827e-01 -7.718540e-01 -1.694784e+00 -4.178292e-01 -4.084476e-01 -8.968410e-01 < Atom coordinates: 4 H -6.854899e-01 -7.947218e-01 1.634183e+00 -3.627456e-01 -4.205486e-01 8.647722e-01 < Atom coordinates: 5 H 3.672550e+00 9.781913e-01 -1.814127e+00 1.943430e+00 5.176365e-01 -9.599945e-01 < Atom coordinates: 6 H 3.774132e+00 9.234374e-01 1.515046e+00 1.997185e+00 4.886620e-01 8.017276e-01 < Atom coordinates: 7 H 3.592057e+00 -1.930148e+00 -1.922579e-01 1.900835e+00 -1.021390e+00 -1.017385e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448630e-02 7.887601e-01 4.524135e-02 -5.000000e-02 > Atom coordinates: 0 C 6.558534e-02 1.467984e-01 -4.816418e-02 3.470627e-02 7.768237e-02 -2.548739e-02 > Atom coordinates: 1 C 2.915346e+00 2.402753e-02 -1.403168e-01 1.542735e+00 1.271482e-02 -7.425243e-02 > Atom coordinates: 2 H -6.085874e-01 2.102015e+00 -1.252618e-02 -3.220506e-01 1.112339e+00 -6.628571e-03 > Atom coordinates: 3 H -7.927162e-01 -7.670946e-01 -1.694483e+00 -4.194873e-01 -4.059290e-01 -8.966819e-01 > Atom coordinates: 4 H -6.883780e-01 -7.921391e-01 1.634652e+00 -3.642739e-01 -4.191819e-01 8.650204e-01 > Atom coordinates: 5 H 3.663714e+00 9.701741e-01 -1.821857e+00 1.938754e+00 5.133940e-01 -9.640853e-01 > Atom coordinates: 6 H 3.775551e+00 9.316974e-01 1.508185e+00 1.997936e+00 4.930330e-01 7.980973e-01 > Atom coordinates: 7 H 3.595448e+00 -1.929761e+00 -1.867488e-01 1.902629e+00 -1.021186e+00 -9.882322e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549391e-02 -9.448638e-02 7.887601e-01 4.524143e-02 -5.000004e-02 < Energy of MO: 0 occ -1.288714e+00 -3.506796e+01 < Energy of MO: 1 occ -8.690869e-01 -2.364925e+01 < Energy of MO: 2 occ -5.573851e-01 -1.516734e+01 < Energy of MO: 3 occ -5.573397e-01 -1.516611e+01 < Energy of MO: 4 occ -5.071449e-01 -1.380023e+01 < Energy of MO: 5 occ -4.362577e-01 -1.187127e+01 < Energy of MO: 6 occ -4.362271e-01 -1.187044e+01 < Energy of MO: 7 unocc 1.365940e-01 3.716941e+00 < Energy of MO: 8 unocc 1.572818e-01 4.279891e+00 < Energy of MO: 9 unocc 1.639092e-01 4.460233e+00 < Energy of MO: 10 unocc 1.639662e-01 4.461783e+00 < Energy of MO: 11 unocc 1.843862e-01 5.017443e+00 < Energy of MO: 12 unocc 1.934413e-01 5.263847e+00 < Energy of MO: 13 unocc 1.934884e-01 5.265130e+00 > Energy of MO: 0 occ -1.289061e+00 -3.507742e+01 > Energy of MO: 1 occ -8.689495e-01 -2.364551e+01 > Energy of MO: 2 occ -5.575494e-01 -1.517181e+01 > Energy of MO: 3 occ -5.575169e-01 -1.517093e+01 > Energy of MO: 4 occ -5.071275e-01 -1.379975e+01 > Energy of MO: 5 occ -4.363067e-01 -1.187261e+01 > Energy of MO: 6 occ -4.362045e-01 -1.186982e+01 > Energy of MO: 7 unocc 1.366863e-01 3.719453e+00 > Energy of MO: 8 unocc 1.572685e-01 4.279528e+00 > Energy of MO: 9 unocc 1.639674e-01 4.461816e+00 > Energy of MO: 10 unocc 1.639962e-01 4.462601e+00 > Energy of MO: 11 unocc 1.843582e-01 5.016683e+00 > Energy of MO: 12 unocc 1.934908e-01 5.265193e+00 > Energy of MO: 13 unocc 1.935323e-01 5.266325e+00 < Core repulsion energy: 2.177320e+01 5.924835e+02 > Core repulsion energy: 2.177761e+01 5.926036e+02 < Total Dipole moment(SCF): 6.710241e-04 3.881045e-03 -3.682188e-04 3.955802e-03 1.705573e-03 9.864634e-03 -9.359189e-04 1.005465e-02 > Total Dipole moment(SCF): 2.818637e-04 -1.616466e-03 2.118066e-03 2.679293e-03 7.164263e-04 -4.108648e-03 5.383587e-03 6.810086e-03 < Electronic Dipole moment(SCF): 8.843089e-04 1.010615e-02 -6.204790e-04 1.016372e-02 2.247689e-03 2.568727e-02 -1.577101e-03 2.583360e-02 > Electronic Dipole moment(SCF): -9.061367e-04 -2.898213e-03 6.012246e-03 6.735564e-03 -2.303170e-03 -7.366524e-03 1.528161e-02 1.712010e-02 < Core Dipole moment: -2.132848e-04 -6.225102e-03 2.522602e-04 6.233861e-03 -5.421159e-04 -1.582263e-02 6.411817e-04 1.584490e-02 > Core Dipole moment: 1.188000e-03 1.281747e-03 -3.894181e-03 4.268356e-03 3.019597e-03 3.257876e-03 -9.898022e-03 1.084908e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561488e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561504e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.552249e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530408e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.532061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.546981e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.542128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.526098e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562280e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563446e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.531793e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.548222e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.552314e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534161e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.559956e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.530809e-02 < Energy difference: -9.285132e-07 [a.u.] < Max gradient: 3.418059e-04 [a.u.] < Rms gradient: 1.491787e-04 [a.u.] > Energy difference: -1.057469e-06 [a.u.] > Max gradient: 3.393324e-04 [a.u.] > Rms gradient: 1.298155e-04 [a.u.] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_steepest.in > temp.dat command: diff c2h6_pm3pddg_opt_steepest.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 ------------------------------------------------ ---- Test of PM3/PDDG/Conjugate gradient ------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_conjugate.in > temp.dat command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 > Energy of MO: 0 occ -1.201186e+00 -3.268619e+01 > Energy of MO: 1 occ -8.456553e-01 -2.301163e+01 > Energy of MO: 2 occ -5.439307e-01 -1.480123e+01 > Energy of MO: 3 occ -5.381622e-01 -1.464426e+01 > Energy of MO: 4 occ -4.850949e-01 -1.320021e+01 > Energy of MO: 5 occ -4.255187e-01 -1.157905e+01 > Energy of MO: 6 occ -3.397231e-01 -9.244410e+00 > Energy of MO: 7 unocc -2.311847e-03 -6.290907e-02 > Energy of MO: 8 unocc 7.092150e-02 1.929888e+00 > Energy of MO: 9 unocc 1.533629e-01 4.173251e+00 > Energy of MO: 10 unocc 1.745137e-01 4.748798e+00 > Energy of MO: 11 unocc 1.848125e-01 5.029045e+00 > Energy of MO: 12 unocc 2.130470e-01 5.797351e+00 > Energy of MO: 13 unocc 2.340418e-01 6.368653e+00 < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 > Electronic energy(SCF): -1.191785e+01 -3.243037e+02 < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 > Total Dipole moment(SCF): 5.195219e-01 2.912118e-01 -2.625658e-01 6.508825e-01 1.320493e+00 7.401866e-01 -6.673758e-01 1.654379e+00 < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 > Electronic Dipole moment(SCF): 7.631868e-01 4.336589e-01 -2.625658e-01 9.162177e-01 1.939828e+00 1.102251e+00 -6.673758e-01 2.328794e+00 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -8.927931e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -4.041712e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 5.658927e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.518306e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -1.156967e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.314243e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.103144e-01 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.215092e-01 < Number of Line search steps: 4 > Number of Line search steps: 2 < Atom coordinates: 0 C -1.589912e-01 1.879736e-01 -2.051170e-02 -8.413452e-02 9.947136e-02 -1.085432e-02 < Atom coordinates: 1 C 3.159995e+00 -3.644185e-04 -1.683845e-01 1.672197e+00 -1.928420e-04 -8.910524e-02 < Atom coordinates: 2 H -7.458467e-01 2.160069e+00 -3.864139e-03 -3.946851e-01 1.143059e+00 -2.044814e-03 < Atom coordinates: 3 H -5.810380e-01 -9.268948e-01 -1.695602e+00 -3.074721e-01 -4.904916e-01 -8.972737e-01 < Atom coordinates: 4 H -7.691618e-01 -9.677705e-01 1.687068e+00 -4.070229e-01 -5.121221e-01 8.927582e-01 < Atom coordinates: 5 H 3.800798e+00 1.118618e+00 -1.960094e+00 2.011295e+00 5.919469e-01 -1.037237e+00 < Atom coordinates: 6 H 3.593669e+00 1.017036e+00 1.591912e+00 1.901688e+00 5.381921e-01 8.424033e-01 < Atom coordinates: 7 H 3.407339e+00 -2.086228e+00 -1.872490e-01 1.803086e+00 -1.103984e+00 -9.908790e-02 > Atom coordinates: 0 C -2.167857e-01 1.969807e-01 -1.076536e-02 -1.147181e-01 1.042377e-01 -5.696785e-03 > Atom coordinates: 1 C 3.234314e+00 -7.848844e-03 -1.805629e-01 1.711525e+00 -4.153429e-03 -9.554975e-02 > Atom coordinates: 2 H -7.431538e-01 2.148934e+00 1.190373e-02 -3.932600e-01 1.137167e+00 6.299180e-03 > Atom coordinates: 3 H -5.102736e-01 -9.711029e-01 -1.678603e+00 -2.700251e-01 -5.138855e-01 -8.882782e-01 > Atom coordinates: 4 H -7.230958e-01 -9.405595e-01 1.615478e+00 -3.826458e-01 -4.977226e-01 8.548741e-01 > Atom coordinates: 5 H 3.619091e+00 1.066819e+00 -1.843023e+00 1.915140e+00 5.645365e-01 -9.752856e-01 > Atom coordinates: 6 H 3.517037e+00 1.008237e+00 1.544148e+00 1.861136e+00 5.335363e-01 8.171277e-01 > Atom coordinates: 7 H 3.349178e+00 -2.015651e+00 -1.887421e-01 1.772309e+00 -1.066636e+00 -9.987804e-02 < Center of Mass: 1.490538e+00 8.549148e-02 -9.448632e-02 7.887586e-01 4.524014e-02 -5.000001e-02 > Center of Mass: 1.490535e+00 8.549126e-02 -9.448597e-02 7.887573e-01 4.524003e-02 -4.999982e-02 < Energy of MO: 0 occ -1.219627e+00 -3.318800e+01 < Energy of MO: 1 occ -8.641984e-01 -2.351622e+01 < Energy of MO: 2 occ -5.571492e-01 -1.516092e+01 < Energy of MO: 3 occ -5.350113e-01 -1.455851e+01 < Energy of MO: 4 occ -4.662780e-01 -1.268817e+01 < Energy of MO: 5 occ -4.550403e-01 -1.238238e+01 < Energy of MO: 6 occ -4.227500e-01 -1.150370e+01 < Energy of MO: 7 unocc 1.043408e-01 2.839281e+00 < Energy of MO: 8 unocc 1.366743e-01 3.719126e+00 < Energy of MO: 9 unocc 1.517793e-01 4.130157e+00 < Energy of MO: 10 unocc 1.708684e-01 4.649604e+00 < Energy of MO: 11 unocc 1.813610e-01 4.935123e+00 < Energy of MO: 12 unocc 1.836028e-01 4.996128e+00 < Energy of MO: 13 unocc 1.952250e-01 5.312384e+00 > Energy of MO: 0 occ -1.237132e+00 -3.366433e+01 > Energy of MO: 1 occ -8.815463e-01 -2.398829e+01 > Energy of MO: 2 occ -5.661405e-01 -1.540559e+01 > Energy of MO: 3 occ -5.447401e-01 -1.482325e+01 > Energy of MO: 4 occ -4.808977e-01 -1.308600e+01 > Energy of MO: 5 occ -4.646726e-01 -1.264448e+01 > Energy of MO: 6 occ -4.038015e-01 -1.098809e+01 > Energy of MO: 7 unocc 8.456737e-02 2.301214e+00 > Energy of MO: 8 unocc 1.407265e-01 3.829393e+00 > Energy of MO: 9 unocc 1.536718e-01 4.181656e+00 > Energy of MO: 10 unocc 1.797679e-01 4.891772e+00 > Energy of MO: 11 unocc 1.902164e-01 5.176094e+00 > Energy of MO: 12 unocc 1.908865e-01 5.194328e+00 > Energy of MO: 13 unocc 1.998039e-01 5.436983e+00 < Electronic energy(SCF): -1.226407e+01 -3.337249e+02 > Electronic energy(SCF): -1.225044e+01 -3.333541e+02 < Core repulsion energy: 2.088410e+01 5.682897e+02 > Core repulsion energy: 2.111287e+01 5.745151e+02 < Total Dipole moment(SCF): 2.787559e-01 8.917674e-02 -4.031188e-02 2.954359e-01 7.085269e-01 2.266647e-01 -1.024626e-01 7.509233e-01 > Total Dipole moment(SCF): 1.498677e-01 8.949336e-02 -1.256868e-02 1.750067e-01 3.809257e-01 2.274695e-01 -3.194639e-02 4.448228e-01 < Electronic Dipole moment(SCF): 4.365507e-01 2.208253e-01 -3.970657e-02 4.908329e-01 1.109601e+00 5.612820e-01 -1.009241e-01 1.247573e+00 > Electronic Dipole moment(SCF): 4.385416e-01 2.332021e-01 -3.122601e-02 4.976716e-01 1.114662e+00 5.927408e-01 -7.936861e-02 1.264955e+00 < Core Dipole moment: -1.577949e-01 -1.316485e-01 -6.053041e-04 2.055016e-01 -4.010746e-01 -3.346172e-01 -1.538530e-03 5.223332e-01 > Core Dipole moment: -2.886739e-01 -1.437088e-01 1.865733e-02 3.230061e-01 -7.337360e-01 -3.652714e-01 4.742221e-02 8.209997e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.026703e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.837785e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.064646e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.691117e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.134617e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 1.017840e-01 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.512231e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.048206e-01 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.276909e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.943065e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.143069e-01 > Mulliken charge(SCF): 0 3 H 1.000000e+00 9.286769e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 9.306729e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.064568e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.024276e-01 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.128712e-01 < Energy difference: -1.894450e-02 [a.u.] < Max gradient: 8.010146e-02 [a.u.] < Rms gradient: 2.656751e-02 [a.u.] > Energy difference: -3.325955e-01 [a.u.] > Max gradient: 1.091244e-01 [a.u.] > Rms gradient: 3.087192e-02 [a.u.] < Number of Line search steps: 8 > Number of Line search steps: 2 < Atom coordinates: 0 C -9.892098e-02 1.669435e-01 -2.123191e-02 -5.234673e-02 8.834270e-02 -1.123544e-02 < Atom coordinates: 1 C 3.092127e+00 1.693385e-02 -1.703636e-01 1.636283e+00 8.961009e-03 -9.015253e-02 < Atom coordinates: 2 H -7.734971e-01 2.125659e+00 -1.138456e-02 -4.093170e-01 1.124850e+00 -6.024448e-03 < Atom coordinates: 3 H -7.335245e-01 -8.546932e-01 -1.713118e+00 -3.881644e-01 -4.522842e-01 -9.065428e-01 < Atom coordinates: 4 H -7.418781e-01 -8.210856e-01 1.567875e+00 -3.925850e-01 -4.344998e-01 8.296836e-01 < Atom coordinates: 5 H 3.762064e+00 9.541916e-01 -1.753905e+00 1.990798e+00 5.049364e-01 -9.281264e-01 < Atom coordinates: 6 H 3.740536e+00 9.541205e-01 1.558030e+00 1.979406e+00 5.048988e-01 8.244740e-01 < Atom coordinates: 7 H 3.545010e+00 -1.998878e+00 -1.831499e-01 1.875939e+00 -1.057761e+00 -9.691876e-02 > Atom coordinates: 0 C -2.189088e-01 1.967492e-01 -1.794290e-02 -1.158415e-01 1.041152e-01 -9.494971e-03 > Atom coordinates: 1 C 3.235639e+00 -8.744771e-03 -1.741195e-01 1.712226e+00 -4.627533e-03 -9.214008e-02 > Atom coordinates: 2 H -7.666686e-01 2.154629e+00 1.510018e-02 -4.057035e-01 1.140181e+00 7.990673e-03 > Atom coordinates: 3 H -5.469057e-01 -9.497355e-01 -1.673753e+00 -2.894100e-01 -5.025784e-01 -8.857121e-01 > Atom coordinates: 4 H -7.465472e-01 -9.538457e-01 1.673431e+00 -3.950558e-01 -5.047534e-01 8.855414e-01 > Atom coordinates: 5 H 3.608744e+00 1.109784e+00 -1.930102e+00 1.909665e+00 5.872723e-01 -1.021366e+00 > Atom coordinates: 6 H 3.564107e+00 1.011866e+00 1.574564e+00 1.886044e+00 5.354562e-01 8.332231e-01 > Atom coordinates: 7 H 3.405570e+00 -2.062580e+00 -1.893253e-01 1.802150e+00 -1.091470e+00 -1.001867e-01 < Center of Mass: 1.490539e+00 8.549202e-02 -9.448593e-02 7.887592e-01 4.524043e-02 -4.999980e-02 > Center of Mass: 1.490536e+00 8.549142e-02 -9.448586e-02 7.887574e-01 4.524011e-02 -4.999976e-02 < Energy of MO: 0 occ -1.250511e+00 -3.402842e+01 < Energy of MO: 1 occ -8.895102e-01 -2.420500e+01 < Energy of MO: 2 occ -5.521692e-01 -1.502541e+01 < Energy of MO: 3 occ -5.474063e-01 -1.489580e+01 < Energy of MO: 4 occ -4.669745e-01 -1.270712e+01 < Energy of MO: 5 occ -4.595821e-01 -1.250597e+01 < Energy of MO: 6 occ -4.471685e-01 -1.216817e+01 < Energy of MO: 7 unocc 1.158462e-01 3.152360e+00 < Energy of MO: 8 unocc 1.528501e-01 4.159296e+00 < Energy of MO: 9 unocc 1.640458e-01 4.463950e+00 < Energy of MO: 10 unocc 1.746915e-01 4.753636e+00 < Energy of MO: 11 unocc 1.821056e-01 4.955386e+00 < Energy of MO: 12 unocc 1.904594e-01 5.182706e+00 < Energy of MO: 13 unocc 1.982338e-01 5.394259e+00 > Energy of MO: 0 occ -1.221082e+00 -3.322759e+01 > Energy of MO: 1 occ -8.744599e-01 -2.379546e+01 > Energy of MO: 2 occ -5.600058e-01 -1.523865e+01 > Energy of MO: 3 occ -5.401154e-01 -1.469741e+01 > Energy of MO: 4 occ -4.768062e-01 -1.297466e+01 > Energy of MO: 5 occ -4.604532e-01 -1.252967e+01 > Energy of MO: 6 occ -4.049118e-01 -1.101830e+01 > Energy of MO: 7 unocc 8.659926e-02 2.356505e+00 > Energy of MO: 8 unocc 1.369484e-01 3.726586e+00 > Energy of MO: 9 unocc 1.516338e-01 4.126198e+00 > Energy of MO: 10 unocc 1.768653e-01 4.812788e+00 > Energy of MO: 11 unocc 1.858921e-01 5.058422e+00 > Energy of MO: 12 unocc 1.878832e-01 5.112603e+00 > Energy of MO: 13 unocc 1.974318e-01 5.372437e+00 < Electronic energy(SCF): -1.228337e+01 -3.342501e+02 > Electronic energy(SCF): -1.225248e+01 -3.334096e+02 < Core repulsion energy: 2.131296e+01 5.799599e+02 > Core repulsion energy: 2.090159e+01 5.687658e+02 < Total Dipole moment(SCF): 2.992494e-02 6.749308e-02 -1.605937e-04 7.382983e-02 7.606162e-02 1.715503e-01 -4.081885e-04 1.876567e-01 > Total Dipole moment(SCF): 2.799602e-01 7.893499e-02 -1.462765e-02 2.912429e-01 7.115881e-01 2.006328e-01 -3.717977e-02 7.402658e-01 < Electronic Dipole moment(SCF): 1.259592e-01 1.695839e-01 -2.093488e-02 2.122798e-01 3.201565e-01 4.310394e-01 -5.321117e-02 5.395614e-01 > Electronic Dipole moment(SCF): 5.623101e-01 2.137138e-01 -3.910011e-02 6.028226e-01 1.429250e+00 5.432065e-01 -9.938259e-02 1.532223e+00 < Core Dipole moment: -9.603429e-02 -1.020908e-01 2.077429e-02 1.416922e-01 -2.440949e-01 -2.594890e-01 5.280299e-02 3.601458e-01 > Core Dipole moment: -2.823499e-01 -1.347789e-01 2.447247e-02 3.138243e-01 -7.176620e-01 -3.425737e-01 6.220281e-02 7.976620e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.713337e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.604142e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.407595e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.212163e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.669577e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.150144e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616819e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.118497e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.246030e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.927025e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.120112e-01 > Mulliken charge(SCF): 0 3 H 1.000000e+00 9.215787e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 9.170519e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.071106e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.023456e-01 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.119751e-01 < Energy difference: -1.930184e-02 [a.u.] < Max gradient: 8.483699e-02 [a.u.] < Rms gradient: 2.771070e-02 [a.u.] > Energy difference: -2.037659e-03 [a.u.] > Max gradient: 1.010015e-01 [a.u.] > Rms gradient: 2.917552e-02 [a.u.] < Number of Line search steps: 7 > Number of Line search steps: 9 < Atom coordinates: 0 C -2.580161e-02 1.603253e-01 -4.513535e-02 -1.365362e-02 8.484049e-02 -2.388460e-02 < Atom coordinates: 1 C 3.007412e+00 1.888035e-02 -1.438534e-01 1.591454e+00 9.991050e-03 -7.612395e-02 < Atom coordinates: 2 H -7.666331e-01 2.071188e+00 -1.781642e-02 -4.056847e-01 1.096025e+00 -9.428043e-03 < Atom coordinates: 3 H -8.426861e-01 -7.771393e-01 -1.700284e+00 -4.459303e-01 -4.112444e-01 -8.997517e-01 < Atom coordinates: 4 H -7.957159e-01 -8.377423e-01 1.696662e+00 -4.210747e-01 -4.433141e-01 8.978348e-01 < Atom coordinates: 5 H 3.837354e+00 9.917027e-01 -1.877287e+00 2.030640e+00 5.247865e-01 -9.934177e-01 < Atom coordinates: 6 H 3.853636e+00 8.953161e-01 1.515246e+00 2.039256e+00 4.737809e-01 8.018337e-01 < Atom coordinates: 7 H 3.650981e+00 -1.928322e+00 -1.832451e-01 1.932016e+00 -1.020424e+00 -9.696913e-02 > Atom coordinates: 0 C -1.553427e-01 1.700139e-01 -1.090346e-02 -8.220384e-02 8.996748e-02 -5.769865e-03 > Atom coordinates: 1 C 3.154611e+00 1.114282e-02 -1.758240e-01 1.669348e+00 5.896526e-03 -9.304206e-02 > Atom coordinates: 2 H -8.121791e-01 2.173603e+00 -2.426242e-03 -4.297867e-01 1.150221e+00 -1.283912e-03 > Atom coordinates: 3 H -7.320281e-01 -8.977049e-01 -1.742724e+00 -3.873726e-01 -4.750450e-01 -9.222096e-01 > Atom coordinates: 4 H -7.441677e-01 -8.037276e-01 1.555111e+00 -3.937966e-01 -4.253143e-01 8.229294e-01 > Atom coordinates: 5 H 3.692392e+00 9.718486e-01 -1.780005e+00 1.953930e+00 5.142801e-01 -9.419383e-01 > Atom coordinates: 6 H 3.750239e+00 9.740187e-01 1.570045e+00 1.984541e+00 5.154285e-01 8.308320e-01 > Atom coordinates: 7 H 3.572190e+00 -2.026293e+00 -1.936817e-01 1.890321e+00 -1.072268e+00 -1.024919e-01 < Center of Mass: 1.490541e+00 8.549270e-02 -9.448631e-02 7.887601e-01 4.524079e-02 -5.000000e-02 > Center of Mass: 1.490538e+00 8.549241e-02 -9.448663e-02 7.887587e-01 4.524064e-02 -5.000017e-02 < Energy of MO: 0 occ -1.249444e+00 -3.399936e+01 < Energy of MO: 1 occ -8.807761e-01 -2.396733e+01 < Energy of MO: 2 occ -5.459357e-01 -1.485578e+01 < Energy of MO: 3 occ -5.412447e-01 -1.472814e+01 < Energy of MO: 4 occ -4.879888e-01 -1.327896e+01 < Energy of MO: 5 occ -4.449338e-01 -1.210736e+01 < Energy of MO: 6 occ -4.413588e-01 -1.201008e+01 < Energy of MO: 7 unocc 1.245032e-01 3.387933e+00 < Energy of MO: 8 unocc 1.544994e-01 4.204175e+00 < Energy of MO: 9 unocc 1.616561e-01 4.398921e+00 < Energy of MO: 10 unocc 1.692345e-01 4.605143e+00 < Energy of MO: 11 unocc 1.774733e-01 4.829333e+00 < Energy of MO: 12 unocc 1.873752e-01 5.098778e+00 < Energy of MO: 13 unocc 1.928314e-01 5.247252e+00 > Energy of MO: 0 occ -1.234426e+00 -3.359070e+01 > Energy of MO: 1 occ -8.906420e-01 -2.423580e+01 > Energy of MO: 2 occ -5.498601e-01 -1.496258e+01 > Energy of MO: 3 occ -5.444677e-01 -1.481584e+01 > Energy of MO: 4 occ -4.678227e-01 -1.273020e+01 > Energy of MO: 5 occ -4.612040e-01 -1.255010e+01 > Energy of MO: 6 occ -4.359574e-01 -1.186310e+01 > Energy of MO: 7 unocc 1.046493e-01 2.847676e+00 > Energy of MO: 8 unocc 1.484486e-01 4.039524e+00 > Energy of MO: 9 unocc 1.580330e-01 4.300330e+00 > Energy of MO: 10 unocc 1.751028e-01 4.764827e+00 > Energy of MO: 11 unocc 1.869772e-01 5.087951e+00 > Energy of MO: 12 unocc 1.883254e-01 5.124637e+00 > Energy of MO: 13 unocc 1.994358e-01 5.426967e+00 < Electronic energy(SCF): -1.229478e+01 -3.345605e+02 > Electronic energy(SCF): -1.227081e+01 -3.339083e+02 < Core repulsion energy: 2.127617e+01 5.789588e+02 > Core repulsion energy: 2.109740e+01 5.740941e+02 < Total Dipole moment(SCF): -1.859298e-03 3.941376e-02 -1.302676e-02 4.155235e-02 -4.725865e-03 1.001798e-01 -3.311073e-02 1.056156e-01 > Total Dipole moment(SCF): 4.505937e-02 7.659123e-02 -1.860593e-02 9.078956e-02 1.145295e-01 1.946755e-01 -4.729156e-02 2.307641e-01 < Electronic Dipole moment(SCF): 2.331902e-03 1.045025e-01 -1.315473e-02 1.053531e-01 5.927104e-03 2.656190e-01 -3.343600e-02 2.677808e-01 > Electronic Dipole moment(SCF): 1.891089e-01 1.571335e-01 -8.235254e-04 2.458735e-01 4.806670e-01 3.993935e-01 -2.093193e-03 6.249482e-01 < Core Dipole moment: -4.191199e-03 -6.508879e-02 1.279713e-04 6.522372e-02 -1.065297e-02 -1.654392e-01 3.252707e-04 1.657822e-01 > Core Dipole moment: -1.440495e-01 -8.054223e-02 -1.778240e-02 1.659926e-01 -3.661374e-01 -2.047180e-01 -4.519837e-02 4.219111e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.516344e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.511081e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.556347e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.182365e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.398536e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.573173e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.284808e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.279022e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.813913e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.646689e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.727580e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.437403e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.616283e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 9.290834e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.983912e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.550001e-02 < Energy difference: -1.140782e-02 [a.u.] < Max gradient: 3.802645e-02 [a.u.] < Rms gradient: 1.498720e-02 [a.u.] > Energy difference: -1.832610e-02 [a.u.] > Max gradient: 9.351023e-02 [a.u.] > Rms gradient: 3.304329e-02 [a.u.] < Atom coordinates: 0 C -2.330174e-03 1.511371e-01 -4.214201e-02 -1.233075e-03 7.997832e-02 -2.230059e-02 < Atom coordinates: 1 C 2.982602e+00 2.607795e-02 -1.480452e-01 1.578325e+00 1.379986e-02 -7.834212e-02 < Atom coordinates: 2 H -7.522540e-01 2.092461e+00 -1.443430e-02 -3.980756e-01 1.107283e+00 -7.638302e-03 < Atom coordinates: 3 H -8.470580e-01 -7.687862e-01 -1.690965e+00 -4.482438e-01 -4.068241e-01 -8.948203e-01 < Atom coordinates: 4 H -7.456633e-01 -7.821578e-01 1.610002e+00 -3.945880e-01 -4.139001e-01 8.519765e-01 < Atom coordinates: 5 H 3.776429e+00 9.404542e-01 -1.786230e+00 1.998400e+00 4.976669e-01 -9.452323e-01 < Atom coordinates: 6 H 3.861679e+00 9.008710e-01 1.517718e+00 2.043512e+00 4.767204e-01 8.031420e-01 < Atom coordinates: 7 H 3.659758e+00 -1.944111e+00 -1.885307e-01 1.936660e+00 -1.028779e+00 -9.976616e-02 > Atom coordinates: 0 C -1.004147e-01 1.677532e-01 -3.405362e-02 -5.313718e-02 8.877118e-02 -1.802040e-02 > Atom coordinates: 1 C 3.086801e+00 1.246083e-02 -1.545492e-01 1.633465e+00 6.593986e-03 -8.178394e-02 > Atom coordinates: 2 H -7.952024e-01 2.094150e+00 -1.315605e-02 -4.208030e-01 1.108176e+00 -6.961881e-03 > Atom coordinates: 3 H -8.119401e-01 -8.163738e-01 -1.700881e+00 -4.296602e-01 -4.320064e-01 -9.000672e-01 > Atom coordinates: 4 H -8.187675e-01 -8.536743e-01 1.710521e+00 -4.332731e-01 -4.517450e-01 9.051686e-01 > Atom coordinates: 5 H 3.802963e+00 1.013123e+00 -1.897370e+00 2.012441e+00 5.361213e-01 -1.004045e+00 > Atom coordinates: 6 H 3.847423e+00 9.300370e-01 1.527639e+00 2.035968e+00 4.921544e-01 8.083918e-01 > Atom coordinates: 7 H 3.655531e+00 -1.964279e+00 -1.980788e-01 1.934424e+00 -1.039452e+00 -1.048188e-01 < Center of Mass: 1.490541e+00 8.549298e-02 -9.448613e-02 7.887602e-01 4.524094e-02 -4.999991e-02 > Center of Mass: 1.490540e+00 8.549255e-02 -9.448636e-02 7.887597e-01 4.524071e-02 -5.000003e-02 < Energy of MO: 0 occ -1.264641e+00 -3.441290e+01 < Energy of MO: 1 occ -8.847706e-01 -2.407603e+01 < Energy of MO: 2 occ -5.495258e-01 -1.495348e+01 < Energy of MO: 3 occ -5.457559e-01 -1.485089e+01 < Energy of MO: 4 occ -4.956854e-01 -1.348840e+01 < Energy of MO: 5 occ -4.443618e-01 -1.209180e+01 < Energy of MO: 6 occ -4.409444e-01 -1.199880e+01 < Energy of MO: 7 unocc 1.280585e-01 3.484677e+00 < Energy of MO: 8 unocc 1.582956e-01 4.307478e+00 < Energy of MO: 9 unocc 1.648888e-01 4.486889e+00 < Energy of MO: 10 unocc 1.682260e-01 4.577698e+00 < Energy of MO: 11 unocc 1.808348e-01 4.920806e+00 < Energy of MO: 12 unocc 1.902533e-01 5.177098e+00 < Energy of MO: 13 unocc 1.937998e-01 5.273602e+00 > Energy of MO: 0 occ -1.230786e+00 -3.349167e+01 > Energy of MO: 1 occ -8.845052e-01 -2.406880e+01 > Energy of MO: 2 occ -5.446789e-01 -1.482159e+01 > Energy of MO: 3 occ -5.381429e-01 -1.464373e+01 > Energy of MO: 4 occ -4.649998e-01 -1.265339e+01 > Energy of MO: 5 occ -4.534692e-01 -1.233962e+01 > Energy of MO: 6 occ -4.492566e-01 -1.222499e+01 > Energy of MO: 7 unocc 1.150778e-01 3.131451e+00 > Energy of MO: 8 unocc 1.514630e-01 4.121552e+00 > Energy of MO: 9 unocc 1.635832e-01 4.451361e+00 > Energy of MO: 10 unocc 1.707062e-01 4.645189e+00 > Energy of MO: 11 unocc 1.752264e-01 4.768192e+00 > Energy of MO: 12 unocc 1.869649e-01 5.087615e+00 > Energy of MO: 13 unocc 1.929628e-01 5.250828e+00 < Electronic energy(SCF): -1.229891e+01 -3.346731e+02 > Electronic energy(SCF): -1.228611e+01 -3.343247e+02 < Core repulsion energy: 2.148052e+01 5.845195e+02 > Core repulsion energy: 2.104088e+01 5.725562e+02 < Total Dipole moment(SCF): 6.838936e-03 3.384080e-02 4.586720e-04 3.452798e-02 1.738285e-02 8.601476e-02 1.165828e-03 8.776139e-02 > Total Dipole moment(SCF): 2.781089e-02 3.631271e-02 1.169455e-02 4.721039e-02 7.068826e-02 9.229772e-02 2.972459e-02 1.199969e-01 < Electronic Dipole moment(SCF): 4.294183e-04 8.316355e-02 -9.161129e-03 8.366772e-02 1.091473e-03 2.113807e-01 -2.328527e-02 2.126622e-01 > Electronic Dipole moment(SCF): 6.982828e-02 1.093885e-01 1.462309e-02 1.305974e-01 1.774858e-01 2.780380e-01 3.716820e-02 3.319455e-01 < Core Dipole moment: 6.409518e-03 -4.932275e-02 9.619801e-03 5.065922e-02 1.629137e-02 -1.253660e-01 2.445110e-02 1.287629e-01 > Core Dipole moment: -4.201739e-02 -7.307581e-02 -2.928542e-03 8.434519e-02 -1.067976e-01 -1.857402e-01 -7.443613e-03 2.143841e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.498444e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.507275e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.439606e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.227825e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.382002e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.497997e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.300856e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.208907e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610314e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.558621e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.935686e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.233075e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.524103e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.782211e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.497682e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.716593e-02 < Energy difference: -4.137495e-03 [a.u.] < Max gradient: 3.547609e-02 [a.u.] < Rms gradient: 1.136982e-02 [a.u.] > Energy difference: -1.530234e-02 [a.u.] > Max gradient: 6.258044e-02 [a.u.] > Rms gradient: 2.009463e-02 [a.u.] < Number of Line search steps: 11 > Number of Line search steps: 7 < Atom coordinates: 0 C 4.858591e-02 1.507437e-01 -5.105699e-02 2.571056e-02 7.977012e-02 -2.701820e-02 < Atom coordinates: 1 C 2.932177e+00 2.399216e-02 -1.376695e-01 1.551641e+00 1.269610e-02 -7.285154e-02 < Atom coordinates: 2 H -6.740911e-01 2.072965e+00 -1.269128e-02 -3.567137e-01 1.096966e+00 -6.715937e-03 < Atom coordinates: 3 H -8.295167e-01 -7.677798e-01 -1.688643e+00 -4.389614e-01 -4.062916e-01 -8.935912e-01 < Atom coordinates: 4 H -7.245117e-01 -8.039397e-01 1.652917e+00 -3.833951e-01 -4.254266e-01 8.746860e-01 < Atom coordinates: 5 H 3.734652e+00 9.735550e-01 -1.828507e+00 1.976293e+00 5.151831e-01 -9.676042e-01 < Atom coordinates: 6 H 3.822285e+00 9.020560e-01 1.498269e+00 2.022666e+00 4.773475e-01 7.928495e-01 < Atom coordinates: 7 H 3.618222e+00 -1.908572e+00 -1.911970e-01 1.914680e+00 -1.009973e+00 -1.011771e-01 > Atom coordinates: 0 C -5.460415e-02 1.530633e-01 -3.071358e-02 -2.889527e-02 8.099763e-02 -1.625293e-02 > Atom coordinates: 1 C 3.036460e+00 2.326197e-02 -1.566661e-01 1.606825e+00 1.230970e-02 -8.290412e-02 > Atom coordinates: 2 H -7.759657e-01 2.101266e+00 -1.401113e-02 -4.106233e-01 1.111942e+00 -7.414368e-03 > Atom coordinates: 3 H -8.429806e-01 -7.899852e-01 -1.684415e+00 -4.460861e-01 -4.180422e-01 -8.913538e-01 > Atom coordinates: 4 H -7.588250e-01 -7.690536e-01 1.590278e+00 -4.015529e-01 -4.069657e-01 8.415387e-01 > Atom coordinates: 5 H 3.761377e+00 9.405156e-01 -1.782622e+00 1.990435e+00 4.976994e-01 -9.433228e-01 > Atom coordinates: 6 H 3.874875e+00 9.156285e-01 1.506908e+00 2.050495e+00 4.845297e-01 7.974212e-01 > Atom coordinates: 7 H 3.675532e+00 -1.949033e+00 -2.020443e-01 1.945008e+00 -1.031384e+00 -1.069172e-01 < Center of Mass: 1.490541e+00 8.549334e-02 -9.448634e-02 7.887602e-01 4.524113e-02 -5.000002e-02 > Center of Mass: 1.490541e+00 8.549311e-02 -9.448654e-02 7.887601e-01 4.524101e-02 -5.000012e-02 < Energy of MO: 0 occ -1.279481e+00 -3.481672e+01 < Energy of MO: 1 occ -8.750430e-01 -2.381132e+01 < Energy of MO: 2 occ -5.535236e-01 -1.506226e+01 < Energy of MO: 3 occ -5.517286e-01 -1.501342e+01 < Energy of MO: 4 occ -5.067348e-01 -1.378907e+01 < Energy of MO: 5 occ -4.377341e-01 -1.191145e+01 < Energy of MO: 6 occ -4.359376e-01 -1.186256e+01 < Energy of MO: 7 unocc 1.336120e-01 3.635796e+00 < Energy of MO: 8 unocc 1.579610e-01 4.298373e+00 < Energy of MO: 9 unocc 1.619091e-01 4.405805e+00 < Energy of MO: 10 unocc 1.649540e-01 4.488663e+00 < Energy of MO: 11 unocc 1.849894e-01 5.033857e+00 < Energy of MO: 12 unocc 1.912076e-01 5.203064e+00 < Energy of MO: 13 unocc 1.938179e-01 5.274096e+00 > Energy of MO: 0 occ -1.255541e+00 -3.416529e+01 > Energy of MO: 1 occ -8.931960e-01 -2.430529e+01 > Energy of MO: 2 occ -5.481782e-01 -1.491681e+01 > Energy of MO: 3 occ -5.443093e-01 -1.481153e+01 > Energy of MO: 4 occ -4.809917e-01 -1.308855e+01 > Energy of MO: 5 occ -4.520143e-01 -1.230003e+01 > Energy of MO: 6 occ -4.480319e-01 -1.219167e+01 > Energy of MO: 7 unocc 1.218884e-01 3.316778e+00 > Energy of MO: 8 unocc 1.579047e-01 4.296841e+00 > Energy of MO: 9 unocc 1.690010e-01 4.598789e+00 > Energy of MO: 10 unocc 1.712898e-01 4.661069e+00 > Energy of MO: 11 unocc 1.782429e-01 4.850276e+00 > Energy of MO: 12 unocc 1.903313e-01 5.179220e+00 > Energy of MO: 13 unocc 1.956216e-01 5.323176e+00 < Electronic energy(SCF): -1.230179e+01 -3.347516e+02 > Electronic energy(SCF): -1.229284e+01 -3.345078e+02 < Core repulsion energy: 2.165894e+01 5.893745e+02 > Core repulsion energy: 2.137386e+01 5.816171e+02 < Total Dipole moment(SCF): -2.338768e-02 1.549755e-02 -7.577666e-03 2.906164e-02 -5.944558e-02 3.939085e-02 -1.926051e-02 7.386733e-02 > Total Dipole moment(SCF): 1.648676e-02 3.941656e-02 4.785114e-03 4.299274e-02 4.190517e-02 1.001869e-01 1.216255e-02 1.092767e-01 < Electronic Dipole moment(SCF): -2.590967e-02 4.518373e-02 -5.627905e-03 5.238849e-02 -6.585583e-02 1.148456e-01 -1.430471e-02 1.331583e-01 > Electronic Dipole moment(SCF): 2.262009e-02 8.169204e-02 1.740194e-02 8.653373e-02 5.749456e-02 2.076405e-01 4.423133e-02 2.199468e-01 < Core Dipole moment: 2.521985e-03 -2.968618e-02 -1.949761e-03 2.985685e-02 6.410249e-03 -7.545477e-02 -4.955800e-03 7.588856e-02 > Core Dipole moment: -6.133336e-03 -4.227549e-02 -1.261683e-02 4.454233e-02 -1.558939e-02 -1.074536e-01 -3.206878e-02 1.132153e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.518044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.523424e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.454036e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.417384e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.371878e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.421362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.435439e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.314581e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.521224e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.514954e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.584266e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.187338e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.381643e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.482911e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.348604e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.377018e-02 < Energy difference: -2.882192e-03 [a.u.] < Max gradient: 9.741985e-03 [a.u.] < Rms gradient: 5.287529e-03 [a.u.] > Energy difference: -6.728123e-03 [a.u.] > Max gradient: 5.959542e-02 [a.u.] > Rms gradient: 1.983334e-02 [a.u.] < Number of Line search steps: 4 > Number of Line search steps: 7 < Atom coordinates: 0 C 5.442752e-02 1.474957e-01 -4.951372e-02 2.880180e-02 7.805136e-02 -2.620153e-02 < Atom coordinates: 1 C 2.925879e+00 2.634188e-02 -1.400295e-01 1.548308e+00 1.393952e-02 -7.410041e-02 < Atom coordinates: 2 H -6.653350e-01 2.093076e+00 -1.166064e-02 -3.520801e-01 1.107608e+00 -6.170545e-03 < Atom coordinates: 3 H -8.196257e-01 -7.685424e-01 -1.686719e+00 -4.337272e-01 -4.066951e-01 -8.925734e-01 < Atom coordinates: 4 H -7.041714e-01 -7.901432e-01 1.626529e+00 -3.726314e-01 -4.181258e-01 8.607221e-01 < Atom coordinates: 5 H 3.709630e+00 9.634304e-01 -1.805147e+00 1.963052e+00 5.098254e-01 -9.552426e-01 < Atom coordinates: 6 H 3.816004e+00 9.127591e-01 1.509980e+00 2.019343e+00 4.830113e-01 7.990468e-01 < Atom coordinates: 7 H 3.615981e+00 -1.931588e+00 -1.930982e-01 1.913495e+00 -1.022152e+00 -1.021832e-01 > Atom coordinates: 0 C 2.225194e-03 1.533574e-01 -4.378088e-02 1.177522e-03 8.115325e-02 -2.316785e-02 > Atom coordinates: 1 C 2.977984e+00 2.257913e-02 -1.441520e-01 1.575881e+00 1.194836e-02 -7.628197e-02 > Atom coordinates: 2 H -7.277003e-01 2.081337e+00 -1.738053e-02 -3.850824e-01 1.101396e+00 -9.197378e-03 > Atom coordinates: 3 H -8.588898e-01 -7.795006e-01 -1.690224e+00 -4.545049e-01 -4.124940e-01 -8.944282e-01 > Atom coordinates: 4 H -7.784286e-01 -8.180200e-01 1.694804e+00 -4.119267e-01 -4.328776e-01 8.968515e-01 > Atom coordinates: 5 H 3.778588e+00 9.853931e-01 -1.864101e+00 1.999543e+00 5.214476e-01 -9.864399e-01 > Atom coordinates: 6 H 3.874917e+00 9.086338e-01 1.498526e+00 2.050518e+00 4.808283e-01 7.929860e-01 > Atom coordinates: 7 H 3.665151e+00 -1.923872e+00 -2.009354e-01 1.939514e+00 -1.018069e+00 -1.063304e-01 < Center of Mass: 1.490541e+00 8.549347e-02 -9.448623e-02 7.887602e-01 4.524120e-02 -4.999996e-02 > Center of Mass: 1.490541e+00 8.549317e-02 -9.448646e-02 7.887602e-01 4.524104e-02 -5.000008e-02 < Energy of MO: 0 occ -1.282725e+00 -3.490500e+01 < Energy of MO: 1 occ -8.736745e-01 -2.377408e+01 < Energy of MO: 2 occ -5.545229e-01 -1.508946e+01 < Energy of MO: 3 occ -5.536040e-01 -1.506445e+01 < Energy of MO: 4 occ -5.074540e-01 -1.380864e+01 < Energy of MO: 5 occ -4.369394e-01 -1.188982e+01 < Energy of MO: 6 occ -4.361745e-01 -1.186901e+01 < Energy of MO: 7 unocc 1.345910e-01 3.662436e+00 < Energy of MO: 8 unocc 1.580877e-01 4.301820e+00 < Energy of MO: 9 unocc 1.631324e-01 4.439095e+00 < Energy of MO: 10 unocc 1.640061e-01 4.462870e+00 < Energy of MO: 11 unocc 1.850638e-01 5.035883e+00 < Energy of MO: 12 unocc 1.924442e-01 5.236716e+00 < Energy of MO: 13 unocc 1.932185e-01 5.257785e+00 > Energy of MO: 0 occ -1.257433e+00 -3.421676e+01 > Energy of MO: 1 occ -8.778902e-01 -2.388880e+01 > Energy of MO: 2 occ -5.470321e-01 -1.488562e+01 > Energy of MO: 3 occ -5.439523e-01 -1.480181e+01 > Energy of MO: 4 occ -4.959092e-01 -1.349448e+01 > Energy of MO: 5 occ -4.413459e-01 -1.200973e+01 > Energy of MO: 6 occ -4.385776e-01 -1.193440e+01 > Energy of MO: 7 unocc 1.278551e-01 3.479142e+00 > Energy of MO: 8 unocc 1.556176e-01 4.234604e+00 > Energy of MO: 9 unocc 1.614030e-01 4.392034e+00 > Energy of MO: 10 unocc 1.663630e-01 4.527005e+00 > Energy of MO: 11 unocc 1.802343e-01 4.904463e+00 > Energy of MO: 12 unocc 1.882182e-01 5.121719e+00 > Energy of MO: 13 unocc 1.921725e-01 5.229322e+00 < Electronic energy(SCF): -1.230239e+01 -3.347678e+02 > Electronic energy(SCF): -1.229827e+01 -3.346556e+02 < Core repulsion energy: 2.169987e+01 5.904882e+02 > Core repulsion energy: 2.137611e+01 5.816781e+02 < Total Dipole moment(SCF): 3.592284e-03 1.459333e-02 -8.683630e-05 1.502922e-02 9.130677e-03 3.709257e-02 -2.207159e-04 3.820048e-02 > Total Dipole moment(SCF): -2.496572e-02 1.438408e-02 9.457324e-03 3.032540e-02 -6.345655e-02 3.656070e-02 2.403812e-02 7.707950e-02 < Electronic Dipole moment(SCF): -2.547147e-03 3.716501e-02 -4.606136e-03 3.753589e-02 -6.474203e-03 9.446406e-02 -1.170763e-02 9.540672e-02 > Electronic Dipole moment(SCF): -3.187172e-02 5.358048e-02 1.769210e-02 6.480498e-02 -8.100984e-02 1.361880e-01 4.496883e-02 1.647179e-01 < Core Dipole moment: 6.139431e-03 -2.257168e-02 4.519300e-03 2.382430e-02 1.560488e-02 -5.737150e-02 1.148692e-02 6.055535e-02 > Core Dipole moment: 6.905997e-03 -3.919640e-02 -8.234772e-03 4.064311e-02 1.755330e-02 -9.962734e-02 -2.093071e-02 1.033045e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.526759e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.533651e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.467707e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.444464e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.407043e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.454522e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.471370e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.358996e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.501356e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.513621e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.447071e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.298931e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.374829e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.371419e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.377871e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.279647e-02 < Energy difference: -5.959109e-04 [a.u.] < Max gradient: 5.291241e-03 [a.u.] < Rms gradient: 1.936490e-03 [a.u.] > Energy difference: -5.434191e-03 [a.u.] > Max gradient: 2.585503e-02 [a.u.] > Rms gradient: 1.071469e-02 [a.u.] < Number of Line search steps: 13 > Number of Line search steps: 5 < Atom coordinates: 0 C 6.416678e-02 1.477127e-01 -4.968042e-02 3.395560e-02 7.816621e-02 -2.628974e-02 < Atom coordinates: 1 C 2.917299e+00 2.478182e-02 -1.392246e-01 1.543768e+00 1.311397e-02 -7.367447e-02 < Atom coordinates: 2 H -6.250192e-01 2.092547e+00 -1.286827e-02 -3.307459e-01 1.107328e+00 -6.809596e-03 < Atom coordinates: 3 H -7.936967e-01 -7.728672e-01 -1.693367e+00 -4.200062e-01 -4.089837e-01 -8.960913e-01 < Atom coordinates: 4 H -6.841809e-01 -7.957767e-01 1.633394e+00 -3.620529e-01 -4.211069e-01 8.643550e-01 < Atom coordinates: 5 H 3.676458e+00 9.753949e-01 -1.812844e+00 1.945498e+00 5.161568e-01 -9.593156e-01 < Atom coordinates: 6 H 3.777883e+00 9.196273e-01 1.510082e+00 1.999169e+00 4.866458e-01 7.991010e-01 < Atom coordinates: 7 H 3.587216e+00 -1.923924e+00 -1.921210e-01 1.898273e+00 -1.018097e+00 -1.016660e-01 > Atom coordinates: 0 C 1.879726e-02 1.472555e-01 -4.028744e-02 9.947083e-03 7.792424e-02 -2.131919e-02 > Atom coordinates: 1 C 2.961008e+00 2.676596e-02 -1.476762e-01 1.566898e+00 1.416394e-02 -7.814690e-02 > Atom coordinates: 2 H -7.077215e-01 2.089509e+00 -1.514318e-02 -3.745101e-01 1.105721e+00 -8.013427e-03 > Atom coordinates: 3 H -8.434778e-01 -7.733819e-01 -1.675050e+00 -4.463492e-01 -4.092561e-01 -8.863981e-01 > Atom coordinates: 4 H -7.304622e-01 -7.758989e-01 1.619279e+00 -3.865440e-01 -4.105880e-01 8.568855e-01 > Atom coordinates: 5 H 3.731049e+00 9.527895e-01 -1.800271e+00 1.974386e+00 5.041945e-01 -9.526621e-01 > Atom coordinates: 6 H 3.857018e+00 9.109215e-01 1.494471e+00 2.041046e+00 4.820389e-01 7.908400e-01 > Atom coordinates: 7 H 3.652044e+00 -1.927139e+00 -2.022313e-01 1.932579e+00 -1.019798e+00 -1.070162e-01 < Center of Mass: 1.490541e+00 8.549367e-02 -9.448632e-02 7.887601e-01 4.524130e-02 -5.000001e-02 > Center of Mass: 1.490541e+00 8.549344e-02 -9.448645e-02 7.887602e-01 4.524118e-02 -5.000008e-02 < Energy of MO: 0 occ -1.289201e+00 -3.508121e+01 < Energy of MO: 1 occ -8.702870e-01 -2.368190e+01 < Energy of MO: 2 occ -5.576056e-01 -1.517334e+01 < Energy of MO: 3 occ -5.571494e-01 -1.516093e+01 < Energy of MO: 4 occ -5.071868e-01 -1.380137e+01 < Energy of MO: 5 occ -4.367924e-01 -1.188582e+01 < Energy of MO: 6 occ -4.363959e-01 -1.187503e+01 < Energy of MO: 7 unocc 1.365158e-01 3.714814e+00 < Energy of MO: 8 unocc 1.576410e-01 4.289663e+00 < Energy of MO: 9 unocc 1.639810e-01 4.462184e+00 < Energy of MO: 10 unocc 1.644835e-01 4.475860e+00 < Energy of MO: 11 unocc 1.845092e-01 5.020792e+00 < Energy of MO: 12 unocc 1.934222e-01 5.263329e+00 < Energy of MO: 13 unocc 1.938864e-01 5.275959e+00 > Energy of MO: 0 occ -1.272964e+00 -3.463940e+01 > Energy of MO: 1 occ -8.821691e-01 -2.400524e+01 > Energy of MO: 2 occ -5.514361e-01 -1.500546e+01 > Energy of MO: 3 occ -5.492789e-01 -1.494676e+01 > Energy of MO: 4 occ -5.004828e-01 -1.361894e+01 > Energy of MO: 5 occ -4.418216e-01 -1.202267e+01 > Energy of MO: 6 occ -4.399126e-01 -1.197073e+01 > Energy of MO: 7 unocc 1.308391e-01 3.560341e+00 > Energy of MO: 8 unocc 1.588083e-01 4.321428e+00 > Energy of MO: 9 unocc 1.648468e-01 4.485746e+00 > Energy of MO: 10 unocc 1.670912e-01 4.546819e+00 > Energy of MO: 11 unocc 1.826333e-01 4.969745e+00 > Energy of MO: 12 unocc 1.915988e-01 5.213712e+00 > Energy of MO: 13 unocc 1.937722e-01 5.272852e+00 < Electronic energy(SCF): -1.230263e+01 -3.347744e+02 > Electronic energy(SCF): -1.230069e+01 -3.347215e+02 < Core repulsion energy: 2.178131e+01 5.927045e+02 > Core repulsion energy: 2.158603e+01 5.873904e+02 < Total Dipole moment(SCF): -8.045271e-03 7.530698e-03 -3.630453e-03 1.160250e-02 -2.044904e-02 1.914113e-02 -9.227693e-03 2.949062e-02 > Total Dipole moment(SCF): 1.660424e-03 1.979395e-02 5.567889e-03 2.062907e-02 4.220378e-03 5.031120e-02 1.415217e-02 5.243389e-02 < Electronic Dipole moment(SCF): -4.999263e-03 1.946498e-02 -3.094890e-03 2.033362e-02 -1.270686e-02 4.947504e-02 -7.866428e-03 5.168293e-02 > Electronic Dipole moment(SCF): -8.442807e-03 4.382187e-02 1.355906e-02 4.664209e-02 -2.145948e-02 1.113841e-01 3.446369e-02 1.185524e-01 < Core Dipole moment: -3.046008e-03 -1.193428e-02 -5.355631e-04 1.232850e-02 -7.742181e-03 -3.033391e-02 -1.361266e-03 3.133593e-02 > Core Dipole moment: 1.010323e-02 -2.402792e-02 -7.991167e-03 2.726307e-02 2.567986e-02 -6.107289e-02 -2.031152e-02 6.929582e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559336e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557347e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.555101e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.528427e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.501766e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.503331e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.504241e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.516754e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.419477e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.323233e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.392732e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.393958e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.393876e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.286668e-02 < Energy difference: -2.433445e-04 [a.u.] < Max gradient: 2.552202e-03 [a.u.] < Rms gradient: 1.104449e-03 [a.u.] > Energy difference: -2.419270e-03 [a.u.] > Max gradient: 2.726519e-02 [a.u.] > Rms gradient: 8.506133e-03 [a.u.] < Number of Line search steps: 4 > Number of Line search steps: 12 < Atom coordinates: 0 C 6.551448e-02 1.470761e-01 -4.967678e-02 3.466877e-02 7.782934e-02 -2.628782e-02 < Atom coordinates: 1 C 2.915695e+00 2.513024e-02 -1.395640e-01 1.542920e+00 1.329835e-02 -7.385407e-02 < Atom coordinates: 2 H -6.219534e-01 2.099638e+00 -1.304971e-02 -3.291236e-01 1.111081e+00 -6.905611e-03 < Atom coordinates: 3 H -7.901762e-01 -7.727254e-01 -1.693837e+00 -4.181432e-01 -4.089087e-01 -8.963399e-01 < Atom coordinates: 4 H -6.821851e-01 -7.962348e-01 1.634163e+00 -3.609968e-01 -4.213493e-01 8.647618e-01 < Atom coordinates: 5 H 3.672354e+00 9.772825e-01 -1.814321e+00 1.943326e+00 5.171556e-01 -9.600974e-01 < Atom coordinates: 6 H 3.775642e+00 9.237452e-01 1.515635e+00 1.997984e+00 4.888249e-01 8.020396e-01 < Atom coordinates: 7 H 3.588031e+00 -1.933269e+00 -1.923118e-01 1.898704e+00 -1.023042e+00 -1.017670e-01 > Atom coordinates: 0 C 6.316857e-02 1.468631e-01 -4.534424e-02 3.342737e-02 7.771658e-02 -2.399514e-02 > Atom coordinates: 1 C 2.918124e+00 2.596185e-02 -1.429393e-01 1.544205e+00 1.373842e-02 -7.564020e-02 > Atom coordinates: 2 H -6.432110e-01 2.089475e+00 -1.401035e-02 -3.403726e-01 1.105703e+00 -7.413957e-03 > Atom coordinates: 3 H -8.130377e-01 -7.808621e-01 -1.683916e+00 -4.302410e-01 -4.132144e-01 -8.910898e-01 > Atom coordinates: 4 H -7.009908e-01 -7.970478e-01 1.655230e+00 -3.709483e-01 -4.217795e-01 8.759101e-01 > Atom coordinates: 5 H 3.688880e+00 9.822542e-01 -1.834651e+00 1.952071e+00 5.197865e-01 -9.708552e-01 > Atom coordinates: 6 H 3.804009e+00 9.218621e-01 1.501764e+00 2.012995e+00 4.878284e-01 7.946993e-01 > Atom coordinates: 7 H 3.605073e+00 -1.924618e+00 -1.995500e-01 1.907723e+00 -1.018464e+00 -1.055973e-01 < Center of Mass: 1.490541e+00 8.549371e-02 -9.448627e-02 7.887601e-01 4.524132e-02 -4.999998e-02 > Center of Mass: 1.490541e+00 8.549362e-02 -9.448641e-02 7.887601e-01 4.524127e-02 -5.000005e-02 < Energy of MO: 0 occ -1.288650e+00 -3.506622e+01 < Energy of MO: 1 occ -8.687991e-01 -2.364142e+01 < Energy of MO: 2 occ -5.574316e-01 -1.516861e+01 < Energy of MO: 3 occ -5.573448e-01 -1.516625e+01 < Energy of MO: 4 occ -5.071018e-01 -1.379905e+01 < Energy of MO: 5 occ -4.362150e-01 -1.187011e+01 < Energy of MO: 6 occ -4.361431e-01 -1.186815e+01 < Energy of MO: 7 unocc 1.366227e-01 3.717724e+00 < Energy of MO: 8 unocc 1.571941e-01 4.277504e+00 < Energy of MO: 9 unocc 1.638770e-01 4.459357e+00 < Energy of MO: 10 unocc 1.639009e-01 4.460006e+00 < Energy of MO: 11 unocc 1.843375e-01 5.016118e+00 < Energy of MO: 12 unocc 1.934145e-01 5.263118e+00 < Energy of MO: 13 unocc 1.934512e-01 5.264117e+00 > Energy of MO: 0 occ -1.284056e+00 -3.494122e+01 > Energy of MO: 1 occ -8.696896e-01 -2.366565e+01 > Energy of MO: 2 occ -5.556342e-01 -1.511970e+01 > Energy of MO: 3 occ -5.545047e-01 -1.508896e+01 > Energy of MO: 4 occ -5.080855e-01 -1.382582e+01 > Energy of MO: 5 occ -4.358873e-01 -1.186119e+01 > Energy of MO: 6 occ -4.348471e-01 -1.183289e+01 > Energy of MO: 7 unocc 1.354562e-01 3.685980e+00 > Energy of MO: 8 unocc 1.571634e-01 4.276669e+00 > Energy of MO: 9 unocc 1.620376e-01 4.409302e+00 > Energy of MO: 10 unocc 1.635694e-01 4.450985e+00 > Energy of MO: 11 unocc 1.850412e-01 5.035267e+00 > Energy of MO: 12 unocc 1.919555e-01 5.223418e+00 > Energy of MO: 13 unocc 1.933179e-01 5.260490e+00 < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 > Electronic energy(SCF): -1.230245e+01 -3.347693e+02 < Core repulsion energy: 2.177197e+01 5.924502e+02 > Core repulsion energy: 2.171142e+01 5.908026e+02 < Total Dipole moment(SCF): 3.320798e-03 5.837097e-03 -3.780710e-04 6.726242e-03 8.440627e-03 1.483642e-02 -9.609608e-04 1.709641e-02 > Total Dipole moment(SCF): -2.145632e-03 6.281960e-03 -1.114372e-03 6.731165e-03 -5.453654e-03 1.596715e-02 -2.832452e-03 1.710892e-02 < Electronic Dipole moment(SCF): 4.338808e-03 1.548906e-02 -2.501785e-03 1.627867e-02 1.102815e-02 3.936927e-02 -6.358905e-03 4.137627e-02 > Electronic Dipole moment(SCF): -4.700933e-04 2.083285e-02 4.343649e-03 2.128605e-02 -1.194858e-03 5.295184e-02 1.104046e-02 5.410376e-02 < Core Dipole moment: -1.018010e-03 -9.651964e-03 2.123714e-03 9.935136e-03 -2.587524e-03 -2.453285e-02 5.397944e-03 2.525260e-02 > Core Dipole moment: -1.675539e-03 -1.455089e-02 -5.458021e-03 1.563093e-02 -4.258796e-03 -3.698469e-02 -1.387291e-02 3.972987e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562969e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562128e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562393e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.538543e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519438e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.549263e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556635e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524701e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.543745e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.543067e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.503075e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.473816e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.457027e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.475577e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.510805e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.447824e-02 < Energy difference: -2.423514e-05 [a.u.] < Max gradient: 6.924748e-04 [a.u.] < Rms gradient: 2.430895e-04 [a.u.] > Energy difference: -1.759296e-03 [a.u.] > Max gradient: 5.127859e-03 [a.u.] > Rms gradient: 2.638122e-03 [a.u.] < Number of Line search steps: 9 > Number of Line search steps: 4 > > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 6.601778e-02 1.453507e-01 -4.464635e-02 3.493511e-02 7.691626e-02 -2.362583e-02 > Atom coordinates: 1 C 2.915253e+00 2.692384e-02 -1.441454e-01 1.542686e+00 1.424748e-02 -7.627848e-02 > Atom coordinates: 2 H -6.343634e-01 2.092956e+00 -1.368017e-02 -3.356907e-01 1.107544e+00 -7.239233e-03 > Atom coordinates: 3 H -8.033485e-01 -7.780870e-01 -1.678288e+00 -4.251137e-01 -4.117459e-01 -8.881118e-01 > Atom coordinates: 4 H -6.866326e-01 -7.880975e-01 1.638702e+00 -3.633503e-01 -4.170432e-01 8.671638e-01 > Atom coordinates: 5 H 3.672532e+00 9.738344e-01 -1.817171e+00 1.943420e+00 5.153309e-01 -9.616055e-01 > Atom coordinates: 6 H 3.793834e+00 9.229756e-01 1.500898e+00 2.007610e+00 4.884176e-01 7.942410e-01 > Atom coordinates: 7 H 3.598960e+00 -1.925956e+00 -1.995343e-01 1.904487e+00 -1.019172e+00 -1.055890e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549370e-02 -9.448633e-02 7.887601e-01 4.524132e-02 -5.000001e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.288559e+00 -3.506377e+01 > Energy of MO: 1 occ -8.707289e-01 -2.369393e+01 > Energy of MO: 2 occ -5.567904e-01 -1.515116e+01 > Energy of MO: 3 occ -5.566689e-01 -1.514785e+01 > Energy of MO: 4 occ -5.084840e-01 -1.383667e+01 > Energy of MO: 5 occ -4.360337e-01 -1.186518e+01 > Energy of MO: 6 occ -4.359293e-01 -1.186233e+01 > Energy of MO: 7 unocc 1.362610e-01 3.707879e+00 > Energy of MO: 8 unocc 1.578624e-01 4.295689e+00 > Energy of MO: 9 unocc 1.635661e-01 4.450897e+00 > Energy of MO: 10 unocc 1.637717e-01 4.456489e+00 > Energy of MO: 11 unocc 1.852488e-01 5.040917e+00 > Energy of MO: 12 unocc 1.933565e-01 5.261541e+00 > Energy of MO: 13 unocc 1.935275e-01 5.266193e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230263e+01 -3.347742e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.177227e+01 5.924583e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): 1.458497e-03 6.795667e-03 2.081289e-03 7.255347e-03 3.707132e-03 1.727287e-02 5.290111e-03 1.844126e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 2.962452e-03 1.698715e-02 3.513554e-03 1.759785e-02 7.529804e-03 4.317703e-02 8.930565e-03 4.472928e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -1.503955e-03 -1.019148e-02 -1.432264e-03 1.040094e-02 -3.822672e-03 -2.590417e-02 -3.640454e-03 2.643656e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.549124e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.548102e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.511714e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.490941e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.479400e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.497715e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.523841e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.468652e-02 > > > ====== Optimization Logs ====== > Energy difference: -1.802627e-04 [a.u.] > Max gradient: 1.550030e-02 [a.u.] > Rms gradient: 4.508780e-03 [a.u.] > > > > ========== START: Conjugate gradient step 10 > > Number of Line search steps: 1 < Atom coordinates: 0 C 6.620691e-02 1.468719e-01 -4.940339e-02 3.503519e-02 7.772128e-02 -2.614315e-02 < Atom coordinates: 1 C 2.914996e+00 2.489236e-02 -1.396925e-01 1.542549e+00 1.317247e-02 -7.392211e-02 < Atom coordinates: 2 H -6.175337e-01 2.099501e+00 -1.345587e-02 -3.267848e-01 1.111008e+00 -7.120541e-03 < Atom coordinates: 3 H -7.884062e-01 -7.716374e-01 -1.694825e+00 -4.172066e-01 -4.083329e-01 -8.968630e-01 < Atom coordinates: 4 H -6.815784e-01 -7.948937e-01 1.633317e+00 -3.606758e-01 -4.206396e-01 8.643140e-01 < Atom coordinates: 5 H 3.668909e+00 9.774139e-01 -1.813410e+00 1.941503e+00 5.172252e-01 -9.596150e-01 < Atom coordinates: 6 H 3.771883e+00 9.241220e-01 1.514949e+00 1.995994e+00 4.890243e-01 8.016766e-01 < Atom coordinates: 7 H 3.588519e+00 -1.930799e+00 -1.920231e-01 1.898963e+00 -1.021735e+00 -1.016143e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.490541e+00 8.549377e-02 -9.448629e-02 7.887601e-01 4.524135e-02 -4.999999e-02 > Atom coordinates: 0 C 6.713043e-02 1.447780e-01 -4.437219e-02 3.552389e-02 7.661319e-02 -2.348075e-02 > Atom coordinates: 1 C 2.914129e+00 2.726344e-02 -1.446092e-01 1.542090e+00 1.442719e-02 -7.652389e-02 > Atom coordinates: 2 H -6.303424e-01 2.094475e+00 -1.356673e-02 -3.335628e-01 1.108348e+00 -7.179202e-03 > Atom coordinates: 3 H -7.907432e-01 -7.771391e-01 -1.676456e+00 -4.184433e-01 -4.112443e-01 -8.871421e-01 > Atom coordinates: 4 H -6.807363e-01 -7.848160e-01 1.632676e+00 -3.602301e-01 -4.153067e-01 8.639747e-01 > Atom coordinates: 5 H 3.665831e+00 9.708763e-01 -1.810799e+00 1.939874e+00 5.137656e-01 -9.582337e-01 > Atom coordinates: 6 H 3.789318e+00 9.236016e-01 1.500820e+00 2.005221e+00 4.887489e-01 7.941997e-01 > Atom coordinates: 7 H 3.587798e+00 -1.926594e+00 -1.994869e-01 1.898581e+00 -1.019510e+00 -1.055639e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549373e-02 -9.448631e-02 7.887601e-01 4.524133e-02 -5.000000e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290857e+00 -3.512629e+01 > Energy of MO: 1 occ -8.709437e-01 -2.369977e+01 > Energy of MO: 2 occ -5.578434e-01 -1.517981e+01 > Energy of MO: 3 occ -5.575483e-01 -1.517178e+01 > Energy of MO: 4 occ -5.083513e-01 -1.383305e+01 > Energy of MO: 5 occ -4.365791e-01 -1.188002e+01 > Energy of MO: 6 occ -4.361674e-01 -1.186881e+01 > Energy of MO: 7 unocc 1.367087e-01 3.720063e+00 > Energy of MO: 8 unocc 1.580614e-01 4.301104e+00 > Energy of MO: 9 unocc 1.638413e-01 4.458385e+00 > Energy of MO: 10 unocc 1.644992e-01 4.476286e+00 > Energy of MO: 11 unocc 1.851668e-01 5.038686e+00 > Energy of MO: 12 unocc 1.935517e-01 5.266853e+00 > Energy of MO: 13 unocc 1.941735e-01 5.283771e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230259e+01 -3.347731e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.180307e+01 5.932966e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): 3.998809e-03 1.114766e-02 6.132398e-03 1.333668e-02 1.016396e-02 2.833453e-02 1.558700e-02 3.389847e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 5.406669e-03 1.949282e-02 6.062829e-03 2.111777e-02 1.374238e-02 4.954582e-02 1.541018e-02 5.367602e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -1.407860e-03 -8.345160e-03 6.956873e-05 8.463368e-03 -3.578424e-03 -2.121128e-02 1.768261e-04 2.151174e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.554247e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553172e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.523710e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.502284e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.504245e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.520834e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.539212e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.483907e-02 > > > ====== Optimization Logs ====== > Energy difference: 4.235259e-05 [a.u.] > Max gradient: 3.552050e-03 [a.u.] > Rms gradient: 1.653276e-03 [a.u.] > > > > ========== START: Conjugate gradient step 11 > > Number of Line search steps: 5 > > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 6.872776e-02 1.454818e-01 -4.438449e-02 3.636916e-02 7.698567e-02 -2.348726e-02 > Atom coordinates: 1 C 2.912614e+00 2.690309e-02 -1.440424e-01 1.541289e+00 1.423650e-02 -7.622394e-02 > Atom coordinates: 2 H -6.218571e-01 2.096023e+00 -1.393425e-02 -3.290726e-01 1.109167e+00 -7.373687e-03 > Atom coordinates: 3 H -7.799056e-01 -7.818349e-01 -1.686489e+00 -4.127083e-01 -4.137292e-01 -8.924515e-01 > Atom coordinates: 4 H -6.780741e-01 -7.900542e-01 1.642359e+00 -3.588213e-01 -4.180786e-01 8.690988e-01 > Atom coordinates: 5 H 3.662542e+00 9.776035e-01 -1.821038e+00 1.938134e+00 5.173255e-01 -9.636520e-01 > Atom coordinates: 6 H 3.781727e+00 9.260649e-01 1.504597e+00 2.001203e+00 4.900525e-01 7.961982e-01 > Atom coordinates: 7 H 3.575704e+00 -1.931494e+00 -1.989173e-01 1.892181e+00 -1.022102e+00 -1.052625e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549368e-02 -9.448639e-02 7.887601e-01 4.524131e-02 -5.000004e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290427e+00 -3.511460e+01 > Energy of MO: 1 occ -8.684284e-01 -2.363133e+01 > Energy of MO: 2 occ -5.582640e-01 -1.519126e+01 > Energy of MO: 3 occ -5.578733e-01 -1.518063e+01 > Energy of MO: 4 occ -5.076183e-01 -1.381311e+01 > Energy of MO: 5 occ -4.360821e-01 -1.186649e+01 > Energy of MO: 6 occ -4.359629e-01 -1.186325e+01 > Energy of MO: 7 unocc 1.370130e-01 3.728342e+00 > Energy of MO: 8 unocc 1.572851e-01 4.279979e+00 > Energy of MO: 9 unocc 1.638566e-01 4.458801e+00 > Energy of MO: 10 unocc 1.639895e-01 4.462418e+00 > Energy of MO: 11 unocc 1.845430e-01 5.021711e+00 > Energy of MO: 12 unocc 1.936033e-01 5.268257e+00 > Energy of MO: 13 unocc 1.936784e-01 5.270301e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230265e+01 -3.347747e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179443e+01 5.930612e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): 2.013208e-03 8.791203e-03 3.721857e-03 9.756561e-03 5.117064e-03 2.234501e-02 9.460018e-03 2.479871e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 4.078647e-03 1.985728e-02 8.044459e-03 2.180964e-02 1.036689e-02 5.047219e-02 2.044698e-02 5.543459e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -2.065440e-03 -1.106608e-02 -4.322602e-03 1.205857e-02 -5.249826e-03 -2.812718e-02 -1.098696e-02 3.064983e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565869e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.564517e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.557018e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.536239e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.552579e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.564155e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.569101e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524770e-02 > > > ====== Optimization Logs ====== > Energy difference: -5.908692e-05 [a.u.] > Max gradient: 1.441217e-03 [a.u.] > Rms gradient: 4.916464e-04 [a.u.] > > > > ========== START: Conjugate gradient step 12 > > Number of Line search steps: 8 > > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 6.768727e-02 1.459032e-01 -4.441508e-02 3.581856e-02 7.720864e-02 -2.350345e-02 > Atom coordinates: 1 C 2.913601e+00 2.670031e-02 -1.438489e-01 1.541811e+00 1.412920e-02 -7.612154e-02 > Atom coordinates: 2 H -6.209047e-01 2.096079e+00 -1.475661e-02 -3.285686e-01 1.109197e+00 -7.808861e-03 > Atom coordinates: 3 H -7.852322e-01 -7.819907e-01 -1.688528e+00 -4.155270e-01 -4.138116e-01 -8.935307e-01 > Atom coordinates: 4 H -6.788051e-01 -7.917683e-01 1.644484e+00 -3.592082e-01 -4.189857e-01 8.702233e-01 > Atom coordinates: 5 H 3.662767e+00 9.782098e-01 -1.823252e+00 1.938253e+00 5.176463e-01 -9.648233e-01 > Atom coordinates: 6 H 3.780583e+00 9.256430e-01 1.505275e+00 2.000598e+00 4.898292e-01 7.965572e-01 > Atom coordinates: 7 H 3.582365e+00 -1.932470e+00 -1.985873e-01 1.895706e+00 -1.022619e+00 -1.050879e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549365e-02 -9.448641e-02 7.887601e-01 4.524129e-02 -5.000005e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.490541e+00 8.549388e-02 -9.448631e-02 7.887601e-01 4.524141e-02 -5.000000e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.289501e+00 -3.508940e+01 > Energy of MO: 1 occ -8.682759e-01 -2.362718e+01 > Energy of MO: 2 occ -5.578788e-01 -1.518078e+01 > Energy of MO: 3 occ -5.576375e-01 -1.517421e+01 > Energy of MO: 4 occ -5.073828e-01 -1.380670e+01 > Energy of MO: 5 occ -4.360355e-01 -1.186522e+01 > Energy of MO: 6 occ -4.359550e-01 -1.186303e+01 > Energy of MO: 7 unocc 1.368576e-01 3.724114e+00 > Energy of MO: 8 unocc 1.571439e-01 4.276137e+00 > Energy of MO: 9 unocc 1.637539e-01 4.456007e+00 > Energy of MO: 10 unocc 1.639014e-01 4.460020e+00 > Energy of MO: 11 unocc 1.844175e-01 5.018297e+00 > Energy of MO: 12 unocc 1.934490e-01 5.264058e+00 > Energy of MO: 13 unocc 1.935493e-01 5.266786e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230265e+01 -3.347749e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.178220e+01 5.927286e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -5.214798e-05 4.302785e-03 1.544771e-03 4.571980e-03 -1.325470e-04 1.093659e-02 3.926417e-03 1.162082e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 1.590078e-03 1.710006e-02 7.157700e-03 1.860572e-02 4.041576e-03 4.346401e-02 1.819306e-02 4.729104e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -1.642226e-03 -1.279727e-02 -5.612929e-03 1.407025e-02 -4.174123e-03 -3.252742e-02 -1.426665e-02 3.576302e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565145e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.564362e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560166e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.533543e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.551464e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.559283e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.566181e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524436e-02 > > > ====== Optimization Logs ====== > Energy difference: -7.165602e-06 [a.u.] > Max gradient: 1.330285e-03 [a.u.] > Rms gradient: 4.978073e-04 [a.u.] > > > > ========== START: Conjugate gradient step 13 > > Number of Line search steps: 6 > > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 6.657690e-02 1.457046e-01 -4.456720e-02 3.523098e-02 7.710356e-02 -2.358395e-02 > Atom coordinates: 1 C 2.914561e+00 2.624499e-02 -1.440008e-01 1.542319e+00 1.388825e-02 -7.620193e-02 > Atom coordinates: 2 H -6.204485e-01 2.097594e+00 -1.519916e-02 -3.283272e-01 1.109999e+00 -8.043051e-03 > Atom coordinates: 3 H -7.874875e-01 -7.792565e-01 -1.685149e+00 -4.167204e-01 -4.123648e-01 -8.917423e-01 > Atom coordinates: 4 H -6.780140e-01 -7.909570e-01 1.642434e+00 -3.587895e-01 -4.185564e-01 8.691388e-01 > Atom coordinates: 5 H 3.661790e+00 9.771830e-01 -1.822073e+00 1.937736e+00 5.171030e-01 -9.641994e-01 > Atom coordinates: 6 H 3.779847e+00 9.259684e-01 1.506457e+00 2.000209e+00 4.900014e-01 7.971827e-01 > Atom coordinates: 7 H 3.586882e+00 -1.929034e+00 -1.982118e-01 1.898096e+00 -1.020801e+00 -1.048892e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.490541e+00 8.549374e-02 -9.448637e-02 7.887601e-01 4.524134e-02 -5.000003e-02 < Energy of MO: 0 occ -1.289448e+00 -3.508796e+01 < Energy of MO: 1 occ -8.688469e-01 -2.364272e+01 < Energy of MO: 2 occ -5.577267e-01 -1.517664e+01 < Energy of MO: 3 occ -5.576762e-01 -1.517526e+01 < Energy of MO: 4 occ -5.071688e-01 -1.380088e+01 < Energy of MO: 5 occ -4.362632e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362416e-01 -1.187083e+01 < Energy of MO: 7 unocc 1.367794e-01 3.721987e+00 < Energy of MO: 8 unocc 1.572741e-01 4.279681e+00 < Energy of MO: 9 unocc 1.639841e-01 4.462271e+00 < Energy of MO: 10 unocc 1.640446e-01 4.463917e+00 < Energy of MO: 11 unocc 1.843637e-01 5.016832e+00 < Energy of MO: 12 unocc 1.935401e-01 5.266537e+00 < Energy of MO: 13 unocc 1.935849e-01 5.267755e+00 > Energy of MO: 0 occ -1.289605e+00 -3.509222e+01 > Energy of MO: 1 occ -8.688452e-01 -2.364267e+01 > Energy of MO: 2 occ -5.577506e-01 -1.517729e+01 > Energy of MO: 3 occ -5.577464e-01 -1.517717e+01 > Energy of MO: 4 occ -5.072486e-01 -1.380305e+01 > Energy of MO: 5 occ -4.362551e-01 -1.187120e+01 > Energy of MO: 6 occ -4.362036e-01 -1.186980e+01 > Energy of MO: 7 unocc 1.368071e-01 3.722739e+00 > Energy of MO: 8 unocc 1.572943e-01 4.280229e+00 > Energy of MO: 9 unocc 1.639966e-01 4.462611e+00 > Energy of MO: 10 unocc 1.640207e-01 4.463266e+00 > Energy of MO: 11 unocc 1.844031e-01 5.017905e+00 > Energy of MO: 12 unocc 1.935595e-01 5.267064e+00 > Energy of MO: 13 unocc 1.936003e-01 5.268175e+00 < Core repulsion energy: 2.178254e+01 5.927378e+02 > Core repulsion energy: 2.178453e+01 5.927919e+02 < Total Dipole moment(SCF): 2.693413e-04 3.942272e-03 -6.464267e-04 4.003988e-03 6.845974e-04 1.002026e-02 -1.643053e-03 1.017712e-02 > Total Dipole moment(SCF): 1.109717e-03 6.735159e-03 3.035473e-03 7.470471e-03 2.820621e-03 1.711907e-02 7.715403e-03 1.898805e-02 < Electronic Dipole moment(SCF): 1.233399e-03 1.009271e-02 -1.623138e-03 1.029654e-02 3.134989e-03 2.565312e-02 -4.125606e-03 2.617119e-02 > Electronic Dipole moment(SCF): 1.558369e-03 1.435332e-02 6.240256e-03 1.572854e-02 3.960981e-03 3.648251e-02 1.586115e-02 3.997798e-02 < Core Dipole moment: -9.640579e-04 -6.150439e-03 9.767113e-04 6.301688e-03 -2.450391e-03 -1.563286e-02 2.482553e-03 1.601730e-02 > Core Dipole moment: -4.486522e-04 -7.618161e-03 -3.204784e-03 8.276974e-03 -1.140360e-03 -1.936344e-02 -8.145749e-03 2.103797e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564241e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563557e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559716e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.542823e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534275e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.552819e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.553553e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.534788e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563839e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563807e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560009e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.529458e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.548077e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.553442e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.562098e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523380e-02 < Energy difference: -2.598149e-06 [a.u.] < Max gradient: 2.812224e-04 [a.u.] < Rms gradient: 1.384993e-04 [a.u.] > Energy difference: -6.063115e-06 [a.u.] > Max gradient: 3.776920e-04 [a.u.] > Rms gradient: 1.882074e-04 [a.u.] MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_conjugate.in > temp.dat command: diff c2h6_pm3pddg_opt_conjugate.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 ------------------------------------------------ ------ Test of PM3/PDDG/BFGS ------------------ ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 < actual energy change = -6.340346e-07 > actual energy change = -6.340347e-07 < Energy difference: -6.340346e-07 [a.u.] > Energy difference: -6.340347e-07 [a.u.] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_bfgs.in > temp.dat command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 < Energy of MO: 0 occ -1.259927e+00 -3.428464e+01 < Energy of MO: 1 occ -8.922997e-01 -2.428091e+01 < Energy of MO: 2 occ -5.710686e-01 -1.553969e+01 < Energy of MO: 3 occ -5.495756e-01 -1.495483e+01 < Energy of MO: 4 occ -4.834403e-01 -1.315518e+01 < Energy of MO: 5 occ -4.681431e-01 -1.273892e+01 < Energy of MO: 6 occ -4.113055e-01 -1.119228e+01 < Energy of MO: 7 unocc 9.040467e-02 2.460056e+00 < Energy of MO: 8 unocc 1.450769e-01 3.947774e+00 < Energy of MO: 9 unocc 1.572433e-01 4.278841e+00 < Energy of MO: 10 unocc 1.819101e-01 4.950066e+00 < Energy of MO: 11 unocc 1.930776e-01 5.253950e+00 < Energy of MO: 12 unocc 1.943505e-01 5.288589e+00 < Energy of MO: 13 unocc 2.057982e-01 5.600099e+00 > Energy of MO: 0 occ -1.155119e+00 -3.143263e+01 > Energy of MO: 1 occ -9.401016e-01 -2.558167e+01 > Energy of MO: 2 occ -5.424271e-01 -1.476031e+01 > Energy of MO: 3 occ -5.223117e-01 -1.421294e+01 > Energy of MO: 4 occ -4.866327e-01 -1.324206e+01 > Energy of MO: 5 occ -4.656553e-01 -1.267123e+01 > Energy of MO: 6 occ -3.474875e-01 -9.455692e+00 > Energy of MO: 7 unocc -1.368103e-02 -3.722828e-01 > Energy of MO: 8 unocc 1.539580e-01 4.189444e+00 > Energy of MO: 9 unocc 1.822231e-01 4.958582e+00 > Energy of MO: 10 unocc 1.894907e-01 5.156344e+00 > Energy of MO: 11 unocc 2.009683e-01 5.468668e+00 > Energy of MO: 12 unocc 2.112270e-01 5.747826e+00 > Energy of MO: 13 unocc 2.214708e-01 6.026575e+00 < Electronic energy(SCF): -1.224512e+01 -3.332094e+02 > Electronic energy(SCF): -1.208767e+01 -3.289249e+02 < Total Dipole moment(SCF): -6.283124e-02 1.128582e-01 -1.941971e-02 1.306211e-01 -1.597011e-01 2.868571e-01 -4.935998e-02 3.320058e-01 > Total Dipole moment(SCF): 1.190411e+00 2.117652e-01 -9.611434e-02 1.212914e+00 3.025723e+00 5.382535e-01 -2.442983e-01 3.082921e+00 < Electronic Dipole moment(SCF): 1.808337e-01 2.553054e-01 -1.941971e-02 3.134626e-01 4.596334e-01 6.489217e-01 -4.935998e-02 7.967426e-01 > Electronic Dipole moment(SCF): 1.434076e+00 3.542123e-01 -9.611434e-02 1.480297e+00 3.645058e+00 9.003181e-01 -2.442983e-01 3.762539e+00 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.160704e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.859411e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.131423e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.015896e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 9.227289e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.979265e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.775077e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.088939e-01 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.650223e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.389664e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 7.718301e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 6.328497e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 6.025642e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 6.236474e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 6.495163e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.594795e-02 < Lowest eigenvalue of the augmented Hessian = -0.041555 > Lowest eigenvalue of the augmented Hessian = -0.102617 < Calculated RFO step size = 0.199742 > Calculated RFO step size = 0.305069 > Trust radius is 0.300000 > Scaling factor is increased to 1.118587e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.112427 > 2nd lowest eigenvalue of the augmented Hessian = 0.893985 > 3rd lowest eigenvalue of the augmented Hessian = 0.893985 > Calculated RFO step size = 0.298798 < Atom coordinates: 0 C -1.018782e-01 1.860706e-01 -5.958541e-02 -5.391159e-02 9.846434e-02 -3.153124e-02 < Atom coordinates: 1 C 3.082229e+00 -1.058610e-03 -1.291652e-01 1.631045e+00 -5.601924e-04 -6.835128e-02 < Atom coordinates: 2 H -7.262879e-01 2.157269e+00 -9.416660e-04 -3.843350e-01 1.141577e+00 -4.983082e-04 < Atom coordinates: 3 H -5.247671e-01 -9.697831e-01 -1.701785e+00 -2.776948e-01 -5.131871e-01 -9.005457e-01 < Atom coordinates: 4 H -7.135329e-01 -9.111423e-01 1.556784e+00 -3.775853e-01 -4.821557e-01 8.238148e-01 < Atom coordinates: 5 H 3.715909e+00 1.015790e+00 -1.764954e+00 1.966374e+00 5.375331e-01 -9.339735e-01 < Atom coordinates: 6 H 3.522512e+00 1.005327e+00 1.532309e+00 1.864033e+00 5.319964e-01 8.108629e-01 < Atom coordinates: 7 H 3.334183e+00 -1.994924e+00 -1.885526e-01 1.764374e+00 -1.055668e+00 -9.977773e-02 > Atom coordinates: 0 C -4.016664e-01 2.074696e-01 -1.707237e-02 -2.125527e-01 1.097882e-01 -9.034308e-03 > Atom coordinates: 1 C 3.389074e+00 -2.390429e-02 -1.716793e-01 1.793421e+00 -1.264961e-02 -9.084876e-02 > Atom coordinates: 2 H -7.212843e-01 2.154486e+00 -3.447577e-03 -3.816872e-01 1.140105e+00 -1.824379e-03 > Atom coordinates: 3 H -5.054870e-01 -9.699817e-01 -1.701681e+00 -2.674922e-01 -5.132922e-01 -9.004906e-01 > Atom coordinates: 4 H -7.084149e-01 -9.090458e-01 1.549386e+00 -3.748770e-01 -4.810463e-01 8.198997e-01 > Atom coordinates: 5 H 3.710874e+00 1.012567e+00 -1.755613e+00 1.963710e+00 5.358272e-01 -9.290303e-01 > Atom coordinates: 6 H 3.503127e+00 1.004875e+00 1.530317e+00 1.853775e+00 5.317568e-01 8.098091e-01 > Atom coordinates: 7 H 3.322145e+00 -1.988916e+00 -1.861012e-01 1.758004e+00 -1.052489e+00 -9.848049e-02 < Center of Mass: 1.479012e+00 8.404204e-02 -9.440507e-02 7.826594e-01 4.447313e-02 -4.995701e-02 > Center of Mass: 1.481594e+00 8.351266e-02 -9.440545e-02 7.840258e-01 4.419300e-02 -4.995721e-02 < Center of Core: 1.479015e+00 8.404448e-02 -9.440506e-02 7.826611e-01 4.447442e-02 -4.995701e-02 > Center of Core: 1.481598e+00 8.351505e-02 -9.440544e-02 7.840276e-01 4.419426e-02 -4.995721e-02 < Energy of MO: 0 occ -1.264499e+00 -3.440905e+01 < Energy of MO: 1 occ -8.734271e-01 -2.376735e+01 < Energy of MO: 2 occ -5.712707e-01 -1.554519e+01 < Energy of MO: 3 occ -5.468360e-01 -1.488028e+01 < Energy of MO: 4 occ -4.681962e-01 -1.274037e+01 < Energy of MO: 5 occ -4.602040e-01 -1.252289e+01 < Energy of MO: 6 occ -4.367181e-01 -1.188380e+01 < Energy of MO: 7 unocc 1.170424e-01 3.184912e+00 < Energy of MO: 8 unocc 1.473531e-01 4.009715e+00 < Energy of MO: 9 unocc 1.588574e-01 4.322765e+00 < Energy of MO: 10 unocc 1.754122e-01 4.773247e+00 < Energy of MO: 11 unocc 1.845414e-01 5.021668e+00 < Energy of MO: 12 unocc 1.911855e-01 5.202465e+00 < Energy of MO: 13 unocc 2.002868e-01 5.450124e+00 > Energy of MO: 0 occ -1.225266e+00 -3.334144e+01 > Energy of MO: 1 occ -9.083636e-01 -2.471803e+01 > Energy of MO: 2 occ -5.683677e-01 -1.546620e+01 > Energy of MO: 3 occ -5.442345e-01 -1.480949e+01 > Energy of MO: 4 occ -4.990770e-01 -1.358069e+01 > Energy of MO: 5 occ -4.790040e-01 -1.303447e+01 > Energy of MO: 6 occ -3.648664e-01 -9.928599e+00 > Energy of MO: 7 unocc 4.091914e-02 1.113475e+00 > Energy of MO: 8 unocc 1.378354e-01 3.750723e+00 > Energy of MO: 9 unocc 1.534649e-01 4.176026e+00 > Energy of MO: 10 unocc 1.853226e-01 5.042925e+00 > Energy of MO: 11 unocc 1.933205e-01 5.260561e+00 > Energy of MO: 12 unocc 1.993162e-01 5.423714e+00 > Energy of MO: 13 unocc 2.038273e-01 5.546467e+00 < Electronic energy(SCF): -1.227649e+01 -3.340629e+02 > Electronic energy(SCF): -1.221125e+01 -3.322876e+02 < Core repulsion energy: 2.148266e+01 5.845776e+02 > Core repulsion energy: 2.089931e+01 5.687036e+02 < Total Dipole moment(SCF): -2.680287e-02 1.247572e-01 -3.075572e-02 1.312580e-01 -6.812612e-02 3.171013e-01 -7.817326e-02 3.336247e-01 > Total Dipole moment(SCF): 5.739871e-02 7.258121e-02 -2.897723e-02 9.696557e-02 1.458930e-01 1.844831e-01 -7.365278e-02 2.464620e-01 < Electronic Dipole moment(SCF): 1.499877e-01 2.587946e-01 -3.028432e-02 3.006461e-01 3.812307e-01 6.577903e-01 -7.697508e-02 7.641663e-01 > Electronic Dipole moment(SCF): 2.491732e-01 2.035466e-01 -2.850801e-02 3.230034e-01 6.333352e-01 5.173641e-01 -7.246014e-02 8.209930e-01 < Core Dipole moment: -1.767905e-01 -1.340373e-01 -4.714008e-04 2.218584e-01 -4.493568e-01 -3.406890e-01 -1.198181e-03 5.639078e-01 > Core Dipole moment: -1.917745e-01 -1.309654e-01 -4.692173e-04 2.322275e-01 -4.874422e-01 -3.328810e-01 -1.192632e-03 5.902636e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.991889e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.790596e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.087202e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.922144e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.636164e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.525288e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.478827e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.039041e-01 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.436520e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -3.188196e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.230923e-01 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.037853e-01 > Mulliken charge(SCF): 0 4 H 1.000000e+00 9.966898e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.076198e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.091823e-01 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.191229e-01 < actual energy change = -3.136514e-02 < expected energy change = -2.077746e-02 < actual/expected energy change = 1.509575 > actual energy change = -1.235766e-01 > expected energy change = -5.128884e-02 > actual/expected energy change = 2.409425 < Energy difference: -3.136514e-02 [a.u.] < Max gradient: 1.235168e-01 [a.u.] < Rms gradient: 4.246652e-02 [a.u.] > Energy difference: -1.235766e-01 [a.u.] > Max gradient: 2.393137e-01 [a.u.] > Rms gradient: 6.867734e-02 [a.u.] < Lowest eigenvalue of the augmented Hessian = -0.037153 < 2nd lowest eigenvalue of the augmented Hessian = 0.422547 > Lowest eigenvalue of the augmented Hessian = -0.020582 > 2nd lowest eigenvalue of the augmented Hessian = 0.832247 < Calculated RFO step size = 0.293261 < Trust radius is 0.300000 > Calculated RFO step size = 0.111049 > Trust radius is 0.150000 < Atom coordinates: 0 C 5.051054e-02 1.725328e-01 -1.167382e-01 2.672903e-02 9.130042e-02 -6.177521e-02 < Atom coordinates: 1 C 2.873413e+00 1.743919e-02 -8.401480e-02 1.520545e+00 9.228420e-03 -4.445872e-02 < Atom coordinates: 2 H -7.315387e-01 2.146321e+00 -9.382952e-03 -3.871136e-01 1.135784e+00 -4.965244e-03 < Atom coordinates: 3 H -5.641812e-01 -9.515746e-01 -1.710459e+00 -2.985518e-01 -5.035516e-01 -9.051357e-01 < Atom coordinates: 4 H -7.217382e-01 -9.131433e-01 1.586533e+00 -3.819274e-01 -4.832146e-01 8.395573e-01 < Atom coordinates: 5 H 3.726473e+00 1.033702e+00 -1.806119e+00 1.971965e+00 5.470116e-01 -9.557568e-01 < Atom coordinates: 6 H 3.574511e+00 1.014560e+00 1.573694e+00 1.891550e+00 5.368818e-01 8.327628e-01 < Atom coordinates: 7 H 3.380919e+00 -2.032287e+00 -1.894042e-01 1.789105e+00 -1.075440e+00 -1.002284e-01 > Atom coordinates: 0 C -3.608091e-01 1.943298e-01 -2.520326e-02 -1.909320e-01 1.028349e-01 -1.333699e-02 > Atom coordinates: 1 C 3.334926e+00 -2.003555e-02 -1.652524e-01 1.764767e+00 -1.060235e-02 -8.744779e-02 > Atom coordinates: 2 H -7.028490e-01 2.163778e+00 -9.099190e-03 -3.719316e-01 1.145022e+00 -4.815084e-03 > Atom coordinates: 3 H -5.152401e-01 -9.666869e-01 -1.707571e+00 -2.726533e-01 -5.115487e-01 -9.036075e-01 > Atom coordinates: 4 H -7.533750e-01 -9.261898e-01 1.577530e+00 -3.986689e-01 -4.901185e-01 8.347929e-01 > Atom coordinates: 5 H 3.722847e+00 1.037097e+00 -1.792535e+00 1.970046e+00 5.488080e-01 -9.485688e-01 > Atom coordinates: 6 H 3.517264e+00 1.014295e+00 1.549534e+00 1.861256e+00 5.367416e-01 8.199783e-01 > Atom coordinates: 7 H 3.345604e+00 -2.009038e+00 -1.832941e-01 1.770417e+00 -1.063137e+00 -9.699505e-02 < Center of Mass: 1.458364e+00 8.585697e-02 -9.879696e-02 7.717330e-01 4.543355e-02 -5.228110e-02 > Center of Mass: 1.476731e+00 8.012024e-02 -9.502897e-02 7.814523e-01 4.239780e-02 -5.028716e-02 < Center of Core: 1.458365e+00 8.585960e-02 -9.879741e-02 7.717336e-01 4.543494e-02 -5.228134e-02 > Center of Core: 1.476734e+00 8.012227e-02 -9.502903e-02 7.814539e-01 4.239888e-02 -5.028719e-02 < Energy of MO: 0 occ -1.286776e+00 -3.501524e+01 < Energy of MO: 1 occ -8.457143e-01 -2.301324e+01 < Energy of MO: 2 occ -5.741426e-01 -1.562334e+01 < Energy of MO: 3 occ -5.472186e-01 -1.489069e+01 < Energy of MO: 4 occ -4.998981e-01 -1.360303e+01 < Energy of MO: 5 occ -4.417800e-01 -1.202154e+01 < Energy of MO: 6 occ -4.223537e-01 -1.149292e+01 < Energy of MO: 7 unocc 1.375516e-01 3.743000e+00 < Energy of MO: 8 unocc 1.487751e-01 4.048409e+00 < Energy of MO: 9 unocc 1.536232e-01 4.180332e+00 < Energy of MO: 10 unocc 1.695307e-01 4.613201e+00 < Energy of MO: 11 unocc 1.784247e-01 4.855221e+00 < Energy of MO: 12 unocc 1.837007e-01 4.998790e+00 < Energy of MO: 13 unocc 1.986203e-01 5.404778e+00 > Energy of MO: 0 occ -1.221758e+00 -3.324599e+01 > Energy of MO: 1 occ -8.984877e-01 -2.444929e+01 > Energy of MO: 2 occ -5.657054e-01 -1.539375e+01 > Energy of MO: 3 occ -5.420625e-01 -1.475039e+01 > Energy of MO: 4 occ -4.923953e-01 -1.339886e+01 > Energy of MO: 5 occ -4.749232e-01 -1.292342e+01 > Energy of MO: 6 occ -3.756670e-01 -1.022250e+01 > Energy of MO: 7 unocc 5.463638e-02 1.486743e+00 > Energy of MO: 8 unocc 1.381896e-01 3.760359e+00 > Energy of MO: 9 unocc 1.527082e-01 4.155435e+00 > Energy of MO: 10 unocc 1.846481e-01 5.024570e+00 > Energy of MO: 11 unocc 1.914104e-01 5.208584e+00 > Energy of MO: 12 unocc 1.958577e-01 5.329602e+00 > Energy of MO: 13 unocc 2.015699e-01 5.485041e+00 < Electronic energy(SCF): -1.229451e+01 -3.345532e+02 > Electronic energy(SCF): -1.222723e+01 -3.327224e+02 < Core repulsion energy: 2.171391e+01 5.908703e+02 > Core repulsion energy: 2.087784e+01 5.681196e+02 < Total Dipole moment(SCF): 4.808242e-02 1.157954e-01 -1.615465e-02 1.264179e-01 1.222133e-01 2.943227e-01 -4.106103e-02 3.213222e-01 > Total Dipole moment(SCF): 7.055265e-02 7.649498e-02 -1.951588e-02 1.058774e-01 1.793270e-01 1.944309e-01 -4.960442e-02 2.691136e-01 < Electronic Dipole moment(SCF): 1.050558e-01 2.603646e-01 -4.116888e-02 2.837628e-01 2.670253e-01 6.617809e-01 -1.046409e-01 7.212532e-01 > Electronic Dipole moment(SCF): 2.341062e-01 1.877745e-01 -2.266488e-02 3.009630e-01 5.950389e-01 4.772754e-01 -5.760839e-02 7.649717e-01 < Core Dipole moment: -5.697341e-02 -1.445692e-01 2.501423e-02 1.573910e-01 -1.448120e-01 -3.674583e-01 6.357984e-02 4.000481e-01 > Core Dipole moment: -1.635536e-01 -1.112796e-01 3.149004e-03 1.978455e-01 -4.157119e-01 -2.828445e-01 8.003971e-03 5.028732e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.717262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.647840e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.012965e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.768614e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 7.754905e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.450096e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.057319e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.490432e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.353473e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -3.147485e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.198056e-01 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.012603e-01 > Mulliken charge(SCF): 0 4 H 1.000000e+00 9.886574e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.069980e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.065477e-01 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.166184e-01 < actual energy change = -1.802074e-02 < expected energy change = -1.857656e-02 < actual/expected energy change = 0.970080 > actual energy change = -1.597894e-02 > expected energy change = -1.029124e-02 > actual/expected energy change = 1.552674 < Energy difference: -1.802074e-02 [a.u.] < Max gradient: 9.653856e-02 [a.u.] < Rms gradient: 2.687443e-02 [a.u.] > Energy difference: -1.597894e-02 [a.u.] > Max gradient: 1.140039e-01 [a.u.] > Rms gradient: 4.056313e-02 [a.u.] < Lowest eigenvalue of the augmented Hessian = -0.003292 < 2nd lowest eigenvalue of the augmented Hessian = 0.495485 < 3rd lowest eigenvalue of the augmented Hessian = 1.000000 < Calculated RFO step size = 0.056675 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.408469e-02 1.720946e-01 -9.918461e-02 1.274507e-02 9.106852e-02 -5.248623e-02 < Atom coordinates: 1 C 2.899543e+00 1.772337e-02 -9.478624e-02 1.534372e+00 9.378803e-03 -5.015872e-02 < Atom coordinates: 2 H -7.267310e-01 2.133732e+00 -1.461115e-02 -3.845695e-01 1.129122e+00 -7.731887e-03 < Atom coordinates: 3 H -5.709654e-01 -9.496314e-01 -1.714051e+00 -3.021419e-01 -5.025233e-01 -9.070367e-01 < Atom coordinates: 4 H -7.153682e-01 -9.024074e-01 1.572617e+00 -3.785566e-01 -4.775334e-01 8.321932e-01 < Atom coordinates: 5 H 3.716874e+00 1.024025e+00 -1.787933e+00 1.966885e+00 5.418908e-01 -9.461336e-01 < Atom coordinates: 6 H 3.578228e+00 1.009637e+00 1.570323e+00 1.893517e+00 5.342766e-01 8.309792e-01 < Atom coordinates: 7 H 3.382703e+00 -2.017623e+00 -1.882645e-01 1.790049e+00 -1.067680e+00 -9.962528e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.458256e+00 8.580060e-02 -9.631524e-02 7.716758e-01 4.540372e-02 -5.096783e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.458257e+00 8.580323e-02 -9.631544e-02 7.716763e-01 4.540511e-02 -5.096793e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.284867e+00 -3.496330e+01 < Energy of MO: 1 occ -8.523825e-01 -2.319469e+01 < Energy of MO: 2 occ -5.724612e-01 -1.557759e+01 < Energy of MO: 3 occ -5.487359e-01 -1.493198e+01 < Energy of MO: 4 occ -4.936554e-01 -1.343315e+01 < Energy of MO: 5 occ -4.451960e-01 -1.211450e+01 < Energy of MO: 6 occ -4.285238e-01 -1.166082e+01 < Energy of MO: 7 unocc 1.373054e-01 3.736300e+00 < Energy of MO: 8 unocc 1.498948e-01 4.078878e+00 < Energy of MO: 9 unocc 1.592262e-01 4.332800e+00 < Energy of MO: 10 unocc 1.714679e-01 4.665917e+00 < Energy of MO: 11 unocc 1.750762e-01 4.764105e+00 < Energy of MO: 12 unocc 1.864207e-01 5.072807e+00 < Energy of MO: 13 unocc 1.981057e-01 5.390774e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229673e+01 -3.346137e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.170727e+01 5.906896e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.886984e-02 1.083448e-01 -1.821745e-02 1.165390e-01 9.879730e-02 2.753851e-01 -4.630414e-02 2.962126e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 9.521547e-02 2.525869e-01 -2.883057e-02 2.714725e-01 2.420136e-01 6.420119e-01 -7.328001e-02 6.900144e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -5.634563e-02 -1.442421e-01 1.061312e-02 1.552200e-01 -1.432163e-01 -3.666269e-01 2.697587e-02 3.945299e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.736266e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667007e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 1.013217e-01 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.687830e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.027834e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660519e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 9.009811e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.514567e-02 < < < actual energy change = -2.222913e-03 < expected energy change = -1.646013e-03 < actual/expected energy change = 1.350483 < < ====== Optimization Logs ====== < Energy difference: -2.222913e-03 [a.u.] < Max gradient: 3.011362e-02 [a.u.] < Rms gradient: 1.379044e-02 [a.u.] < < < < ========== START: BFGS step 4 < < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 < Calculated RFO step size = 0.083981 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02 < Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02 < Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02 < Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01 < Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01 < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 < Energy of MO: 3 occ -5.527806e-01 -1.504205e+01 < Energy of MO: 4 occ -4.965469e-01 -1.351184e+01 < Energy of MO: 5 occ -4.442286e-01 -1.208817e+01 < Energy of MO: 6 occ -4.315861e-01 -1.174415e+01 < Energy of MO: 7 unocc 1.380535e-01 3.756657e+00 < Energy of MO: 8 unocc 1.524091e-01 4.147296e+00 < Energy of MO: 9 unocc 1.625866e-01 4.424241e+00 < Energy of MO: 10 unocc 1.698114e-01 4.620841e+00 < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.178571e+01 5.928241e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 < < < actual energy change = -2.499199e-03 < expected energy change = -1.738839e-03 < actual/expected energy change = 1.437281 < < ====== Optimization Logs ====== < Energy difference: -2.499199e-03 [a.u.] < Max gradient: 1.802741e-02 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] < < < < ========== START: BFGS step 5 < < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 < Calculated RFO step size = 0.089999 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02 < Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02 < Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02 < Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01 < Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01 < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 < Energy of MO: 3 occ -5.565941e-01 -1.514582e+01 < Energy of MO: 4 occ -5.036479e-01 -1.370507e+01 < Energy of MO: 5 occ -4.409445e-01 -1.199881e+01 < Energy of MO: 6 occ -4.319315e-01 -1.175355e+01 < Energy of MO: 7 unocc 1.391189e-01 3.785649e+00 < Energy of MO: 8 unocc 1.548921e-01 4.214863e+00 < Energy of MO: 9 unocc 1.629424e-01 4.433925e+00 < Energy of MO: 10 unocc 1.673686e-01 4.554369e+00 < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187969e+01 5.953813e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 < < < actual energy change = -1.329674e-03 < expected energy change = -1.081790e-03 < actual/expected energy change = 1.229143 < < ====== Optimization Logs ====== < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] < < < < ========== START: BFGS step 6 < < Lowest eigenvalue of the augmented Hessian = -0.000624 < 2nd lowest eigenvalue of the augmented Hessian = 0.181748 < 3rd lowest eigenvalue of the augmented Hessian = 0.827908 < Calculated RFO step size = 0.042925 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.659363e-02 1.399671e-01 -7.987846e-02 1.936451e-02 7.406742e-02 -4.226986e-02 < Atom coordinates: 1 C 2.857327e+00 3.126153e-02 -1.091114e-01 1.512033e+00 1.654289e-02 -5.773926e-02 < Atom coordinates: 2 H -7.086319e-01 2.062138e+00 -5.405714e-02 -3.749918e-01 1.091237e+00 -2.860581e-02 < Atom coordinates: 3 H -6.532244e-01 -9.060888e-01 -1.737054e+00 -3.456715e-01 -4.794815e-01 -9.192096e-01 < Atom coordinates: 4 H -7.052855e-01 -8.535068e-01 1.547704e+00 -3.732210e-01 -4.516563e-01 8.190097e-01 < Atom coordinates: 5 H 3.676248e+00 9.890793e-01 -1.727157e+00 1.945386e+00 5.233982e-01 -9.139722e-01 < Atom coordinates: 6 H 3.640338e+00 9.756695e-01 1.576302e+00 1.926384e+00 5.163021e-01 8.341428e-01 < Atom coordinates: 7 H 3.445003e+00 -1.950971e+00 -1.726375e-01 1.823017e+00 -1.032409e+00 -9.135582e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447386e+00 7.899848e-02 -9.449261e-02 7.659235e-01 4.180420e-02 -5.000333e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447386e+00 7.900039e-02 -9.449261e-02 7.659234e-01 4.180521e-02 -5.000333e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299492e+00 -3.536126e+01 < Energy of MO: 1 occ -8.623985e-01 -2.346725e+01 < Energy of MO: 2 occ -5.678892e-01 -1.545318e+01 < Energy of MO: 3 occ -5.577541e-01 -1.517738e+01 < Energy of MO: 4 occ -5.068042e-01 -1.379095e+01 < Energy of MO: 5 occ -4.391161e-01 -1.194905e+01 < Energy of MO: 6 occ -4.318715e-01 -1.175192e+01 < Energy of MO: 7 unocc 1.393550e-01 3.792074e+00 < Energy of MO: 8 unocc 1.558551e-01 4.241067e+00 < Energy of MO: 9 unocc 1.626698e-01 4.426506e+00 < Energy of MO: 10 unocc 1.662721e-01 4.524530e+00 < Energy of MO: 11 unocc 1.833970e-01 4.990526e+00 < Energy of MO: 12 unocc 1.926963e-01 5.243576e+00 < Energy of MO: 13 unocc 1.966886e-01 5.352213e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230105e+01 -3.347314e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.190480e+01 5.960647e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.673798e-02 6.576640e-02 1.610804e-03 6.788206e-02 4.254372e-02 1.671616e-01 4.094256e-03 1.725390e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.000497e-02 1.705365e-01 1.574237e-03 1.708370e-01 2.543010e-02 4.334607e-01 4.001311e-03 4.342245e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 6.733014e-03 -1.047701e-01 3.656711e-05 1.049863e-01 1.711362e-02 -2.662992e-01 9.294434e-05 2.668485e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.613396e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.615326e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.315921e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.447083e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.401889e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.629665e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.624273e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.868392e-02 < < < actual energy change = -4.952496e-04 < expected energy change = -3.120352e-04 < actual/expected energy change = 1.587160 < < ====== Optimization Logs ====== < Energy difference: -4.952496e-04 [a.u.] < Max gradient: 1.183922e-02 [a.u.] < Rms gradient: 5.151528e-03 [a.u.] < < < < ========== START: BFGS step 7 < < Lowest eigenvalue of the augmented Hessian = -0.001114 < 2nd lowest eigenvalue of the augmented Hessian = 0.107925 < 3rd lowest eigenvalue of the augmented Hessian = 0.698604 < Calculated RFO step size = 0.084289 > Lowest eigenvalue of the augmented Hessian = -0.066378 > 2nd lowest eigenvalue of the augmented Hessian = 0.358835 > 3rd lowest eigenvalue of the augmented Hessian = 0.990673 > Calculated RFO step size = 0.421904 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 4.112001e-02 1.189053e-01 -8.973496e-02 2.175977e-02 6.292196e-02 -4.748570e-02 < Atom coordinates: 1 C 2.853670e+00 3.384006e-02 -1.058829e-01 1.510097e+00 1.790739e-02 -5.603082e-02 < Atom coordinates: 2 H -7.052271e-01 2.044248e+00 -7.039503e-02 -3.731901e-01 1.081769e+00 -3.725144e-02 < Atom coordinates: 3 H -6.937083e-01 -8.800436e-01 -1.746146e+00 -3.670946e-01 -4.656990e-01 -9.240208e-01 < Atom coordinates: 4 H -7.210569e-01 -8.463129e-01 1.563885e+00 -3.815669e-01 -4.478495e-01 8.275724e-01 < Atom coordinates: 5 H 3.674701e+00 9.874139e-01 -1.723293e+00 1.944568e+00 5.225169e-01 -9.119275e-01 < Atom coordinates: 6 H 3.658016e+00 9.544688e-01 1.574042e+00 1.935739e+00 5.050831e-01 8.329470e-01 < Atom coordinates: 7 H 3.480853e+00 -1.924970e+00 -1.583650e-01 1.841988e+00 -1.018650e+00 -8.380316e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447704e+00 7.223512e-02 -9.691791e-02 7.660917e-01 3.822518e-02 -5.128675e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447703e+00 7.223632e-02 -9.691817e-02 7.660917e-01 3.822581e-02 -5.128689e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.299870e+00 -3.537154e+01 < Energy of MO: 1 occ -8.650783e-01 -2.354017e+01 < Energy of MO: 2 occ -5.648962e-01 -1.537173e+01 < Energy of MO: 3 occ -5.589643e-01 -1.521031e+01 < Energy of MO: 4 occ -5.100207e-01 -1.387848e+01 < Energy of MO: 5 occ -4.367242e-01 -1.188397e+01 < Energy of MO: 6 occ -4.329362e-01 -1.178089e+01 < Energy of MO: 7 unocc 1.390827e-01 3.784663e+00 < Energy of MO: 8 unocc 1.572214e-01 4.278246e+00 < Energy of MO: 9 unocc 1.628014e-01 4.430086e+00 < Energy of MO: 10 unocc 1.649215e-01 4.487778e+00 < Energy of MO: 11 unocc 1.852703e-01 5.041502e+00 < Energy of MO: 12 unocc 1.935667e-01 5.267261e+00 < Energy of MO: 13 unocc 1.957928e-01 5.327836e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230182e+01 -3.347523e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.191105e+01 5.962348e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.541369e-02 4.780980e-02 7.528536e-03 5.079407e-02 -3.917771e-02 1.215204e-01 1.913563e-02 1.291057e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.030194e-02 1.133329e-01 -6.581807e-03 1.153249e-01 -5.160239e-02 2.880635e-01 -1.672929e-02 2.931267e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.888242e-03 -6.552307e-02 1.411034e-02 6.720320e-02 1.242467e-02 -1.665431e-01 3.586492e-02 1.708135e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.582189e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.588456e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.905959e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531697e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.453811e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591796e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.590404e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.632784e-02 < < < actual energy change = -7.687431e-04 < expected energy change = -5.570941e-04 < actual/expected energy change = 1.379916 < < ====== Optimization Logs ====== < Energy difference: -7.687431e-04 [a.u.] < Max gradient: 1.029066e-02 [a.u.] < Rms gradient: 4.923371e-03 [a.u.] < < < < ========== START: BFGS step 8 < < Lowest eigenvalue of the augmented Hessian = -0.000640 < 2nd lowest eigenvalue of the augmented Hessian = 0.081464 < 3rd lowest eigenvalue of the augmented Hessian = 0.581060 < Calculated RFO step size = 0.065397 > Scaling factor is increased to 1.546980e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.086890 > 2nd lowest eigenvalue of the augmented Hessian = 0.273078 > 3rd lowest eigenvalue of the augmented Hessian = 0.642161 > Calculated RFO step size = 0.355710 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.605996e-02 1.033762e-01 -9.506800e-02 1.908211e-02 5.470435e-02 -5.030782e-02 < Atom coordinates: 1 C 2.859682e+00 3.589586e-02 -1.008761e-01 1.513279e+00 1.899527e-02 -5.338132e-02 < Atom coordinates: 2 H -7.031447e-01 2.033691e+00 -8.280614e-02 -3.720882e-01 1.076183e+00 -4.381912e-02 < Atom coordinates: 3 H -7.260820e-01 -8.609998e-01 -1.754162e+00 -3.842260e-01 -4.556215e-01 -9.282623e-01 < Atom coordinates: 4 H -7.363925e-01 -8.429262e-01 1.578165e+00 -3.896821e-01 -4.460573e-01 8.351289e-01 < Atom coordinates: 5 H 3.677768e+00 9.902886e-01 -1.727235e+00 1.946191e+00 5.240382e-01 -9.140132e-01 < Atom coordinates: 6 H 3.669129e+00 9.381758e-01 1.572580e+00 1.941619e+00 4.964613e-01 8.321734e-01 < Atom coordinates: 7 H 3.511348e+00 -1.909952e+00 -1.464887e-01 1.858125e+00 -1.010703e+00 -7.751849e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448052e+00 6.730504e-02 -9.703728e-02 7.662761e-01 3.561629e-02 -5.134992e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448052e+00 6.730571e-02 -9.703755e-02 7.662761e-01 3.561665e-02 -5.135006e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.297054e+00 -3.529492e+01 < Energy of MO: 1 occ -8.674527e-01 -2.360478e+01 < Energy of MO: 2 occ -5.619087e-01 -1.529044e+01 < Energy of MO: 3 occ -5.589446e-01 -1.520978e+01 < Energy of MO: 4 occ -5.100176e-01 -1.387840e+01 < Energy of MO: 5 occ -4.359994e-01 -1.186424e+01 < Energy of MO: 6 occ -4.344693e-01 -1.182261e+01 < Energy of MO: 7 unocc 1.382722e-01 3.762609e+00 < Energy of MO: 8 unocc 1.577435e-01 4.292455e+00 < Energy of MO: 9 unocc 1.632566e-01 4.442475e+00 < Energy of MO: 10 unocc 1.645365e-01 4.477303e+00 < Energy of MO: 11 unocc 1.855372e-01 5.048766e+00 < Energy of MO: 12 unocc 1.939120e-01 5.276657e+00 < Energy of MO: 13 unocc 1.949421e-01 5.304686e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230226e+01 -3.347643e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.187781e+01 5.953303e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.551325e-02 3.119348e-02 5.318500e-03 4.756586e-02 -9.026571e-02 7.928592e-02 1.351828e-02 1.209004e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.837943e-02 6.810783e-02 -9.484530e-03 7.875032e-02 -9.755079e-02 1.731129e-01 -2.410728e-02 2.001634e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.866172e-03 -3.691435e-02 1.480303e-02 3.987498e-02 7.285085e-03 -9.382695e-02 3.762556e-02 1.013521e-01 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567068e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574031e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.617801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.614719e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520906e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.583412e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.597910e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.476245e-02 < < < actual energy change = -4.400268e-04 < expected energy change = -3.200113e-04 < actual/expected energy change = 1.375035 < < ====== Optimization Logs ====== < Energy difference: -4.400268e-04 [a.u.] < Max gradient: 1.108484e-02 [a.u.] < Rms gradient: 4.301842e-03 [a.u.] < < < < ========== START: BFGS step 9 < < Lowest eigenvalue of the augmented Hessian = -0.000319 < 2nd lowest eigenvalue of the augmented Hessian = 0.073679 < 3rd lowest eigenvalue of the augmented Hessian = 0.473282 < Calculated RFO step size = 0.040350 > Scaling factor is increased to 2.017678e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.098876 > 2nd lowest eigenvalue of the augmented Hessian = 0.238784 > 3rd lowest eigenvalue of the augmented Hessian = 0.494123 > Calculated RFO step size = 0.309420 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.710328e-02 9.589648e-02 -9.561062e-02 1.434244e-02 5.074623e-02 -5.059496e-02 < Atom coordinates: 1 C 2.867218e+00 3.755316e-02 -9.672735e-02 1.517266e+00 1.987228e-02 -5.118591e-02 < Atom coordinates: 2 H -7.024696e-01 2.030279e+00 -8.988630e-02 -3.717309e-01 1.074378e+00 -4.756578e-02 < Atom coordinates: 3 H -7.459381e-01 -8.516063e-01 -1.759499e+00 -3.947334e-01 -4.506506e-01 -9.310865e-01 < Atom coordinates: 4 H -7.465844e-01 -8.422069e-01 1.585772e+00 -3.950755e-01 -4.456767e-01 8.391542e-01 < Atom coordinates: 5 H 3.681685e+00 9.949375e-01 -1.734794e+00 1.948264e+00 5.264983e-01 -9.180133e-01 < Atom coordinates: 6 H 3.675116e+00 9.305446e-01 1.574508e+00 1.944788e+00 4.924230e-01 8.331937e-01 < Atom coordinates: 7 H 3.532238e+00 -1.907849e+00 -1.396534e-01 1.869180e+00 -1.009590e+00 -7.390137e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447532e+00 6.517451e-02 -9.571775e-02 7.660010e-01 3.448886e-02 -5.065165e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447532e+00 6.517495e-02 -9.571788e-02 7.660010e-01 3.448910e-02 -5.065172e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.293208e+00 -3.519026e+01 < Energy of MO: 1 occ -8.686820e-01 -2.363823e+01 < Energy of MO: 2 occ -5.597360e-01 -1.523131e+01 < Energy of MO: 3 occ -5.582513e-01 -1.519091e+01 < Energy of MO: 4 occ -5.084849e-01 -1.383669e+01 < Energy of MO: 5 occ -4.365182e-01 -1.187836e+01 < Energy of MO: 6 occ -4.353309e-01 -1.184605e+01 < Energy of MO: 7 unocc 1.374229e-01 3.739497e+00 < Energy of MO: 8 unocc 1.576362e-01 4.289533e+00 < Energy of MO: 9 unocc 1.636189e-01 4.452333e+00 < Energy of MO: 10 unocc 1.646008e-01 4.479051e+00 < Energy of MO: 11 unocc 1.849346e-01 5.032366e+00 < Energy of MO: 12 unocc 1.936462e-01 5.269423e+00 < Energy of MO: 13 unocc 1.944621e-01 5.291627e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230247e+01 -3.347700e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.183052e+01 5.940434e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -3.451990e-02 1.981613e-02 -5.051506e-05 3.980333e-02 -8.774084e-02 5.036760e-02 -1.283965e-04 1.011700e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -4.040300e-02 4.436722e-02 -7.196416e-03 6.043709e-02 -1.026942e-01 1.127703e-01 -1.829147e-02 1.536158e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 5.883104e-03 -2.455109e-02 7.145901e-03 2.623797e-02 1.495336e-02 -6.240266e-02 1.816307e-02 6.669027e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561188e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571092e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.483307e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.654367e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.578339e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591336e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.614174e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.401277e-02 < < < actual energy change = -2.107817e-04 < expected energy change = -1.595973e-04 < actual/expected energy change = 1.320710 < < ====== Optimization Logs ====== < Energy difference: -2.107817e-04 [a.u.] < Max gradient: 8.945952e-03 [a.u.] < Rms gradient: 3.004880e-03 [a.u.] < < < < ========== START: BFGS step 10 < < Lowest eigenvalue of the augmented Hessian = -0.000117 < 2nd lowest eigenvalue of the augmented Hessian = 0.074850 < 3rd lowest eigenvalue of the augmented Hessian = 0.382434 < Calculated RFO step size = 0.018772 > Scaling factor is increased to 2.289135e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.104230 > 2nd lowest eigenvalue of the augmented Hessian = 0.225676 > 3rd lowest eigenvalue of the augmented Hessian = 0.436690 > Calculated RFO step size = 0.287034 < Atom coordinates: 0 C 2.068135e-02 9.468658e-02 -9.391832e-02 1.094410e-02 5.010598e-02 -4.969944e-02 < Atom coordinates: 1 C 2.871406e+00 3.817904e-02 -9.556088e-02 1.519483e+00 2.020348e-02 -5.056864e-02 < Atom coordinates: 2 H -7.029111e-01 2.031096e+00 -9.235782e-02 -3.719645e-01 1.074809e+00 -4.887365e-02 < Atom coordinates: 3 H -7.538258e-01 -8.496027e-01 -1.761431e+00 -3.989074e-01 -4.495904e-01 -9.321091e-01 < Atom coordinates: 4 H -7.504049e-01 -8.423871e-01 1.586551e+00 -3.970972e-01 -4.457720e-01 8.395665e-01 < Atom coordinates: 5 H 3.683091e+00 9.979163e-01 -1.740202e+00 1.949008e+00 5.280746e-01 -9.208750e-01 < Atom coordinates: 6 H 3.677838e+00 9.300905e-01 1.578704e+00 1.946228e+00 4.921827e-01 8.354139e-01 < Atom coordinates: 7 H 3.542492e+00 -1.912429e+00 -1.376752e-01 1.874606e+00 -1.012014e+00 -7.285460e-02 > Atom coordinates: 0 C -2.088189e-01 1.603712e-01 -4.333947e-02 -1.105022e-01 8.486479e-02 -2.293426e-02 > Atom coordinates: 1 C 3.149185e+00 5.475222e-04 -1.501777e-01 1.666477e+00 2.897363e-04 -7.947062e-02 > Atom coordinates: 2 H -7.181370e-01 2.189219e+00 -2.593386e-02 -3.800217e-01 1.158485e+00 -1.372361e-02 > Atom coordinates: 3 H -5.504273e-01 -9.499437e-01 -1.727640e+00 -2.912736e-01 -5.026886e-01 -9.142279e-01 > Atom coordinates: 4 H -7.999681e-01 -9.446627e-01 1.623761e+00 -4.233249e-01 -4.998939e-01 8.592572e-01 > Atom coordinates: 5 H 3.756949e+00 1.069757e+00 -1.850785e+00 1.988092e+00 5.660911e-01 -9.793931e-01 > Atom coordinates: 6 H 3.559913e+00 1.021866e+00 1.592688e+00 1.883825e+00 5.407483e-01 8.428140e-01 > Atom coordinates: 7 H 3.399672e+00 -2.059605e+00 -1.744630e-01 1.799029e+00 -1.089896e+00 -9.232183e-02 < Center of Mass: 1.446715e+00 6.496080e-02 -9.467168e-02 7.655684e-01 3.437578e-02 -5.009809e-02 > Center of Mass: 1.464381e+00 7.522590e-02 -9.614924e-02 7.749169e-01 3.980783e-02 -5.087999e-02 < Center of Core: 1.446715e+00 6.496123e-02 -9.467170e-02 7.655683e-01 3.437600e-02 -5.009810e-02 > Center of Core: 1.464382e+00 7.522742e-02 -9.614942e-02 7.749178e-01 3.980863e-02 -5.088008e-02 < Energy of MO: 0 occ -1.290562e+00 -3.511826e+01 < Energy of MO: 1 occ -8.688753e-01 -2.364349e+01 < Energy of MO: 2 occ -5.586223e-01 -1.520101e+01 < Energy of MO: 3 occ -5.577097e-01 -1.517617e+01 < Energy of MO: 4 occ -5.071745e-01 -1.380103e+01 < Energy of MO: 5 occ -4.369406e-01 -1.188985e+01 < Energy of MO: 6 occ -4.357386e-01 -1.185714e+01 < Energy of MO: 7 unocc 1.369320e-01 3.726139e+00 < Energy of MO: 8 unocc 1.573426e-01 4.281543e+00 < Energy of MO: 9 unocc 1.638798e-01 4.459432e+00 < Energy of MO: 10 unocc 1.645675e-01 4.478145e+00 < Energy of MO: 11 unocc 1.843091e-01 5.015346e+00 < Energy of MO: 12 unocc 1.934167e-01 5.263180e+00 < Energy of MO: 13 unocc 1.941210e-01 5.282344e+00 > Energy of MO: 0 occ -1.226616e+00 -3.337819e+01 > Energy of MO: 1 occ -8.715609e-01 -2.371657e+01 > Energy of MO: 2 occ -5.589944e-01 -1.521113e+01 > Energy of MO: 3 occ -5.399550e-01 -1.469304e+01 > Energy of MO: 4 occ -4.691722e-01 -1.276693e+01 > Energy of MO: 5 occ -4.612190e-01 -1.255051e+01 > Energy of MO: 6 occ -4.183882e-01 -1.138501e+01 > Energy of MO: 7 unocc 9.996911e-02 2.720320e+00 > Energy of MO: 8 unocc 1.403879e-01 3.820180e+00 > Energy of MO: 9 unocc 1.521240e-01 4.139538e+00 > Energy of MO: 10 unocc 1.767287e-01 4.809072e+00 > Energy of MO: 11 unocc 1.841600e-01 5.011289e+00 > Energy of MO: 12 unocc 1.872801e-01 5.096191e+00 > Energy of MO: 13 unocc 1.950727e-01 5.308242e+00 < Electronic energy(SCF): -1.230255e+01 -3.347721e+02 > Electronic energy(SCF): -1.226500e+01 -3.337502e+02 < Core repulsion energy: 2.179718e+01 5.931362e+02 > Core repulsion energy: 2.098256e+01 5.709691e+02 < Total Dipole moment(SCF): -2.148940e-02 1.520839e-02 -2.853409e-03 2.648077e-02 -5.462061e-02 3.865588e-02 -7.252643e-03 6.730742e-02 > Total Dipole moment(SCF): 8.589361e-02 9.623112e-02 -5.164425e-03 1.290923e-01 2.183198e-01 2.445952e-01 -1.312666e-02 3.281199e-01 < Electronic Dipole moment(SCF): -3.211605e-02 3.851939e-02 -3.929090e-03 5.030529e-02 -8.163088e-02 9.790653e-02 -9.986753e-03 1.278633e-01 > Electronic Dipole moment(SCF): 1.777812e-01 1.791094e-01 -1.481425e-02 2.527959e-01 4.518748e-01 4.552507e-01 -3.765407e-02 6.425433e-01 < Core Dipole moment: 1.062666e-02 -2.331100e-02 1.075682e-03 2.564148e-02 2.701027e-02 -5.925065e-02 2.734111e-03 6.517415e-02 > Core Dipole moment: -9.188757e-02 -8.287827e-02 9.649823e-03 1.241179e-01 -2.335550e-01 -2.106556e-01 2.452741e-02 3.154763e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559740e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573375e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.463355e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.649813e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.607069e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.603292e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.619648e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.387971e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -3.029029e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.920651e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 1.081732e-01 > Mulliken charge(SCF): 0 3 H 1.000000e+00 9.156202e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 9.378544e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 1.006074e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 9.574150e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.050984e-01 < actual energy change = -7.789505e-05 < expected energy change = -5.837057e-05 < actual/expected energy change = 1.334492 > actual energy change = -3.777166e-02 > expected energy change = -3.011410e-02 > actual/expected energy change = 1.254285 < Energy difference: -7.789505e-05 [a.u.] < Max gradient: 3.914513e-03 [a.u.] < Rms gradient: 1.806713e-03 [a.u.] < > Energy difference: -3.777166e-02 [a.u.] > Max gradient: 1.093142e-01 [a.u.] > Rms gradient: 3.341014e-02 [a.u.] < ========== START: BFGS step 11 < < Lowest eigenvalue of the augmented Hessian = -0.000045 < 2nd lowest eigenvalue of the augmented Hessian = 0.076116 < 3rd lowest eigenvalue of the augmented Hessian = 0.309755 < Calculated RFO step size = 0.010569 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.816088e-02 9.542341e-02 -9.244120e-02 9.610324e-03 5.049589e-02 -4.891778e-02 < Atom coordinates: 1 C 2.872998e+00 3.786914e-02 -9.609028e-02 1.520325e+00 2.003949e-02 -5.084879e-02 < Atom coordinates: 2 H -7.038265e-01 2.032729e+00 -9.309600e-02 -3.724490e-01 1.075674e+00 -4.926428e-02 < Atom coordinates: 3 H -7.569725e-01 -8.496764e-01 -1.761623e+00 -4.005726e-01 -4.496294e-01 -9.322109e-01 < Atom coordinates: 4 H -7.515598e-01 -8.424303e-01 1.584795e+00 -3.977083e-01 -4.457949e-01 8.386375e-01 < Atom coordinates: 5 H 3.682260e+00 9.989698e-01 -1.742805e+00 1.948568e+00 5.286320e-01 -9.222526e-01 < Atom coordinates: 6 H 3.679281e+00 9.316281e-01 1.582829e+00 1.946991e+00 4.929964e-01 8.375973e-01 < Atom coordinates: 7 H 3.548027e+00 -1.916964e+00 -1.374595e-01 1.877535e+00 -1.014413e+00 -7.274043e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446375e+00 6.511703e-02 -9.432489e-02 7.653886e-01 3.445845e-02 -4.991458e-02 < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446375e+00 6.511747e-02 -9.432487e-02 7.653885e-01 3.445868e-02 -4.991457e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289235e+00 -3.508216e+01 < Energy of MO: 1 occ -8.687101e-01 -2.363899e+01 < Energy of MO: 2 occ -5.580299e-01 -1.518489e+01 < Energy of MO: 3 occ -5.575079e-01 -1.517068e+01 < Energy of MO: 4 occ -5.066082e-01 -1.378562e+01 < Energy of MO: 5 occ -4.369574e-01 -1.189031e+01 < Energy of MO: 6 occ -4.359078e-01 -1.186175e+01 < Energy of MO: 7 unocc 1.367227e-01 3.720444e+00 < Energy of MO: 8 unocc 1.571394e-01 4.276014e+00 < Energy of MO: 9 unocc 1.640182e-01 4.463199e+00 < Energy of MO: 10 unocc 1.643550e-01 4.472362e+00 < Energy of MO: 11 unocc 1.840164e-01 5.007380e+00 < Energy of MO: 12 unocc 1.933502e-01 5.261369e+00 < Energy of MO: 13 unocc 1.938362e-01 5.274594e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230258e+01 -3.347730e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177998e+01 5.926680e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -9.090238e-03 1.384937e-02 -2.926797e-03 1.682271e-02 -2.310508e-02 3.520159e-02 -7.439178e-03 4.275908e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -2.168884e-02 3.806691e-02 -1.990107e-03 4.385722e-02 -5.512754e-02 9.675646e-02 -5.058350e-03 1.114740e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.259860e-02 -2.421754e-02 -9.366896e-04 2.731468e-02 3.202246e-02 -6.155487e-02 -2.380828e-03 6.942699e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559730e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574412e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.475591e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.629275e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.613154e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.611488e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.615692e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.396216e-02 < < < actual energy change = -3.013499e-05 < expected energy change = -2.239544e-05 < actual/expected energy change = 1.345586 < < ====== Optimization Logs ====== < Energy difference: -3.013499e-05 [a.u.] < Max gradient: 2.348107e-03 [a.u.] < Rms gradient: 1.224477e-03 [a.u.] < < < < ========== START: BFGS step 12 > ========== START: BFGS step 4 < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.075118 < 3rd lowest eigenvalue of the augmented Hessian = 0.260063 < Calculated RFO step size = 0.007479 > Lowest eigenvalue of the augmented Hessian = -0.057636 > 2nd lowest eigenvalue of the augmented Hessian = 0.224602 > 3rd lowest eigenvalue of the augmented Hessian = 0.979964 > Calculated RFO step size = 0.493275 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.839266e-02 9.631549e-02 -9.176618e-02 9.732976e-03 5.096796e-02 -4.856057e-02 < Atom coordinates: 1 C 2.873627e+00 3.690619e-02 -9.696523e-02 1.520658e+00 1.952992e-02 -5.131179e-02 < Atom coordinates: 2 H -7.048107e-01 2.034009e+00 -9.344528e-02 -3.729697e-01 1.076351e+00 -4.944911e-02 < Atom coordinates: 3 H -7.590835e-01 -8.495590e-01 -1.761138e+00 -4.016897e-01 -4.495673e-01 -9.319542e-01 < Atom coordinates: 4 H -7.523562e-01 -8.422510e-01 1.582819e+00 -3.981297e-01 -4.457000e-01 8.375918e-01 < Atom coordinates: 5 H 3.680303e+00 9.989028e-01 -1.743835e+00 1.947532e+00 5.285966e-01 -9.227976e-01 < Atom coordinates: 6 H 3.679957e+00 9.327286e-01 1.585819e+00 1.947349e+00 4.935787e-01 8.391794e-01 < Atom coordinates: 7 H 3.552338e+00 -1.919502e+00 -1.373789e-01 1.879816e+00 -1.015757e+00 -7.269779e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446690e+00 6.509109e-02 -9.439804e-02 7.655554e-01 3.444472e-02 -4.995329e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446690e+00 6.509153e-02 -9.439803e-02 7.655553e-01 3.444495e-02 -4.995329e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288715e+00 -3.506801e+01 < Energy of MO: 1 occ -8.685434e-01 -2.363446e+01 < Energy of MO: 2 occ -5.577130e-01 -1.517627e+01 < Energy of MO: 3 occ -5.574512e-01 -1.516914e+01 < Energy of MO: 4 occ -5.065778e-01 -1.378479e+01 < Energy of MO: 5 occ -4.368090e-01 -1.188627e+01 < Energy of MO: 6 occ -4.358907e-01 -1.186128e+01 < Energy of MO: 7 unocc 1.366528e-01 3.718543e+00 < Energy of MO: 8 unocc 1.570582e-01 4.273804e+00 < Energy of MO: 9 unocc 1.640452e-01 4.463934e+00 < Energy of MO: 10 unocc 1.640953e-01 4.465295e+00 < Energy of MO: 11 unocc 1.839992e-01 5.006914e+00 < Energy of MO: 12 unocc 1.933011e-01 5.260033e+00 < Energy of MO: 13 unocc 1.936848e-01 5.270473e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230260e+01 -3.347734e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177290e+01 5.924756e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -1.344885e-03 1.344841e-02 -1.840038e-03 1.364017e-02 -3.418357e-03 3.418245e-02 -4.676911e-03 3.466985e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -1.211475e-02 3.751546e-02 -1.327848e-03 3.944541e-02 -3.079263e-02 9.535482e-02 -3.375053e-03 1.002603e-01 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 1.076987e-02 -2.406705e-02 -5.121904e-04 2.637187e-02 2.737427e-02 -6.117236e-02 -1.301858e-03 6.703062e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560402e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.572648e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.486787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.606767e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.605456e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.614289e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.607916e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.409292e-02 < < < actual energy change = -1.590690e-05 < expected energy change = -1.084130e-05 < actual/expected energy change = 1.467251 < < ====== Optimization Logs ====== < Energy difference: -1.590690e-05 [a.u.] < Max gradient: 2.466850e-03 [a.u.] < Rms gradient: 9.633209e-04 [a.u.] < < < < ========== START: BFGS step 13 < < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070972 < 3rd lowest eigenvalue of the augmented Hessian = 0.206116 < Calculated RFO step size = 0.009318 > Scaling factor is increased to 1.808676e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.077516 > 2nd lowest eigenvalue of the augmented Hessian = 0.166043 > 3rd lowest eigenvalue of the augmented Hessian = 0.542503 > Calculated RFO step size = 0.362978 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.027780e-02 9.740936e-02 -9.150669e-02 1.073055e-02 5.154681e-02 -4.842325e-02 < Atom coordinates: 1 C 2.874483e+00 3.502517e-02 -9.788201e-02 1.521111e+00 1.853452e-02 -5.179693e-02 < Atom coordinates: 2 H -7.059844e-01 2.035252e+00 -9.382872e-02 -3.735908e-01 1.077009e+00 -4.965202e-02 < Atom coordinates: 3 H -7.618983e-01 -8.487108e-01 -1.760050e+00 -4.031792e-01 -4.491184e-01 -9.313786e-01 < Atom coordinates: 4 H -7.538729e-01 -8.418977e-01 1.580434e+00 -3.989323e-01 -4.455131e-01 8.363299e-01 < Atom coordinates: 5 H 3.677119e+00 9.982327e-01 -1.744581e+00 1.945848e+00 5.282420e-01 -9.231927e-01 < Atom coordinates: 6 H 3.679962e+00 9.331876e-01 1.588448e+00 1.947352e+00 4.938216e-01 8.405702e-01 < Atom coordinates: 7 H 3.558282e+00 -1.920949e+00 -1.369231e-01 1.882961e+00 -1.016523e+00 -7.245657e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447693e+00 6.480306e-02 -9.463856e-02 7.660861e-01 3.429230e-02 -5.008057e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447693e+00 6.480347e-02 -9.463858e-02 7.660860e-01 3.429252e-02 -5.008058e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288464e+00 -3.506118e+01 < Energy of MO: 1 occ -8.684517e-01 -2.363196e+01 < Energy of MO: 2 occ -5.575810e-01 -1.517267e+01 < Energy of MO: 3 occ -5.572872e-01 -1.516468e+01 < Energy of MO: 4 occ -5.068072e-01 -1.379104e+01 < Energy of MO: 5 occ -4.365967e-01 -1.188050e+01 < Energy of MO: 6 occ -4.357839e-01 -1.185838e+01 < Energy of MO: 7 unocc 1.366178e-01 3.717588e+00 < Energy of MO: 8 unocc 1.570461e-01 4.273476e+00 < Energy of MO: 9 unocc 1.637883e-01 4.456943e+00 < Energy of MO: 10 unocc 1.640306e-01 4.463535e+00 < Energy of MO: 11 unocc 1.841284e-01 5.010430e+00 < Energy of MO: 12 unocc 1.932001e-01 5.257286e+00 < Energy of MO: 13 unocc 1.936279e-01 5.268926e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230261e+01 -3.347738e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.176925e+01 5.923761e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 4.637727e-03 1.303836e-02 -2.940797e-04 1.384174e-02 1.178793e-02 3.314021e-02 -7.474762e-04 3.518220e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -3.124079e-04 3.543399e-02 -1.177584e-03 3.545493e-02 -7.940619e-04 9.006424e-02 -2.993122e-03 9.011746e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 4.950135e-03 -2.239563e-02 8.835047e-04 2.295319e-02 1.258199e-02 -5.692403e-02 2.245645e-03 5.834119e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561965e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.567895e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.496712e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.576992e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.585903e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612917e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.596445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.429624e-02 < < < actual energy change = -1.578546e-05 < expected energy change = -1.081302e-05 < actual/expected energy change = 1.459857 < < ====== Optimization Logs ====== < Energy difference: -1.578546e-05 [a.u.] < Max gradient: 2.510158e-03 [a.u.] < Rms gradient: 8.512001e-04 [a.u.] < < < < ========== START: BFGS step 14 < < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062882 < 3rd lowest eigenvalue of the augmented Hessian = 0.164596 < Calculated RFO step size = 0.011127 > Scaling factor is increased to 2.407200e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.085797 > 2nd lowest eigenvalue of the augmented Hessian = 0.149027 > 3rd lowest eigenvalue of the augmented Hessian = 0.408187 > Calculated RFO step size = 0.299756 < Atom coordinates: 0 C 2.305705e-02 9.868625e-02 -9.161520e-02 1.220127e-02 5.222252e-02 -4.848067e-02 < Atom coordinates: 1 C 2.875823e+00 3.231661e-02 -9.838825e-02 1.521820e+00 1.710121e-02 -5.206482e-02 < Atom coordinates: 2 H -7.069121e-01 2.036280e+00 -9.413044e-02 -3.740818e-01 1.077553e+00 -4.981168e-02 < Atom coordinates: 3 H -7.650623e-01 -8.470835e-01 -1.758317e+00 -4.048535e-01 -4.482573e-01 -9.304611e-01 < Atom coordinates: 4 H -7.562135e-01 -8.414897e-01 1.577932e+00 -4.001709e-01 -4.452972e-01 8.350054e-01 < Atom coordinates: 5 H 3.673257e+00 9.971943e-01 -1.745306e+00 1.943804e+00 5.276925e-01 -9.235760e-01 < Atom coordinates: 6 H 3.678773e+00 9.326691e-01 1.589915e+00 1.946723e+00 4.935472e-01 8.413470e-01 < Atom coordinates: 7 H 3.565645e+00 -1.921024e+00 -1.359811e-01 1.886858e+00 -1.016562e+00 -7.195810e-02 > Atom coordinates: 0 C -2.788469e-02 1.338811e-01 -5.464957e-02 -1.475594e-02 7.084682e-02 -2.891931e-02 > Atom coordinates: 1 C 2.938088e+00 3.101248e-02 -1.350201e-01 1.554769e+00 1.641110e-02 -7.144954e-02 > Atom coordinates: 2 H -7.190285e-01 2.182885e+00 -4.040217e-02 -3.804935e-01 1.155133e+00 -2.137991e-02 > Atom coordinates: 3 H -5.922295e-01 -9.349662e-01 -1.743798e+00 -3.133944e-01 -4.947628e-01 -9.227782e-01 > Atom coordinates: 4 H -8.382062e-01 -9.452888e-01 1.645407e+00 -4.435596e-01 -5.002253e-01 8.707119e-01 > Atom coordinates: 5 H 3.773109e+00 1.078994e+00 -1.871949e+00 1.996643e+00 5.709792e-01 -9.905930e-01 > Atom coordinates: 6 H 3.603977e+00 1.018854e+00 1.614272e+00 1.907143e+00 5.391544e-01 8.542360e-01 > Atom coordinates: 7 H 3.450543e+00 -2.077823e+00 -1.697503e-01 1.825948e+00 -1.099537e+00 -8.982798e-02 < Center of Mass: 1.449200e+00 6.427919e-02 -9.486350e-02 7.668838e-01 3.401508e-02 -5.019960e-02 > Center of Mass: 1.453344e+00 7.668036e-02 -9.474136e-02 7.690763e-01 4.057750e-02 -5.013497e-02 < Center of Core: 1.449201e+00 6.427954e-02 -9.486354e-02 7.668839e-01 3.401527e-02 -5.019963e-02 > Center of Core: 1.453344e+00 7.668203e-02 -9.474138e-02 7.690766e-01 4.057838e-02 -5.013498e-02 < Energy of MO: 0 occ -1.288445e+00 -3.506066e+01 < Energy of MO: 1 occ -8.685335e-01 -2.363419e+01 < Energy of MO: 2 occ -5.575749e-01 -1.517251e+01 < Energy of MO: 3 occ -5.570860e-01 -1.515920e+01 < Energy of MO: 4 occ -5.071503e-01 -1.380037e+01 < Energy of MO: 5 occ -4.364012e-01 -1.187518e+01 < Energy of MO: 6 occ -4.356919e-01 -1.185588e+01 < Energy of MO: 7 unocc 1.365995e-01 3.717090e+00 < Energy of MO: 8 unocc 1.571082e-01 4.275166e+00 < Energy of MO: 9 unocc 1.635773e-01 4.451199e+00 < Energy of MO: 10 unocc 1.639795e-01 4.462144e+00 < Energy of MO: 11 unocc 1.843315e-01 5.015955e+00 < Energy of MO: 12 unocc 1.931387e-01 5.255613e+00 < Energy of MO: 13 unocc 1.936136e-01 5.268536e+00 > Energy of MO: 0 occ -1.251202e+00 -3.404721e+01 > Energy of MO: 1 occ -8.453438e-01 -2.300316e+01 > Energy of MO: 2 occ -5.582449e-01 -1.519074e+01 > Energy of MO: 3 occ -5.419084e-01 -1.474620e+01 > Energy of MO: 4 occ -4.827677e-01 -1.313688e+01 > Energy of MO: 5 occ -4.409547e-01 -1.199908e+01 > Energy of MO: 6 occ -4.308580e-01 -1.172434e+01 > Energy of MO: 7 unocc 1.299472e-01 3.536071e+00 > Energy of MO: 8 unocc 1.435451e-01 3.906092e+00 > Energy of MO: 9 unocc 1.580028e-01 4.299510e+00 > Energy of MO: 10 unocc 1.677013e-01 4.563422e+00 > Energy of MO: 11 unocc 1.690160e-01 4.599197e+00 > Energy of MO: 12 unocc 1.834966e-01 4.993236e+00 > Energy of MO: 13 unocc 1.907213e-01 5.189833e+00 < Electronic energy(SCF): -1.230263e+01 -3.347742e+02 > Electronic energy(SCF): -1.228916e+01 -3.344077e+02 < Core repulsion energy: 2.176880e+01 5.923639e+02 > Core repulsion energy: 2.126539e+01 5.786653e+02 < Total Dipole moment(SCF): 8.039159e-03 1.238253e-02 8.854065e-04 1.478983e-02 2.043351e-02 3.147327e-02 2.250479e-03 3.759201e-02 > Total Dipole moment(SCF): 9.754786e-02 8.021581e-02 8.996464e-03 1.266140e-01 2.479420e-01 2.038883e-01 2.286673e-02 3.218207e-01 < Electronic Dipole moment(SCF): 1.183700e-02 3.173820e-02 -1.303426e-03 3.389878e-02 3.008665e-02 8.067049e-02 -3.312979e-03 8.616211e-02 > Electronic Dipole moment(SCF): 1.253882e-01 1.715341e-01 7.516440e-03 2.126091e-01 3.187050e-01 4.359963e-01 1.910489e-02 5.403986e-01 < Core Dipole moment: -3.797837e-03 -1.935567e-02 2.188832e-03 1.984582e-02 -9.653140e-03 -4.919722e-02 5.563458e-03 5.044305e-02 > Core Dipole moment: -2.784032e-02 -9.131831e-02 1.480024e-03 9.547936e-02 -7.076304e-02 -2.321081e-01 3.761847e-03 2.426844e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564262e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.561152e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.506856e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.543959e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.557140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606125e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.583428e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.456636e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.727311e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.683447e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.632152e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.358268e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.935159e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 9.337356e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.627637e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.217003e-02 < actual energy change = -1.521316e-05 < expected energy change = -1.049904e-05 < actual/expected energy change = 1.449004 > actual energy change = -2.416078e-02 > expected energy change = -2.486554e-02 > actual/expected energy change = 0.971657 < Energy difference: -1.521316e-05 [a.u.] < Max gradient: 2.162986e-03 [a.u.] < Rms gradient: 8.142333e-04 [a.u.] < < < < ========== START: BFGS step 15 > Energy difference: -2.416078e-02 [a.u.] > Max gradient: 8.815318e-02 [a.u.] > Rms gradient: 2.589521e-02 [a.u.] < Lowest eigenvalue of the augmented Hessian = -0.000018 < 2nd lowest eigenvalue of the augmented Hessian = 0.054876 < 3rd lowest eigenvalue of the augmented Hessian = 0.142142 < Calculated RFO step size = 0.011244 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.541890e-02 1.000249e-01 -9.191638e-02 1.345110e-02 5.293088e-02 -4.864005e-02 < Atom coordinates: 1 C 2.877309e+00 2.935034e-02 -9.821241e-02 1.522606e+00 1.553153e-02 -5.197177e-02 < Atom coordinates: 2 H -7.070192e-01 2.036972e+00 -9.415494e-02 -3.741385e-01 1.077919e+00 -4.982465e-02 < Atom coordinates: 3 H -7.676029e-01 -8.451159e-01 -1.756160e+00 -4.061979e-01 -4.472161e-01 -9.293201e-01 < Atom coordinates: 4 H -7.588543e-01 -8.411854e-01 1.575698e+00 -4.015684e-01 -4.451361e-01 8.338237e-01 < Atom coordinates: 5 H 3.669689e+00 9.961539e-01 -1.746053e+00 1.941916e+00 5.271419e-01 -9.239716e-01 < Atom coordinates: 6 H 3.676318e+00 9.313469e-01 1.589683e+00 1.945424e+00 4.928476e-01 8.412241e-01 < Atom coordinates: 7 H 3.573109e+00 -1.919997e+00 -1.347746e-01 1.890808e+00 -1.016019e+00 -7.131964e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450608e+00 6.368360e-02 -9.490937e-02 7.676287e-01 3.369991e-02 -5.022387e-02 < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450608e+00 6.368389e-02 -9.490942e-02 7.676289e-01 3.370006e-02 -5.022390e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288603e+00 -3.506495e+01 < Energy of MO: 1 occ -8.688027e-01 -2.364151e+01 < Energy of MO: 2 occ -5.575580e-01 -1.517205e+01 < Energy of MO: 3 occ -5.570214e-01 -1.515745e+01 < Energy of MO: 4 occ -5.074289e-01 -1.380795e+01 < Energy of MO: 5 occ -4.362733e-01 -1.187170e+01 < Energy of MO: 6 occ -4.357316e-01 -1.185696e+01 < Energy of MO: 7 unocc 1.365898e-01 3.716827e+00 < Energy of MO: 8 unocc 1.572252e-01 4.278349e+00 < Energy of MO: 9 unocc 1.635549e-01 4.450592e+00 < Energy of MO: 10 unocc 1.639305e-01 4.460812e+00 < Energy of MO: 11 unocc 1.845104e-01 5.020823e+00 < Energy of MO: 12 unocc 1.931980e-01 5.257228e+00 < Energy of MO: 13 unocc 1.935881e-01 5.267841e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177103e+01 5.924245e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.861243e-03 1.137228e-02 1.042985e-03 1.445469e-02 2.252304e-02 2.890545e-02 2.651004e-03 3.674017e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.082769e-02 2.727180e-02 -1.411998e-03 3.434440e-02 5.293871e-02 6.931803e-02 -3.588943e-03 8.729477e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.196644e-02 -1.589953e-02 2.454983e-03 2.005038e-02 -3.041567e-02 -4.041257e-02 6.239947e-03 5.096299e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566361e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554987e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.519701e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.515674e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527175e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.594102e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571350e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.485475e-02 < < < actual energy change = -1.272556e-05 < expected energy change = -9.130683e-06 < actual/expected energy change = 1.393714 < < ====== Optimization Logs ====== < Energy difference: -1.272556e-05 [a.u.] < Max gradient: 1.710260e-03 [a.u.] < Rms gradient: 7.745775e-04 [a.u.] < < < < ========== START: BFGS step 16 < < Lowest eigenvalue of the augmented Hessian = -0.000011 < 2nd lowest eigenvalue of the augmented Hessian = 0.052172 < 3rd lowest eigenvalue of the augmented Hessian = 0.132414 < Calculated RFO step size = 0.007703 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.597718e-02 1.009636e-01 -9.214918e-02 1.374653e-02 5.342764e-02 -4.876324e-02 < Atom coordinates: 1 C 2.878008e+00 2.733618e-02 -9.756361e-02 1.522976e+00 1.446568e-02 -5.162844e-02 < Atom coordinates: 2 H -7.060612e-01 2.037328e+00 -9.385670e-02 -3.736315e-01 1.078107e+00 -4.966682e-02 < Atom coordinates: 3 H -7.684339e-01 -8.437708e-01 -1.754442e+00 -4.066377e-01 -4.465043e-01 -9.284105e-01 < Atom coordinates: 4 H -7.605936e-01 -8.411240e-01 1.574394e+00 -4.024888e-01 -4.451037e-01 8.331335e-01 < Atom coordinates: 5 H 3.667722e+00 9.955747e-01 -1.746534e+00 1.940875e+00 5.268354e-01 -9.242262e-01 < Atom coordinates: 6 H 3.673682e+00 9.301093e-01 1.588172e+00 1.944029e+00 4.921926e-01 8.404245e-01 < Atom coordinates: 7 H 3.578067e+00 -1.918867e+00 -1.339114e-01 1.893431e+00 -1.015421e+00 -7.086284e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.451068e+00 6.329009e-02 -9.475715e-02 7.678724e-01 3.349167e-02 -5.014332e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.451069e+00 6.329034e-02 -9.475718e-02 7.678725e-01 3.349181e-02 -5.014334e-02 < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288808e+00 -3.507054e+01 < Energy of MO: 1 occ -8.691054e-01 -2.364975e+01 < Energy of MO: 2 occ -5.575238e-01 -1.517111e+01 < Energy of MO: 3 occ -5.571049e-01 -1.515972e+01 < Energy of MO: 4 occ -5.075011e-01 -1.380992e+01 < Energy of MO: 5 occ -4.362409e-01 -1.187081e+01 < Energy of MO: 6 occ -4.359060e-01 -1.186170e+01 < Energy of MO: 7 unocc 1.365900e-01 3.716832e+00 < Energy of MO: 8 unocc 1.573313e-01 4.281237e+00 < Energy of MO: 9 unocc 1.637004e-01 4.454549e+00 < Energy of MO: 10 unocc 1.639150e-01 4.460391e+00 < Energy of MO: 11 unocc 1.845758e-01 5.022603e+00 < Energy of MO: 12 unocc 1.933400e-01 5.261090e+00 < Energy of MO: 13 unocc 1.935517e-01 5.266851e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177412e+01 5.925088e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 8.051598e-03 1.020517e-02 2.702631e-04 1.300180e-02 2.046512e-02 2.593895e-02 6.869403e-04 3.304728e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 2.268947e-02 2.382122e-02 -1.301405e-03 3.292349e-02 5.767090e-02 6.054751e-02 -3.307843e-03 8.368318e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.463788e-02 -1.361605e-02 1.571668e-03 2.005329e-02 -3.720578e-02 -3.460855e-02 3.994783e-03 5.097038e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566814e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552716e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.533192e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503210e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.510045e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.581014e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563133e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.504705e-02 < < < actual energy change = -7.530672e-06 < expected energy change = -5.539577e-06 < actual/expected energy change = 1.359431 < < ====== Optimization Logs ====== < Energy difference: -7.530672e-06 [a.u.] < Max gradient: 1.492191e-03 [a.u.] < Rms gradient: 6.115859e-04 [a.u.] < < < < ========== START: BFGS step 17 < < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.053109 < 3rd lowest eigenvalue of the augmented Hessian = 0.127049 < Calculated RFO step size = 0.004389 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.512128e-02 1.013624e-01 -9.222003e-02 1.329361e-02 5.363867e-02 -4.880074e-02 < Atom coordinates: 1 C 2.877698e+00 2.643310e-02 -9.699638e-02 1.522812e+00 1.398779e-02 -5.132827e-02 < Atom coordinates: 2 H -7.045646e-01 2.037676e+00 -9.345883e-02 -3.728395e-01 1.078292e+00 -4.945628e-02 < Atom coordinates: 3 H -7.680642e-01 -8.432954e-01 -1.753561e+00 -4.064421e-01 -4.462527e-01 -9.279444e-01 < Atom coordinates: 4 H -7.612070e-01 -8.412351e-01 1.573912e+00 -4.028134e-01 -4.451624e-01 8.328781e-01 < Atom coordinates: 5 H 3.667046e+00 9.954087e-01 -1.746600e+00 1.940517e+00 5.267476e-01 -9.242608e-01 < Atom coordinates: 6 H 3.671828e+00 9.295828e-01 1.586638e+00 1.943048e+00 4.919140e-01 8.396124e-01 < Atom coordinates: 7 H 3.580510e+00 -1.918383e+00 -1.336038e-01 1.894724e+00 -1.015165e+00 -7.070007e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.450642e+00 6.310556e-02 -9.457552e-02 7.676466e-01 3.339403e-02 -5.004721e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.450642e+00 6.310579e-02 -9.457553e-02 7.676467e-01 3.339415e-02 -5.004721e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288949e+00 -3.507435e+01 < Energy of MO: 1 occ -8.692860e-01 -2.365466e+01 < Energy of MO: 2 occ -5.574998e-01 -1.517046e+01 < Energy of MO: 3 occ -5.572225e-01 -1.516292e+01 < Energy of MO: 4 occ -5.074411e-01 -1.380829e+01 < Energy of MO: 5 occ -4.362582e-01 -1.187128e+01 < Energy of MO: 6 occ -4.360813e-01 -1.186647e+01 < Energy of MO: 7 unocc 1.365980e-01 3.717050e+00 < Energy of MO: 8 unocc 1.573843e-01 4.282679e+00 < Energy of MO: 9 unocc 1.638556e-01 4.458775e+00 < Energy of MO: 10 unocc 1.639296e-01 4.460788e+00 < Energy of MO: 11 unocc 1.845579e-01 5.022117e+00 < Energy of MO: 12 unocc 1.934579e-01 5.264300e+00 < Energy of MO: 13 unocc 1.935260e-01 5.266153e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177630e+01 5.925681e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 7.031893e-03 9.083593e-03 -5.300914e-04 1.149957e-02 1.787329e-02 2.308820e-02 -1.347358e-03 2.922900e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): 1.919406e-02 2.162884e-02 -1.047762e-03 2.893642e-02 4.878645e-02 5.497505e-02 -2.663145e-03 7.354907e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: -1.216217e-02 -1.254525e-02 5.176704e-04 1.748055e-02 -3.091315e-02 -3.188685e-02 1.315787e-03 4.443113e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565679e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553929e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.544440e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503848e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.507084e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.570201e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.557584e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.512923e-02 < < < actual energy change = -3.787475e-06 < expected energy change = -2.735251e-06 < actual/expected energy change = 1.384690 < < ====== Optimization Logs ====== < Energy difference: -3.787475e-06 [a.u.] < Max gradient: 1.182928e-03 [a.u.] < Rms gradient: 3.801578e-04 [a.u.] < < < < ========== START: BFGS step 18 > ========== START: BFGS step 5 < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.053532 < 3rd lowest eigenvalue of the augmented Hessian = 0.120284 < Calculated RFO step size = 0.003518 > Lowest eigenvalue of the augmented Hessian = -0.006680 > 2nd lowest eigenvalue of the augmented Hessian = 0.310839 > 3rd lowest eigenvalue of the augmented Hessian = 0.951017 > Calculated RFO step size = 0.112059 < Atom coordinates: 0 C 2.379870e-02 1.014000e-01 -9.220333e-02 1.259373e-02 5.365859e-02 -4.879190e-02 < Atom coordinates: 1 C 2.876777e+00 2.597255e-02 -9.669763e-02 1.522325e+00 1.374408e-02 -5.117018e-02 < Atom coordinates: 2 H -7.028473e-01 2.038274e+00 -9.310674e-02 -3.719308e-01 1.078608e+00 -4.926997e-02 < Atom coordinates: 3 H -7.674367e-01 -8.432737e-01 -1.753277e+00 -4.061100e-01 -4.462412e-01 -9.277943e-01 < Atom coordinates: 4 H -7.612976e-01 -8.414137e-01 1.573817e+00 -4.028613e-01 -4.452570e-01 8.328282e-01 < Atom coordinates: 5 H 3.666664e+00 9.953591e-01 -1.746321e+00 1.940315e+00 5.267214e-01 -9.241135e-01 < Atom coordinates: 6 H 3.670604e+00 9.296359e-01 1.585520e+00 1.942400e+00 4.919421e-01 8.390211e-01 < Atom coordinates: 7 H 3.582105e+00 -1.918405e+00 -1.336215e-01 1.895568e+00 -1.015176e+00 -7.070946e-02 > Atom coordinates: 0 C 3.481755e-02 1.258289e-01 -5.487597e-02 1.842465e-02 6.658577e-02 -2.903911e-02 > Atom coordinates: 1 C 2.871343e+00 4.016910e-02 -1.291194e-01 1.519449e+00 2.125657e-02 -6.832705e-02 > Atom coordinates: 2 H -7.066878e-01 2.154064e+00 -4.547108e-02 -3.739630e-01 1.139881e+00 -2.406226e-02 > Atom coordinates: 3 H -6.101688e-01 -9.243088e-01 -1.740691e+00 -3.228874e-01 -4.891232e-01 -9.211341e-01 > Atom coordinates: 4 H -8.390867e-01 -9.292645e-01 1.630198e+00 -4.440255e-01 -4.917456e-01 8.626637e-01 > Atom coordinates: 5 H 3.760130e+00 1.065433e+00 -1.850332e+00 1.989775e+00 5.638026e-01 -9.791536e-01 > Atom coordinates: 6 H 3.616084e+00 1.007232e+00 1.603103e+00 1.913549e+00 5.330042e-01 8.483253e-01 > Atom coordinates: 7 H 3.461937e+00 -2.051604e+00 -1.687014e-01 1.831978e+00 -1.085662e+00 -8.927291e-02 < Center of Mass: 1.449821e+00 6.295082e-02 -9.446009e-02 7.672122e-01 3.331214e-02 -4.998613e-02 > Center of Mass: 1.451864e+00 7.708448e-02 -9.266505e-02 7.682935e-01 4.079135e-02 -4.903623e-02 < Center of Core: 1.449821e+00 6.295103e-02 -9.446009e-02 7.672122e-01 3.331225e-02 -4.998612e-02 > Center of Core: 1.451865e+00 7.708619e-02 -9.266486e-02 7.682937e-01 4.079226e-02 -4.903613e-02 < Energy of MO: 0 occ -1.289023e+00 -3.507639e+01 < Energy of MO: 1 occ -8.693445e-01 -2.365626e+01 < Energy of MO: 2 occ -5.574976e-01 -1.517040e+01 < Energy of MO: 3 occ -5.573083e-01 -1.516525e+01 < Energy of MO: 4 occ -5.073630e-01 -1.380616e+01 < Energy of MO: 5 occ -4.362798e-01 -1.187187e+01 < Energy of MO: 6 occ -4.361895e-01 -1.186942e+01 < Energy of MO: 7 unocc 1.366099e-01 3.717374e+00 < Energy of MO: 8 unocc 1.573974e-01 4.283035e+00 < Energy of MO: 9 unocc 1.639165e-01 4.460432e+00 < Energy of MO: 10 unocc 1.639839e-01 4.462265e+00 < Energy of MO: 11 unocc 1.845198e-01 5.021080e+00 < Energy of MO: 12 unocc 1.934956e-01 5.265326e+00 < Energy of MO: 13 unocc 1.935410e-01 5.266560e+00 > Energy of MO: 0 occ -1.269443e+00 -3.454358e+01 > Energy of MO: 1 occ -8.420445e-01 -2.291338e+01 > Energy of MO: 2 occ -5.612959e-01 -1.527376e+01 > Energy of MO: 3 occ -5.463158e-01 -1.486613e+01 > Energy of MO: 4 occ -5.016330e-01 -1.365024e+01 > Energy of MO: 5 occ -4.325119e-01 -1.176934e+01 > Energy of MO: 6 occ -4.244710e-01 -1.155054e+01 > Energy of MO: 7 unocc 1.328522e-01 3.615121e+00 > Energy of MO: 8 unocc 1.467802e-01 3.994123e+00 > Energy of MO: 9 unocc 1.536772e-01 4.181804e+00 > Energy of MO: 10 unocc 1.626334e-01 4.425516e+00 > Energy of MO: 11 unocc 1.796527e-01 4.888639e+00 > Energy of MO: 12 unocc 1.847143e-01 5.026373e+00 > Energy of MO: 13 unocc 1.911024e-01 5.200203e+00 < Electronic energy(SCF): -1.230265e+01 -3.347750e+02 > Electronic energy(SCF): -1.229311e+01 -3.345151e+02 < Core repulsion energy: 2.177745e+01 5.925994e+02 > Core repulsion energy: 2.148046e+01 5.845178e+02 < Total Dipole moment(SCF): 5.946456e-03 7.901677e-03 -9.138588e-04 9.931363e-03 1.511439e-02 2.008406e-02 -2.322798e-03 2.524301e-02 > Total Dipole moment(SCF): 8.440323e-02 6.645138e-02 1.171122e-02 1.080594e-01 2.145317e-01 1.689026e-01 2.976695e-02 2.746598e-01 < Electronic Dipole moment(SCF): 1.334472e-02 1.954893e-02 -7.617151e-04 2.368170e-02 3.391891e-02 4.968844e-02 -1.936087e-03 6.019288e-02 > Electronic Dipole moment(SCF): 1.036589e-01 1.601148e-01 2.227976e-02 1.920373e-01 2.634748e-01 4.069713e-01 5.662950e-02 4.881101e-01 < Core Dipole moment: -7.398269e-03 -1.164726e-02 -1.521436e-04 1.379913e-02 -1.880453e-02 -2.960438e-02 -3.867106e-04 3.507391e-02 > Core Dipole moment: -1.925571e-02 -9.366341e-02 -1.056854e-02 9.620453e-02 -4.894313e-02 -2.380687e-01 -2.686255e-02 2.445276e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563769e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.556616e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553463e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.509799e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.511354e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.560731e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.551966e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516534e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.652709e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.618541e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.258667e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.169562e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848937e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 9.147972e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.432497e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.854866e-02 < actual energy change = -2.404721e-06 < expected energy change = -1.674613e-06 < actual/expected energy change = 1.435986 > actual energy change = -3.949103e-03 > expected energy change = -3.340014e-03 > actual/expected energy change = 1.182361 < Energy difference: -2.404721e-06 [a.u.] < Max gradient: 6.399565e-04 [a.u.] < Rms gradient: 2.601308e-04 [a.u.] > Energy difference: -3.949103e-03 [a.u.] > Max gradient: 2.933346e-02 [a.u.] > Rms gradient: 1.489837e-02 [a.u.] < ========== START: BFGS step 19 > ========== START: BFGS step 6 < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052582 < 3rd lowest eigenvalue of the augmented Hessian = 0.108102 < Calculated RFO step size = 0.003780 > Lowest eigenvalue of the augmented Hessian = -0.007736 > 2nd lowest eigenvalue of the augmented Hessian = 0.334614 > 3rd lowest eigenvalue of the augmented Hessian = 0.794839 > Calculated RFO step size = 0.127660 < Atom coordinates: 0 C 2.244581e-02 1.011644e-01 -9.215292e-02 1.187781e-02 5.353389e-02 -4.876522e-02 < Atom coordinates: 1 C 2.875524e+00 2.551670e-02 -9.664016e-02 1.521662e+00 1.350286e-02 -5.113977e-02 < Atom coordinates: 2 H -7.008577e-01 2.039223e+00 -9.283473e-02 -3.708779e-01 1.079110e+00 -4.912602e-02 < Atom coordinates: 3 H -7.669990e-01 -8.434265e-01 -1.753457e+00 -4.058784e-01 -4.463221e-01 -9.278896e-01 < Atom coordinates: 4 H -7.612775e-01 -8.416349e-01 1.573976e+00 -4.028507e-01 -4.453740e-01 8.329122e-01 < Atom coordinates: 5 H 3.666051e+00 9.952726e-01 -1.745741e+00 1.939991e+00 5.266756e-01 -9.238065e-01 < Atom coordinates: 6 H 3.669672e+00 9.300792e-01 1.584757e+00 1.941907e+00 4.921767e-01 8.386171e-01 < Atom coordinates: 7 H 3.583810e+00 -1.918645e+00 -1.337968e-01 1.896470e+00 -1.015303e+00 -7.080220e-02 > Atom coordinates: 0 C 4.308181e-02 1.259525e-01 -5.045589e-02 2.279791e-02 6.665117e-02 -2.670010e-02 > Atom coordinates: 1 C 2.869104e+00 4.014989e-02 -1.275835e-01 1.518265e+00 2.124640e-02 -6.751427e-02 > Atom coordinates: 2 H -6.848201e-01 2.102693e+00 -4.731965e-02 -3.623912e-01 1.112697e+00 -2.504048e-02 > Atom coordinates: 3 H -6.240162e-01 -9.111717e-01 -1.726919e+00 -3.302151e-01 -4.821713e-01 -9.138464e-01 > Atom coordinates: 4 H -8.197735e-01 -8.984721e-01 1.590588e+00 -4.338054e-01 -4.754509e-01 8.417030e-01 > Atom coordinates: 5 H 3.727904e+00 1.034209e+00 -1.797669e+00 1.972722e+00 5.472797e-01 -9.512853e-01 > Atom coordinates: 6 H 3.617544e+00 9.869652e-01 1.571959e+00 1.914322e+00 5.222795e-01 8.318447e-01 > Atom coordinates: 7 H 3.459344e+00 -1.992776e+00 -1.684903e-01 1.830606e+00 -1.054532e+00 -8.916125e-02 < Center of Mass: 1.448867e+00 6.269778e-02 -9.442061e-02 7.667075e-01 3.317824e-02 -4.996524e-02 > Center of Mass: 1.454069e+00 7.712267e-02 -9.048565e-02 7.694603e-01 4.081156e-02 -4.788295e-02 < Center of Core: 1.448867e+00 6.269797e-02 -9.442061e-02 7.667075e-01 3.317833e-02 -4.996523e-02 > Center of Core: 1.454070e+00 7.712439e-02 -9.048523e-02 7.694606e-01 4.081247e-02 -4.788272e-02 < Energy of MO: 0 occ -1.289055e+00 -3.507726e+01 < Energy of MO: 1 occ -8.693112e-01 -2.365535e+01 < Energy of MO: 2 occ -5.575111e-01 -1.517077e+01 < Energy of MO: 3 occ -5.573575e-01 -1.516659e+01 < Energy of MO: 4 occ -5.073095e-01 -1.380471e+01 < Energy of MO: 5 occ -4.362862e-01 -1.187205e+01 < Energy of MO: 6 occ -4.362286e-01 -1.187048e+01 < Energy of MO: 7 unocc 1.366243e-01 3.717766e+00 < Energy of MO: 8 unocc 1.573855e-01 4.282712e+00 < Energy of MO: 9 unocc 1.639192e-01 4.460504e+00 < Energy of MO: 10 unocc 1.640254e-01 4.463393e+00 < Energy of MO: 11 unocc 1.844875e-01 5.020199e+00 < Energy of MO: 12 unocc 1.934899e-01 5.265170e+00 < Energy of MO: 13 unocc 1.935628e-01 5.267153e+00 > Energy of MO: 0 occ -1.285066e+00 -3.496870e+01 > Energy of MO: 1 occ -8.531889e-01 -2.321664e+01 > Energy of MO: 2 occ -5.650032e-01 -1.537464e+01 > Energy of MO: 3 occ -5.516035e-01 -1.501002e+01 > Energy of MO: 4 occ -5.056655e-01 -1.375997e+01 > Energy of MO: 5 occ -4.355699e-01 -1.185256e+01 > Energy of MO: 6 occ -4.277795e-01 -1.164057e+01 > Energy of MO: 7 unocc 1.360204e-01 3.701334e+00 > Energy of MO: 8 unocc 1.520190e-01 4.136680e+00 > Energy of MO: 9 unocc 1.584779e-01 4.312439e+00 > Energy of MO: 10 unocc 1.645373e-01 4.477323e+00 > Energy of MO: 11 unocc 1.821324e-01 4.956114e+00 > Energy of MO: 12 unocc 1.891085e-01 5.145946e+00 > Energy of MO: 13 unocc 1.937225e-01 5.271499e+00 < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 > Electronic energy(SCF): -1.229900e+01 -3.346755e+02 < Core repulsion energy: 2.177788e+01 5.926111e+02 > Core repulsion energy: 2.170183e+01 5.905417e+02 < Total Dipole moment(SCF): 4.256047e-03 6.464258e-03 -8.293260e-04 7.783852e-03 1.081779e-02 1.643051e-02 -2.107937e-03 1.978458e-02 > Total Dipole moment(SCF): 4.275841e-02 5.271983e-02 1.016219e-02 6.863623e-02 1.086811e-01 1.340005e-01 2.582973e-02 1.744559e-01 < Electronic Dipole moment(SCF): 6.120080e-03 1.664318e-02 -4.481098e-04 1.773842e-02 1.555569e-02 4.230276e-02 -1.138982e-03 4.508659e-02 > Electronic Dipole moment(SCF): 7.480903e-02 1.466049e-01 3.337756e-02 1.679388e-01 1.901456e-01 3.726324e-01 8.483730e-02 4.268579e-01 < Core Dipole moment: -1.864033e-03 -1.017893e-02 -3.812163e-04 1.035521e-02 -4.737900e-03 -2.587225e-02 -9.689553e-04 2.632033e-02 > Core Dipole moment: -3.205061e-02 -9.388502e-02 -2.321536e-02 1.018852e-01 -8.146455e-02 -2.386320e-01 -5.900758e-02 2.589664e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561556e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559767e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560528e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.517773e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.519273e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.551077e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.544927e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519649e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.643425e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.605735e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.168615e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.116274e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.851339e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 9.107546e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.422249e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.825573e-02 < actual energy change = -1.972818e-06 < expected energy change = -1.382747e-06 < actual/expected energy change = 1.426738 > actual energy change = -5.893247e-03 > expected energy change = -3.868041e-03 > actual/expected energy change = 1.523574 < Energy difference: -1.972818e-06 [a.u.] < Max gradient: 5.021458e-04 [a.u.] < Rms gradient: 2.523271e-04 [a.u.] > Energy difference: -5.893247e-03 [a.u.] > Max gradient: 2.899588e-02 [a.u.] > Rms gradient: 1.420033e-02 [a.u.] < ========== START: BFGS step 20 > ========== START: BFGS step 7 < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.049845 < 3rd lowest eigenvalue of the augmented Hessian = 0.095474 < Calculated RFO step size = 0.003705 > Lowest eigenvalue of the augmented Hessian = -0.053394 > 2nd lowest eigenvalue of the augmented Hessian = 0.063560 > 3rd lowest eigenvalue of the augmented Hessian = 0.632428 > Calculated RFO step size = 0.863497 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.154565e-02 1.007266e-01 -9.209590e-02 1.140146e-02 5.330223e-02 -4.873505e-02 < Atom coordinates: 1 C 2.874413e+00 2.495956e-02 -9.676399e-02 1.521074e+00 1.320803e-02 -5.120530e-02 < Atom coordinates: 2 H -6.988964e-01 2.040303e+00 -9.269954e-02 -3.698400e-01 1.079682e+00 -4.905448e-02 < Atom coordinates: 3 H -7.670260e-01 -8.435965e-01 -1.754058e+00 -4.058927e-01 -4.464120e-01 -9.282076e-01 < Atom coordinates: 4 H -7.613665e-01 -8.418572e-01 1.574383e+00 -4.028978e-01 -4.454916e-01 8.331274e-01 < Atom coordinates: 5 H 3.665144e+00 9.951319e-01 -1.745033e+00 1.939511e+00 5.266011e-01 -9.234319e-01 < Atom coordinates: 6 H 3.668988e+00 9.307165e-01 1.584391e+00 1.941545e+00 4.925140e-01 8.384238e-01 < Atom coordinates: 7 H 3.585565e+00 -1.918835e+00 -1.340134e-01 1.897399e+00 -1.015404e+00 -7.091682e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448131e+00 6.233373e-02 -9.444506e-02 7.663181e-01 3.298559e-02 -4.997817e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448131e+00 6.233388e-02 -9.444505e-02 7.663181e-01 3.298567e-02 -4.997817e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289050e+00 -3.507713e+01 < Energy of MO: 1 occ -8.692141e-01 -2.365271e+01 < Energy of MO: 2 occ -5.575229e-01 -1.517109e+01 < Energy of MO: 3 occ -5.573770e-01 -1.516712e+01 < Energy of MO: 4 occ -5.072965e-01 -1.380435e+01 < Energy of MO: 5 occ -4.362630e-01 -1.187142e+01 < Energy of MO: 6 occ -4.362130e-01 -1.187005e+01 < Energy of MO: 7 unocc 1.366380e-01 3.718140e+00 < Energy of MO: 8 unocc 1.573580e-01 4.281963e+00 < Energy of MO: 9 unocc 1.638992e-01 4.459960e+00 < Energy of MO: 10 unocc 1.640181e-01 4.463196e+00 < Energy of MO: 11 unocc 1.844722e-01 5.019783e+00 < Energy of MO: 12 unocc 1.934808e-01 5.264922e+00 < Energy of MO: 13 unocc 1.935548e-01 5.266935e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177769e+01 5.926059e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): 1.835136e-03 4.939707e-03 -3.645325e-04 5.282170e-03 4.664452e-03 1.255549e-02 -9.265494e-04 1.342594e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -5.708373e-04 1.300609e-02 -1.251564e-04 1.301921e-02 -1.450924e-03 3.305819e-02 -3.181159e-04 3.309154e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 2.405974e-03 -8.066381e-03 -2.393761e-04 8.420957e-03 6.115376e-03 -2.050270e-02 -6.084335e-04 2.140394e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559856e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562243e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563819e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.525045e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.527840e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.542627e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.537941e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.523719e-02 < < < actual energy change = -1.505934e-06 < expected energy change = -1.069897e-06 < actual/expected energy change = 1.407551 < < ====== Optimization Logs ====== < Energy difference: -1.505934e-06 [a.u.] < Max gradient: 5.193113e-04 [a.u.] < Rms gradient: 2.500944e-04 [a.u.] < < < < ========== START: BFGS step 21 < < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.045903 < 3rd lowest eigenvalue of the augmented Hessian = 0.090581 < Calculated RFO step size = 0.003058 > Scaling factor is increased to 3.166157e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.061277 > 2nd lowest eigenvalue of the augmented Hessian = 0.054182 > 3rd lowest eigenvalue of the augmented Hessian = 0.203297 > Calculated RFO step size = 0.281367 < Atom coordinates: 0 C 2.128623e-02 1.002392e-01 -9.204283e-02 1.126419e-02 5.304428e-02 -4.870697e-02 < Atom coordinates: 1 C 2.873840e+00 2.437232e-02 -9.691780e-02 1.520771e+00 1.289728e-02 -5.128669e-02 < Atom coordinates: 2 H -6.972741e-01 2.041137e+00 -9.267774e-02 -3.689816e-01 1.080123e+00 -4.904295e-02 < Atom coordinates: 3 H -7.674564e-01 -8.436875e-01 -1.754857e+00 -4.061204e-01 -4.464602e-01 -9.286301e-01 < Atom coordinates: 4 H -7.616310e-01 -8.420343e-01 1.574932e+00 -4.030377e-01 -4.455854e-01 8.334183e-01 < Atom coordinates: 5 H 3.664185e+00 9.950138e-01 -1.744479e+00 1.939003e+00 5.265386e-01 -9.231386e-01 < Atom coordinates: 6 H 3.668479e+00 9.313220e-01 1.584330e+00 1.941275e+00 4.928344e-01 8.383912e-01 < Atom coordinates: 7 H 3.586939e+00 -1.918813e+00 -1.341785e-01 1.898126e+00 -1.015392e+00 -7.100419e-02 > Atom coordinates: 0 C 3.928903e-02 1.284142e-01 -6.420372e-02 2.079086e-02 6.795387e-02 -3.397515e-02 > Atom coordinates: 1 C 2.885615e+00 3.610734e-02 -1.420876e-01 1.527002e+00 1.910718e-02 -7.518954e-02 > Atom coordinates: 2 H -6.411401e-01 1.992297e+00 -4.817610e-02 -3.392767e-01 1.054278e+00 -2.549369e-02 > Atom coordinates: 3 H -6.488492e-01 -8.788976e-01 -1.667960e+00 -3.433562e-01 -4.650926e-01 -8.826466e-01 > Atom coordinates: 4 H -7.746701e-01 -8.336863e-01 1.498764e+00 -4.099377e-01 -4.411678e-01 7.931118e-01 > Atom coordinates: 5 H 3.659454e+00 9.662973e-01 -1.681067e+00 1.936500e+00 5.113425e-01 -8.895823e-01 > Atom coordinates: 6 H 3.616676e+00 9.421352e-01 1.514494e+00 1.913862e+00 4.985565e-01 8.014355e-01 > Atom coordinates: 7 H 3.451993e+00 -1.865118e+00 -1.656535e-01 1.826716e+00 -9.869778e-01 -8.766005e-02 < Center of Mass: 1.447827e+00 6.194048e-02 -9.448192e-02 7.661569e-01 3.277749e-02 -4.999768e-02 > Center of Mass: 1.458723e+00 7.654423e-02 -1.008235e-01 7.719229e-01 4.050546e-02 -5.335351e-02 < Center of Core: 1.447827e+00 6.194058e-02 -9.448192e-02 7.661569e-01 3.277754e-02 -4.999768e-02 > Center of Core: 1.458724e+00 7.654589e-02 -1.008242e-01 7.719235e-01 4.050634e-02 -5.335386e-02 < Energy of MO: 0 occ -1.289026e+00 -3.507646e+01 < Energy of MO: 1 occ -8.691048e-01 -2.364974e+01 < Energy of MO: 2 occ -5.575278e-01 -1.517122e+01 < Energy of MO: 3 occ -5.573802e-01 -1.516721e+01 < Energy of MO: 4 occ -5.073049e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362324e-01 -1.187058e+01 < Energy of MO: 6 occ -4.361719e-01 -1.186894e+01 < Energy of MO: 7 unocc 1.366484e-01 3.718423e+00 < Energy of MO: 8 unocc 1.573277e-01 4.281138e+00 < Energy of MO: 9 unocc 1.638718e-01 4.459214e+00 < Energy of MO: 10 unocc 1.639890e-01 4.462404e+00 < Energy of MO: 11 unocc 1.844678e-01 5.019665e+00 < Energy of MO: 12 unocc 1.934671e-01 5.264550e+00 < Energy of MO: 13 unocc 1.935376e-01 5.266469e+00 > Energy of MO: 0 occ -1.318040e+00 -3.586599e+01 > Energy of MO: 1 occ -8.822196e-01 -2.400661e+01 > Energy of MO: 2 occ -5.733243e-01 -1.560107e+01 > Energy of MO: 3 occ -5.610793e-01 -1.526787e+01 > Energy of MO: 4 occ -5.083319e-01 -1.383252e+01 > Energy of MO: 5 occ -4.466384e-01 -1.215375e+01 > Energy of MO: 6 occ -4.374702e-01 -1.190427e+01 > Energy of MO: 7 unocc 1.392701e-01 3.789762e+00 > Energy of MO: 8 unocc 1.622548e-01 4.415212e+00 > Energy of MO: 9 unocc 1.677491e-01 4.564721e+00 > Energy of MO: 10 unocc 1.736833e-01 4.726201e+00 > Energy of MO: 11 unocc 1.859709e-01 5.060566e+00 > Energy of MO: 12 unocc 1.965105e-01 5.347366e+00 > Energy of MO: 13 unocc 2.019181e-01 5.494514e+00 < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 > Electronic energy(SCF): -1.229457e+01 -3.345549e+02 < Core repulsion energy: 2.177720e+01 5.925926e+02 > Core repulsion energy: 2.217865e+01 6.035167e+02 < Total Dipole moment(SCF): -7.489446e-04 3.613202e-03 1.677254e-04 3.693816e-03 -1.903628e-03 9.183845e-03 4.263155e-04 9.388746e-03 > Total Dipole moment(SCF): -6.427183e-03 4.294831e-02 2.494457e-02 5.008091e-02 -1.633627e-02 1.091637e-01 6.340278e-02 1.272930e-01 < Electronic Dipole moment(SCF): -4.922321e-03 9.397572e-03 1.931816e-04 1.061042e-02 -1.251130e-02 2.388625e-02 4.910188e-04 2.696899e-02 > Electronic Dipole moment(SCF): 5.262898e-02 1.334767e-01 -1.182960e-02 1.439645e-01 1.337695e-01 3.392640e-01 -3.006786e-02 3.659214e-01 < Core Dipole moment: 4.173377e-03 -5.784371e-03 -2.545623e-05 7.132788e-03 1.060767e-02 -1.470241e-02 -6.470330e-05 1.812974e-02 > Core Dipole moment: -5.905616e-02 -9.052840e-02 3.677417e-02 1.141725e-01 -1.501058e-01 -2.301003e-01 9.347064e-02 2.901976e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559235e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563406e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562987e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.529885e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534470e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.537004e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533309e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.528758e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.611822e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.541145e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.986109e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.131871e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.552247e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.902237e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.298630e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.658575e-02 < actual energy change = -1.011309e-06 < expected energy change = -7.265312e-07 < actual/expected energy change = 1.391970 > actual energy change = 4.431854e-03 > expected energy change = -1.608345e-02 > actual/expected energy change = -0.275554 < Energy difference: -1.011309e-06 [a.u.] < Max gradient: 4.522702e-04 [a.u.] < Rms gradient: 2.104509e-04 [a.u.] < > Energy difference: 4.431854e-03 [a.u.] > Max gradient: 1.419003e-01 [a.u.] > Rms gradient: 4.166096e-02 [a.u.] < ========== START: BFGS step 22 > Detected hill climbing. > Rolling back molecular geometry. < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.043287 < 3rd lowest eigenvalue of the augmented Hessian = 0.089778 < Calculated RFO step size = 0.002218 < Trust radius is 0.300000 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 2.145595e-02 9.983076e-02 -9.199526e-02 1.135400e-02 5.282816e-02 -4.868179e-02 < Atom coordinates: 1 C 2.873812e+00 2.387958e-02 -9.697962e-02 1.520756e+00 1.263653e-02 -5.131940e-02 < Atom coordinates: 2 H -6.960428e-01 2.041507e+00 -9.268236e-02 -3.683300e-01 1.080319e+00 -4.904539e-02 < Atom coordinates: 3 H -7.679994e-01 -8.436859e-01 -1.755560e+00 -4.064078e-01 -4.464593e-01 -9.290022e-01 < Atom coordinates: 4 H -7.619906e-01 -8.421400e-01 1.575439e+00 -4.032281e-01 -4.456413e-01 8.336865e-01 < Atom coordinates: 5 H 3.663427e+00 9.949986e-01 -1.744246e+00 1.938602e+00 5.265306e-01 -9.230152e-01 < Atom coordinates: 6 H 3.668032e+00 9.317891e-01 1.584399e+00 1.941039e+00 4.930816e-01 8.384277e-01 < Atom coordinates: 7 H 3.587673e+00 -1.918630e+00 -1.342655e-01 1.898515e+00 -1.015295e+00 -7.105023e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.447879e+00 6.161074e-02 -9.448714e-02 7.661844e-01 3.260300e-02 -5.000044e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.447879e+00 6.161081e-02 -9.448714e-02 7.661843e-01 3.260303e-02 -5.000044e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.289005e+00 -3.507588e+01 < Energy of MO: 1 occ -8.690247e-01 -2.364755e+01 < Energy of MO: 2 occ -5.575282e-01 -1.517124e+01 < Energy of MO: 3 occ -5.573856e-01 -1.516735e+01 < Energy of MO: 4 occ -5.073051e-01 -1.380458e+01 < Energy of MO: 5 occ -4.362141e-01 -1.187008e+01 < Energy of MO: 6 occ -4.361427e-01 -1.186814e+01 < Energy of MO: 7 unocc 1.366557e-01 3.718622e+00 < Energy of MO: 8 unocc 1.573044e-01 4.280505e+00 < Energy of MO: 9 unocc 1.638606e-01 4.458909e+00 < Energy of MO: 10 unocc 1.639624e-01 4.461679e+00 < Energy of MO: 11 unocc 1.844616e-01 5.019494e+00 < Energy of MO: 12 unocc 1.934591e-01 5.264332e+00 < Energy of MO: 13 unocc 1.935232e-01 5.266075e+00 < < | [a.u.] | [eV] | < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 < Note that this electronic energy includes core-repulsions. < < | [a.u.] | [eV] | < Core repulsion energy: 2.177680e+01 5.925818e+02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Total Dipole moment(SCF): -2.651745e-03 2.628576e-03 4.911031e-04 3.765945e-03 -6.740065e-03 6.681174e-03 1.248260e-03 9.572080e-03 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Electronic Dipole moment(SCF): -6.524292e-03 6.499504e-03 4.863049e-04 9.222062e-03 -1.658310e-02 1.652009e-02 1.236064e-03 2.344015e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | < Core Dipole moment: 3.872547e-03 -3.870928e-03 4.798208e-06 5.475466e-03 9.843034e-03 -9.838921e-03 1.219583e-05 1.391725e-02 < < | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559578e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563503e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.559830e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.532453e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.538347e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.534452e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.531996e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.533725e-02 < < < actual energy change = -6.340346e-07 < expected energy change = -4.515859e-07 < actual/expected energy change = 1.404018 < < ====== Optimization Logs ====== < Energy difference: -6.340346e-07 [a.u.] < Max gradient: 3.002884e-04 [a.u.] < Rms gradient: 1.551034e-04 [a.u.] < < < Geometry otimization met convergence criterion(^^b > ========== START: BFGS step 8 > Error in wrappers::Lapack::Dsyevd: info != 0: info = -5 < ********** DONE: Geometry optimization ********** > key value pairs: > LapackInfo:-5 > backtrace: > ../src/molds() [0x10019544] > ../src/molds() [0x100199e4] > ../src/molds() [0x10035a5c] > ../src/molds() [0x100cf74c] > ../src/molds() [0x100d0d74] > ../src/molds() [0x100caa08] > ../src/molds() [0x100d606c] > ../src/molds() [0x100d6830] > ../src/molds() [0x10014398] > /lib/powerpc-linux-gnu/libc.so.6(+0x218d4) [0xedbc8d4] > /lib/powerpc-linux-gnu/libc.so.6(__libc_start_main+0xdc) [0xedbcadc] < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_opt_bfgs.in > temp.dat command: diff c2h6_pm3pddg_opt_bfgs.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > > Initial trust radius: 0.300000 > Max size of the optimization step: 0.300000 < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 < actual energy change = -6.340346e-07 > actual energy change = -6.340347e-07 < Energy difference: -6.340346e-07 [a.u.] > Energy difference: -6.340347e-07 [a.u.] ------------------------------------------------ ------ Test of PM3/PDDG/GEDIIS ---------------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 < actual/expected energy change = 1.400728 > actual/expected energy change = 1.400729 < actual energy change = -9.018689e-07 > actual energy change = -9.018690e-07 < Energy difference: -9.018689e-07 [a.u.] > Energy difference: -9.018690e-07 [a.u.] < Current Heap(Leaked): 0.010752[MB]. > Current Heap(Leaked): 0.009408[MB]. MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_opt_gediis.in > temp.dat command: diff c2h6_pm3pddg_opt_gediis.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Core Dipole moment: -2.436649e-01 -1.424472e-01 -5.273559e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -1.340405e-15 7.174023e-01 > Core Dipole moment: -2.436649e-01 -1.424472e-01 -2.914335e-16 2.822477e-01 -6.193345e-01 -3.620646e-01 -7.407503e-16 7.174023e-01 < GEDIIS coefficients contains negative value. > Taking GEDIIS step. < Lowest eigenvalue of the augmented Hessian = -0.003478 < 2nd lowest eigenvalue of the augmented Hessian = 0.455108 < 3rd lowest eigenvalue of the augmented Hessian = 0.826874 < Calculated RFO step size = 0.083981 > Lowest eigenvalue of the augmented Hessian = -0.002300 > 2nd lowest eigenvalue of the augmented Hessian = 0.531090 > 3rd lowest eigenvalue of the augmented Hessian = 0.783874 > Calculated RFO step size = 0.062483 < actual energy change = -2.499199e-03 < expected energy change = -1.738839e-03 < actual/expected energy change = 1.437281 > actual energy change = -1.887098e-03 > expected energy change = -1.198966e-03 > actual/expected energy change = 1.573938 < Atom coordinates: 0 C 1.943283e-02 1.638557e-01 -8.119892e-02 1.028341e-02 8.670869e-02 -4.296862e-02 < Atom coordinates: 1 C 2.889914e+00 2.329138e-02 -1.038870e-01 1.529276e+00 1.232526e-02 -5.497462e-02 < Atom coordinates: 2 H -7.182428e-01 2.103528e+00 -2.913622e-02 -3.800777e-01 1.113139e+00 -1.541822e-02 < Atom coordinates: 3 H -5.986181e-01 -9.375905e-01 -1.723406e+00 -3.167750e-01 -4.961515e-01 -9.119870e-01 < Atom coordinates: 4 H -7.048569e-01 -8.794604e-01 1.552582e+00 -3.729942e-01 -4.653904e-01 8.215910e-01 < Atom coordinates: 5 H 3.697510e+00 1.007146e+00 -1.758409e+00 1.956638e+00 5.329587e-01 -9.305097e-01 < Atom coordinates: 6 H 3.601687e+00 9.991186e-01 1.572652e+00 1.905931e+00 5.287108e-01 8.322115e-01 < Atom coordinates: 7 H 3.401542e+00 -1.992339e+00 -1.850880e-01 1.800018e+00 -1.054301e+00 -9.794433e-02 > Atom coordinates: 0 C 2.571604e-02 1.656582e-01 -8.846283e-02 1.360834e-02 8.766256e-02 -4.681251e-02 > Atom coordinates: 1 C 2.885247e+00 2.219359e-02 -9.922694e-02 1.526807e+00 1.174434e-02 -5.250864e-02 > Atom coordinates: 2 H -7.202834e-01 2.109640e+00 -2.742810e-02 -3.811576e-01 1.116373e+00 -1.451433e-02 > Atom coordinates: 3 H -5.910177e-01 -9.375404e-01 -1.726714e+00 -3.127531e-01 -4.961250e-01 -9.137377e-01 > Atom coordinates: 4 H -7.104025e-01 -8.866076e-01 1.569192e+00 -3.759288e-01 -4.691725e-01 8.303807e-01 > Atom coordinates: 5 H 3.704845e+00 1.013391e+00 -1.776398e+00 1.960520e+00 5.362634e-01 -9.400294e-01 > Atom coordinates: 6 H 3.595256e+00 9.992795e-01 1.578535e+00 1.902527e+00 5.287959e-01 8.353248e-01 > Atom coordinates: 7 H 3.399007e+00 -1.998465e+00 -1.853875e-01 1.798677e+00 -1.057542e+00 -9.810286e-02 < Center of Mass: 1.453030e+00 8.482328e-02 -9.306410e-02 7.689104e-01 4.488655e-02 -4.924740e-02 > Center of Mass: 1.453622e+00 8.508116e-02 -9.401690e-02 7.692234e-01 4.502301e-02 -4.975160e-02 < Center of Core: 1.453031e+00 8.482581e-02 -9.306395e-02 7.689106e-01 4.488788e-02 -4.924732e-02 > Center of Core: 1.453622e+00 8.508372e-02 -9.401685e-02 7.692236e-01 4.502436e-02 -4.975157e-02 < Energy of MO: 0 occ -1.290270e+00 -3.511031e+01 < Energy of MO: 1 occ -8.580032e-01 -2.334764e+01 < Energy of MO: 2 occ -5.706416e-01 -1.552807e+01 < Energy of MO: 3 occ -5.527806e-01 -1.504205e+01 < Energy of MO: 4 occ -4.965469e-01 -1.351184e+01 < Energy of MO: 5 occ -4.442286e-01 -1.208817e+01 < Energy of MO: 6 occ -4.315861e-01 -1.174415e+01 < Energy of MO: 7 unocc 1.380535e-01 3.756657e+00 < Energy of MO: 8 unocc 1.524091e-01 4.147296e+00 < Energy of MO: 9 unocc 1.625866e-01 4.424241e+00 < Energy of MO: 10 unocc 1.698114e-01 4.620841e+00 < Energy of MO: 11 unocc 1.773861e-01 4.826960e+00 < Energy of MO: 12 unocc 1.899711e-01 5.169418e+00 < Energy of MO: 13 unocc 1.973021e-01 5.368906e+00 > Energy of MO: 0 occ -1.288673e+00 -3.506687e+01 > Energy of MO: 1 occ -8.546002e-01 -2.325504e+01 > Energy of MO: 2 occ -5.709516e-01 -1.553651e+01 > Energy of MO: 3 occ -5.516793e-01 -1.501208e+01 > Energy of MO: 4 occ -4.972567e-01 -1.353115e+01 > Energy of MO: 5 occ -4.431785e-01 -1.205960e+01 > Energy of MO: 6 occ -4.296847e-01 -1.169241e+01 > Energy of MO: 7 unocc 1.380513e-01 3.756598e+00 > Energy of MO: 8 unocc 1.515317e-01 4.123421e+00 > Energy of MO: 9 unocc 1.605877e-01 4.369848e+00 > Energy of MO: 10 unocc 1.694887e-01 4.612060e+00 > Energy of MO: 11 unocc 1.773553e-01 4.826122e+00 > Energy of MO: 12 unocc 1.884326e-01 5.127554e+00 > Energy of MO: 13 unocc 1.973432e-01 5.370025e+00 < Electronic energy(SCF): -1.229923e+01 -3.346817e+02 > Electronic energy(SCF): -1.229879e+01 -3.346699e+02 < Core repulsion energy: 2.178571e+01 5.928241e+02 > Core repulsion energy: 2.175857e+01 5.920857e+02 < Total Dipole moment(SCF): 3.705868e-02 9.120237e-02 -1.443921e-02 9.949728e-02 9.419379e-02 2.318133e-01 -3.670083e-02 2.528969e-01 > Total Dipole moment(SCF): 4.014596e-02 9.409379e-02 -1.415394e-02 1.032747e-01 1.020409e-01 2.391626e-01 -3.597573e-02 2.624983e-01 < Electronic Dipole moment(SCF): 6.307946e-02 2.297732e-01 -6.186268e-03 2.383548e-01 1.603320e-01 5.840253e-01 -1.572393e-02 6.058375e-01 > Electronic Dipole moment(SCF): 6.959881e-02 2.341611e-01 -1.142999e-02 2.445527e-01 1.769026e-01 5.951782e-01 -2.905214e-02 6.215912e-01 < Core Dipole moment: -2.602078e-02 -1.385708e-01 -8.252946e-03 1.412341e-01 -6.613823e-02 -3.522119e-01 -2.097690e-02 3.589812e-01 > Core Dipole moment: -2.945285e-02 -1.400673e-01 -2.723947e-03 1.431563e-01 -7.486168e-02 -3.560156e-01 -6.923583e-03 3.638672e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.695844e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657374e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.885586e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.531352e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.268268e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.706650e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.843018e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.297308e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.700031e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.657107e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.904105e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.588514e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.203553e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.675665e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.894897e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.304652e-02 < Energy difference: -2.499199e-03 [a.u.] > Energy difference: -2.065198e-03 [a.u.] < Rms gradient: 9.797423e-03 [a.u.] > Rms gradient: 9.165115e-03 [a.u.] < GEDIIS history is not sufficient. > GEDIIS coefficients contains negative value. < Lowest eigenvalue of the augmented Hessian = -0.002164 < 2nd lowest eigenvalue of the augmented Hessian = 0.236908 < 3rd lowest eigenvalue of the augmented Hessian = 0.838349 < Calculated RFO step size = 0.089999 > Lowest eigenvalue of the augmented Hessian = -0.006844 > 2nd lowest eigenvalue of the augmented Hessian = 0.121200 > 3rd lowest eigenvalue of the augmented Hessian = 0.779806 > Calculated RFO step size = 0.235709 < actual energy change = -1.329674e-03 < expected energy change = -1.081790e-03 < actual/expected energy change = 1.229143 > actual energy change = -7.294760e-04 > expected energy change = -3.422171e-03 > actual/expected energy change = 0.213162 < Atom coordinates: 0 C 2.992020e-02 1.498069e-01 -7.553352e-02 1.583309e-02 7.927439e-02 -3.997062e-02 < Atom coordinates: 1 C 2.865820e+00 2.937736e-02 -1.093529e-01 1.516527e+00 1.554583e-02 -5.786704e-02 < Atom coordinates: 2 H -7.108875e-01 2.073279e+00 -4.579815e-02 -3.761855e-01 1.097132e+00 -2.423534e-02 < Atom coordinates: 3 H -6.336440e-01 -9.185562e-01 -1.732664e+00 -3.353100e-01 -4.860790e-01 -9.168865e-01 < Atom coordinates: 4 H -7.005035e-01 -8.590412e-01 1.542832e+00 -3.706905e-01 -4.545850e-01 8.164317e-01 < Atom coordinates: 5 H 3.680013e+00 9.923472e-01 -1.732965e+00 1.947379e+00 5.251275e-01 -9.170457e-01 < Atom coordinates: 6 H 3.629186e+00 9.851548e-01 1.576196e+00 1.920483e+00 5.213215e-01 8.340870e-01 < Atom coordinates: 7 H 3.428463e+00 -1.964818e+00 -1.786047e-01 1.814265e+00 -1.039737e+00 -9.451352e-02 > Atom coordinates: 0 C 3.361166e-02 1.291792e-01 -5.700162e-02 1.778652e-02 6.835869e-02 -3.016396e-02 > Atom coordinates: 1 C 2.840209e+00 3.816887e-02 -1.200186e-01 1.502974e+00 2.019810e-02 -6.351113e-02 > Atom coordinates: 2 H -6.992722e-01 2.026370e+00 -7.401962e-02 -3.700389e-01 1.072309e+00 -3.916950e-02 > Atom coordinates: 3 H -6.752063e-01 -8.874092e-01 -1.757313e+00 -3.573038e-01 -4.695967e-01 -9.299299e-01 > Atom coordinates: 4 H -6.928352e-01 -8.260025e-01 1.540961e+00 -3.666326e-01 -4.371017e-01 8.154414e-01 > Atom coordinates: 5 H 3.654218e+00 9.699908e-01 -1.710308e+00 1.933729e+00 5.132970e-01 -9.050558e-01 > Atom coordinates: 6 H 3.661140e+00 9.591361e-01 1.592587e+00 1.937392e+00 5.075530e-01 8.427605e-01 > Atom coordinates: 7 H 3.466503e+00 -1.921884e+00 -1.707776e-01 1.834394e+00 -1.017017e+00 -9.037159e-02 < Center of Mass: 1.448051e+00 8.190956e-02 -9.299109e-02 7.662757e-01 4.334467e-02 -4.920876e-02 > Center of Mass: 1.440031e+00 7.757851e-02 -9.011274e-02 7.620314e-01 4.105278e-02 -4.768561e-02 < Center of Core: 1.448051e+00 8.191178e-02 -9.299093e-02 7.662757e-01 4.334585e-02 -4.920868e-02 > Center of Core: 1.440030e+00 7.758027e-02 -9.011228e-02 7.620309e-01 4.105371e-02 -4.768536e-02 < Energy of MO: 0 occ -1.297479e+00 -3.530649e+01 < Energy of MO: 1 occ -8.613893e-01 -2.343978e+01 < Energy of MO: 2 occ -5.689867e-01 -1.548304e+01 < Energy of MO: 3 occ -5.565941e-01 -1.514582e+01 < Energy of MO: 4 occ -5.036479e-01 -1.370507e+01 < Energy of MO: 5 occ -4.409445e-01 -1.199881e+01 < Energy of MO: 6 occ -4.319315e-01 -1.175355e+01 < Energy of MO: 7 unocc 1.391189e-01 3.785649e+00 < Energy of MO: 8 unocc 1.548921e-01 4.214863e+00 < Energy of MO: 9 unocc 1.629424e-01 4.433925e+00 < Energy of MO: 10 unocc 1.673686e-01 4.554369e+00 < Energy of MO: 11 unocc 1.816904e-01 4.944088e+00 < Energy of MO: 12 unocc 1.921546e-01 5.228836e+00 < Energy of MO: 13 unocc 1.969902e-01 5.360418e+00 > Energy of MO: 0 occ -1.305048e+00 -3.551245e+01 > Energy of MO: 1 occ -8.661865e-01 -2.357032e+01 > Energy of MO: 2 occ -5.664091e-01 -1.541290e+01 > Energy of MO: 3 occ -5.611337e-01 -1.526935e+01 > Energy of MO: 4 occ -5.105446e-01 -1.389274e+01 > Energy of MO: 5 occ -4.384043e-01 -1.192968e+01 > Energy of MO: 6 occ -4.321237e-01 -1.175878e+01 > Energy of MO: 7 unocc 1.397721e-01 3.803422e+00 > Energy of MO: 8 unocc 1.572618e-01 4.279345e+00 > Energy of MO: 9 unocc 1.609574e-01 4.379908e+00 > Energy of MO: 10 unocc 1.674238e-01 4.555870e+00 > Energy of MO: 11 unocc 1.861678e-01 5.065923e+00 > Energy of MO: 12 unocc 1.926306e-01 5.241788e+00 > Energy of MO: 13 unocc 1.988621e-01 5.411357e+00 < Electronic energy(SCF): -1.230056e+01 -3.347179e+02 > Electronic energy(SCF): -1.229952e+01 -3.346898e+02 < Core repulsion energy: 2.187969e+01 5.953813e+02 > Core repulsion energy: 2.198039e+01 5.981216e+02 < Total Dipole moment(SCF): 2.950234e-02 7.389427e-02 -4.050134e-03 7.966903e-02 7.498749e-02 1.878205e-01 -1.029441e-02 2.024985e-01 > Total Dipole moment(SCF): 2.315940e-02 4.695687e-02 7.455292e-03 5.288560e-02 5.886533e-02 1.193525e-01 1.894947e-02 1.344218e-01 < Electronic Dipole moment(SCF): 2.663189e-02 1.955571e-01 4.626478e-03 1.974164e-01 6.769153e-02 4.970566e-01 1.175934e-02 5.017825e-01 > Electronic Dipole moment(SCF): -2.625435e-02 1.434871e-01 3.283461e-02 1.495190e-01 -6.673191e-02 3.647078e-01 8.345727e-02 3.800395e-01 < Core Dipole moment: 2.870450e-03 -1.216628e-01 -8.676611e-03 1.220056e-01 7.295958e-03 -3.092361e-01 -2.205375e-02 3.101073e-01 > Core Dipole moment: 4.941374e-02 -9.653018e-02 -2.537932e-02 1.113728e-01 1.255972e-01 -2.453553e-01 -6.450781e-02 2.830815e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.636666e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.631356e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.525431e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.432433e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.384509e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662244e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.670203e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.005401e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566026e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.611072e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.008925e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.301860e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.703519e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.713875e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.457877e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.584922e-02 < Energy difference: -1.329674e-03 [a.u.] < Max gradient: 1.211386e-02 [a.u.] < Rms gradient: 6.016376e-03 [a.u.] > Energy difference: -7.294760e-04 [a.u.] > Max gradient: 1.250360e-02 [a.u.] > Rms gradient: 6.736192e-03 [a.u.] < Taking GEDIIS step. > GEDIIS history is not sufficient. < Lowest eigenvalue of the augmented Hessian = -0.000626 < 2nd lowest eigenvalue of the augmented Hessian = 0.181699 < 3rd lowest eigenvalue of the augmented Hessian = 0.827881 < Calculated RFO step size = 0.043007 < Trust radius is 0.300000 < < actual energy change = -3.100328e-04 < expected energy change = -3.633666e-04 < actual/expected energy change = 0.853223 > Lowest eigenvalue of the augmented Hessian = -0.003004 > 2nd lowest eigenvalue of the augmented Hessian = 0.201256 > 3rd lowest eigenvalue of the augmented Hessian = 0.793822 > Calculated RFO step size = 0.095175 > Trust radius is 0.075000 > Scaling factor is increased to 1.395902e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.004159 > 2nd lowest eigenvalue of the augmented Hessian = 0.145285 > 3rd lowest eigenvalue of the augmented Hessian = 0.568680 > Calculated RFO step size = 0.093969 > Trust radius is 0.075000 > Scaling factor is increased to 1.923857e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.005648 > 2nd lowest eigenvalue of the augmented Hessian = 0.106844 > 3rd lowest eigenvalue of the augmented Hessian = 0.412620 > Calculated RFO step size = 0.091874 > Trust radius is 0.075000 > Scaling factor is increased to 2.592374e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.007433 > 2nd lowest eigenvalue of the augmented Hessian = 0.081001 > 3rd lowest eigenvalue of the augmented Hessian = 0.306215 > Calculated RFO step size = 0.088613 > Trust radius is 0.075000 > Scaling factor is increased to 3.369189e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.009352 > 2nd lowest eigenvalue of the augmented Hessian = 0.064159 > 3rd lowest eigenvalue of the augmented Hessian = 0.235613 > Calculated RFO step size = 0.084295 > Trust radius is 0.075000 > Scaling factor is increased to 4.165416e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.011145 > 2nd lowest eigenvalue of the augmented Hessian = 0.053602 > 3rd lowest eigenvalue of the augmented Hessian = 0.190576 > Calculated RFO step size = 0.079626 > Trust radius is 0.075000 > Scaling factor is increased to 4.864558e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.012584 > 2nd lowest eigenvalue of the augmented Hessian = 0.047261 > 3rd lowest eigenvalue of the augmented Hessian = 0.163187 > Calculated RFO step size = 0.075535 > Trust radius is 0.075000 > Scaling factor is increased to 5.389158e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.013586 > 2nd lowest eigenvalue of the augmented Hessian = 0.043606 > 3rd lowest eigenvalue of the augmented Hessian = 0.147302 > Calculated RFO step size = 0.072547 > Trust radius is 0.075000 > > actual energy change = -1.590807e-03 > expected energy change = -1.445569e-03 > actual/expected energy change = 1.100471 < Atom coordinates: 0 C 3.549388e-02 1.414361e-01 -8.050323e-02 1.878255e-02 7.484478e-02 -4.260048e-02 < Atom coordinates: 1 C 2.859856e+00 3.062872e-02 -1.085348e-01 1.513371e+00 1.620802e-02 -5.743413e-02 < Atom coordinates: 2 H -7.094513e-01 2.065363e+00 -5.234073e-02 -3.754255e-01 1.092943e+00 -2.769752e-02 < Atom coordinates: 3 H -6.495177e-01 -9.080172e-01 -1.736025e+00 -3.437100e-01 -4.805020e-01 -9.186649e-01 < Atom coordinates: 4 H -7.057361e-01 -8.557099e-01 1.548763e+00 -3.734595e-01 -4.528221e-01 8.195698e-01 < Atom coordinates: 5 H 3.678100e+00 9.906347e-01 -1.729842e+00 1.946367e+00 5.242213e-01 -9.153931e-01 < Atom coordinates: 6 H 3.637414e+00 9.770946e-01 1.575897e+00 1.924837e+00 5.170562e-01 8.339290e-01 < Atom coordinates: 7 H 3.442209e+00 -1.953880e+00 -1.733043e-01 1.821538e+00 -1.033949e+00 -9.170871e-02 > Atom coordinates: 0 C 3.341926e-02 1.360914e-01 -7.404923e-02 1.768471e-02 7.201646e-02 -3.918516e-02 > Atom coordinates: 1 C 2.856185e+00 3.261728e-02 -1.114446e-01 1.511428e+00 1.726032e-02 -5.897394e-02 > Atom coordinates: 2 H -7.058098e-01 2.052617e+00 -6.014210e-02 -3.734984e-01 1.086198e+00 -3.182583e-02 > Atom coordinates: 3 H -6.555507e-01 -8.994344e-01 -1.748101e+00 -3.469025e-01 -4.759602e-01 -9.250551e-01 > Atom coordinates: 4 H -7.047744e-01 -8.456844e-01 1.556598e+00 -3.729505e-01 -4.475169e-01 8.237161e-01 > Atom coordinates: 5 H 3.671879e+00 9.858414e-01 -1.732851e+00 1.943075e+00 5.216848e-01 -9.169855e-01 > Atom coordinates: 6 H 3.641504e+00 9.684214e-01 1.586443e+00 1.927001e+00 5.124665e-01 8.395093e-01 > Atom coordinates: 7 H 3.451515e+00 -1.942920e+00 -1.723428e-01 1.826463e+00 -1.028149e+00 -9.119990e-02 < Center of Mass: 1.447909e+00 7.930446e-02 -9.451024e-02 7.662002e-01 4.196611e-02 -5.001266e-02 > Center of Mass: 1.445806e+00 7.807637e-02 -9.321336e-02 7.650877e-01 4.131624e-02 -4.932639e-02 < Center of Core: 1.447909e+00 7.930640e-02 -9.451024e-02 7.662002e-01 4.196714e-02 -5.001267e-02 > Center of Core: 1.445806e+00 7.807819e-02 -9.321323e-02 7.650875e-01 4.131720e-02 -4.932632e-02 < Energy of MO: 0 occ -1.298741e+00 -3.534083e+01 < Energy of MO: 1 occ -8.620567e-01 -2.345795e+01 < Energy of MO: 2 occ -5.680605e-01 -1.545784e+01 < Energy of MO: 3 occ -5.573764e-01 -1.516711e+01 < Energy of MO: 4 occ -5.060559e-01 -1.377059e+01 < Energy of MO: 5 occ -4.394763e-01 -1.195886e+01 < Energy of MO: 6 occ -4.318762e-01 -1.175204e+01 < Energy of MO: 7 unocc 1.392696e-01 3.789750e+00 < Energy of MO: 8 unocc 1.556199e-01 4.234666e+00 < Energy of MO: 9 unocc 1.627178e-01 4.427813e+00 < Energy of MO: 10 unocc 1.664733e-01 4.530005e+00 < Energy of MO: 11 unocc 1.829564e-01 4.978537e+00 < Energy of MO: 12 unocc 1.925295e-01 5.239037e+00 < Energy of MO: 13 unocc 1.966717e-01 5.351752e+00 > Energy of MO: 0 occ -1.299241e+00 -3.535444e+01 > Energy of MO: 1 occ -8.626138e-01 -2.347310e+01 > Energy of MO: 2 occ -5.666908e-01 -1.542057e+01 > Energy of MO: 3 occ -5.588495e-01 -1.520719e+01 > Energy of MO: 4 occ -5.066547e-01 -1.378689e+01 > Energy of MO: 5 occ -4.385460e-01 -1.193354e+01 > Energy of MO: 6 occ -4.327370e-01 -1.177547e+01 > Energy of MO: 7 unocc 1.393365e-01 3.791570e+00 > Energy of MO: 8 unocc 1.558917e-01 4.242062e+00 > Energy of MO: 9 unocc 1.627344e-01 4.428264e+00 > Energy of MO: 10 unocc 1.662355e-01 4.523535e+00 > Energy of MO: 11 unocc 1.834343e-01 4.991541e+00 > Energy of MO: 12 unocc 1.928442e-01 5.247599e+00 > Energy of MO: 13 unocc 1.965677e-01 5.348922e+00 < Electronic energy(SCF): -1.230105e+01 -3.347312e+02 > Electronic energy(SCF): -1.230112e+01 -3.347331e+02 < Core repulsion energy: 2.189507e+01 5.958000e+02 > Core repulsion energy: 2.190217e+01 5.959931e+02 < Total Dipole moment(SCF): 1.739127e-02 6.778264e-02 6.303307e-04 6.998099e-02 4.420421e-02 1.722863e-01 1.602141e-03 1.778740e-01 > Total Dipole moment(SCF): 1.863587e-02 6.008877e-02 2.578243e-03 6.296510e-02 4.736767e-02 1.527305e-01 6.553242e-03 1.600413e-01 < Electronic Dipole moment(SCF): 1.369299e-02 1.743283e-01 4.914561e-04 1.748659e-01 3.480412e-02 4.430984e-01 1.249157e-03 4.444650e-01 > Electronic Dipole moment(SCF): 2.737517e-03 1.595080e-01 9.965006e-03 1.598424e-01 6.958076e-03 4.054290e-01 2.532852e-02 4.062790e-01 < Core Dipole moment: 3.698277e-03 -1.065457e-01 1.388746e-04 1.066099e-01 9.400084e-03 -2.708121e-01 3.529840e-04 2.709755e-01 > Core Dipole moment: 1.589835e-02 -9.941922e-02 -7.386763e-03 1.009530e-01 4.040959e-02 -2.526985e-01 -1.877528e-02 2.565969e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.619195e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.617865e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.352907e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.455037e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.389651e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.634236e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.640902e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.897866e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.607426e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.618434e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.209479e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.440348e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.523444e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.690033e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.610874e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.784412e-02 < Energy difference: -4.889739e-04 [a.u.] < Max gradient: 1.183922e-02 [a.u.] < Rms gradient: 5.151528e-03 [a.u.] > Energy difference: -1.590807e-03 [a.u.] > Max gradient: 3.241267e-02 [a.u.] > Rms gradient: 1.211448e-02 [a.u.] < GEDIIS coefficients contains negative value. > Taking GEDIIS step. < Lowest eigenvalue of the augmented Hessian = -0.001494 < 2nd lowest eigenvalue of the augmented Hessian = 0.102788 < 3rd lowest eigenvalue of the augmented Hessian = 0.584121 < Calculated RFO step size = 0.106706 < Trust radius is 0.300000 < < actual energy change = -9.428358e-04 < expected energy change = -7.470878e-04 < actual/expected energy change = 1.262015 > Lowest eigenvalue of the augmented Hessian = -0.000544 > 2nd lowest eigenvalue of the augmented Hessian = 0.273639 > 3rd lowest eigenvalue of the augmented Hessian = 0.791920 > Calculated RFO step size = 0.024289 > Trust radius is 0.150000 > > actual energy change = -2.717893e-04 > expected energy change = 5.154476e-04 > actual/expected energy change = -0.527288 < Atom coordinates: 0 C 4.055754e-02 1.148525e-01 -9.306614e-02 2.146212e-02 6.077733e-02 -4.924848e-02 < Atom coordinates: 1 C 2.856358e+00 3.392242e-02 -1.041180e-01 1.511520e+00 1.795097e-02 -5.509689e-02 < Atom coordinates: 2 H -7.054270e-01 2.043210e+00 -7.310028e-02 -3.732959e-01 1.081220e+00 -3.868300e-02 < Atom coordinates: 3 H -7.007044e-01 -8.748050e-01 -1.747476e+00 -3.707968e-01 -4.629268e-01 -9.247243e-01 < Atom coordinates: 4 H -7.261402e-01 -8.471584e-01 1.569890e+00 -3.842568e-01 -4.482969e-01 8.307500e-01 < Atom coordinates: 5 H 3.676650e+00 9.889241e-01 -1.725704e+00 1.945599e+00 5.233161e-01 -9.132033e-01 < Atom coordinates: 6 H 3.659218e+00 9.499174e-01 1.572691e+00 1.936375e+00 5.026746e-01 8.322321e-01 < Atom coordinates: 7 H 3.487855e+00 -1.921314e+00 -1.550068e-01 1.845694e+00 -1.016716e+00 -8.202608e-02 > Atom coordinates: 0 C 3.255635e-02 1.325777e-01 -8.132360e-02 1.722808e-02 7.015709e-02 -4.303459e-02 > Atom coordinates: 1 C 2.863531e+00 3.177395e-02 -1.078977e-01 1.515315e+00 1.681405e-02 -5.709700e-02 > Atom coordinates: 2 H -7.065269e-01 2.056724e+00 -5.881856e-02 -3.738779e-01 1.088371e+00 -3.112544e-02 > Atom coordinates: 3 H -6.599584e-01 -8.977971e-01 -1.747407e+00 -3.492349e-01 -4.750937e-01 -9.246881e-01 > Atom coordinates: 4 H -7.132441e-01 -8.490182e-01 1.564405e+00 -3.774325e-01 -4.492811e-01 8.278475e-01 > Atom coordinates: 5 H 3.676948e+00 9.906253e-01 -1.738418e+00 1.945757e+00 5.242163e-01 -9.199310e-01 > Atom coordinates: 6 H 3.638892e+00 9.662158e-01 1.583074e+00 1.925619e+00 5.112994e-01 8.377266e-01 > Atom coordinates: 7 H 3.456169e+00 -1.943552e+00 -1.695046e-01 1.828926e+00 -1.028483e+00 -8.969798e-02 < Center of Mass: 1.448481e+00 7.078228e-02 -9.749105e-02 7.665034e-01 3.745637e-02 -5.159004e-02 > Center of Mass: 1.448178e+00 7.648206e-02 -9.457730e-02 7.663430e-01 4.047256e-02 -5.004815e-02 < Center of Core: 1.448481e+00 7.078333e-02 -9.749137e-02 7.665034e-01 3.745692e-02 -5.159021e-02 > Center of Core: 1.448178e+00 7.648371e-02 -9.457731e-02 7.663429e-01 4.047343e-02 -5.004816e-02 < Energy of MO: 0 occ -1.298920e+00 -3.534569e+01 < Energy of MO: 1 occ -8.655015e-01 -2.355168e+01 < Energy of MO: 2 occ -5.642310e-01 -1.535363e+01 < Energy of MO: 3 occ -5.587913e-01 -1.520561e+01 < Energy of MO: 4 occ -5.098800e-01 -1.387465e+01 < Energy of MO: 5 occ -4.366164e-01 -1.188103e+01 < Energy of MO: 6 occ -4.332556e-01 -1.178958e+01 < Energy of MO: 7 unocc 1.388652e-01 3.778743e+00 < Energy of MO: 8 unocc 1.572901e-01 4.280116e+00 < Energy of MO: 9 unocc 1.628616e-01 4.431724e+00 < Energy of MO: 10 unocc 1.648717e-01 4.486423e+00 < Energy of MO: 11 unocc 1.852310e-01 5.040434e+00 < Energy of MO: 12 unocc 1.935793e-01 5.267603e+00 < Energy of MO: 13 unocc 1.955682e-01 5.321725e+00 > Energy of MO: 0 occ -1.297074e+00 -3.529547e+01 > Energy of MO: 1 occ -8.626073e-01 -2.347293e+01 > Energy of MO: 2 occ -5.663071e-01 -1.541012e+01 > Energy of MO: 3 occ -5.579492e-01 -1.518269e+01 > Energy of MO: 4 occ -5.055222e-01 -1.375607e+01 > Energy of MO: 5 occ -4.388291e-01 -1.194124e+01 > Energy of MO: 6 occ -4.331832e-01 -1.178761e+01 > Energy of MO: 7 unocc 1.389995e-01 3.782400e+00 > Energy of MO: 8 unocc 1.557164e-01 4.237294e+00 > Energy of MO: 9 unocc 1.631096e-01 4.438475e+00 > Energy of MO: 10 unocc 1.662608e-01 4.524222e+00 > Energy of MO: 11 unocc 1.827383e-01 4.972601e+00 > Energy of MO: 12 unocc 1.927643e-01 5.245426e+00 > Energy of MO: 13 unocc 1.960954e-01 5.336071e+00 < Electronic energy(SCF): -1.230199e+01 -3.347569e+02 > Electronic energy(SCF): -1.230151e+01 -3.347438e+02 < Core repulsion energy: 2.189935e+01 5.959164e+02 > Core repulsion energy: 2.187472e+01 5.952461e+02 < Total Dipole moment(SCF): -2.426242e-02 4.486314e-02 7.689670e-03 5.158001e-02 -6.166894e-02 1.140308e-01 1.954519e-02 1.311033e-01 > Total Dipole moment(SCF): 9.057847e-03 5.900506e-02 6.727909e-04 5.970004e-02 2.302276e-02 1.499759e-01 1.710064e-03 1.517424e-01 < Electronic Dipole moment(SCF): -2.463657e-02 1.019556e-01 -9.746549e-03 1.053418e-01 -6.261993e-02 2.591453e-01 -2.477326e-02 2.677522e-01 > Electronic Dipole moment(SCF): 6.924580e-03 1.491727e-01 1.447555e-04 1.493334e-01 1.760053e-02 3.791592e-01 3.679318e-04 3.795677e-01 < Core Dipole moment: 3.741490e-04 -5.709242e-02 1.743622e-02 5.969679e-02 9.509921e-04 -1.451145e-01 4.431846e-02 1.517341e-01 > Core Dipole moment: 2.133267e-03 -9.016762e-02 5.280354e-04 9.019440e-02 5.422225e-03 -2.291833e-01 1.342132e-03 2.292513e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.580745e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.583891e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.835414e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.563906e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.455694e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.588271e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.601583e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.601493e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.614630e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.614370e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.170611e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.509380e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.475034e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.680455e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.657132e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.797391e-02 < Energy difference: -9.428358e-04 [a.u.] < Max gradient: 8.962959e-03 [a.u.] < Rms gradient: 4.504915e-03 [a.u.] > Energy difference: -3.952638e-04 [a.u.] > Max gradient: 1.378448e-02 [a.u.] > Rms gradient: 5.820826e-03 [a.u.] < GEDIIS history is not sufficient. > GEDIIS coefficients contains negative value. < Lowest eigenvalue of the augmented Hessian = -0.000434 < 2nd lowest eigenvalue of the augmented Hessian = 0.081342 < 3rd lowest eigenvalue of the augmented Hessian = 0.537440 < Calculated RFO step size = 0.052119 < Trust radius is 0.300000 > Lowest eigenvalue of the augmented Hessian = -0.006370 > 2nd lowest eigenvalue of the augmented Hessian = 0.087152 > 3rd lowest eigenvalue of the augmented Hessian = 0.312991 > Calculated RFO step size = 0.247230 > Trust radius is 0.037500 > Scaling factor is increased to 7.252086e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.021544 > 2nd lowest eigenvalue of the augmented Hessian = 0.025632 > 3rd lowest eigenvalue of the augmented Hessian = 0.043256 > Calculated RFO step size = 0.091870 > Trust radius is 0.037500 > Scaling factor is increased to 1.954330e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.031792 > 2nd lowest eigenvalue of the augmented Hessian = 0.015499 > 3rd lowest eigenvalue of the augmented Hessian = 0.017670 > Calculated RFO step size = 0.031729 > Trust radius is 0.037500 > > actual energy change = -2.742157e-04 > expected energy change = -1.124996e-03 > actual/expected energy change = 0.243748 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 3.144517e-02 1.285921e-01 -9.346806e-02 1.664007e-02 6.804802e-02 -4.946117e-02 > Atom coordinates: 1 C 2.872735e+00 3.834617e-02 -1.005257e-01 1.520186e+00 2.029192e-02 -5.319589e-02 > Atom coordinates: 2 H -7.076328e-01 2.060219e+00 -5.779925e-02 -3.744631e-01 1.090221e+00 -3.058604e-02 > Atom coordinates: 3 H -6.688602e-01 -8.927436e-01 -1.746933e+00 -3.539456e-01 -4.724195e-01 -9.244371e-01 > Atom coordinates: 4 H -7.247776e-01 -8.553352e-01 1.575555e+00 -3.835358e-01 -4.526239e-01 8.337476e-01 > Atom coordinates: 5 H 3.682363e+00 9.888030e-01 -1.744882e+00 1.948623e+00 5.232520e-01 -9.233519e-01 > Atom coordinates: 6 H 3.636844e+00 9.607609e-01 1.578756e+00 1.924535e+00 5.084127e-01 8.354417e-01 > Atom coordinates: 7 H 3.466250e+00 -1.941093e+00 -1.665931e-01 1.834261e+00 -1.027182e+00 -8.815725e-02 < actual energy change = -3.128443e-04 < expected energy change = -2.167681e-04 < actual/expected energy change = 1.443221 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 3.504071e-02 1.030442e-01 -9.584641e-02 1.854274e-02 5.452864e-02 -5.071974e-02 < Atom coordinates: 1 C 2.861555e+00 3.594873e-02 -1.000125e-01 1.514270e+00 1.902325e-02 -5.292434e-02 < Atom coordinates: 2 H -7.036854e-01 2.034649e+00 -8.327127e-02 -3.723743e-01 1.076690e+00 -4.406526e-02 < Atom coordinates: 3 H -7.270222e-01 -8.599746e-01 -1.754258e+00 -3.847236e-01 -4.550789e-01 -9.283133e-01 < Atom coordinates: 4 H -7.378898e-01 -8.442570e-01 1.580160e+00 -3.904744e-01 -4.467615e-01 8.361845e-01 < Atom coordinates: 5 H 3.679031e+00 9.913896e-01 -1.729219e+00 1.946859e+00 5.246208e-01 -9.150632e-01 < Atom coordinates: 6 H 3.668510e+00 9.372351e-01 1.572177e+00 1.941292e+00 4.959634e-01 8.319605e-01 < Atom coordinates: 7 H 3.512829e+00 -1.910485e+00 -1.456207e-01 1.858909e+00 -1.010985e+00 -7.705915e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.448364e+00 6.720289e-02 -9.700612e-02 7.664414e-01 3.556224e-02 -5.133343e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.448364e+00 6.720355e-02 -9.700639e-02 7.664414e-01 3.556259e-02 -5.133357e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.296378e+00 -3.527651e+01 < Energy of MO: 1 occ -8.674706e-01 -2.360526e+01 < Energy of MO: 2 occ -5.617389e-01 -1.528582e+01 < Energy of MO: 3 occ -5.587262e-01 -1.520383e+01 < Energy of MO: 4 occ -5.096222e-01 -1.386764e+01 < Energy of MO: 5 occ -4.361892e-01 -1.186941e+01 < Energy of MO: 6 occ -4.345432e-01 -1.182462e+01 < Energy of MO: 7 unocc 1.381566e-01 3.759463e+00 < Energy of MO: 8 unocc 1.576599e-01 4.290178e+00 < Energy of MO: 9 unocc 1.632436e-01 4.442121e+00 < Energy of MO: 10 unocc 1.646495e-01 4.480376e+00 < Energy of MO: 11 unocc 1.853414e-01 5.043435e+00 < Energy of MO: 12 unocc 1.937826e-01 5.273135e+00 < Energy of MO: 13 unocc 1.949328e-01 5.304433e+00 > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.451140e+00 7.742856e-02 -9.632362e-02 7.679101e-01 4.097343e-02 -5.097226e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.451140e+00 7.743031e-02 -9.632381e-02 7.679102e-01 4.097435e-02 -5.097236e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294569e+00 -3.522730e+01 > Energy of MO: 1 occ -8.631212e-01 -2.348691e+01 > Energy of MO: 2 occ -5.657282e-01 -1.539437e+01 > Energy of MO: 3 occ -5.568181e-01 -1.515191e+01 > Energy of MO: 4 occ -5.043783e-01 -1.372494e+01 > Energy of MO: 5 occ -4.393152e-01 -1.195447e+01 > Energy of MO: 6 occ -4.336432e-01 -1.180013e+01 > Energy of MO: 7 unocc 1.385240e-01 3.769461e+00 > Energy of MO: 8 unocc 1.556150e-01 4.234532e+00 > Energy of MO: 9 unocc 1.630072e-01 4.435687e+00 > Energy of MO: 10 unocc 1.667775e-01 4.538283e+00 > Energy of MO: 11 unocc 1.820381e-01 4.953550e+00 > Energy of MO: 12 unocc 1.924374e-01 5.236529e+00 > Energy of MO: 13 unocc 1.959593e-01 5.332366e+00 < Electronic energy(SCF): -1.230230e+01 -3.347654e+02 > Electronic energy(SCF): -1.230178e+01 -3.347513e+02 < Core repulsion energy: 2.186929e+01 5.950984e+02 > Core repulsion energy: 2.184357e+01 5.943986e+02 < Total Dipole moment(SCF): -3.694411e-02 3.078800e-02 4.762098e-03 4.832645e-02 -9.390257e-02 7.825531e-02 1.210405e-02 1.228336e-01 > Total Dipole moment(SCF): -1.286545e-02 5.460917e-02 3.042078e-03 5.618661e-02 -3.270071e-02 1.388027e-01 7.732192e-03 1.428122e-01 < Electronic Dipole moment(SCF): -3.799768e-02 6.710956e-02 -9.860110e-03 7.774792e-02 -9.658049e-02 1.705755e-01 -2.506191e-02 1.976155e-01 > Electronic Dipole moment(SCF): 2.185966e-03 1.502692e-01 -7.619621e-03 1.504782e-01 5.556173e-03 3.819464e-01 -1.936715e-02 3.824774e-01 < Core Dipole moment: 1.053573e-03 -3.632156e-02 1.462221e-02 3.916854e-02 2.677917e-03 -9.232022e-02 3.716595e-02 9.955653e-02 > Core Dipole moment: -1.505141e-02 -9.566006e-02 1.066170e-02 9.742209e-02 -3.825689e-02 -2.431437e-01 2.709934e-02 2.476223e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.568367e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573800e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.613154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.621186e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520132e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.585200e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.606074e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.475921e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.618787e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.606444e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.092904e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.618204e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.393728e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.655543e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.779726e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.712210e-02 < Energy difference: -3.128443e-04 [a.u.] < Max gradient: 1.094379e-02 [a.u.] < Rms gradient: 3.741262e-03 [a.u.] > Energy difference: -2.742157e-04 [a.u.] > Max gradient: 1.380195e-01 [a.u.] > Rms gradient: 3.923723e-02 [a.u.] < GEDIIS coefficients contains negative value. > GEDIIS history is not sufficient. < Lowest eigenvalue of the augmented Hessian = -0.000306 < 2nd lowest eigenvalue of the augmented Hessian = 0.070907 < 3rd lowest eigenvalue of the augmented Hessian = 0.445111 < Calculated RFO step size = 0.042165 < Trust radius is 0.300000 < < actual energy change = -1.967718e-04 < expected energy change = -1.530912e-04 < actual/expected energy change = 1.285324 > Lowest eigenvalue of the augmented Hessian = -70.899863 > 2nd lowest eigenvalue of the augmented Hessian = -0.051664 > 3rd lowest eigenvalue of the augmented Hessian = 0.066707 > Calculated RFO step size = 480.197662 > Trust radius is 0.009375 > Scaling factor is increased to 5.634319e+04. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.203491 > 2nd lowest eigenvalue of the augmented Hessian = -0.000545 > 3rd lowest eigenvalue of the augmented Hessian = 0.000005 > Calculated RFO step size = 0.000018 > Trust radius is 0.009375 > > actual energy change = -5.461149e-08 > expected energy change = -3.612030e-06 > actual/expected energy change = 0.015119 < Atom coordinates: 0 C 2.509456e-02 9.560761e-02 -9.499799e-02 1.327947e-02 5.059337e-02 -5.027077e-02 < Atom coordinates: 1 C 2.868567e+00 3.796013e-02 -9.613444e-02 1.517980e+00 2.008764e-02 -5.087215e-02 < Atom coordinates: 2 H -7.028040e-01 2.030394e+00 -9.108190e-02 -3.719078e-01 1.074438e+00 -4.819846e-02 < Atom coordinates: 3 H -7.484448e-01 -8.503363e-01 -1.760130e+00 -3.960599e-01 -4.499786e-01 -9.314205e-01 < Atom coordinates: 4 H -7.474907e-01 -8.427734e-01 1.586330e+00 -3.955550e-01 -4.459764e-01 8.394495e-01 < Atom coordinates: 5 H 3.682265e+00 9.957974e-01 -1.736431e+00 1.948571e+00 5.269533e-01 -9.188797e-01 < Atom coordinates: 6 H 3.675934e+00 9.297352e-01 1.575241e+00 1.945220e+00 4.919947e-01 8.335817e-01 < Atom coordinates: 7 H 3.535247e+00 -1.908836e+00 -1.386863e-01 1.870772e+00 -1.010112e+00 -7.338963e-02 > Atom coordinates: 0 C 3.144503e-02 1.285917e-01 -9.346781e-02 1.663999e-02 6.804778e-02 -4.946103e-02 > Atom coordinates: 1 C 2.872748e+00 3.834616e-02 -1.005256e-01 1.520192e+00 2.029191e-02 -5.319587e-02 > Atom coordinates: 2 H -7.076328e-01 2.060219e+00 -5.779953e-02 -3.744632e-01 1.090221e+00 -3.058619e-02 > Atom coordinates: 3 H -6.688730e-01 -8.927433e-01 -1.746933e+00 -3.539523e-01 -4.724194e-01 -9.244373e-01 > Atom coordinates: 4 H -7.247776e-01 -8.553350e-01 1.575554e+00 -3.835358e-01 -4.526238e-01 8.337475e-01 > Atom coordinates: 5 H 3.682363e+00 9.888031e-01 -1.744882e+00 1.948623e+00 5.232521e-01 -9.233519e-01 > Atom coordinates: 6 H 3.636845e+00 9.607608e-01 1.578756e+00 1.924535e+00 5.084127e-01 8.354418e-01 > Atom coordinates: 7 H 3.466251e+00 -1.941093e+00 -1.665928e-01 1.834261e+00 -1.027182e+00 -8.815711e-02 < Center of Mass: 1.447291e+00 6.521772e-02 -9.527662e-02 7.658732e-01 3.451173e-02 -5.041821e-02 > Center of Mass: 1.451144e+00 7.742839e-02 -9.632351e-02 7.679124e-01 4.097334e-02 -5.097220e-02 < Center of Core: 1.447291e+00 6.521818e-02 -9.527670e-02 7.658732e-01 3.451197e-02 -5.041826e-02 > Center of Core: 1.451144e+00 7.743014e-02 -9.632370e-02 7.679126e-01 4.097426e-02 -5.097231e-02 < Energy of MO: 0 occ -1.292441e+00 -3.516939e+01 < Energy of MO: 1 occ -8.688024e-01 -2.364151e+01 < Energy of MO: 2 occ -5.593718e-01 -1.522140e+01 < Energy of MO: 3 occ -5.581261e-01 -1.518751e+01 < Energy of MO: 4 occ -5.080834e-01 -1.382576e+01 < Energy of MO: 5 occ -4.366594e-01 -1.188220e+01 < Energy of MO: 6 occ -4.354880e-01 -1.185033e+01 < Energy of MO: 7 unocc 1.372737e-01 3.735437e+00 < Energy of MO: 8 unocc 1.575652e-01 4.287602e+00 < Energy of MO: 9 unocc 1.637156e-01 4.454964e+00 < Energy of MO: 10 unocc 1.646141e-01 4.479413e+00 < Energy of MO: 11 unocc 1.847479e-01 5.027286e+00 < Energy of MO: 12 unocc 1.935864e-01 5.267795e+00 < Energy of MO: 13 unocc 1.943734e-01 5.289212e+00 > Energy of MO: 0 occ -1.294568e+00 -3.522726e+01 > Energy of MO: 1 occ -8.631222e-01 -2.348694e+01 > Energy of MO: 2 occ -5.657276e-01 -1.539436e+01 > Energy of MO: 3 occ -5.568178e-01 -1.515191e+01 > Energy of MO: 4 occ -5.043769e-01 -1.372490e+01 > Energy of MO: 5 occ -4.393160e-01 -1.195449e+01 > Energy of MO: 6 occ -4.336441e-01 -1.180015e+01 > Energy of MO: 7 unocc 1.385236e-01 3.769450e+00 > Energy of MO: 8 unocc 1.556149e-01 4.234531e+00 > Energy of MO: 9 unocc 1.630077e-01 4.435701e+00 > Energy of MO: 10 unocc 1.667778e-01 4.538292e+00 > Energy of MO: 11 unocc 1.820374e-01 4.953531e+00 > Energy of MO: 12 unocc 1.924375e-01 5.236532e+00 > Energy of MO: 13 unocc 1.959591e-01 5.332362e+00 < Electronic energy(SCF): -1.230250e+01 -3.347707e+02 > Electronic energy(SCF): -1.230178e+01 -3.347513e+02 < Core repulsion energy: 2.182098e+01 5.937837e+02 > Core repulsion energy: 2.184356e+01 5.943981e+02 < Total Dipole moment(SCF): -3.203188e-02 1.840856e-02 -9.984715e-04 3.695826e-02 -8.141693e-02 4.678990e-02 -2.537862e-03 9.393855e-02 > Total Dipole moment(SCF): -1.287100e-02 5.460727e-02 3.038770e-03 5.618585e-02 -3.271482e-02 1.387979e-01 7.723784e-03 1.428102e-01 < Electronic Dipole moment(SCF): -3.931605e-02 4.321044e-02 -5.584564e-03 5.868629e-02 -9.993145e-02 1.098300e-01 -1.419455e-02 1.491657e-01 > Electronic Dipole moment(SCF): 2.206238e-03 1.502663e-01 -7.622294e-03 1.504757e-01 5.607698e-03 3.819390e-01 -1.937394e-02 3.824711e-01 < Core Dipole moment: 7.284171e-03 -2.480188e-02 4.586093e-03 2.625309e-02 1.851452e-02 -6.304010e-02 1.165669e-02 6.672870e-02 > Core Dipole moment: -1.507724e-02 -9.565906e-02 1.066106e-02 9.742503e-02 -3.832252e-02 -2.431411e-01 2.709773e-02 2.476298e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560605e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571719e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476458e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.650900e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.590466e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.595427e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.616283e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.393705e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.618791e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.606441e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.092893e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.618191e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.393713e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.655556e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.779744e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.712219e-02 < Energy difference: -1.967718e-04 [a.u.] < Max gradient: 8.189068e-03 [a.u.] < Rms gradient: 2.765758e-03 [a.u.] > Energy difference: -5.461149e-08 [a.u.] > Max gradient: 1.468082e-01 [a.u.] > Rms gradient: 4.153877e-02 [a.u.] < GEDIIS history is not sufficient. > Taking GEDIIS step. < Lowest eigenvalue of the augmented Hessian = -0.000090 < 2nd lowest eigenvalue of the augmented Hessian = 0.072268 < 3rd lowest eigenvalue of the augmented Hessian = 0.376901 < Calculated RFO step size = 0.016380 < Trust radius is 0.300000 > Lowest eigenvalue of the augmented Hessian = -0.010719 > 2nd lowest eigenvalue of the augmented Hessian = 0.284182 > 3rd lowest eigenvalue of the augmented Hessian = 0.393847 > Calculated RFO step size = 0.133082 > Trust radius is 0.002344 > Scaling factor is increased to 6.245974e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.097424 > 2nd lowest eigenvalue of the augmented Hessian = 0.004802 > 3rd lowest eigenvalue of the augmented Hessian = 0.009329 > Calculated RFO step size = 0.014177 > Trust radius is 0.002344 > Scaling factor is increased to 4.155873e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.110520 > 2nd lowest eigenvalue of the augmented Hessian = 0.000722 > 3rd lowest eigenvalue of the augmented Hessian = 0.001408 > Calculated RFO step size = 0.002306 > Trust radius is 0.002344 > > actual energy change = -2.638438e-06 > expected energy change = -2.903003e-04 > actual/expected energy change = 0.009089 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 3.140457e-02 1.285257e-01 -9.358522e-02 1.661858e-02 6.801289e-02 -4.952317e-02 > Atom coordinates: 1 C 2.873631e+00 3.917732e-02 -1.003411e-01 1.520660e+00 2.073174e-02 -5.309825e-02 > Atom coordinates: 2 H -7.086873e-01 2.060279e+00 -5.787418e-02 -3.750212e-01 1.090253e+00 -3.062570e-02 > Atom coordinates: 3 H -6.697690e-01 -8.924867e-01 -1.747150e+00 -3.544265e-01 -4.722836e-01 -9.245520e-01 > Atom coordinates: 4 H -7.238413e-01 -8.553484e-01 1.575336e+00 -3.830403e-01 -4.526309e-01 8.336317e-01 > Atom coordinates: 5 H 3.682519e+00 9.879980e-01 -1.744699e+00 1.948705e+00 5.228260e-01 -9.232549e-01 > Atom coordinates: 6 H 3.636815e+00 9.605344e-01 1.578966e+00 1.924519e+00 5.082929e-01 8.355529e-01 > Atom coordinates: 7 H 3.466296e+00 -1.941130e+00 -1.665427e-01 1.834285e+00 -1.027202e+00 -8.813058e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.451453e+00 7.770840e-02 -9.629897e-02 7.680757e-01 4.112151e-02 -5.095922e-02 < actual energy change = -6.043489e-05 < expected energy change = -4.490882e-05 < actual/expected energy change = 1.345724 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.966455e-02 9.472739e-02 -9.313386e-02 1.040603e-02 5.012757e-02 -4.928432e-02 < Atom coordinates: 1 C 2.871632e+00 3.838593e-02 -9.557701e-02 1.519602e+00 2.031296e-02 -5.057717e-02 < Atom coordinates: 2 H -7.032372e-01 2.031036e+00 -9.327550e-02 -3.721371e-01 1.074778e+00 -4.935927e-02 < Atom coordinates: 3 H -7.554540e-01 -8.487721e-01 -1.761755e+00 -3.997690e-01 -4.491508e-01 -9.322806e-01 < Atom coordinates: 4 H -7.503269e-01 -8.425858e-01 1.586078e+00 -3.970559e-01 -4.458772e-01 8.393162e-01 < Atom coordinates: 5 H 3.682853e+00 9.980993e-01 -1.740745e+00 1.948882e+00 5.281714e-01 -9.211626e-01 < Atom coordinates: 6 H 3.678855e+00 9.298130e-01 1.579677e+00 1.946766e+00 4.920358e-01 8.359291e-01 < Atom coordinates: 7 H 3.544382e+00 -1.913154e+00 -1.371590e-01 1.875606e+00 -1.012398e+00 -7.258143e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446425e+00 6.505144e-02 -9.439053e-02 7.654153e-01 3.442374e-02 -4.994932e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446425e+00 6.505188e-02 -9.439052e-02 7.654151e-01 3.442397e-02 -4.994931e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.290228e+00 -3.510916e+01 < Energy of MO: 1 occ -8.689269e-01 -2.364489e+01 < Energy of MO: 2 occ -5.583779e-01 -1.519436e+01 < Energy of MO: 3 occ -5.577194e-01 -1.517644e+01 < Energy of MO: 4 occ -5.070459e-01 -1.379753e+01 < Energy of MO: 5 occ -4.369611e-01 -1.189041e+01 < Energy of MO: 6 occ -4.357998e-01 -1.185881e+01 < Energy of MO: 7 unocc 1.368648e-01 3.724310e+00 < Energy of MO: 8 unocc 1.573164e-01 4.280831e+00 < Energy of MO: 9 unocc 1.639715e-01 4.461928e+00 < Energy of MO: 10 unocc 1.644841e-01 4.475876e+00 < Energy of MO: 11 unocc 1.842503e-01 5.013747e+00 < Energy of MO: 12 unocc 1.934348e-01 5.263671e+00 < Energy of MO: 13 unocc 1.940290e-01 5.279840e+00 > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.451453e+00 7.771017e-02 -9.629916e-02 7.680758e-01 4.112245e-02 -5.095932e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294466e+00 -3.522448e+01 > Energy of MO: 1 occ -8.632199e-01 -2.348960e+01 > Energy of MO: 2 occ -5.656287e-01 -1.539166e+01 > Energy of MO: 3 occ -5.568523e-01 -1.515284e+01 > Energy of MO: 4 occ -5.042733e-01 -1.372208e+01 > Energy of MO: 5 occ -4.393270e-01 -1.195479e+01 > Energy of MO: 6 occ -4.337642e-01 -1.180342e+01 > Energy of MO: 7 unocc 1.384969e-01 3.768722e+00 > Energy of MO: 8 unocc 1.556187e-01 4.234634e+00 > Energy of MO: 9 unocc 1.630915e-01 4.437980e+00 > Energy of MO: 10 unocc 1.667728e-01 4.538154e+00 > Energy of MO: 11 unocc 1.819889e-01 4.952210e+00 > Energy of MO: 12 unocc 1.924991e-01 5.238210e+00 > Energy of MO: 13 unocc 1.959151e-01 5.331164e+00 < Electronic energy(SCF): -1.230256e+01 -3.347724e+02 > Electronic energy(SCF): -1.230179e+01 -3.347514e+02 < Core repulsion energy: 2.179297e+01 5.930216e+02 > Core repulsion energy: 2.184246e+01 5.943683e+02 < Total Dipole moment(SCF): -1.859257e-02 1.457951e-02 -2.995250e-03 2.381633e-02 -4.725762e-02 3.705743e-02 -7.613169e-03 6.053508e-02 > Total Dipole moment(SCF): -1.346183e-02 5.483582e-02 2.759782e-03 5.653145e-02 -3.421657e-02 1.393788e-01 7.014668e-03 1.436886e-01 < Electronic Dipole moment(SCF): -3.089898e-02 3.841647e-02 -2.439464e-03 4.936115e-02 -7.853738e-02 9.764494e-02 -6.200500e-03 1.254635e-01 > Electronic Dipole moment(SCF): 3.405698e-03 1.521197e-01 -7.758893e-03 1.523555e-01 8.656423e-03 3.866499e-01 -1.972114e-02 3.872493e-01 < Core Dipole moment: 1.230640e-02 -2.383696e-02 -5.557863e-04 2.683201e-02 3.127976e-02 -6.058751e-02 -1.412668e-03 6.820019e-02 > Core Dipole moment: -1.686753e-02 -9.728391e-02 1.051867e-02 9.929409e-02 -4.287300e-02 -2.472711e-01 2.673581e-02 2.523804e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.558773e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.573844e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.461988e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.641395e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.616367e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.606392e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.617068e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.382964e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.619427e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.605713e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.088657e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.618504e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.392052e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.658891e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.788427e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.704872e-02 < Energy difference: -6.043489e-05 [a.u.] < Max gradient: 3.320527e-03 [a.u.] < Rms gradient: 1.614915e-03 [a.u.] > Energy difference: -4.388542e-06 [a.u.] > Max gradient: 1.314709e-01 [a.u.] > Rms gradient: 3.793166e-02 [a.u.] < Lowest eigenvalue of the augmented Hessian = -0.000037 < 2nd lowest eigenvalue of the augmented Hessian = 0.074216 < 3rd lowest eigenvalue of the augmented Hessian = 0.302528 < Calculated RFO step size = 0.009571 < Trust radius is 0.300000 < < actual energy change = -2.504858e-05 < expected energy change = -1.847688e-05 < actual/expected energy change = 1.355671 > Lowest eigenvalue of the augmented Hessian = -0.000269 > 2nd lowest eigenvalue of the augmented Hessian = 0.301637 > 3rd lowest eigenvalue of the augmented Hessian = 0.472047 > Calculated RFO step size = 0.026957 > Trust radius is 0.000586 > Scaling factor is increased to 5.060711e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.007151 > 2nd lowest eigenvalue of the augmented Hessian = 0.007878 > 3rd lowest eigenvalue of the augmented Hessian = 0.012050 > Calculated RFO step size = 0.013273 > Trust radius is 0.000586 > Scaling factor is increased to 1.261014e+03. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.011168 > 2nd lowest eigenvalue of the augmented Hessian = 0.000328 > 3rd lowest eigenvalue of the augmented Hessian = 0.000620 > Calculated RFO step size = 0.000771 > Trust radius is 0.000586 > Scaling factor is increased to 1.825701e+03. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.011267 > 2nd lowest eigenvalue of the augmented Hessian = 0.000227 > 3rd lowest eigenvalue of the augmented Hessian = 0.000428 > Calculated RFO step size = 0.000537 > Trust radius is 0.000586 > > actual energy change = -6.128025e-06 > expected energy change = -6.049541e-06 > actual/expected energy change = 1.012974 < Atom coordinates: 0 C 1.796809e-02 9.557342e-02 -9.196916e-02 9.508304e-03 5.057528e-02 -4.866798e-02 < Atom coordinates: 1 C 2.872881e+00 3.781762e-02 -9.633046e-02 1.520263e+00 2.001222e-02 -5.097589e-02 < Atom coordinates: 2 H -7.042133e-01 2.032783e+00 -9.370997e-02 -3.726536e-01 1.075702e+00 -4.958918e-02 < Atom coordinates: 3 H -7.580075e-01 -8.490620e-01 -1.761699e+00 -4.011203e-01 -4.493042e-01 -9.322511e-01 < Atom coordinates: 4 H -7.512792e-01 -8.425917e-01 1.584188e+00 -3.975598e-01 -4.458803e-01 8.383160e-01 < Atom coordinates: 5 H 3.681713e+00 9.988815e-01 -1.742955e+00 1.948278e+00 5.285853e-01 -9.223319e-01 < Atom coordinates: 6 H 3.680074e+00 9.315275e-01 1.583716e+00 1.947411e+00 4.929431e-01 8.380664e-01 < Atom coordinates: 7 H 3.549232e+00 -1.917380e+00 -1.371308e-01 1.878173e+00 -1.014634e+00 -7.256648e-02 > Atom coordinates: 0 C 3.134218e-02 1.283121e-01 -9.343365e-02 1.658557e-02 6.789984e-02 -4.944296e-02 > Atom coordinates: 1 C 2.873471e+00 3.919525e-02 -1.003389e-01 1.520575e+00 2.074123e-02 -5.309708e-02 > Atom coordinates: 2 H -7.087020e-01 2.060221e+00 -5.796352e-02 -3.750289e-01 1.090222e+00 -3.067297e-02 > Atom coordinates: 3 H -6.699342e-01 -8.923275e-01 -1.747208e+00 -3.545139e-01 -4.721994e-01 -9.245825e-01 > Atom coordinates: 4 H -7.238497e-01 -8.552378e-01 1.575244e+00 -3.830448e-01 -4.525723e-01 8.335834e-01 > Atom coordinates: 5 H 3.682540e+00 9.879921e-01 -1.744761e+00 1.948716e+00 5.228229e-01 -9.232880e-01 > Atom coordinates: 6 H 3.636972e+00 9.604684e-01 1.579034e+00 1.924603e+00 5.082580e-01 8.355887e-01 > Atom coordinates: 7 H 3.466528e+00 -1.941074e+00 -1.664633e-01 1.834408e+00 -1.027172e+00 -8.808858e-02 < Center of Mass: 1.446262e+00 6.515306e-02 -9.424005e-02 7.653287e-01 3.447752e-02 -4.986968e-02 > Center of Mass: 1.451371e+00 7.763679e-02 -9.624270e-02 7.680326e-01 4.108362e-02 -5.092944e-02 < Center of Core: 1.446261e+00 6.515351e-02 -9.424002e-02 7.653286e-01 3.447775e-02 -4.986967e-02 > Center of Core: 1.451372e+00 7.763856e-02 -9.624288e-02 7.680327e-01 4.108455e-02 -5.092954e-02 < Energy of MO: 0 occ -1.289118e+00 -3.507897e+01 < Energy of MO: 1 occ -8.687065e-01 -2.363890e+01 < Energy of MO: 2 occ -5.578910e-01 -1.518111e+01 < Energy of MO: 3 occ -5.575407e-01 -1.517158e+01 < Energy of MO: 4 occ -5.066259e-01 -1.378610e+01 < Energy of MO: 5 occ -4.369254e-01 -1.188944e+01 < Energy of MO: 6 occ -4.358953e-01 -1.186141e+01 < Energy of MO: 7 unocc 1.367004e-01 3.719838e+00 < Energy of MO: 8 unocc 1.571329e-01 4.275839e+00 < Energy of MO: 9 unocc 1.640656e-01 4.464489e+00 < Energy of MO: 10 unocc 1.642482e-01 4.469457e+00 < Energy of MO: 11 unocc 1.840282e-01 5.007701e+00 < Energy of MO: 12 unocc 1.933561e-01 5.261531e+00 < Energy of MO: 13 unocc 1.937864e-01 5.273239e+00 > Energy of MO: 0 occ -1.294468e+00 -3.522454e+01 > Energy of MO: 1 occ -8.632271e-01 -2.348979e+01 > Energy of MO: 2 occ -5.655996e-01 -1.539087e+01 > Energy of MO: 3 occ -5.568696e-01 -1.515331e+01 > Energy of MO: 4 occ -5.042996e-01 -1.372280e+01 > Energy of MO: 5 occ -4.392967e-01 -1.195397e+01 > Energy of MO: 6 occ -4.337752e-01 -1.180372e+01 > Energy of MO: 7 unocc 1.384962e-01 3.768703e+00 > Energy of MO: 8 unocc 1.556255e-01 4.234819e+00 > Energy of MO: 9 unocc 1.630979e-01 4.438155e+00 > Energy of MO: 10 unocc 1.667499e-01 4.537533e+00 > Energy of MO: 11 unocc 1.820067e-01 4.952695e+00 > Energy of MO: 12 unocc 1.925117e-01 5.238551e+00 > Energy of MO: 13 unocc 1.958978e-01 5.330692e+00 < Electronic energy(SCF): -1.230259e+01 -3.347731e+02 > Electronic energy(SCF): -1.230180e+01 -3.347516e+02 < Core repulsion energy: 2.177841e+01 5.926253e+02 > Core repulsion energy: 2.184248e+01 5.943688e+02 < Total Dipole moment(SCF): -6.998606e-03 1.379354e-02 -2.581753e-03 1.568144e-02 -1.778868e-02 3.505968e-02 -6.562163e-03 3.985825e-02 > Total Dipole moment(SCF): -1.312263e-02 5.488966e-02 2.669272e-03 5.649959e-02 -3.335442e-02 1.395156e-01 6.784613e-03 1.436077e-01 < Electronic Dipole moment(SCF): -2.025374e-02 3.822020e-02 -1.152734e-03 4.327039e-02 -5.147988e-02 9.714608e-02 -2.929959e-03 1.099824e-01 > Electronic Dipole moment(SCF): 3.272043e-03 1.517580e-01 -7.522869e-03 1.519796e-01 8.316704e-03 3.857305e-01 -1.912123e-02 3.862937e-01 < Core Dipole moment: 1.325513e-02 -2.442666e-02 -1.429019e-03 2.782809e-02 3.369120e-02 -6.208640e-02 -3.632204e-03 7.073196e-02 > Core Dipole moment: -1.639468e-02 -9.686837e-02 1.019214e-02 9.877321e-02 -4.167112e-02 -2.462149e-01 2.590584e-02 2.510565e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559126e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574281e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.476279e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.620859e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.617006e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.613345e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.612087e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.394503e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.619066e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.605752e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.086009e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.618068e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.394448e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.659247e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.787731e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.702674e-02 < Energy difference: -2.504858e-05 [a.u.] < Max gradient: 2.185597e-03 [a.u.] < Rms gradient: 1.128586e-03 [a.u.] > Energy difference: -6.128025e-06 [a.u.] > Max gradient: 4.931948e-03 [a.u.] > Rms gradient: 2.398595e-03 [a.u.] < Lowest eigenvalue of the augmented Hessian = -0.000020 < 2nd lowest eigenvalue of the augmented Hessian = 0.073644 < 3rd lowest eigenvalue of the augmented Hessian = 0.245777 < Calculated RFO step size = 0.007198 < Trust radius is 0.300000 > Lowest eigenvalue of the augmented Hessian = -0.000549 > 2nd lowest eigenvalue of the augmented Hessian = 0.210296 > 3rd lowest eigenvalue of the augmented Hessian = 0.397537 > Calculated RFO step size = 0.050296 > Trust radius is 0.001172 > Scaling factor is increased to 4.721087e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.008946 > 2nd lowest eigenvalue of the augmented Hessian = 0.008251 > 3rd lowest eigenvalue of the augmented Hessian = 0.012251 > Calculated RFO step size = 0.017004 > Trust radius is 0.001172 > Scaling factor is increased to 7.535548e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.011145 > 2nd lowest eigenvalue of the augmented Hessian = 0.000520 > 3rd lowest eigenvalue of the augmented Hessian = 0.000973 > Calculated RFO step size = 0.001304 > Trust radius is 0.001172 > Scaling factor is increased to 9.225369e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.011181 > 2nd lowest eigenvalue of the augmented Hessian = 0.000425 > 3rd lowest eigenvalue of the augmented Hessian = 0.000795 > Calculated RFO step size = 0.001068 > Trust radius is 0.001172 > > actual energy change = -1.195236e-05 > expected energy change = -1.194799e-05 > actual/expected energy change = 1.000366 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 3.121154e-02 1.278890e-01 -9.313683e-02 1.651643e-02 6.767592e-02 -4.928589e-02 > Atom coordinates: 1 C 2.873162e+00 3.923383e-02 -1.003439e-01 1.520412e+00 2.076165e-02 -5.309970e-02 > Atom coordinates: 2 H -7.087421e-01 2.060104e+00 -5.814368e-02 -3.750501e-01 1.090160e+00 -3.076831e-02 > Atom coordinates: 3 H -6.702587e-01 -8.919985e-01 -1.747326e+00 -3.546856e-01 -4.720253e-01 -9.246449e-01 > Atom coordinates: 4 H -7.238711e-01 -8.550236e-01 1.575080e+00 -3.830561e-01 -4.524590e-01 8.334966e-01 > Atom coordinates: 5 H 3.682590e+00 9.879846e-01 -1.744895e+00 1.948742e+00 5.228189e-01 -9.233586e-01 > Atom coordinates: 6 H 3.637281e+00 9.603284e-01 1.579168e+00 1.924766e+00 5.081839e-01 8.356596e-01 > Atom coordinates: 7 H 3.466996e+00 -1.940968e+00 -1.662936e-01 1.834655e+00 -1.027116e+00 -8.799880e-02 < actual energy change = -1.476561e-05 < expected energy change = -9.903022e-06 < actual/expected energy change = 1.491021 < | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Atom coordinates: 0 C 1.867946e-02 9.659537e-02 -9.161138e-02 9.884742e-03 5.111607e-02 -4.847865e-02 < Atom coordinates: 1 C 2.873629e+00 3.662663e-02 -9.722712e-02 1.520659e+00 1.938198e-02 -5.145038e-02 < Atom coordinates: 2 H -7.052615e-01 2.034296e+00 -9.375655e-02 -3.732083e-01 1.076503e+00 -4.961383e-02 < Atom coordinates: 3 H -7.596970e-01 -8.491190e-01 -1.761014e+00 -4.020143e-01 -4.493344e-01 -9.318882e-01 < Atom coordinates: 4 H -7.521916e-01 -8.425034e-01 1.582308e+00 -3.980426e-01 -4.458336e-01 8.373212e-01 < Atom coordinates: 5 H 3.679676e+00 9.987614e-01 -1.743987e+00 1.947201e+00 5.285218e-01 -9.228782e-01 < Atom coordinates: 6 H 3.680331e+00 9.326987e-01 1.586535e+00 1.947547e+00 4.935629e-01 8.395583e-01 < Atom coordinates: 7 H 3.553202e+00 -1.919807e+00 -1.371379e-01 1.880273e+00 -1.015918e+00 -7.257026e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Mass: 1.446796e+00 6.509121e-02 -9.443723e-02 7.656113e-01 3.444478e-02 -4.997403e-02 < < | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | < Center of Core: 1.446795e+00 6.509165e-02 -9.443723e-02 7.656112e-01 3.444502e-02 -4.997403e-02 < < | i-th | occ/unocc | e[a.u.] | e[eV] | < Energy of MO: 0 occ -1.288666e+00 -3.506666e+01 < Energy of MO: 1 occ -8.685071e-01 -2.363347e+01 < Energy of MO: 2 occ -5.576634e-01 -1.517492e+01 < Energy of MO: 3 occ -5.574443e-01 -1.516895e+01 < Energy of MO: 4 occ -5.066297e-01 -1.378621e+01 < Energy of MO: 5 occ -4.367594e-01 -1.188492e+01 < Energy of MO: 6 occ -4.358604e-01 -1.186046e+01 < Energy of MO: 7 unocc 1.366478e-01 3.718405e+00 < Energy of MO: 8 unocc 1.570522e-01 4.273643e+00 < Energy of MO: 9 unocc 1.640006e-01 4.462719e+00 < Energy of MO: 10 unocc 1.640631e-01 4.464420e+00 < Energy of MO: 11 unocc 1.840264e-01 5.007653e+00 < Energy of MO: 12 unocc 1.932818e-01 5.259508e+00 < Energy of MO: 13 unocc 1.936683e-01 5.270024e+00 > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.451210e+00 7.749607e-02 -9.613590e-02 7.679474e-01 4.100915e-02 -5.087293e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.451211e+00 7.749782e-02 -9.613607e-02 7.679475e-01 4.101008e-02 -5.087302e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294469e+00 -3.522457e+01 > Energy of MO: 1 occ -8.632416e-01 -2.349019e+01 > Energy of MO: 2 occ -5.655403e-01 -1.538926e+01 > Energy of MO: 3 occ -5.569039e-01 -1.515425e+01 > Energy of MO: 4 occ -5.043498e-01 -1.372417e+01 > Energy of MO: 5 occ -4.392368e-01 -1.195234e+01 > Energy of MO: 6 occ -4.337984e-01 -1.180435e+01 > Energy of MO: 7 unocc 1.384939e-01 3.768641e+00 > Energy of MO: 8 unocc 1.556383e-01 4.235169e+00 > Energy of MO: 9 unocc 1.631107e-01 4.438503e+00 > Energy of MO: 10 unocc 1.667049e-01 4.536307e+00 > Energy of MO: 11 unocc 1.820409e-01 4.953625e+00 > Energy of MO: 12 unocc 1.925364e-01 5.239225e+00 > Energy of MO: 13 unocc 1.958628e-01 5.329741e+00 < Electronic energy(SCF): -1.230260e+01 -3.347735e+02 > Electronic energy(SCF): -1.230181e+01 -3.347519e+02 < Core repulsion energy: 2.177214e+01 5.924550e+02 > Core repulsion energy: 2.184247e+01 5.943686e+02 < Total Dipole moment(SCF): -1.016516e-05 1.372784e-02 -1.345887e-03 1.379366e-02 -2.583728e-05 3.489269e-02 -3.420905e-03 3.505999e-02 > Total Dipole moment(SCF): -1.247138e-02 5.497351e-02 2.495013e-03 5.642559e-02 -3.169908e-02 1.397288e-01 6.341692e-03 1.434196e-01 < Electronic Dipole moment(SCF): -1.016726e-02 3.779556e-02 -1.061109e-03 3.915359e-02 -2.584259e-02 9.606676e-02 -2.697070e-03 9.951852e-02 > Electronic Dipole moment(SCF): 2.989299e-03 1.510253e-01 -7.077384e-03 1.512206e-01 7.598043e-03 3.838681e-01 -1.798892e-02 3.843645e-01 < Core Dipole moment: 1.015709e-02 -2.406773e-02 -2.847788e-04 2.612476e-02 2.581675e-02 -6.117407e-02 -7.238357e-04 6.640253e-02 > Core Dipole moment: -1.546068e-02 -9.605179e-02 9.572397e-03 9.775791e-02 -3.929713e-02 -2.441393e-01 2.433061e-02 2.484759e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560471e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.571992e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.489719e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.599083e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.604104e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.615312e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.604960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.411458e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.618286e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.605835e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.080529e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.617052e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.399505e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.659902e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.785703e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.698526e-02 < Energy difference: -1.476561e-05 [a.u.] < Max gradient: 2.540788e-03 [a.u.] < Rms gradient: 9.198483e-04 [a.u.] > Energy difference: -1.195236e-05 [a.u.] > Max gradient: 4.912469e-03 [a.u.] > Rms gradient: 2.367854e-03 [a.u.] < Lowest eigenvalue of the augmented Hessian = -0.000022 < 2nd lowest eigenvalue of the augmented Hessian = 0.070070 < 3rd lowest eigenvalue of the augmented Hessian = 0.185482 < Calculated RFO step size = 0.009828 < Trust radius is 0.300000 < < actual energy change = -1.623468e-05 < expected energy change = -1.118768e-05 < actual/expected energy change = 1.451121 > Lowest eigenvalue of the augmented Hessian = -0.000535 > 2nd lowest eigenvalue of the augmented Hessian = 0.206505 > 3rd lowest eigenvalue of the augmented Hessian = 0.397788 > Calculated RFO step size = 0.050195 > Trust radius is 0.002344 > Scaling factor is increased to 2.355796e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.007092 > 2nd lowest eigenvalue of the augmented Hessian = 0.014959 > 3rd lowest eigenvalue of the augmented Hessian = 0.017392 > Calculated RFO step size = 0.027965 > Trust radius is 0.002344 > Scaling factor is increased to 3.091991e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.010591 > 2nd lowest eigenvalue of the augmented Hessian = 0.001269 > 3rd lowest eigenvalue of the augmented Hessian = 0.002382 > Calculated RFO step size = 0.003111 > Trust radius is 0.002344 > Scaling factor is increased to 4.514170e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.010723 > 2nd lowest eigenvalue of the augmented Hessian = 0.000869 > 3rd lowest eigenvalue of the augmented Hessian = 0.001633 > Calculated RFO step size = 0.002155 > Trust radius is 0.002344 > > actual energy change = -2.312889e-05 > expected energy change = -2.312014e-05 > actual/expected energy change = 1.000379 < Atom coordinates: 0 C 2.101641e-02 9.793871e-02 -9.162995e-02 1.112141e-02 5.182693e-02 -4.848848e-02 < Atom coordinates: 1 C 2.874850e+00 3.439247e-02 -9.812021e-02 1.521305e+00 1.819971e-02 -5.192298e-02 < Atom coordinates: 2 H -7.065176e-01 2.035864e+00 -9.379791e-02 -3.738730e-01 1.077333e+00 -4.963571e-02 < Atom coordinates: 3 H -7.622783e-01 -8.484090e-01 -1.759640e+00 -4.033803e-01 -4.489587e-01 -9.311615e-01 < Atom coordinates: 4 H -7.540470e-01 -8.422219e-01 1.579883e+00 -3.990245e-01 -4.456846e-01 8.360380e-01 < Atom coordinates: 5 H 3.676276e+00 9.980596e-01 -1.744910e+00 1.945402e+00 5.281504e-01 -9.233667e-01 < Atom coordinates: 6 H 3.679752e+00 9.332109e-01 1.589048e+00 1.947241e+00 4.938339e-01 8.408878e-01 < Atom coordinates: 7 H 3.559316e+00 -1.921285e+00 -1.367225e-01 1.883509e+00 -1.016700e+00 -7.235042e-02 > Atom coordinates: 0 C 3.093629e-02 1.270721e-01 -9.258112e-02 1.637078e-02 6.724368e-02 -4.899182e-02 > Atom coordinates: 1 C 2.872543e+00 3.930200e-02 -1.003495e-01 1.520084e+00 2.079772e-02 -5.310267e-02 > Atom coordinates: 2 H -7.088379e-01 2.059841e+00 -5.851677e-02 -3.751008e-01 1.090021e+00 -3.096574e-02 > Atom coordinates: 3 H -6.709139e-01 -8.913087e-01 -1.747568e+00 -3.550323e-01 -4.716602e-01 -9.247732e-01 > Atom coordinates: 4 H -7.239229e-01 -8.546038e-01 1.574794e+00 -3.830835e-01 -4.522368e-01 8.333452e-01 > Atom coordinates: 5 H 3.682681e+00 9.879620e-01 -1.745159e+00 1.948791e+00 5.228069e-01 -9.234985e-01 > Atom coordinates: 6 H 3.637918e+00 9.600213e-01 1.579426e+00 1.925103e+00 5.080214e-01 8.357963e-01 > Atom coordinates: 7 H 3.467964e+00 -1.940736e+00 -1.659360e-01 1.835167e+00 -1.026993e+00 -8.780957e-02 < Center of Mass: 1.448098e+00 6.476524e-02 -9.477082e-02 7.663002e-01 3.427229e-02 -5.015056e-02 > Center of Mass: 1.450883e+00 7.722213e-02 -9.593461e-02 7.677744e-01 4.086419e-02 -5.076641e-02 < Center of Core: 1.448097e+00 6.476565e-02 -9.477085e-02 7.663002e-01 3.427250e-02 -5.015057e-02 > Center of Core: 1.450884e+00 7.722385e-02 -9.593476e-02 7.677745e-01 4.086510e-02 -5.076649e-02 < Energy of MO: 0 occ -1.288425e+00 -3.506011e+01 < Energy of MO: 1 occ -8.683982e-01 -2.363051e+01 < Energy of MO: 2 occ -5.575681e-01 -1.517232e+01 < Energy of MO: 3 occ -5.572565e-01 -1.516384e+01 < Energy of MO: 4 occ -5.068605e-01 -1.379249e+01 < Energy of MO: 5 occ -4.365241e-01 -1.187852e+01 < Energy of MO: 6 occ -4.357696e-01 -1.185799e+01 < Energy of MO: 7 unocc 1.366182e-01 3.717599e+00 < Energy of MO: 8 unocc 1.570360e-01 4.273200e+00 < Energy of MO: 9 unocc 1.637306e-01 4.455373e+00 < Energy of MO: 10 unocc 1.640078e-01 4.462916e+00 < Energy of MO: 11 unocc 1.841556e-01 5.011168e+00 < Energy of MO: 12 unocc 1.931848e-01 5.256869e+00 < Energy of MO: 13 unocc 1.936063e-01 5.268339e+00 > Energy of MO: 0 occ -1.294469e+00 -3.522458e+01 > Energy of MO: 1 occ -8.632743e-01 -2.349108e+01 > Energy of MO: 2 occ -5.654215e-01 -1.538602e+01 > Energy of MO: 3 occ -5.569708e-01 -1.515607e+01 > Energy of MO: 4 occ -5.044492e-01 -1.372687e+01 > Energy of MO: 5 occ -4.391201e-01 -1.194916e+01 > Energy of MO: 6 occ -4.338439e-01 -1.180559e+01 > Energy of MO: 7 unocc 1.384885e-01 3.768495e+00 > Energy of MO: 8 unocc 1.556645e-01 4.235882e+00 > Energy of MO: 9 unocc 1.631348e-01 4.439159e+00 > Energy of MO: 10 unocc 1.666177e-01 4.533934e+00 > Energy of MO: 11 unocc 1.821084e-01 4.955462e+00 > Energy of MO: 12 unocc 1.925844e-01 5.240530e+00 > Energy of MO: 13 unocc 1.957956e-01 5.327912e+00 < Electronic energy(SCF): -1.230262e+01 -3.347739e+02 > Electronic energy(SCF): -1.230183e+01 -3.347525e+02 < Core repulsion energy: 2.176860e+01 5.923586e+02 > Core repulsion energy: 2.184244e+01 5.943678e+02 < Total Dipole moment(SCF): 5.610107e-03 1.349741e-02 2.251012e-04 1.461862e-02 1.425947e-02 3.430700e-02 5.721504e-04 3.715683e-02 > Total Dipole moment(SCF): -1.121993e-02 5.510800e-02 2.176629e-03 5.628069e-02 -2.851822e-02 1.400706e-01 5.532439e-03 1.430513e-01 < Electronic Dipole moment(SCF): 3.007714e-03 3.567359e-02 -1.425909e-03 3.582855e-02 7.644848e-03 9.067325e-02 -3.624300e-03 9.106711e-02 > Electronic Dipole moment(SCF): 2.343538e-03 1.495701e-01 -6.227695e-03 1.497181e-01 5.956681e-03 3.801694e-01 -1.582922e-02 3.805454e-01 < Core Dipole moment: 2.602393e-03 -2.217618e-02 1.651010e-03 2.238931e-02 6.614625e-03 -5.636625e-02 4.196450e-03 5.690797e-02 > Core Dipole moment: -1.356347e-02 -9.446213e-02 8.404323e-03 9.580028e-02 -3.447490e-02 -2.400988e-01 2.136166e-02 2.435001e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562943e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.566471e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.503232e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.568363e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.577842e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.612936e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.594128e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.437638e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.616718e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.606004e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069882e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.615243e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.409155e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.660989e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.781604e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.690342e-02 < Energy difference: -1.623468e-05 [a.u.] < Max gradient: 2.432440e-03 [a.u.] < Rms gradient: 8.323430e-04 [a.u.] > Energy difference: -2.312889e-05 [a.u.] > Max gradient: 4.874235e-03 [a.u.] > Rms gradient: 2.308875e-03 [a.u.] < Lowest eigenvalue of the augmented Hessian = -0.000021 < 2nd lowest eigenvalue of the augmented Hessian = 0.062034 < 3rd lowest eigenvalue of the augmented Hessian = 0.149565 < Calculated RFO step size = 0.011292 < Trust radius is 0.300000 < < actual energy change = -1.485371e-05 < expected energy change = -1.031097e-05 < actual/expected energy change = 1.440574 > Lowest eigenvalue of the augmented Hessian = -0.000516 > 2nd lowest eigenvalue of the augmented Hessian = 0.195722 > 3rd lowest eigenvalue of the augmented Hessian = 0.396962 > Calculated RFO step size = 0.050851 > Trust radius is 0.004687 > Scaling factor is increased to 1.193314e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.004800 > 2nd lowest eigenvalue of the augmented Hessian = 0.020968 > 3rd lowest eigenvalue of the augmented Hessian = 0.033339 > Calculated RFO step size = 0.039486 > Trust radius is 0.004687 > Scaling factor is increased to 1.105730e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.009420 > 2nd lowest eigenvalue of the augmented Hessian = 0.003549 > 3rd lowest eigenvalue of the augmented Hessian = 0.006679 > Calculated RFO step size = 0.008210 > Trust radius is 0.004687 > Scaling factor is increased to 2.130342e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.009878 > 2nd lowest eigenvalue of the augmented Hessian = 0.001843 > 3rd lowest eigenvalue of the augmented Hessian = 0.003517 > Calculated RFO step size = 0.004453 > Trust radius is 0.004687 > > actual energy change = -4.411063e-05 > expected energy change = -4.404517e-05 > actual/expected energy change = 1.001486 < Atom coordinates: 0 C 2.388239e-02 9.932288e-02 -9.189217e-02 1.263802e-02 5.255940e-02 -4.862724e-02 < Atom coordinates: 1 C 2.876440e+00 3.153110e-02 -9.845487e-02 1.522147e+00 1.668554e-02 -5.210007e-02 < Atom coordinates: 2 H -7.072961e-01 2.036926e+00 -9.382042e-02 -3.742850e-01 1.077895e+00 -4.964763e-02 < Atom coordinates: 3 H -7.652315e-01 -8.468534e-01 -1.757747e+00 -4.049431e-01 -4.481355e-01 -9.301598e-01 < Atom coordinates: 4 H -7.566392e-01 -8.417882e-01 1.577412e+00 -4.003962e-01 -4.454551e-01 8.347304e-01 < Atom coordinates: 5 H 3.672421e+00 9.970316e-01 -1.745721e+00 1.943361e+00 5.276064e-01 -9.237956e-01 < Atom coordinates: 6 H 3.678052e+00 9.325862e-01 1.590122e+00 1.946341e+00 4.935033e-01 8.414564e-01 < Atom coordinates: 7 H 3.566739e+00 -1.921207e+00 -1.357891e-01 1.887437e+00 -1.016659e+00 -7.185648e-02 > Atom coordinates: 0 C 3.033340e-02 1.255160e-01 -9.160478e-02 1.605175e-02 6.642023e-02 -4.847516e-02 > Atom coordinates: 1 C 2.871282e+00 3.940627e-02 -1.003380e-01 1.519417e+00 2.085290e-02 -5.309656e-02 > Atom coordinates: 2 H -7.090859e-01 2.059205e+00 -5.931282e-02 -3.752321e-01 1.089684e+00 -3.138699e-02 > Atom coordinates: 3 H -6.722580e-01 -8.898017e-01 -1.748085e+00 -3.557436e-01 -4.708628e-01 -9.250466e-01 > Atom coordinates: 4 H -7.240746e-01 -8.537818e-01 1.574374e+00 -3.831638e-01 -4.518019e-01 8.331228e-01 > Atom coordinates: 5 H 3.682843e+00 9.878881e-01 -1.745676e+00 1.948877e+00 5.227679e-01 -9.237719e-01 > Atom coordinates: 6 H 3.639282e+00 9.592981e-01 1.579902e+00 1.925825e+00 5.076387e-01 8.360483e-01 > Atom coordinates: 7 H 3.470045e+00 -1.940180e+00 -1.651503e-01 1.836269e+00 -1.026699e+00 -8.739376e-02 < Center of Mass: 1.449728e+00 6.422471e-02 -9.498923e-02 7.671630e-01 3.398625e-02 -5.026614e-02 > Center of Mass: 1.450201e+00 7.669088e-02 -9.557313e-02 7.674134e-01 4.058307e-02 -5.057512e-02 < Center of Core: 1.449728e+00 6.422506e-02 -9.498929e-02 7.671631e-01 3.398644e-02 -5.026616e-02 > Center of Core: 1.450201e+00 7.669255e-02 -9.557324e-02 7.674135e-01 4.058395e-02 -5.057518e-02 < Energy of MO: 0 occ -1.288432e+00 -3.506030e+01 < Energy of MO: 1 occ -8.685126e-01 -2.363362e+01 < Energy of MO: 2 occ -5.575415e-01 -1.517160e+01 < Energy of MO: 3 occ -5.571004e-01 -1.515960e+01 < Energy of MO: 4 occ -5.071787e-01 -1.380115e+01 < Energy of MO: 5 occ -4.363317e-01 -1.187329e+01 < Energy of MO: 6 occ -4.357216e-01 -1.185668e+01 < Energy of MO: 7 unocc 1.366010e-01 3.717132e+00 < Energy of MO: 8 unocc 1.571050e-01 4.275079e+00 < Energy of MO: 9 unocc 1.635748e-01 4.451131e+00 < Energy of MO: 10 unocc 1.639449e-01 4.461204e+00 < Energy of MO: 11 unocc 1.843473e-01 5.016385e+00 < Energy of MO: 12 unocc 1.931575e-01 5.256125e+00 < Energy of MO: 13 unocc 1.935784e-01 5.267579e+00 > Energy of MO: 0 occ -1.294466e+00 -3.522450e+01 > Energy of MO: 1 occ -8.633536e-01 -2.349324e+01 > Energy of MO: 2 occ -5.651820e-01 -1.537951e+01 > Energy of MO: 3 occ -5.570993e-01 -1.515956e+01 > Energy of MO: 4 occ -5.046496e-01 -1.373232e+01 > Energy of MO: 5 occ -4.388951e-01 -1.194304e+01 > Energy of MO: 6 occ -4.339315e-01 -1.180797e+01 > Energy of MO: 7 unocc 1.384742e-01 3.768105e+00 > Energy of MO: 8 unocc 1.557197e-01 4.237383e+00 > Energy of MO: 9 unocc 1.631763e-01 4.440289e+00 > Energy of MO: 10 unocc 1.664511e-01 4.529402e+00 > Energy of MO: 11 unocc 1.822430e-01 4.959125e+00 > Energy of MO: 12 unocc 1.926743e-01 5.242978e+00 > Energy of MO: 13 unocc 1.956696e-01 5.324484e+00 < Electronic energy(SCF): -1.230263e+01 -3.347743e+02 > Electronic energy(SCF): -1.230187e+01 -3.347537e+02 < Core repulsion energy: 2.176857e+01 5.923577e+02 > Core repulsion energy: 2.184234e+01 5.943652e+02 < Total Dipole moment(SCF): 8.411925e-03 1.276433e-02 1.106425e-03 1.532686e-02 2.138099e-02 3.244369e-02 2.812254e-03 3.895701e-02 > Total Dipole moment(SCF): -8.944601e-03 5.524392e-02 1.663175e-03 5.598806e-02 -2.273491e-02 1.404161e-01 4.227371e-03 1.423075e-01 < Electronic Dipole moment(SCF): 1.527159e-02 3.180386e-02 -1.811992e-03 3.532691e-02 3.881651e-02 8.083737e-02 -4.605626e-03 8.979206e-02 > Electronic Dipole moment(SCF): 6.603302e-04 1.466233e-01 -4.643508e-03 1.466983e-01 1.678392e-03 3.726793e-01 -1.180262e-02 3.728699e-01 < Core Dipole moment: -6.859661e-03 -1.903953e-02 2.918418e-03 2.044691e-02 -1.743552e-02 -4.839368e-02 7.417880e-03 5.197086e-02 > Core Dipole moment: -9.604931e-03 -9.137937e-02 6.306683e-03 9.209896e-02 -2.441330e-02 -2.322633e-01 1.602999e-02 2.340923e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565658e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.559508e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.515012e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.536529e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.545706e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.604853e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.582221e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.467347e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.613348e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.606309e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.048159e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.612196e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.427915e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662172e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.772804e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.673326e-02 < Energy difference: -1.485371e-05 [a.u.] < Max gradient: 1.931642e-03 [a.u.] < Rms gradient: 7.953399e-04 [a.u.] > Energy difference: -4.411063e-05 [a.u.] > Max gradient: 4.796279e-03 [a.u.] > Rms gradient: 2.201591e-03 [a.u.] < Lowest eigenvalue of the augmented Hessian = -0.000017 < 2nd lowest eigenvalue of the augmented Hessian = 0.053875 < 3rd lowest eigenvalue of the augmented Hessian = 0.134921 < Calculated RFO step size = 0.010867 < Trust radius is 0.300000 < < actual energy change = -1.165772e-05 < expected energy change = -8.437354e-06 < actual/expected energy change = 1.381680 > Lowest eigenvalue of the augmented Hessian = -1.246320 > 2nd lowest eigenvalue of the augmented Hessian = -0.000054 > 3rd lowest eigenvalue of the augmented Hessian = 0.272166 > Calculated RFO step size = 115.335737 > Trust radius is 0.009375 > Scaling factor is increased to 1.353273e+04. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.012726 > 2nd lowest eigenvalue of the augmented Hessian = -0.000009 > 3rd lowest eigenvalue of the augmented Hessian = 0.000034 > Calculated RFO step size = 0.000074 > Trust radius is 0.009375 > > actual energy change = -6.689516e-07 > expected energy change = -9.418383e-07 > actual/expected energy change = 0.710262 < Atom coordinates: 0 C 2.588151e-02 1.005273e-01 -9.217069e-02 1.369591e-02 5.319678e-02 -4.877463e-02 < Atom coordinates: 1 C 2.877822e+00 2.873394e-02 -9.807239e-02 1.522878e+00 1.520535e-02 -5.189767e-02 < Atom coordinates: 2 H -7.070435e-01 2.037352e+00 -9.372184e-02 -3.741513e-01 1.078120e+00 -4.959546e-02 < Atom coordinates: 3 H -7.676088e-01 -8.449305e-01 -1.755671e+00 -4.062011e-01 -4.471179e-01 -9.290608e-01 < Atom coordinates: 4 H -7.592665e-01 -8.413460e-01 1.575288e+00 -4.017865e-01 -4.452211e-01 8.336065e-01 < Atom coordinates: 5 H 3.669124e+00 9.960488e-01 -1.746369e+00 1.941617e+00 5.270863e-01 -9.241389e-01 < Atom coordinates: 6 H 3.675462e+00 9.311284e-01 1.589439e+00 1.944971e+00 4.927319e-01 8.410950e-01 < Atom coordinates: 7 H 3.573997e+00 -1.919965e+00 -1.346129e-01 1.891278e+00 -1.016001e+00 -7.123407e-02 > Atom coordinates: 0 C 3.032557e-02 1.254994e-01 -9.159366e-02 1.604760e-02 6.641143e-02 -4.846928e-02 > Atom coordinates: 1 C 2.871255e+00 3.940213e-02 -1.003372e-01 1.519403e+00 2.085071e-02 -5.309616e-02 > Atom coordinates: 2 H -7.090878e-01 2.059198e+00 -5.932364e-02 -3.752331e-01 1.089681e+00 -3.139272e-02 > Atom coordinates: 3 H -6.722835e-01 -8.897814e-01 -1.748092e+00 -3.557571e-01 -4.708520e-01 -9.250504e-01 > Atom coordinates: 4 H -7.240776e-01 -8.537706e-01 1.574369e+00 -3.831653e-01 -4.517959e-01 8.331199e-01 > Atom coordinates: 5 H 3.682846e+00 9.878849e-01 -1.745681e+00 1.948878e+00 5.227661e-01 -9.237748e-01 > Atom coordinates: 6 H 3.639299e+00 9.592873e-01 1.579909e+00 1.925834e+00 5.076330e-01 8.360517e-01 > Atom coordinates: 7 H 3.470091e+00 -1.940170e+00 -1.651398e-01 1.836293e+00 -1.026694e+00 -8.738821e-02 < Center of Mass: 1.450965e+00 6.364192e-02 -9.495119e-02 7.678178e-01 3.367785e-02 -5.024601e-02 > Center of Mass: 1.450188e+00 7.668328e-02 -9.556878e-02 7.674066e-01 4.057904e-02 -5.057282e-02 < Center of Core: 1.450966e+00 6.364220e-02 -9.495124e-02 7.678179e-01 3.367800e-02 -5.024603e-02 > Center of Core: 1.450189e+00 7.668495e-02 -9.556889e-02 7.674067e-01 4.057993e-02 -5.057288e-02 < Energy of MO: 0 occ -1.288626e+00 -3.506558e+01 < Energy of MO: 1 occ -8.688351e-01 -2.364239e+01 < Energy of MO: 2 occ -5.575216e-01 -1.517105e+01 < Energy of MO: 3 occ -5.570701e-01 -1.515877e+01 < Energy of MO: 4 occ -5.074241e-01 -1.380782e+01 < Energy of MO: 5 occ -4.362348e-01 -1.187065e+01 < Energy of MO: 6 occ -4.357987e-01 -1.185878e+01 < Energy of MO: 7 unocc 1.365913e-01 3.716868e+00 < Energy of MO: 8 unocc 1.572351e-01 4.278620e+00 < Energy of MO: 9 unocc 1.636017e-01 4.451864e+00 < Energy of MO: 10 unocc 1.639078e-01 4.460194e+00 < Energy of MO: 11 unocc 1.845115e-01 5.020853e+00 < Energy of MO: 12 unocc 1.932443e-01 5.258488e+00 < Energy of MO: 13 unocc 1.935557e-01 5.266961e+00 > Energy of MO: 0 occ -1.294467e+00 -3.522451e+01 > Energy of MO: 1 occ -8.633543e-01 -2.349325e+01 > Energy of MO: 2 occ -5.651788e-01 -1.537942e+01 > Energy of MO: 3 occ -5.571006e-01 -1.515960e+01 > Energy of MO: 4 occ -5.046539e-01 -1.373244e+01 > Energy of MO: 5 occ -4.388916e-01 -1.194294e+01 > Energy of MO: 6 occ -4.339314e-01 -1.180797e+01 > Energy of MO: 7 unocc 1.384741e-01 3.768102e+00 > Energy of MO: 8 unocc 1.557207e-01 4.237409e+00 > Energy of MO: 9 unocc 1.631762e-01 4.440285e+00 > Energy of MO: 10 unocc 1.664484e-01 4.529329e+00 > Energy of MO: 11 unocc 1.822457e-01 4.959198e+00 > Energy of MO: 12 unocc 1.926752e-01 5.243001e+00 > Energy of MO: 13 unocc 1.956681e-01 5.324441e+00 < Electronic energy(SCF): -1.230264e+01 -3.347746e+02 > Electronic energy(SCF): -1.230188e+01 -3.347537e+02 < Core repulsion energy: 2.177138e+01 5.924343e+02 > Core repulsion energy: 2.184235e+01 5.943652e+02 < Total Dipole moment(SCF): 8.755381e-03 1.145373e-02 8.294033e-04 1.444066e-02 2.225396e-02 2.911249e-02 2.108133e-03 3.670450e-02 > Total Dipole moment(SCF): -8.916676e-03 5.524405e-02 1.653667e-03 5.598345e-02 -2.266393e-02 1.404164e-01 4.203202e-03 1.422958e-01 < Electronic Dipole moment(SCF): 2.279447e-02 2.711137e-02 -1.868259e-03 3.546977e-02 5.793777e-02 6.891024e-02 -4.748642e-03 9.015518e-02 > Electronic Dipole moment(SCF): 6.140432e-04 1.465793e-01 -4.627782e-03 1.466536e-01 1.560742e-03 3.725676e-01 -1.176265e-02 3.727565e-01 < Core Dipole moment: -1.403909e-02 -1.565764e-02 2.697663e-03 2.120224e-02 -3.568381e-02 -3.979775e-02 6.856776e-03 5.389072e-02 > Core Dipole moment: -9.530719e-03 -9.133527e-02 6.281448e-03 9.204577e-02 -2.422468e-02 -2.321512e-01 1.596585e-02 2.339571e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567348e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.553945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.526444e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512039e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.517753e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.591752e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.571097e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.493851e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.613304e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.606317e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.048020e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.612170e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.428028e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.662132e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.772689e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.673179e-02 < Energy difference: -1.165772e-05 [a.u.] < Max gradient: 1.705972e-03 [a.u.] < Rms gradient: 7.314212e-04 [a.u.] > Energy difference: -6.689516e-07 [a.u.] > Max gradient: 8.202477e-03 [a.u.] > Rms gradient: 2.607232e-03 [a.u.] < Lowest eigenvalue of the augmented Hessian = -0.000010 < 2nd lowest eigenvalue of the augmented Hessian = 0.051256 < 3rd lowest eigenvalue of the augmented Hessian = 0.130268 < Calculated RFO step size = 0.007010 < Trust radius is 0.300000 < < actual energy change = -6.475279e-06 < expected energy change = -4.752309e-06 < actual/expected energy change = 1.362554 > Lowest eigenvalue of the augmented Hessian = -0.000130 > 2nd lowest eigenvalue of the augmented Hessian = 0.309668 > 3rd lowest eigenvalue of the augmented Hessian = 0.483743 > Calculated RFO step size = 0.019215 > Trust radius is 0.009375 > Scaling factor is increased to 2.254557e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000294 > 2nd lowest eigenvalue of the augmented Hessian = 0.137522 > 3rd lowest eigenvalue of the augmented Hessian = 0.214614 > Calculated RFO step size = 0.019184 > Trust radius is 0.009375 > Scaling factor is increased to 5.074931e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000656 > 2nd lowest eigenvalue of the augmented Hessian = 0.061470 > 3rd lowest eigenvalue of the augmented Hessian = 0.095460 > Calculated RFO step size = 0.019032 > Trust radius is 0.009375 > Scaling factor is increased to 1.133298e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.001415 > 2nd lowest eigenvalue of the augmented Hessian = 0.028305 > 3rd lowest eigenvalue of the augmented Hessian = 0.043016 > Calculated RFO step size = 0.018341 > Trust radius is 0.009375 > Scaling factor is increased to 2.438928e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.002689 > 2nd lowest eigenvalue of the augmented Hessian = 0.014381 > 3rd lowest eigenvalue of the augmented Hessian = 0.020628 > Calculated RFO step size = 0.016081 > Trust radius is 0.009375 > Scaling factor is increased to 4.601974e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.003986 > 2nd lowest eigenvalue of the augmented Hessian = 0.008531 > 3rd lowest eigenvalue of the augmented Hessian = 0.012261 > Calculated RFO step size = 0.012479 > Trust radius is 0.009375 > Scaling factor is increased to 6.738154e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.004712 > 2nd lowest eigenvalue of the augmented Hessian = 0.006080 > 3rd lowest eigenvalue of the augmented Hessian = 0.009642 > Calculated RFO step size = 0.009978 > Trust radius is 0.009375 > Scaling factor is increased to 7.888362e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.004983 > 2nd lowest eigenvalue of the augmented Hessian = 0.005249 > 3rd lowest eigenvalue of the augmented Hessian = 0.008770 > Calculated RFO step size = 0.008974 > Trust radius is 0.009375 > > actual energy change = -5.027387e-05 > expected energy change = -4.740997e-05 > actual/expected energy change = 1.060407 < Atom coordinates: 0 C 2.595645e-02 1.011783e-01 -9.228051e-02 1.373556e-02 5.354123e-02 -4.883274e-02 < Atom coordinates: 1 C 2.878147e+00 2.706821e-02 -9.736563e-02 1.523050e+00 1.432388e-02 -5.152367e-02 < Atom coordinates: 2 H -7.057833e-01 2.037409e+00 -9.347703e-02 -3.734844e-01 1.078151e+00 -4.946591e-02 < Atom coordinates: 3 H -7.683932e-01 -8.436472e-01 -1.754222e+00 -4.066162e-01 -4.464389e-01 -9.282943e-01 < Atom coordinates: 4 H -7.607684e-01 -8.411301e-01 1.574123e+00 -4.025813e-01 -4.451069e-01 8.329899e-01 < Atom coordinates: 5 H 3.667484e+00 9.955358e-01 -1.746631e+00 1.940749e+00 5.268149e-01 -9.242773e-01 < Atom coordinates: 6 H 3.673145e+00 9.299009e-01 1.587793e+00 1.943745e+00 4.920823e-01 8.402239e-01 < Atom coordinates: 7 H 3.578579e+00 -1.918766e+00 -1.338301e-01 1.893702e+00 -1.015367e+00 -7.081986e-02 > Atom coordinates: 0 C 2.850890e-02 1.220657e-01 -8.779892e-02 1.508626e-02 6.459439e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024494e-02 -1.006498e-01 1.519347e+00 2.129670e-02 -5.326157e-02 > Atom coordinates: 2 H -7.097369e-01 2.056531e+00 -6.149136e-02 -3.755766e-01 1.088269e+00 -3.253982e-02 > Atom coordinates: 3 H -6.726371e-01 -8.865215e-01 -1.748984e+00 -3.559442e-01 -4.691270e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244376e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229446e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584155e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939140e+00 -1.636208e-01 1.836224e+00 -1.026148e+00 -8.658438e-02 < Center of Mass: 1.451112e+00 6.327058e-02 -9.473276e-02 7.678952e-01 3.348135e-02 -5.013042e-02 > Center of Mass: 1.449485e+00 7.573523e-02 -9.429460e-02 7.670344e-01 4.007735e-02 -4.989855e-02 < Center of Core: 1.451112e+00 6.327082e-02 -9.473278e-02 7.678954e-01 3.348148e-02 -5.013043e-02 > Center of Core: 1.449485e+00 7.573679e-02 -9.429458e-02 7.670345e-01 4.007818e-02 -4.989854e-02 < Energy of MO: 0 occ -1.288847e+00 -3.507160e+01 < Energy of MO: 1 occ -8.691562e-01 -2.365113e+01 < Energy of MO: 2 occ -5.575065e-01 -1.517065e+01 < Energy of MO: 3 occ -5.571489e-01 -1.516091e+01 < Energy of MO: 4 occ -5.074825e-01 -1.380941e+01 < Energy of MO: 5 occ -4.362356e-01 -1.187067e+01 < Energy of MO: 6 occ -4.359668e-01 -1.186335e+01 < Energy of MO: 7 unocc 1.365921e-01 3.716890e+00 < Energy of MO: 8 unocc 1.573459e-01 4.281633e+00 < Energy of MO: 9 unocc 1.637509e-01 4.455925e+00 < Energy of MO: 10 unocc 1.639131e-01 4.460338e+00 < Energy of MO: 11 unocc 1.845700e-01 5.022445e+00 < Energy of MO: 12 unocc 1.933809e-01 5.262204e+00 < Energy of MO: 13 unocc 1.935370e-01 5.266452e+00 > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450050e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 < Electronic energy(SCF): -1.230265e+01 -3.347748e+02 > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 < Core repulsion energy: 2.177473e+01 5.925253e+02 > Core repulsion energy: 2.184219e+01 5.943610e+02 < Total Dipole moment(SCF): 7.887257e-03 1.001184e-02 -1.310366e-04 1.274610e-02 2.004741e-02 2.544757e-02 -3.330618e-04 3.239736e-02 > Total Dipole moment(SCF): -6.817057e-04 5.650286e-02 1.492341e-03 5.652667e-02 -1.732723e-03 1.436160e-01 3.793154e-03 1.436765e-01 < Electronic Dipole moment(SCF): 2.277589e-02 2.351465e-02 -1.561161e-03 3.277373e-02 5.789056e-02 5.976829e-02 -3.968076e-03 8.330252e-02 > Electronic Dipole moment(SCF): 4.767742e-03 1.423367e-01 2.604806e-03 1.424403e-01 1.211839e-02 3.617838e-01 6.620758e-03 3.620472e-01 < Core Dipole moment: -1.488864e-02 -1.350280e-02 1.430124e-03 2.015050e-02 -3.784315e-02 -3.432071e-02 3.635014e-03 5.121746e-02 > Core Dipole moment: -5.449448e-03 -8.583381e-02 -1.112465e-03 8.601382e-02 -1.385112e-02 -2.181678e-01 -2.827604e-03 2.186254e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566961e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.552611e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.536540e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.503703e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.505861e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.578534e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.563117e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.507957e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607325e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999803e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486507e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686211e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764945e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645679e-02 < Energy difference: -6.475279e-06 [a.u.] < Max gradient: 1.321247e-03 [a.u.] < Rms gradient: 5.466399e-04 [a.u.] > Energy difference: -5.027387e-05 [a.u.] > Max gradient: 4.679042e-03 [a.u.] > Rms gradient: 2.022593e-03 [a.u.] < GEDIIS coefficients contains negative value. > Taking GEDIIS step. < Lowest eigenvalue of the augmented Hessian = -0.000005 < 2nd lowest eigenvalue of the augmented Hessian = 0.051913 < 3rd lowest eigenvalue of the augmented Hessian = 0.126686 < Calculated RFO step size = 0.004182 < Trust radius is 0.300000 < < actual energy change = -3.406810e-06 < expected energy change = -2.432170e-06 < actual/expected energy change = 1.400728 > Lowest eigenvalue of the augmented Hessian = -33.845097 > 2nd lowest eigenvalue of the augmented Hessian = 0.000444 > 3rd lowest eigenvalue of the augmented Hessian = 0.164403 > Calculated RFO step size = 240.113952 > Trust radius is 0.018750 > Scaling factor is increased to 1.408669e+04. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.152414 > 2nd lowest eigenvalue of the augmented Hessian = 0.000009 > 3rd lowest eigenvalue of the augmented Hessian = 0.000040 > Calculated RFO step size = 0.000070 > Trust radius is 0.018750 > > actual energy change = -2.742500e-04 > expected energy change = -6.203641e-06 > actual/expected energy change = 44.207911 < Atom coordinates: 0 C 2.486772e-02 1.013686e-01 -9.226802e-02 1.315943e-02 5.364194e-02 -4.882613e-02 < Atom coordinates: 1 C 2.877546e+00 2.633034e-02 -9.685016e-02 1.522732e+00 1.393341e-02 -5.125090e-02 < Atom coordinates: 2 H -7.041375e-01 2.037648e+00 -9.317703e-02 -3.726135e-01 1.078277e+00 -4.930716e-02 < Atom coordinates: 3 H -7.681190e-01 -8.431762e-01 -1.753531e+00 -4.064710e-01 -4.461896e-01 -9.279285e-01 < Atom coordinates: 4 H -7.612487e-01 -8.411505e-01 1.573697e+00 -4.028355e-01 -4.451177e-01 8.327648e-01 < Atom coordinates: 5 H 3.666896e+00 9.953775e-01 -1.746532e+00 1.940438e+00 5.267311e-01 -9.242250e-01 < Atom coordinates: 6 H 3.671600e+00 9.294424e-01 1.586344e+00 1.942927e+00 4.918397e-01 8.394569e-01 < Atom coordinates: 7 H 3.580963e+00 -1.918291e+00 -1.335734e-01 1.894964e+00 -1.015116e+00 -7.068400e-02 > Atom coordinates: 0 C 2.950080e-02 1.239400e-01 -8.982116e-02 1.561115e-02 6.558621e-02 -4.753131e-02 > Atom coordinates: 1 C 2.871206e+00 3.978442e-02 -1.004766e-01 1.519377e+00 2.105301e-02 -5.316995e-02 > Atom coordinates: 2 H -7.093832e-01 2.057986e+00 -6.031039e-02 -3.753894e-01 1.089039e+00 -3.191488e-02 > Atom coordinates: 3 H -6.724434e-01 -8.882988e-01 -1.748501e+00 -3.558417e-01 -4.700675e-01 -9.252669e-01 > Atom coordinates: 4 H -7.242436e-01 -8.530894e-01 1.573620e+00 -3.832532e-01 -4.514355e-01 8.327240e-01 > Atom coordinates: 5 H 3.682715e+00 9.880392e-01 -1.746375e+00 1.948809e+00 5.228478e-01 -9.241416e-01 > Atom coordinates: 6 H 3.640981e+00 9.588895e-01 1.580421e+00 1.926724e+00 5.074225e-01 8.363227e-01 > Atom coordinates: 7 H 3.470034e+00 -1.939702e+00 -1.644477e-01 1.836263e+00 -1.026446e+00 -8.702198e-02 < Center of Mass: 1.450493e+00 6.307022e-02 -9.453957e-02 7.675681e-01 3.337532e-02 -5.002819e-02 > Center of Mass: 1.449869e+00 7.625254e-02 -9.497121e-02 7.672375e-01 4.035111e-02 -5.025660e-02 < Center of Core: 1.450494e+00 6.307044e-02 -9.453958e-02 7.675682e-01 3.337544e-02 -5.002819e-02 > Center of Core: 1.449869e+00 7.625416e-02 -9.497126e-02 7.672376e-01 4.035196e-02 -5.025663e-02 < Energy of MO: 0 occ -1.288987e+00 -3.507540e+01 < Energy of MO: 1 occ -8.693304e-01 -2.365587e+01 < Energy of MO: 2 occ -5.575020e-01 -1.517052e+01 < Energy of MO: 3 occ -5.572433e-01 -1.516348e+01 < Energy of MO: 4 occ -5.074333e-01 -1.380807e+01 < Energy of MO: 5 occ -4.362674e-01 -1.187153e+01 < Energy of MO: 6 occ -4.361132e-01 -1.186734e+01 < Energy of MO: 7 unocc 1.366003e-01 3.717113e+00 < Energy of MO: 8 unocc 1.573982e-01 4.283059e+00 < Energy of MO: 9 unocc 1.638803e-01 4.459447e+00 < Energy of MO: 10 unocc 1.639424e-01 4.461136e+00 < Energy of MO: 11 unocc 1.845570e-01 5.022092e+00 < Energy of MO: 12 unocc 1.934773e-01 5.264827e+00 < Energy of MO: 13 unocc 1.935293e-01 5.266241e+00 > Energy of MO: 0 occ -1.294437e+00 -3.522372e+01 > Energy of MO: 1 occ -8.635208e-01 -2.349778e+01 > Energy of MO: 2 occ -5.649573e-01 -1.537339e+01 > Energy of MO: 3 occ -5.572738e-01 -1.516431e+01 > Energy of MO: 4 occ -5.046161e-01 -1.373141e+01 > Energy of MO: 5 occ -4.387712e-01 -1.193967e+01 > Energy of MO: 6 occ -4.341832e-01 -1.181482e+01 > Energy of MO: 7 unocc 1.384495e-01 3.767434e+00 > Energy of MO: 8 unocc 1.557649e-01 4.238612e+00 > Energy of MO: 9 unocc 1.633406e-01 4.444759e+00 > Energy of MO: 10 unocc 1.663725e-01 4.527262e+00 > Energy of MO: 11 unocc 1.822592e-01 4.959564e+00 > Energy of MO: 12 unocc 1.928169e-01 5.246858e+00 > Energy of MO: 13 unocc 1.955494e-01 5.321212e+00 < Electronic energy(SCF): -1.230265e+01 -3.347749e+02 > Electronic energy(SCF): -1.230190e+01 -3.347544e+02 < Core repulsion energy: 2.177688e+01 5.925838e+02 > Core repulsion energy: 2.184225e+01 5.943626e+02 < Total Dipole moment(SCF): 6.962392e-03 8.728763e-03 -8.646800e-04 1.119883e-02 1.769664e-02 2.218631e-02 -2.197798e-03 2.846460e-02 > Total Dipole moment(SCF): -5.124065e-03 5.582517e-02 1.558586e-03 5.608151e-02 -1.302408e-02 1.418935e-01 3.961531e-03 1.425450e-01 < Electronic Dipole moment(SCF): 1.826352e-02 2.106891e-02 -1.173771e-03 2.790757e-02 4.642124e-02 5.355183e-02 -2.983428e-03 7.093399e-02 > Electronic Dipole moment(SCF): 2.552230e-03 1.446609e-01 -1.255259e-03 1.446889e-01 6.487123e-03 3.676914e-01 -3.190550e-03 3.677625e-01 < Core Dipole moment: -1.130113e-02 -1.234014e-02 3.090909e-04 1.673589e-02 -2.872460e-02 -3.136552e-02 7.856307e-04 4.253841e-02 > Core Dipole moment: -7.676295e-03 -8.883572e-02 2.813845e-03 8.921115e-02 -1.951120e-02 -2.257979e-01 7.152082e-03 2.267522e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.565249e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.554320e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.545355e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.506150e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.506308e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.567692e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.556989e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.513197e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.611963e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.606734e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.025960e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.602988e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.455448e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.673094e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.768982e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.660504e-02 < Energy difference: -3.406810e-06 [a.u.] < Max gradient: 1.089635e-03 [a.u.] < Rms gradient: 3.393079e-04 [a.u.] > Energy difference: 2.411854e-05 [a.u.] > Max gradient: 1.105527e-01 [a.u.] > Rms gradient: 3.178859e-02 [a.u.] > Detected hill climbing. > Rolling back molecular geometry. > GEDIIS coefficients contains negative value. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -64.654477 > 2nd lowest eigenvalue of the augmented Hessian = -0.000160 > 3rd lowest eigenvalue of the augmented Hessian = 0.167813 > Calculated RFO step size = 41539.644508 > Trust radius is 0.009375 > Scaling factor is increased to 4.873985e+06. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.009126 > 2nd lowest eigenvalue of the augmented Hessian = -0.000013 > 3rd lowest eigenvalue of the augmented Hessian = 0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.009375 > > actual energy change = -1.746173e-09 > expected energy change = -1.854917e-09 > actual/expected energy change = 0.941376 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.850889e-02 1.220657e-01 -8.779890e-02 1.508625e-02 6.459436e-02 -4.646118e-02 > Atom coordinates: 1 C 2.871149e+00 4.024492e-02 -1.006498e-01 1.519347e+00 2.129670e-02 -5.326156e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149140e-02 -3.755766e-01 1.088269e+00 -3.253985e-02 > Atom coordinates: 3 H -6.726372e-01 -8.865214e-01 -1.748984e+00 -3.559443e-01 -4.691269e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244376e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584154e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939140e+00 -1.636207e-01 1.836224e+00 -1.026148e+00 -8.658436e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.449485e+00 7.573520e-02 -9.429459e-02 7.670344e-01 4.007734e-02 -4.989855e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.449485e+00 7.573677e-02 -9.429457e-02 7.670345e-01 4.007817e-02 -4.989854e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450050e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.184219e+01 5.943610e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.816116e-04 5.650282e-02 1.492307e-03 5.652663e-02 -1.732484e-03 1.436159e-01 3.793067e-03 1.436764e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 4.767751e-03 1.423365e-01 2.604832e-03 1.424401e-01 1.211842e-02 3.617833e-01 6.620824e-03 3.620468e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -5.449362e-03 -8.583367e-02 -1.112525e-03 8.601367e-02 -1.385090e-02 -2.181675e-01 -2.827757e-03 2.186250e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607325e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999802e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686210e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764943e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645678e-02 > > > ====== Optimization Logs ====== > Energy difference: -1.746173e-09 [a.u.] > Max gradient: 4.680852e-03 [a.u.] > Rms gradient: 1.886394e-03 [a.u.] > > > > ========== START: GEDIIS step 19 > < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.052078 < 3rd lowest eigenvalue of the augmented Hessian = 0.119209 < Calculated RFO step size = 0.003655 < Trust radius is 0.300000 > Lowest eigenvalue of the augmented Hessian = -55.404932 > 2nd lowest eigenvalue of the augmented Hessian = -0.001429 > 3rd lowest eigenvalue of the augmented Hessian = 0.049698 > Calculated RFO step size = 37020.614906 > Trust radius is 0.018750 > Scaling factor is increased to 2.171876e+06. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.008896 > 2nd lowest eigenvalue of the augmented Hessian = -0.000025 > 3rd lowest eigenvalue of the augmented Hessian = 0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.018750 > > actual energy change = -4.095817e-09 > expected energy change = -4.094652e-09 > actual/expected energy change = 1.000285 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459433e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253989e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691269e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584154e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450050e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.184219e+01 5.943610e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.815377e-04 5.650275e-02 1.492282e-03 5.652656e-02 -1.732296e-03 1.436157e-01 3.793004e-03 1.436762e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 4.767753e-03 1.423362e-01 2.604839e-03 1.424398e-01 1.211842e-02 3.617826e-01 6.620843e-03 3.620460e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -5.449291e-03 -8.583344e-02 -1.112557e-03 8.601344e-02 -1.385072e-02 -2.181669e-01 -2.827839e-03 2.186244e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999801e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686210e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764942e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645678e-02 > > > ====== Optimization Logs ====== > Energy difference: -4.095817e-09 [a.u.] > Max gradient: 4.699445e-03 [a.u.] > Rms gradient: 1.816807e-03 [a.u.] > > > > ========== START: GEDIIS step 20 < actual energy change = -2.357646e-06 < expected energy change = -1.642783e-06 < actual/expected energy change = 1.435154 > GEDIIS coefficients contains negative value. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -299.038269 > 2nd lowest eigenvalue of the augmented Hessian = -0.000867 > 3rd lowest eigenvalue of the augmented Hessian = 0.089590 > Calculated RFO step size = 4551015.706982 > Trust radius is 0.037500 > Scaling factor is increased to 1.334965e+08. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.008900 > 2nd lowest eigenvalue of the augmented Hessian = -0.000002 > 3rd lowest eigenvalue of the augmented Hessian = 0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.037500 > > actual energy change = -6.668088e-11 > expected energy change = -6.667129e-11 > actual/expected energy change = 1.000144 < Atom coordinates: 0 C 2.345076e-02 1.012944e-01 -9.222376e-02 1.240961e-02 5.360268e-02 -4.880271e-02 < Atom coordinates: 1 C 2.876451e+00 2.587320e-02 -9.662088e-02 1.522152e+00 1.369151e-02 -5.112957e-02 < Atom coordinates: 2 H -7.022984e-01 2.038309e+00 -9.287997e-02 -3.716403e-01 1.078627e+00 -4.914996e-02 < Atom coordinates: 3 H -7.675639e-01 -8.431537e-01 -1.753348e+00 -4.061773e-01 -4.461777e-01 -9.278319e-01 < Atom coordinates: 4 H -7.613218e-01 -8.413231e-01 1.573651e+00 -4.028741e-01 -4.452090e-01 8.327404e-01 < Atom coordinates: 5 H 3.666465e+00 9.953113e-01 -1.746157e+00 1.940210e+00 5.266961e-01 -9.240264e-01 < Atom coordinates: 6 H 3.670499e+00 9.295854e-01 1.585318e+00 1.942344e+00 4.919154e-01 8.389139e-01 < Atom coordinates: 7 H 3.582686e+00 -1.918347e+00 -1.336296e-01 1.895876e+00 -1.015146e+00 -7.071374e-02 > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459432e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253989e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691268e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584154e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 < Center of Mass: 1.449574e+00 6.287580e-02 -9.443948e-02 7.670816e-01 3.327244e-02 -4.997522e-02 > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 < Center of Core: 1.449574e+00 6.287601e-02 -9.443948e-02 7.670817e-01 3.327255e-02 -4.997522e-02 > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 < Energy of MO: 0 occ -1.289053e+00 -3.507720e+01 < Energy of MO: 1 occ -8.693719e-01 -2.365700e+01 < Energy of MO: 2 occ -5.575078e-01 -1.517068e+01 < Energy of MO: 3 occ -5.573137e-01 -1.516540e+01 < Energy of MO: 4 occ -5.073656e-01 -1.380623e+01 < Energy of MO: 5 occ -4.362905e-01 -1.187216e+01 < Energy of MO: 6 occ -4.361984e-01 -1.186966e+01 < Energy of MO: 7 unocc 1.366123e-01 3.717438e+00 < Energy of MO: 8 unocc 1.574074e-01 4.283308e+00 < Energy of MO: 9 unocc 1.639206e-01 4.460541e+00 < Energy of MO: 10 unocc 1.639993e-01 4.462683e+00 < Energy of MO: 11 unocc 1.845231e-01 5.021168e+00 < Energy of MO: 12 unocc 1.934971e-01 5.265366e+00 < Energy of MO: 13 unocc 1.935538e-01 5.266908e+00 > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450050e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 < Core repulsion energy: 2.177788e+01 5.926111e+02 > Core repulsion energy: 2.184219e+01 5.943610e+02 < Total Dipole moment(SCF): 5.823329e-03 7.440883e-03 -1.095750e-03 9.512022e-03 1.480143e-02 1.891284e-02 -2.785119e-03 2.417715e-02 > Total Dipole moment(SCF): -6.815339e-04 5.650272e-02 1.492280e-03 5.652653e-02 -1.732287e-03 1.436156e-01 3.792997e-03 1.436761e-01 < Electronic Dipole moment(SCF): 1.178979e-02 1.865284e-02 -8.240114e-04 2.208182e-02 2.996665e-02 4.741081e-02 -2.094429e-03 5.612639e-02 > Electronic Dipole moment(SCF): 4.767755e-03 1.423362e-01 2.604837e-03 1.424398e-01 1.211843e-02 3.617825e-01 6.620837e-03 3.620460e-01 < Core Dipole moment: -5.966456e-03 -1.121196e-02 -2.717383e-04 1.270356e-02 -1.516522e-02 -2.849797e-02 -6.906900e-04 3.228924e-02 > Core Dipole moment: -5.449289e-03 -8.583344e-02 -1.112558e-03 8.601344e-02 -1.385071e-02 -2.181669e-01 -2.827840e-03 2.186244e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.563046e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.557262e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.553559e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.512783e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.512259e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.557855e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.550521e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.516101e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999801e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686209e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764942e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645678e-02 < Energy difference: -2.357646e-06 [a.u.] < Max gradient: 5.626334e-04 [a.u.] < Rms gradient: 2.560687e-04 [a.u.] > Energy difference: -6.668088e-11 [a.u.] > Max gradient: 4.699429e-03 [a.u.] > Rms gradient: 1.816798e-03 [a.u.] < ========== START: GEDIIS step 19 > ========== START: GEDIIS step 21 > > GEDIIS history is not sufficient. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -320.337381 > 2nd lowest eigenvalue of the augmented Hessian = -0.895144 > 3rd lowest eigenvalue of the augmented Hessian = 0.000008 > Calculated RFO step size = 47993413.301977 > Trust radius is 0.075000 > Scaling factor is increased to 7.039034e+08. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.008900 > 2nd lowest eigenvalue of the augmented Hessian = -0.000000 > 3rd lowest eigenvalue of the augmented Hessian = 0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.075000 > > actual energy change = -1.259082e-11 > expected energy change = -1.264443e-11 > actual/expected energy change = 0.995760 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459432e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253989e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691268e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584154e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450049e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.184219e+01 5.943610e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.815329e-04 5.650271e-02 1.492279e-03 5.652652e-02 -1.732284e-03 1.436156e-01 3.792995e-03 1.436761e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 4.767756e-03 1.423361e-01 2.604837e-03 1.424398e-01 1.211843e-02 3.617825e-01 6.620836e-03 3.620459e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -5.449289e-03 -8.583344e-02 -1.112558e-03 8.601344e-02 -1.385071e-02 -2.181669e-01 -2.827841e-03 2.186244e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999800e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686209e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764941e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645677e-02 > > > ====== Optimization Logs ====== > Energy difference: -1.259082e-11 [a.u.] > Max gradient: 4.699430e-03 [a.u.] > Rms gradient: 1.816798e-03 [a.u.] > > > > ========== START: GEDIIS step 22 < Lowest eigenvalue of the augmented Hessian = -0.000003 < 2nd lowest eigenvalue of the augmented Hessian = 0.050991 < 3rd lowest eigenvalue of the augmented Hessian = 0.104926 < Calculated RFO step size = 0.003852 > Lowest eigenvalue of the augmented Hessian = -320.384173 > 2nd lowest eigenvalue of the augmented Hessian = -2.632501 > 3rd lowest eigenvalue of the augmented Hessian = -0.000079 > Calculated RFO step size = 26830616.061497 > Trust radius is 0.150000 > Scaling factor is increased to 1.967579e+08. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.008900 > 2nd lowest eigenvalue of the augmented Hessian = -0.000002 > 3rd lowest eigenvalue of the augmented Hessian = -0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.150000 > > actual energy change = -4.521894e-11 > expected energy change = -4.523563e-11 > actual/expected energy change = 0.999631 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459432e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253990e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691268e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584154e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450049e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.184219e+01 5.943610e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.815318e-04 5.650270e-02 1.492278e-03 5.652652e-02 -1.732281e-03 1.436156e-01 3.792994e-03 1.436761e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 4.767757e-03 1.423361e-01 2.604837e-03 1.424398e-01 1.211843e-02 3.617825e-01 6.620836e-03 3.620459e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -5.449288e-03 -8.583343e-02 -1.112558e-03 8.601343e-02 -1.385071e-02 -2.181669e-01 -2.827842e-03 2.186244e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999800e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686209e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764941e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645677e-02 > > > ====== Optimization Logs ====== > Energy difference: -4.521894e-11 [a.u.] > Max gradient: 4.699431e-03 [a.u.] > Rms gradient: 1.816799e-03 [a.u.] > > > > ========== START: GEDIIS step 23 > > GEDIIS history is not sufficient. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -320.203202 > 2nd lowest eigenvalue of the augmented Hessian = -0.065826 > 3rd lowest eigenvalue of the augmented Hessian = 0.001107 > Calculated RFO step size = 795721832.052917 > Trust radius is 0.300000 > Scaling factor is increased to 2.917647e+09. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.008900 > 2nd lowest eigenvalue of the augmented Hessian = -0.000000 > 3rd lowest eigenvalue of the augmented Hessian = 0.000000 > Calculated RFO step size = 0.000000 < actual energy change = -1.910524e-06 < expected energy change = -1.344828e-06 < actual/expected energy change = 1.420646 > actual energy change = -3.037570e-12 > expected energy change = -3.050561e-12 > actual/expected energy change = 0.995741 < Atom coordinates: 0 C 2.215488e-02 1.010134e-01 -9.217895e-02 1.172386e-02 5.345400e-02 -4.877900e-02 < Atom coordinates: 1 C 2.875182e+00 2.537111e-02 -9.664206e-02 1.521481e+00 1.342581e-02 -5.114078e-02 < Atom coordinates: 2 H -7.002890e-01 2.039397e+00 -9.263334e-02 -3.705770e-01 1.079202e+00 -4.901945e-02 < Atom coordinates: 3 H -7.671576e-01 -8.433433e-01 -1.753617e+00 -4.059623e-01 -4.462780e-01 -9.279739e-01 < Atom coordinates: 4 H -7.613412e-01 -8.416019e-01 1.573907e+00 -4.028844e-01 -4.453565e-01 8.328757e-01 < Atom coordinates: 5 H 3.665788e+00 9.952152e-01 -1.745547e+00 1.939851e+00 5.266452e-01 -9.237035e-01 < Atom coordinates: 6 H 3.669608e+00 9.301426e-01 1.584674e+00 1.941873e+00 4.922103e-01 8.385735e-01 < Atom coordinates: 7 H 3.584423e+00 -1.918645e+00 -1.338541e-01 1.896795e+00 -1.015303e+00 -7.083255e-02 > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459432e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253990e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691268e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584154e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 < Center of Mass: 1.448636e+00 6.258927e-02 -9.443084e-02 7.665849e-01 3.312081e-02 -4.997065e-02 > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 < Center of Core: 1.448636e+00 6.258944e-02 -9.443083e-02 7.665849e-01 3.312090e-02 -4.997064e-02 > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 < Energy of MO: 0 occ -1.289064e+00 -3.507750e+01 < Energy of MO: 1 occ -8.693095e-01 -2.365531e+01 < Energy of MO: 2 occ -5.575173e-01 -1.517094e+01 < Energy of MO: 3 occ -5.573560e-01 -1.516655e+01 < Energy of MO: 4 occ -5.073168e-01 -1.380490e+01 < Energy of MO: 5 occ -4.362864e-01 -1.187205e+01 < Energy of MO: 6 occ -4.362227e-01 -1.187032e+01 < Energy of MO: 7 unocc 1.366262e-01 3.717818e+00 < Energy of MO: 8 unocc 1.573867e-01 4.282745e+00 < Energy of MO: 9 unocc 1.639148e-01 4.460384e+00 < Energy of MO: 10 unocc 1.640266e-01 4.463427e+00 < Energy of MO: 11 unocc 1.844911e-01 5.020298e+00 < Energy of MO: 12 unocc 1.934883e-01 5.265126e+00 < Energy of MO: 13 unocc 1.935653e-01 5.267223e+00 > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450049e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 < Electronic energy(SCF): -1.230266e+01 -3.347750e+02 > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 < Core repulsion energy: 2.177799e+01 5.926140e+02 > Core repulsion energy: 2.184219e+01 5.943610e+02 < Total Dipole moment(SCF): 3.939622e-03 6.004209e-03 -8.185465e-04 7.227805e-03 1.001352e-02 1.526118e-02 -2.080538e-03 1.837125e-02 > Total Dipole moment(SCF): -6.815317e-04 5.650270e-02 1.492278e-03 5.652651e-02 -1.732281e-03 1.436156e-01 3.792994e-03 1.436761e-01 < Electronic Dipole moment(SCF): 4.459371e-03 1.555343e-02 -4.966441e-04 1.618771e-02 1.133459e-02 3.953290e-02 -1.262344e-03 4.114506e-02 > Electronic Dipole moment(SCF): 4.767757e-03 1.423361e-01 2.604837e-03 1.424398e-01 1.211843e-02 3.617824e-01 6.620836e-03 3.620459e-01 < Core Dipole moment: -5.197486e-04 -9.549226e-03 -3.219024e-04 9.568776e-03 -1.321069e-03 -2.427172e-02 -8.181945e-04 2.432141e-02 > Core Dipole moment: -5.449288e-03 -8.583343e-02 -1.112558e-03 8.601343e-02 -1.385071e-02 -2.181669e-01 -2.827842e-03 2.186244e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560898e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.560401e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.560422e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.520676e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.520666e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.548309e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.543158e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.519765e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999800e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686209e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764941e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645677e-02 < Energy difference: -1.910524e-06 [a.u.] < Max gradient: 5.194529e-04 [a.u.] < Rms gradient: 2.561507e-04 [a.u.] > Energy difference: -3.037570e-12 [a.u.] > Max gradient: 4.699431e-03 [a.u.] > Rms gradient: 1.816799e-03 [a.u.] < ========== START: GEDIIS step 20 > ========== START: GEDIIS step 24 < GEDIIS history is not sufficient. > Taking GEDIIS step. < Lowest eigenvalue of the augmented Hessian = -0.000002 < 2nd lowest eigenvalue of the augmented Hessian = 0.048445 < 3rd lowest eigenvalue of the augmented Hessian = 0.092153 < Calculated RFO step size = 0.003565 > Lowest eigenvalue of the augmented Hessian = -10998982484.396217 > 2nd lowest eigenvalue of the augmented Hessian = -301.409313 > 3rd lowest eigenvalue of the augmented Hessian = -0.007056 > Calculated RFO step size = 59083359123.925812 > Trust radius is 0.300000 > Scaling factor is increased to 2.166390e+11. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.215491 > 2nd lowest eigenvalue of the augmented Hessian = -0.001557 > 3rd lowest eigenvalue of the augmented Hessian = -0.000000 > Calculated RFO step size = 0.000000 < actual energy change = -1.398184e-06 < expected energy change = -9.980795e-07 < actual/expected energy change = 1.400875 > actual energy change = -9.592327e-14 > expected energy change = -1.294238e-08 > actual/expected energy change = 0.000007 < Atom coordinates: 0 C 2.142356e-02 1.005990e-01 -9.213304e-02 1.133686e-02 5.323469e-02 -4.875471e-02 < Atom coordinates: 1 C 2.874221e+00 2.478110e-02 -9.680904e-02 1.520972e+00 1.311359e-02 -5.122913e-02 < Atom coordinates: 2 H -6.984306e-01 2.040559e+00 -9.250460e-02 -3.695935e-01 1.079818e+00 -4.895133e-02 < Atom coordinates: 3 H -7.671726e-01 -8.435582e-01 -1.754268e+00 -4.059703e-01 -4.463918e-01 -9.283188e-01 < Atom coordinates: 4 H -7.614918e-01 -8.418999e-01 1.574417e+00 -4.029641e-01 -4.455142e-01 8.331458e-01 < Atom coordinates: 5 H 3.664876e+00 9.950860e-01 -1.744891e+00 1.939369e+00 5.265768e-01 -9.233564e-01 < Atom coordinates: 6 H 3.668912e+00 9.308522e-01 1.584407e+00 1.941504e+00 4.925857e-01 8.384318e-01 < Atom coordinates: 7 H 3.586030e+00 -1.918870e+00 -1.341088e-01 1.897645e+00 -1.015422e+00 -7.096734e-02 > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459432e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253990e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691268e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584154e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 < Center of Mass: 1.448016e+00 6.222173e-02 -9.447513e-02 7.662573e-01 3.292632e-02 -4.999409e-02 > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 < Center of Core: 1.448016e+00 6.222186e-02 -9.447513e-02 7.662572e-01 3.292639e-02 -4.999409e-02 > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 < Energy of MO: 0 occ -1.289038e+00 -3.507679e+01 < Energy of MO: 1 occ -8.691891e-01 -2.365203e+01 < Energy of MO: 2 occ -5.575199e-01 -1.517101e+01 < Energy of MO: 3 occ -5.573755e-01 -1.516708e+01 < Energy of MO: 4 occ -5.073001e-01 -1.380445e+01 < Energy of MO: 5 occ -4.362521e-01 -1.187112e+01 < Energy of MO: 6 occ -4.362044e-01 -1.186982e+01 < Energy of MO: 7 unocc 1.366390e-01 3.718165e+00 < Energy of MO: 8 unocc 1.573508e-01 4.281768e+00 < Energy of MO: 9 unocc 1.638902e-01 4.459714e+00 < Energy of MO: 10 unocc 1.640105e-01 4.462990e+00 < Energy of MO: 11 unocc 1.844722e-01 5.019785e+00 < Energy of MO: 12 unocc 1.934758e-01 5.264787e+00 < Energy of MO: 13 unocc 1.935501e-01 5.266808e+00 > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450049e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 < Core repulsion energy: 2.177749e+01 5.926004e+02 > Core repulsion energy: 2.184219e+01 5.943610e+02 < Total Dipole moment(SCF): 1.342936e-03 4.585280e-03 -2.330163e-04 4.783573e-03 3.413404e-03 1.165462e-02 -5.922685e-04 1.215863e-02 > Total Dipole moment(SCF): -6.815317e-04 5.650270e-02 1.492279e-03 5.652651e-02 -1.732281e-03 1.436156e-01 3.792995e-03 1.436761e-01 < Electronic Dipole moment(SCF): -1.729974e-03 1.200172e-02 -1.681750e-04 1.212693e-02 -4.397157e-03 3.050533e-02 -4.274583e-04 3.082358e-02 > Electronic Dipole moment(SCF): 4.767757e-03 1.423361e-01 2.604837e-03 1.424398e-01 1.211843e-02 3.617824e-01 6.620836e-03 3.620459e-01 < Core Dipole moment: 3.072910e-03 -7.416438e-03 -6.484129e-05 8.028109e-03 7.810561e-03 -1.885071e-02 -1.648102e-04 2.040542e-02 > Core Dipole moment: -5.449288e-03 -8.583343e-02 -1.112558e-03 8.601343e-02 -1.385071e-02 -2.181669e-01 -2.827842e-03 2.186244e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559568e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.562607e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.563689e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.527143e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.528729e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.540630e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.536706e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.524853e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999800e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686209e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764941e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645677e-02 < Energy difference: -1.398184e-06 [a.u.] < Max gradient: 5.096594e-04 [a.u.] < Rms gradient: 2.448385e-04 [a.u.] > Energy difference: 2.991385e-12 [a.u.] > Max gradient: 1.342896e-01 [a.u.] > Rms gradient: 3.859764e-02 [a.u.] > Detected hill climbing. > Rolling back molecular geometry. < ========== START: GEDIIS step 21 > ========== START: GEDIIS step 25 > > Taking GEDIIS step. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -7627289016.016795 > 2nd lowest eigenvalue of the augmented Hessian = -299.171934 > 3rd lowest eigenvalue of the augmented Hessian = -0.001591 > Calculated RFO step size = 1659751189748.848145 > Trust radius is 0.075000 > Scaling factor is increased to 2.434302e+13. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.042131 > 2nd lowest eigenvalue of the augmented Hessian = -0.000310 > 3rd lowest eigenvalue of the augmented Hessian = -0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.075000 > > actual energy change = -2.806644e-13 > expected energy change = -4.043870e-11 > actual/expected energy change = 0.006940 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459432e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253990e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691268e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584154e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450049e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.184219e+01 5.943610e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.815316e-04 5.650270e-02 1.492279e-03 5.652651e-02 -1.732281e-03 1.436156e-01 3.792995e-03 1.436761e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 4.767757e-03 1.423361e-01 2.604837e-03 1.424398e-01 1.211843e-02 3.617824e-01 6.620836e-03 3.620459e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -5.449288e-03 -8.583343e-02 -1.112558e-03 8.601343e-02 -1.385071e-02 -2.181669e-01 -2.827842e-03 2.186244e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999800e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686209e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764941e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645677e-02 > > > ====== Optimization Logs ====== > Energy difference: 2.906120e-12 [a.u.] > Max gradient: 2.958825e-02 [a.u.] > Rms gradient: 8.599507e-03 [a.u.] > > > Detected hill climbing. > Rolling back molecular geometry. > > ========== START: GEDIIS step 26 < Lowest eigenvalue of the augmented Hessian = -0.000001 < 2nd lowest eigenvalue of the augmented Hessian = 0.045247 < 3rd lowest eigenvalue of the augmented Hessian = 0.088212 < Calculated RFO step size = 0.002780 < Trust radius is 0.300000 > Lowest eigenvalue of the augmented Hessian = -327.173586 > 2nd lowest eigenvalue of the augmented Hessian = -0.001735 > 3rd lowest eigenvalue of the augmented Hessian = 0.041327 > Calculated RFO step size = 2964029.107391 > Trust radius is 0.018750 > Scaling factor is increased to 1.738897e+08. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.008710 > 2nd lowest eigenvalue of the augmented Hessian = -0.000002 > 3rd lowest eigenvalue of the augmented Hessian = 0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.018750 > > actual energy change = -5.014655e-11 > expected energy change = -5.008359e-11 > actual/expected energy change = 1.001257 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459432e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253990e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691268e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584154e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450049e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.184219e+01 5.943610e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.815323e-04 5.650270e-02 1.492279e-03 5.652651e-02 -1.732283e-03 1.436156e-01 3.792995e-03 1.436761e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 4.767755e-03 1.423361e-01 2.604838e-03 1.424398e-01 1.211843e-02 3.617824e-01 6.620838e-03 3.620459e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -5.449287e-03 -8.583343e-02 -1.112559e-03 8.601343e-02 -1.385071e-02 -2.181669e-01 -2.827843e-03 2.186244e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999800e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686209e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764941e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645677e-02 > > > ====== Optimization Logs ====== > Energy difference: -5.014655e-11 [a.u.] > Max gradient: 4.699432e-03 [a.u.] > Rms gradient: 1.816799e-03 [a.u.] > > < actual energy change = -9.018689e-07 < expected energy change = -6.490187e-07 < actual/expected energy change = 1.389589 > ========== START: GEDIIS step 27 > > GEDIIS history is not sufficient. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -306.925619 > 2nd lowest eigenvalue of the augmented Hessian = -0.003425 > 3rd lowest eigenvalue of the augmented Hessian = 0.021632 > Calculated RFO step size = 907552.495970 > Trust radius is 0.037500 > Scaling factor is increased to 2.662154e+07. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.231217 > 2nd lowest eigenvalue of the augmented Hessian = -0.000012 > 3rd lowest eigenvalue of the augmented Hessian = 0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.037500 > > actual energy change = -1.154987e-11 > expected energy change = -8.232238e-09 > actual/expected energy change = 0.001403 < Atom coordinates: 0 C 2.131931e-02 1.001712e-01 -9.207329e-02 1.128169e-02 5.300832e-02 -4.872308e-02 < Atom coordinates: 1 C 2.873843e+00 2.420856e-02 -9.695338e-02 1.520772e+00 1.281062e-02 -5.130552e-02 < Atom coordinates: 2 H -6.969592e-01 2.041351e+00 -9.248592e-02 -3.688149e-01 1.080237e+00 -4.894144e-02 < Atom coordinates: 3 H -7.675594e-01 -8.436628e-01 -1.755051e+00 -4.061749e-01 -4.464471e-01 -9.287331e-01 < Atom coordinates: 4 H -7.617935e-01 -8.421220e-01 1.575012e+00 -4.031237e-01 -4.456318e-01 8.334606e-01 < Atom coordinates: 5 H 3.663984e+00 9.949967e-01 -1.744434e+00 1.938897e+00 5.265296e-01 -9.231145e-01 < Atom coordinates: 6 H 3.668374e+00 9.314557e-01 1.584379e+00 1.941220e+00 4.929051e-01 8.384171e-01 < Atom coordinates: 7 H 3.587161e+00 -1.918849e+00 -1.342838e-01 1.898244e+00 -1.015411e+00 -7.105991e-02 > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459432e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253989e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691268e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584153e-01 1.581028e+00 1.927796e+00 5.071715e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 < Center of Mass: 1.447840e+00 6.185569e-02 -9.450608e-02 7.661638e-01 3.273262e-02 -5.001047e-02 > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 < Center of Core: 1.447840e+00 6.185579e-02 -9.450609e-02 7.661638e-01 3.273267e-02 -5.001047e-02 > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 < Energy of MO: 0 occ -1.289005e+00 -3.507589e+01 < Energy of MO: 1 occ -8.690759e-01 -2.364895e+01 < Energy of MO: 2 occ -5.575179e-01 -1.517096e+01 < Energy of MO: 3 occ -5.573832e-01 -1.516729e+01 < Energy of MO: 4 occ -5.073001e-01 -1.380445e+01 < Energy of MO: 5 occ -4.362195e-01 -1.187023e+01 < Energy of MO: 6 occ -4.361694e-01 -1.186887e+01 < Energy of MO: 7 unocc 1.366485e-01 3.718425e+00 < Energy of MO: 8 unocc 1.573178e-01 4.280869e+00 < Energy of MO: 9 unocc 1.638674e-01 4.459095e+00 < Energy of MO: 10 unocc 1.639790e-01 4.462131e+00 < Energy of MO: 11 unocc 1.844632e-01 5.019539e+00 < Energy of MO: 12 unocc 1.934645e-01 5.264480e+00 < Energy of MO: 13 unocc 1.935288e-01 5.266228e+00 > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450049e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 < Electronic energy(SCF): -1.230266e+01 -3.347751e+02 > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 < Core repulsion energy: 2.177689e+01 5.925840e+02 > Core repulsion energy: 2.184219e+01 5.943610e+02 < Total Dipole moment(SCF): -1.217013e-03 3.395702e-03 2.960724e-04 3.619333e-03 -3.093339e-03 8.631015e-03 7.525412e-04 9.199429e-03 > Total Dipole moment(SCF): -6.815329e-04 5.650270e-02 1.492280e-03 5.652651e-02 -1.732284e-03 1.436156e-01 3.792997e-03 1.436761e-01 < Electronic Dipole moment(SCF): -5.315047e-03 8.688082e-03 1.813112e-04 1.018653e-02 -1.350950e-02 2.208291e-02 4.608472e-04 2.589158e-02 > Electronic Dipole moment(SCF): 4.767754e-03 1.423361e-01 2.604838e-03 1.424398e-01 1.211842e-02 3.617824e-01 6.620839e-03 3.620459e-01 < Core Dipole moment: 4.098034e-03 -5.292380e-03 1.147612e-04 6.694501e-03 1.041617e-02 -1.345189e-02 2.916940e-04 1.701573e-02 > Core Dipole moment: -5.449287e-03 -8.583343e-02 -1.112558e-03 8.601343e-02 -1.385071e-02 -2.181669e-01 -2.827842e-03 2.186244e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.559338e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.563453e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.562820e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.530930e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.534584e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.536019e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.533061e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 8.530496e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999800e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686209e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764941e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645677e-02 < Energy difference: -9.018689e-07 [a.u.] < Max gradient: 4.356745e-04 [a.u.] < Rms gradient: 1.974443e-04 [a.u.] > Energy difference: -1.154987e-11 [a.u.] > Max gradient: 9.222826e-01 [a.u.] > Rms gradient: 2.662460e-01 [a.u.] > > > > ========== START: GEDIIS step 28 > > Taking GEDIIS step. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -306.925624 > 2nd lowest eigenvalue of the augmented Hessian = -0.003384 > 3rd lowest eigenvalue of the augmented Hessian = 0.021638 > Calculated RFO step size = 907738.649930 > Trust radius is 0.009375 > Scaling factor is increased to 1.065080e+08. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.008663 > 2nd lowest eigenvalue of the augmented Hessian = -0.000003 > 3rd lowest eigenvalue of the augmented Hessian = 0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.009375 > > actual energy change = 4.255487e-09 > expected energy change = -2.644651e-04 > actual/expected energy change = -0.000016 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459432e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253990e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691268e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584153e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 < Geometry otimization met convergence criterion(^^b > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450049e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 > Note that this electronic energy includes core-repulsions. < ********** DONE: Geometry optimization ********** > | [a.u.] | [eV] | > Core repulsion energy: 2.184219e+01 5.943610e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.815343e-04 5.650270e-02 1.492280e-03 5.652651e-02 -1.732288e-03 1.436156e-01 3.792998e-03 1.436761e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 4.767751e-03 1.423361e-01 2.604838e-03 1.424398e-01 1.211842e-02 3.617824e-01 6.620838e-03 3.620459e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -5.449286e-03 -8.583343e-02 -1.112558e-03 8.601343e-02 -1.385071e-02 -2.181669e-01 -2.827840e-03 2.186244e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999800e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686209e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764941e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645677e-02 > > > ====== Optimization Logs ====== > Energy difference: -7.560885e-11 [a.u.] > Max gradient: 4.699431e-03 [a.u.] > Rms gradient: 1.816799e-03 [a.u.] > > > > ========== START: GEDIIS step 29 > > GEDIIS coefficients contains negative value. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -306.953430 > 2nd lowest eigenvalue of the augmented Hessian = -0.001645 > 3rd lowest eigenvalue of the augmented Hessian = 0.044530 > Calculated RFO step size = 909408.281363 > Trust radius is 0.002344 > Scaling factor is increased to 4.268156e+08. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.008785 > 2nd lowest eigenvalue of the augmented Hessian = -0.000001 > 3rd lowest eigenvalue of the augmented Hessian = 0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.002344 > > actual energy change = -2.044942e-11 > expected energy change = -2.044929e-11 > actual/expected energy change = 1.000006 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459432e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253990e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691268e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584153e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450049e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.184219e+01 5.943610e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.815345e-04 5.650270e-02 1.492280e-03 5.652651e-02 -1.732288e-03 1.436156e-01 3.792998e-03 1.436761e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 4.767751e-03 1.423361e-01 2.604838e-03 1.424398e-01 1.211842e-02 3.617824e-01 6.620839e-03 3.620459e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -5.449285e-03 -8.583342e-02 -1.112558e-03 8.601343e-02 -1.385070e-02 -2.181668e-01 -2.827840e-03 2.186244e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999800e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686209e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764941e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645677e-02 > > > ====== Optimization Logs ====== > Energy difference: -2.044942e-11 [a.u.] > Max gradient: 4.699431e-03 [a.u.] > Rms gradient: 1.816799e-03 [a.u.] > > > > ========== START: GEDIIS step 30 > > GEDIIS history is not sufficient. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -330.558915 > 2nd lowest eigenvalue of the augmented Hessian = -0.001428 > 3rd lowest eigenvalue of the augmented Hessian = 0.054253 > Calculated RFO step size = 1489597.095954 > Trust radius is 0.004687 > Scaling factor is increased to 3.495588e+08. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.008887 > 2nd lowest eigenvalue of the augmented Hessian = -0.000001 > 3rd lowest eigenvalue of the augmented Hessian = 0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.004687 > > actual energy change = -2.554046e-11 > expected energy change = -2.541213e-11 > actual/expected energy change = 1.005050 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459432e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253990e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691268e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584153e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450049e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.184219e+01 5.943610e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.815343e-04 5.650270e-02 1.492280e-03 5.652651e-02 -1.732288e-03 1.436156e-01 3.792998e-03 1.436761e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 4.767750e-03 1.423361e-01 2.604838e-03 1.424398e-01 1.211842e-02 3.617824e-01 6.620839e-03 3.620459e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -5.449285e-03 -8.583342e-02 -1.112558e-03 8.601342e-02 -1.385070e-02 -2.181668e-01 -2.827841e-03 2.186244e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999800e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686209e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764941e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645677e-02 > > > ====== Optimization Logs ====== > Energy difference: -2.554046e-11 [a.u.] > Max gradient: 4.699431e-03 [a.u.] > Rms gradient: 1.816799e-03 [a.u.] > > > > ========== START: GEDIIS step 31 > > GEDIIS coefficients contains negative value. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -736.737669 > 2nd lowest eigenvalue of the augmented Hessian = -0.001048 > 3rd lowest eigenvalue of the augmented Hessian = 0.074563 > Calculated RFO step size = 2602740.967332 > Trust radius is 0.009375 > Scaling factor is increased to 3.053883e+08. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.008900 > 2nd lowest eigenvalue of the augmented Hessian = -0.000002 > 3rd lowest eigenvalue of the augmented Hessian = 0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.009375 > > actual energy change = -2.909317e-11 > expected energy change = -2.914474e-11 > actual/expected energy change = 0.998231 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.850889e-02 1.220656e-01 -8.779893e-02 1.508626e-02 6.459432e-02 -4.646119e-02 > Atom coordinates: 1 C 2.871149e+00 4.024488e-02 -1.006497e-01 1.519347e+00 2.129667e-02 -5.326154e-02 > Atom coordinates: 2 H -7.097369e-01 2.056530e+00 -6.149149e-02 -3.755766e-01 1.088269e+00 -3.253990e-02 > Atom coordinates: 3 H -6.726374e-01 -8.865213e-01 -1.748984e+00 -3.559444e-01 -4.691268e-01 -9.255224e-01 > Atom coordinates: 4 H -7.244377e-01 -8.522684e-01 1.572728e+00 -3.833559e-01 -4.510010e-01 8.322518e-01 > Atom coordinates: 5 H 3.682553e+00 9.882222e-01 -1.747102e+00 1.948723e+00 5.229447e-01 -9.245263e-01 > Atom coordinates: 6 H 3.643007e+00 9.584153e-01 1.581028e+00 1.927796e+00 5.071716e-01 8.366439e-01 > Atom coordinates: 7 H 3.469961e+00 -1.939139e+00 -1.636206e-01 1.836224e+00 -1.026148e+00 -8.658431e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.449485e+00 7.573516e-02 -9.429458e-02 7.670344e-01 4.007732e-02 -4.989854e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.449485e+00 7.573673e-02 -9.429456e-02 7.670345e-01 4.007815e-02 -4.989853e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.294407e+00 -3.522288e+01 > Energy of MO: 1 occ -8.637247e-01 -2.350333e+01 > Energy of MO: 2 occ -5.646952e-01 -1.536626e+01 > Energy of MO: 3 occ -5.574798e-01 -1.516992e+01 > Energy of MO: 4 occ -5.045705e-01 -1.373017e+01 > Energy of MO: 5 occ -4.386310e-01 -1.193585e+01 > Energy of MO: 6 occ -4.344819e-01 -1.182295e+01 > Energy of MO: 7 unocc 1.384190e-01 3.766603e+00 > Energy of MO: 8 unocc 1.558172e-01 4.240037e+00 > Energy of MO: 9 unocc 1.635350e-01 4.450049e+00 > Energy of MO: 10 unocc 1.662843e-01 4.524861e+00 > Energy of MO: 11 unocc 1.822750e-01 4.959995e+00 > Energy of MO: 12 unocc 1.929897e-01 5.251559e+00 > Energy of MO: 13 unocc 1.954096e-01 5.317408e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230193e+01 -3.347551e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.184219e+01 5.943610e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.815338e-04 5.650270e-02 1.492280e-03 5.652651e-02 -1.732287e-03 1.436156e-01 3.792998e-03 1.436761e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 4.767750e-03 1.423361e-01 2.604838e-03 1.424398e-01 1.211841e-02 3.617824e-01 6.620840e-03 3.620458e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -5.449284e-03 -8.583342e-02 -1.112558e-03 8.601342e-02 -1.385070e-02 -2.181668e-01 -2.827842e-03 2.186244e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.610285e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.607324e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.999800e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592957e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.486508e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.686209e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.764941e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.645677e-02 > > > ====== Optimization Logs ====== > Energy difference: -2.909317e-11 [a.u.] > Max gradient: 4.699431e-03 [a.u.] > Rms gradient: 1.816799e-03 [a.u.] > > > > ========== START: GEDIIS step 32 > > GEDIIS history is not sufficient. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.001022 > 2nd lowest eigenvalue of the augmented Hessian = 0.076813 > 3rd lowest eigenvalue of the augmented Hessian = 0.506071 > Calculated RFO step size = 0.115274 > Trust radius is 0.018750 > Scaling factor is increased to 6.762763e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.004880 > 2nd lowest eigenvalue of the augmented Hessian = 0.016080 > 3rd lowest eigenvalue of the augmented Hessian = 0.074836 > Calculated RFO step size = 0.081394 > Trust radius is 0.018750 > Scaling factor is increased to 3.229294e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.007772 > 2nd lowest eigenvalue of the augmented Hessian = 0.010074 > 3rd lowest eigenvalue of the augmented Hessian = 0.015701 > Calculated RFO step size = 0.027111 > Trust radius is 0.018750 > Scaling factor is increased to 5.136192e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.008165 > 2nd lowest eigenvalue of the augmented Hessian = 0.009344 > 3rd lowest eigenvalue of the augmented Hessian = 0.010123 > Calculated RFO step size = 0.017897 > Trust radius is 0.018750 > > actual energy change = -1.471642e-04 > expected energy change = -1.465953e-04 > actual/expected energy change = 1.003881 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.815858e-02 1.194752e-01 -8.866252e-02 1.490088e-02 6.322355e-02 -4.691818e-02 > Atom coordinates: 1 C 2.870024e+00 3.887652e-02 -9.925531e-02 1.518751e+00 2.057257e-02 -5.252365e-02 > Atom coordinates: 2 H -7.103338e-01 2.053632e+00 -6.503017e-02 -3.758925e-01 1.086735e+00 -3.441248e-02 > Atom coordinates: 3 H -6.819201e-01 -8.810716e-01 -1.751136e+00 -3.608566e-01 -4.662430e-01 -9.266614e-01 > Atom coordinates: 4 H -7.274408e-01 -8.512984e-01 1.574445e+00 -3.849451e-01 -4.504877e-01 8.331603e-01 > Atom coordinates: 5 H 3.682174e+00 9.890090e-01 -1.748214e+00 1.948523e+00 5.233610e-01 -9.251148e-01 > Atom coordinates: 6 H 3.647950e+00 9.553639e-01 1.581963e+00 1.930412e+00 5.055568e-01 8.371389e-01 > Atom coordinates: 7 H 3.479756e+00 -1.936437e+00 -1.600007e-01 1.841407e+00 -1.024718e+00 -8.466870e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.448945e+00 7.428659e-02 -9.410034e-02 7.667487e-01 3.931077e-02 -4.979576e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.448945e+00 7.428800e-02 -9.410030e-02 7.667487e-01 3.931152e-02 -4.979573e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.293888e+00 -3.520876e+01 > Energy of MO: 1 occ -8.640972e-01 -2.351347e+01 > Energy of MO: 2 occ -5.639364e-01 -1.534561e+01 > Energy of MO: 3 occ -5.574758e-01 -1.516981e+01 > Energy of MO: 4 occ -5.050883e-01 -1.374426e+01 > Energy of MO: 5 occ -4.382501e-01 -1.192549e+01 > Energy of MO: 6 occ -4.344949e-01 -1.182330e+01 > Energy of MO: 7 unocc 1.382707e-01 3.762567e+00 > Energy of MO: 8 unocc 1.559802e-01 4.244470e+00 > Energy of MO: 9 unocc 1.634148e-01 4.446778e+00 > Energy of MO: 10 unocc 1.659685e-01 4.516270e+00 > Energy of MO: 11 unocc 1.826112e-01 4.969142e+00 > Energy of MO: 12 unocc 1.929482e-01 5.250431e+00 > Energy of MO: 13 unocc 1.952365e-01 5.312698e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230207e+01 -3.347591e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.183548e+01 5.941784e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): 2.123090e-04 5.285203e-02 1.494842e-03 5.287359e-02 5.396358e-04 1.343365e-01 3.799511e-03 1.343913e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): 2.528277e-03 1.302796e-01 3.734558e-03 1.303576e-01 6.426239e-03 3.311377e-01 9.492303e-03 3.313360e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: -2.315968e-03 -7.742752e-02 -2.239716e-03 7.749452e-02 -5.886603e-03 -1.968012e-01 -5.692792e-03 1.969715e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.602951e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.602777e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.941691e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592356e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.493373e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.663085e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.747572e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.619200e-02 > > > ====== Optimization Logs ====== > Energy difference: -1.471642e-04 [a.u.] > Max gradient: 4.699431e-03 [a.u.] > Rms gradient: 1.816799e-03 [a.u.] > > > > ========== START: GEDIIS step 33 > > GEDIIS coefficients contains negative value. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.000835 > 2nd lowest eigenvalue of the augmented Hessian = 0.069196 > 3rd lowest eigenvalue of the augmented Hessian = 0.508122 > Calculated RFO step size = 0.109854 > Trust radius is 0.037500 > Scaling factor is increased to 3.222397e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.002443 > 2nd lowest eigenvalue of the augmented Hessian = 0.023657 > 3rd lowest eigenvalue of the augmented Hessian = 0.157685 > Calculated RFO step size = 0.099713 > Trust radius is 0.037500 > Scaling factor is increased to 9.425198e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.004798 > 2nd lowest eigenvalue of the augmented Hessian = 0.012048 > 3rd lowest eigenvalue of the augmented Hessian = 0.053912 > Calculated RFO step size = 0.066928 > Trust radius is 0.037500 > Scaling factor is increased to 1.850370e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.005979 > 2nd lowest eigenvalue of the augmented Hessian = 0.009667 > 3rd lowest eigenvalue of the augmented Hessian = 0.027463 > Calculated RFO step size = 0.042472 > Trust radius is 0.037500 > Scaling factor is increased to 2.305263e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.006266 > 2nd lowest eigenvalue of the augmented Hessian = 0.009224 > 3rd lowest eigenvalue of the augmented Hessian = 0.022045 > Calculated RFO step size = 0.035724 > Trust radius is 0.037500 > > actual energy change = -2.311936e-04 > expected energy change = -2.277750e-04 > actual/expected energy change = 1.015009 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.677687e-02 1.147288e-01 -9.029969e-02 1.416971e-02 6.071187e-02 -4.778454e-02 > Atom coordinates: 1 C 2.868399e+00 3.649406e-02 -9.690735e-02 1.517891e+00 1.931182e-02 -5.128116e-02 > Atom coordinates: 2 H -7.114760e-01 2.048386e+00 -7.207961e-02 -3.764969e-01 1.083959e+00 -3.814288e-02 > Atom coordinates: 3 H -7.001175e-01 -8.702919e-01 -1.755528e+00 -3.704862e-01 -4.605386e-01 -9.289856e-01 > Atom coordinates: 4 H -7.334358e-01 -8.495614e-01 1.577718e+00 -3.881175e-01 -4.495685e-01 8.348926e-01 > Atom coordinates: 5 H 3.680329e+00 9.894974e-01 -1.749306e+00 1.947546e+00 5.236195e-01 -9.256929e-01 > Atom coordinates: 6 H 3.657771e+00 9.490540e-01 1.583432e+00 1.935609e+00 5.022177e-01 8.379160e-01 > Atom coordinates: 7 H 3.500121e+00 -1.930758e+00 -1.529195e-01 1.852184e+00 -1.021713e+00 -8.092151e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.447845e+00 7.167803e-02 -9.384025e-02 7.661665e-01 3.793038e-02 -4.965812e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.447845e+00 7.167916e-02 -9.384019e-02 7.661665e-01 3.793098e-02 -4.965809e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.292809e+00 -3.517941e+01 > Energy of MO: 1 occ -8.649914e-01 -2.353780e+01 > Energy of MO: 2 occ -5.623692e-01 -1.530297e+01 > Energy of MO: 3 occ -5.575015e-01 -1.517051e+01 > Energy of MO: 4 occ -5.059719e-01 -1.376831e+01 > Energy of MO: 5 occ -4.375550e-01 -1.190657e+01 > Energy of MO: 6 occ -4.346487e-01 -1.182749e+01 > Energy of MO: 7 unocc 1.379432e-01 3.753656e+00 > Energy of MO: 8 unocc 1.562987e-01 4.253138e+00 > Energy of MO: 9 unocc 1.632852e-01 4.443253e+00 > Energy of MO: 10 unocc 1.653699e-01 4.499979e+00 > Energy of MO: 11 unocc 1.832190e-01 4.985682e+00 > Energy of MO: 12 unocc 1.929471e-01 5.250400e+00 > Energy of MO: 13 unocc 1.948621e-01 5.302509e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230230e+01 -3.347654e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.182190e+01 5.938088e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -1.387868e-03 4.479995e-02 2.481310e-03 4.489008e-02 -3.527609e-03 1.138702e-01 6.306861e-03 1.140992e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -5.455979e-03 1.070903e-01 6.230294e-03 1.074100e-01 -1.386772e-02 2.721964e-01 1.583583e-02 2.730091e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 4.068111e-03 -6.229032e-02 -3.748984e-03 6.253550e-02 1.034011e-02 -1.583262e-01 -9.528968e-03 1.589494e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.588826e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.594374e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.833271e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.592366e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.509357e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.618596e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.712888e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.565525e-02 > > > ====== Optimization Logs ====== > Energy difference: -2.311936e-04 [a.u.] > Max gradient: 4.270696e-03 [a.u.] > Rms gradient: 1.579151e-03 [a.u.] > > > > ========== START: GEDIIS step 34 > > GEDIIS history is not sufficient. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.000479 > 2nd lowest eigenvalue of the augmented Hessian = 0.061820 > 3rd lowest eigenvalue of the augmented Hessian = 0.512146 > Calculated RFO step size = 0.087773 > Trust radius is 0.075000 > Scaling factor is increased to 1.287343e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000614 > 2nd lowest eigenvalue of the augmented Hessian = 0.048261 > 3rd lowest eigenvalue of the augmented Hessian = 0.397832 > Calculated RFO step size = 0.087334 > Trust radius is 0.075000 > Scaling factor is increased to 1.648956e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000780 > 2nd lowest eigenvalue of the augmented Hessian = 0.037977 > 3rd lowest eigenvalue of the augmented Hessian = 0.310588 > Calculated RFO step size = 0.086642 > Trust radius is 0.075000 > Scaling factor is increased to 2.095415e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000980 > 2nd lowest eigenvalue of the augmented Hessian = 0.030248 > 3rd lowest eigenvalue of the augmented Hessian = 0.244413 > Calculated RFO step size = 0.085595 > Trust radius is 0.075000 > Scaling factor is increased to 2.630585e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.001209 > 2nd lowest eigenvalue of the augmented Hessian = 0.024520 > 3rd lowest eigenvalue of the augmented Hessian = 0.194689 > Calculated RFO step size = 0.084102 > Trust radius is 0.075000 > Scaling factor is increased to 3.244803e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.001456 > 2nd lowest eigenvalue of the augmented Hessian = 0.020351 > 3rd lowest eigenvalue of the augmented Hessian = 0.157836 > Calculated RFO step size = 0.082135 > Trust radius is 0.075000 > Scaling factor is increased to 3.908832e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.001704 > 2nd lowest eigenvalue of the augmented Hessian = 0.017386 > 3rd lowest eigenvalue of the augmented Hessian = 0.131023 > Calculated RFO step size = 0.079795 > Trust radius is 0.075000 > Scaling factor is increased to 4.574630e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.001933 > 2nd lowest eigenvalue of the augmented Hessian = 0.015328 > 3rd lowest eigenvalue of the augmented Hessian = 0.111953 > Calculated RFO step size = 0.077316 > Trust radius is 0.075000 > Scaling factor is increased to 5.187500e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.002126 > 2nd lowest eigenvalue of the augmented Hessian = 0.013935 > 3rd lowest eigenvalue of the augmented Hessian = 0.098727 > Calculated RFO step size = 0.074981 > Trust radius is 0.075000 > > actual energy change = -2.477012e-04 > expected energy change = -2.346394e-04 > actual/expected energy change = 1.055667 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.292722e-02 1.057460e-01 -9.342513e-02 1.213256e-02 5.595836e-02 -4.943845e-02 > Atom coordinates: 1 C 2.866071e+00 3.195135e-02 -9.267656e-02 1.516659e+00 1.690793e-02 -4.904232e-02 > Atom coordinates: 2 H -7.137107e-01 2.038471e+00 -8.670337e-02 -3.776795e-01 1.078712e+00 -4.588145e-02 > Atom coordinates: 3 H -7.377814e-01 -8.480740e-01 -1.764700e+00 -3.904171e-01 -4.487814e-01 -9.338392e-01 > Atom coordinates: 4 H -7.459618e-01 -8.461632e-01 1.583967e+00 -3.947460e-01 -4.477703e-01 8.381995e-01 > Atom coordinates: 5 H 3.674535e+00 9.888760e-01 -1.749724e+00 1.944480e+00 5.232906e-01 -9.259140e-01 > Atom coordinates: 6 H 3.677780e+00 9.354758e-01 1.585696e+00 1.946197e+00 4.950324e-01 8.391144e-01 > Atom coordinates: 7 H 3.544509e+00 -1.918733e+00 -1.383251e-01 1.875673e+00 -1.015350e+00 -7.319848e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.445584e+00 6.672880e-02 -9.343579e-02 7.649702e-01 3.531136e-02 -4.944409e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.445584e+00 6.672942e-02 -9.343568e-02 7.649701e-01 3.531168e-02 -4.944403e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290465e+00 -3.511563e+01 > Energy of MO: 1 occ -8.670504e-01 -2.359383e+01 > Energy of MO: 2 occ -5.590656e-01 -1.521307e+01 > Energy of MO: 3 occ -5.574997e-01 -1.517046e+01 > Energy of MO: 4 occ -5.076176e-01 -1.381309e+01 > Energy of MO: 5 occ -4.362281e-01 -1.187046e+01 > Energy of MO: 6 occ -4.350168e-01 -1.183750e+01 > Energy of MO: 7 unocc 1.371744e-01 3.732735e+00 > Energy of MO: 8 unocc 1.569036e-01 4.269597e+00 > Energy of MO: 9 unocc 1.631607e-01 4.439863e+00 > Energy of MO: 10 unocc 1.641294e-01 4.466224e+00 > Energy of MO: 11 unocc 1.843962e-01 5.017717e+00 > Energy of MO: 12 unocc 1.930546e-01 5.253324e+00 > Energy of MO: 13 unocc 1.940110e-01 5.279349e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230255e+01 -3.347721e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179273e+01 5.930150e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -9.787295e-03 2.572097e-02 5.398989e-03 2.804476e-02 -2.487683e-02 6.537619e-02 1.372286e-02 7.128267e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -2.697370e-02 5.929147e-02 1.149503e-02 6.614525e-02 -6.856031e-02 1.507039e-01 2.921745e-02 1.681245e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 1.718640e-02 -3.357051e-02 -6.096039e-03 3.820357e-02 4.368348e-02 -8.532773e-02 -1.549459e-02 9.710382e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560878e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.578516e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.623267e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.596028e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.544151e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.529037e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.641264e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.460196e-02 > > > ====== Optimization Logs ====== > Energy difference: -2.477012e-04 [a.u.] > Max gradient: 3.392562e-03 [a.u.] > Rms gradient: 1.358355e-03 [a.u.] > > > > ========== START: GEDIIS step 35 > > Taking GEDIIS step. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.010750 > 2nd lowest eigenvalue of the augmented Hessian = 0.029481 > 3rd lowest eigenvalue of the augmented Hessian = 0.525030 > Calculated RFO step size = 0.082107 > Trust radius is 0.150000 > > actual energy change = 5.170299e-03 > expected energy change = -2.231745e+03 > actual/expected energy change = -0.000002 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 1.615717e-02 9.703866e-02 -1.035433e-01 8.550007e-03 5.135065e-02 -5.479274e-02 > Atom coordinates: 1 C 2.867575e+00 2.903011e-02 -9.474695e-02 1.517455e+00 1.536207e-02 -5.013792e-02 > Atom coordinates: 2 H -7.174435e-01 2.031589e+00 -7.919844e-02 -3.796548e-01 1.075070e+00 -4.191001e-02 > Atom coordinates: 3 H -7.571842e-01 -8.355897e-01 -1.771864e+00 -4.006846e-01 -4.421750e-01 -9.376299e-01 > Atom coordinates: 4 H -7.570700e-01 -8.396257e-01 1.584878e+00 -4.006242e-01 -4.443108e-01 8.386814e-01 > Atom coordinates: 5 H 3.675506e+00 9.881078e-01 -1.755689e+00 1.944994e+00 5.228841e-01 -9.290706e-01 > Atom coordinates: 6 H 3.690045e+00 9.295209e-01 1.586255e+00 1.952688e+00 4.918813e-01 8.394101e-01 > Atom coordinates: 7 H 3.570783e+00 -1.912521e+00 -1.219825e-01 1.889577e+00 -1.012063e+00 -6.455037e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.443657e+00 6.247372e-02 -9.789577e-02 7.639505e-01 3.305967e-02 -5.180421e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.443657e+00 6.247389e-02 -9.789614e-02 7.639502e-01 3.305976e-02 -5.180440e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.287998e+00 -3.504850e+01 > Energy of MO: 1 occ -8.686848e-01 -2.363831e+01 > Energy of MO: 2 occ -5.580113e-01 -1.518438e+01 > Energy of MO: 3 occ -5.559802e-01 -1.512911e+01 > Energy of MO: 4 occ -5.076675e-01 -1.381445e+01 > Energy of MO: 5 occ -4.366869e-01 -1.188295e+01 > Energy of MO: 6 occ -4.347929e-01 -1.183141e+01 > Energy of MO: 7 unocc 1.364355e-01 3.712629e+00 > Energy of MO: 8 unocc 1.571449e-01 4.276166e+00 > Energy of MO: 9 unocc 1.629937e-01 4.435319e+00 > Energy of MO: 10 unocc 1.639574e-01 4.461544e+00 > Energy of MO: 11 unocc 1.846597e-01 5.024887e+00 > Energy of MO: 12 unocc 1.926734e-01 5.242951e+00 > Energy of MO: 13 unocc 1.938697e-01 5.275505e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230252e+01 -3.347712e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.176254e+01 5.921936e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -3.617204e-03 1.685502e-02 -1.156986e-03 1.727758e-02 -9.194017e-03 4.284121e-02 -2.940765e-03 4.391523e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -3.198581e-02 2.573377e-02 -2.094175e-02 4.608553e-02 -8.129984e-02 6.540874e-02 -5.322863e-02 1.171378e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 2.836861e-02 -8.878748e-03 1.978477e-02 3.570780e-02 7.210583e-02 -2.256753e-02 5.028787e-02 9.076020e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.544901e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.572336e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.466503e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725950e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.485609e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.527346e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.573222e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.393737e-02 > > > ====== Optimization Logs ====== > Energy difference: 3.359446e-05 [a.u.] > Max gradient: 8.865647e-01 [a.u.] > Rms gradient: 2.556581e-01 [a.u.] > > > Detected hill climbing. > Rolling back molecular geometry. > > ========== START: GEDIIS step 36 > > Taking GEDIIS step. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.050769 > 2nd lowest eigenvalue of the augmented Hessian = 0.092067 > 3rd lowest eigenvalue of the augmented Hessian = 0.539911 > Calculated RFO step size = 0.711935 > Trust radius is 0.037500 > Scaling factor is increased to 2.088342e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.076925 > 2nd lowest eigenvalue of the augmented Hessian = 0.019863 > 3rd lowest eigenvalue of the augmented Hessian = 0.033052 > Calculated RFO step size = 0.045416 > Trust radius is 0.037500 > Scaling factor is increased to 2.782073e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.078009 > 2nd lowest eigenvalue of the augmented Hessian = 0.015037 > 3rd lowest eigenvalue of the augmented Hessian = 0.024872 > Calculated RFO step size = 0.034370 > Trust radius is 0.037500 > > actual energy change = 9.351290e-03 > expected energy change = 8.745776e+02 > actual/expected energy change = 0.000011 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.121802e-02 1.018982e-01 -9.785676e-02 1.122809e-02 5.392221e-02 -5.178357e-02 > Atom coordinates: 1 C 2.869515e+00 3.305772e-02 -9.462159e-02 1.518482e+00 1.749339e-02 -5.007159e-02 > Atom coordinates: 2 H -7.173167e-01 2.036817e+00 -7.924352e-02 -3.795876e-01 1.077837e+00 -4.193386e-02 > Atom coordinates: 3 H -7.255800e-01 -8.465893e-01 -1.765579e+00 -3.839604e-01 -4.479957e-01 -9.343042e-01 > Atom coordinates: 4 H -7.479829e-01 -8.452044e-01 1.584844e+00 -3.958155e-01 -4.472629e-01 8.386631e-01 > Atom coordinates: 5 H 3.673780e+00 9.874983e-01 -1.752227e+00 1.944081e+00 5.225616e-01 -9.272387e-01 > Atom coordinates: 6 H 3.681848e+00 9.356221e-01 1.583204e+00 1.948350e+00 4.951099e-01 8.377953e-01 > Atom coordinates: 7 H 3.532885e+00 -1.915550e+00 -1.344097e-01 1.869522e+00 -1.013666e+00 -7.112657e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.446219e+00 6.572568e-02 -9.576912e-02 7.653063e-01 3.478053e-02 -5.067883e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.446219e+00 6.572619e-02 -9.576925e-02 7.653061e-01 3.478080e-02 -5.067890e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290706e+00 -3.512217e+01 > Energy of MO: 1 occ -8.675229e-01 -2.360669e+01 > Energy of MO: 2 occ -5.597132e-01 -1.523069e+01 > Energy of MO: 3 occ -5.573217e-01 -1.516562e+01 > Energy of MO: 4 occ -5.067370e-01 -1.378913e+01 > Energy of MO: 5 occ -4.371460e-01 -1.189544e+01 > Energy of MO: 6 occ -4.352482e-01 -1.184380e+01 > Energy of MO: 7 unocc 1.371740e-01 3.732723e+00 > Energy of MO: 8 unocc 1.569314e-01 4.270354e+00 > Energy of MO: 9 unocc 1.633892e-01 4.446082e+00 > Energy of MO: 10 unocc 1.648617e-01 4.486152e+00 > Energy of MO: 11 unocc 1.839758e-01 5.006278e+00 > Energy of MO: 12 unocc 1.929957e-01 5.251724e+00 > Energy of MO: 13 unocc 1.944303e-01 5.290759e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230249e+01 -3.347703e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179725e+01 5.931382e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -1.242541e-02 3.404875e-02 8.710197e-03 3.727701e-02 -3.158225e-02 8.654330e-02 2.213912e-02 9.474873e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -2.592713e-02 6.179826e-02 1.266206e-03 6.702869e-02 -6.590020e-02 1.570756e-01 3.218375e-03 1.703700e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 1.350172e-02 -2.774952e-02 7.443991e-03 3.174500e-02 3.431795e-02 -7.053225e-02 1.892074e-02 8.068776e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566118e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.580735e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.586155e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.672674e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.533351e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.574077e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.658006e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.444268e-02 > > > ====== Optimization Logs ====== > Energy difference: 6.590787e-05 [a.u.] > Max gradient: 6.055631e-02 [a.u.] > Rms gradient: 1.751112e-02 [a.u.] > > > Detected hill climbing. > Rolling back molecular geometry. > > ========== START: GEDIIS step 37 > > GEDIIS coefficients contains negative value. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.000149 > 2nd lowest eigenvalue of the augmented Hessian = 0.091694 > 3rd lowest eigenvalue of the augmented Hessian = 0.616859 > Calculated RFO step size = 0.037112 > Trust radius is 0.009375 > Scaling factor is increased to 4.354503e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000634 > 2nd lowest eigenvalue of the augmented Hessian = 0.021556 > 3rd lowest eigenvalue of the augmented Hessian = 0.141674 > Calculated RFO step size = 0.036098 > Trust radius is 0.009375 > Scaling factor is increased to 1.844359e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.002064 > 2nd lowest eigenvalue of the augmented Hessian = 0.006579 > 3rd lowest eigenvalue of the augmented Hessian = 0.033508 > Calculated RFO step size = 0.026412 > Trust radius is 0.009375 > Scaling factor is increased to 5.715756e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.003470 > 2nd lowest eigenvalue of the augmented Hessian = 0.003714 > 3rd lowest eigenvalue of the augmented Hessian = 0.010970 > Calculated RFO step size = 0.012220 > Trust radius is 0.009375 > Scaling factor is increased to 8.195202e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.003901 > 2nd lowest eigenvalue of the augmented Hessian = 0.003127 > 3rd lowest eigenvalue of the augmented Hessian = 0.007756 > Calculated RFO step size = 0.008873 > Trust radius is 0.009375 > > actual energy change = 6.436056e-06 > expected energy change = -3.637944e-05 > actual/expected energy change = -0.176915 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.474882e-02 1.091071e-01 -9.075248e-02 1.309651e-02 5.773699e-02 -4.802414e-02 > Atom coordinates: 1 C 2.864940e+00 3.276704e-02 -9.229547e-02 1.516061e+00 1.733957e-02 -4.884066e-02 > Atom coordinates: 2 H -7.125428e-01 2.040277e+00 -8.754090e-02 -3.770614e-01 1.079668e+00 -4.632465e-02 > Atom coordinates: 3 H -7.384911e-01 -8.513336e-01 -1.764310e+00 -3.907926e-01 -4.505064e-01 -9.336327e-01 > Atom coordinates: 4 H -7.438545e-01 -8.468636e-01 1.581962e+00 -3.936309e-01 -4.481409e-01 8.371384e-01 > Atom coordinates: 5 H 3.673768e+00 9.888033e-01 -1.747759e+00 1.944074e+00 5.232521e-01 -9.248743e-01 > Atom coordinates: 6 H 3.674851e+00 9.365505e-01 1.585531e+00 1.944647e+00 4.956012e-01 8.390267e-01 > Atom coordinates: 7 H 3.544948e+00 -1.921759e+00 -1.407254e-01 1.875906e+00 -1.016951e+00 -7.446867e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.445837e+00 6.825717e-02 -9.231837e-02 7.651040e-01 3.612014e-02 -4.885278e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.445837e+00 6.825794e-02 -9.231815e-02 7.651039e-01 3.612055e-02 -4.885266e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290759e+00 -3.512361e+01 > Energy of MO: 1 occ -8.666631e-01 -2.358329e+01 > Energy of MO: 2 occ -5.591134e-01 -1.521437e+01 > Energy of MO: 3 occ -5.576801e-01 -1.517537e+01 > Energy of MO: 4 occ -5.079115e-01 -1.382109e+01 > Energy of MO: 5 occ -4.359115e-01 -1.186185e+01 > Energy of MO: 6 occ -4.348968e-01 -1.183424e+01 > Energy of MO: 7 unocc 1.372770e-01 3.735526e+00 > Energy of MO: 8 unocc 1.568442e-01 4.267981e+00 > Energy of MO: 9 unocc 1.631244e-01 4.438877e+00 > Energy of MO: 10 unocc 1.638875e-01 4.459642e+00 > Energy of MO: 11 unocc 1.844900e-01 5.020268e+00 > Energy of MO: 12 unocc 1.931289e-01 5.255346e+00 > Energy of MO: 13 unocc 1.939196e-01 5.276862e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230255e+01 -3.347720e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179580e+01 5.930985e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -1.019109e-02 2.316681e-02 3.352990e-03 2.553041e-02 -2.590318e-02 5.888416e-02 8.522453e-03 6.489184e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -2.591034e-02 6.560625e-02 1.593327e-02 7.231456e-02 -6.585753e-02 1.667545e-01 4.049835e-02 1.838053e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 1.571925e-02 -4.243945e-02 -1.258028e-02 4.697303e-02 3.995436e-02 -1.078703e-01 -3.197590e-02 1.193935e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561863e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.578248e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.665228e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.556822e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.541376e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.522717e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.640521e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.474442e-02 > > > ====== Optimization Logs ====== > Energy difference: 6.436056e-06 [a.u.] > Max gradient: 5.914765e-03 [a.u.] > Rms gradient: 1.966311e-03 [a.u.] > > > Detected hill climbing. > Rolling back molecular geometry. > > ========== START: GEDIIS step 38 > > GEDIIS history is not sufficient. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -170.897175 > 2nd lowest eigenvalue of the augmented Hessian = 0.001136 > 3rd lowest eigenvalue of the augmented Hessian = 0.181037 > Calculated RFO step size = 333.230077 > Trust radius is 0.002344 > Scaling factor is increased to 1.563960e+05. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.577207 > 2nd lowest eigenvalue of the augmented Hessian = 0.000001 > 3rd lowest eigenvalue of the augmented Hessian = 0.000003 > Calculated RFO step size = 0.000006 > Trust radius is 0.002344 > > actual energy change = 1.941604e-08 > expected energy change = -3.691495e-06 > actual/expected energy change = -0.005260 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.292718e-02 1.057459e-01 -9.342513e-02 1.213254e-02 5.595834e-02 -4.943845e-02 > Atom coordinates: 1 C 2.866066e+00 3.195136e-02 -9.267658e-02 1.516657e+00 1.690793e-02 -4.904233e-02 > Atom coordinates: 2 H -7.137107e-01 2.038471e+00 -8.670338e-02 -3.776794e-01 1.078712e+00 -4.588145e-02 > Atom coordinates: 3 H -7.377815e-01 -8.480740e-01 -1.764700e+00 -3.904171e-01 -4.487814e-01 -9.338392e-01 > Atom coordinates: 4 H -7.459573e-01 -8.461632e-01 1.583967e+00 -3.947436e-01 -4.477703e-01 8.381994e-01 > Atom coordinates: 5 H 3.674535e+00 9.888760e-01 -1.749724e+00 1.944480e+00 5.232906e-01 -9.259140e-01 > Atom coordinates: 6 H 3.677780e+00 9.354758e-01 1.585696e+00 1.946197e+00 4.950324e-01 8.391144e-01 > Atom coordinates: 7 H 3.544509e+00 -1.918733e+00 -1.383251e-01 1.875673e+00 -1.015350e+00 -7.319847e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.445583e+00 6.672880e-02 -9.343580e-02 7.649694e-01 3.531136e-02 -4.944409e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.445582e+00 6.672941e-02 -9.343568e-02 7.649692e-01 3.531168e-02 -4.944403e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290466e+00 -3.511565e+01 > Energy of MO: 1 occ -8.670501e-01 -2.359382e+01 > Energy of MO: 2 occ -5.590657e-01 -1.521307e+01 > Energy of MO: 3 occ -5.574999e-01 -1.517047e+01 > Energy of MO: 4 occ -5.076182e-01 -1.381311e+01 > Energy of MO: 5 occ -4.362278e-01 -1.187046e+01 > Energy of MO: 6 occ -4.350166e-01 -1.183750e+01 > Energy of MO: 7 unocc 1.371745e-01 3.732737e+00 > Energy of MO: 8 unocc 1.569035e-01 4.269597e+00 > Energy of MO: 9 unocc 1.631605e-01 4.439858e+00 > Energy of MO: 10 unocc 1.641291e-01 4.466216e+00 > Energy of MO: 11 unocc 1.843965e-01 5.017723e+00 > Energy of MO: 12 unocc 1.930546e-01 5.253325e+00 > Energy of MO: 13 unocc 1.940109e-01 5.279348e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230255e+01 -3.347721e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179273e+01 5.930152e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -9.785665e-03 2.572227e-02 5.397656e-03 2.804513e-02 -2.487269e-02 6.537951e-02 1.371948e-02 7.128362e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -2.698171e-02 5.929274e-02 1.149367e-02 6.614942e-02 -6.858067e-02 1.507071e-01 2.921399e-02 1.681351e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 1.719604e-02 -3.357047e-02 -6.096009e-03 3.820787e-02 4.370798e-02 -8.532763e-02 -1.549451e-02 9.711474e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.560855e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.578524e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.623236e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.595984e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.544104e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.529028e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.641260e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.460183e-02 > > > ====== Optimization Logs ====== > Energy difference: 1.941604e-08 [a.u.] > Max gradient: 4.105212e-01 [a.u.] > Rms gradient: 1.177964e-01 [a.u.] > > > Detected hill climbing. > Rolling back molecular geometry. > > ========== START: GEDIIS step 39 > > Taking GEDIIS step. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.000031 > 2nd lowest eigenvalue of the augmented Hessian = 0.181934 > 3rd lowest eigenvalue of the augmented Hessian = 0.411571 > Calculated RFO step size = 0.010406 > Trust radius is 0.000586 > Scaling factor is increased to 1.953570e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000573 > 2nd lowest eigenvalue of the augmented Hessian = 0.009611 > 3rd lowest eigenvalue of the augmented Hessian = 0.021167 > Calculated RFO step size = 0.009870 > Trust radius is 0.000586 > Scaling factor is increased to 3.619694e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.003231 > 2nd lowest eigenvalue of the augmented Hessian = 0.000781 > 3rd lowest eigenvalue of the augmented Hessian = 0.001613 > Calculated RFO step size = 0.002047 > Trust radius is 0.000586 > Scaling factor is increased to 1.390840e+03. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.004302 > 2nd lowest eigenvalue of the augmented Hessian = 0.000207 > 3rd lowest eigenvalue of the augmented Hessian = 0.000450 > Calculated RFO step size = 0.000619 > Trust radius is 0.000586 > Scaling factor is increased to 1.617451e+03. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.004395 > 2nd lowest eigenvalue of the augmented Hessian = 0.000178 > 3rd lowest eigenvalue of the augmented Hessian = 0.000388 > Calculated RFO step size = 0.000538 > Trust radius is 0.000586 > > actual energy change = -6.557892e-04 > expected energy change = 5.857753e-01 > actual/expected energy change = -0.001120 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.372047e-02 1.075001e-01 -9.207210e-02 1.255233e-02 5.688662e-02 -4.872246e-02 > Atom coordinates: 1 C 2.865584e+00 3.252410e-02 -9.256712e-02 1.516402e+00 1.721101e-02 -4.898441e-02 > Atom coordinates: 2 H -7.130501e-01 2.039479e+00 -8.713382e-02 -3.773298e-01 1.079246e+00 -4.610923e-02 > Atom coordinates: 3 H -7.381622e-01 -8.497018e-01 -1.764453e+00 -3.906186e-01 -4.496428e-01 -9.337085e-01 > Atom coordinates: 4 H -7.448162e-01 -8.465620e-01 1.582856e+00 -3.941398e-01 -4.479813e-01 8.376113e-01 > Atom coordinates: 5 H 3.673952e+00 9.886918e-01 -1.748527e+00 1.944172e+00 5.231931e-01 -9.252808e-01 > Atom coordinates: 6 H 3.676191e+00 9.359534e-01 1.585499e+00 1.945356e+00 4.952852e-01 8.390101e-01 > Atom coordinates: 7 H 3.544949e+00 -1.920335e+00 -1.394920e-01 1.875906e+00 -1.016197e+00 -7.381600e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.445696e+00 6.758026e-02 -9.290065e-02 7.650295e-01 3.576193e-02 -4.916090e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.445696e+00 6.758096e-02 -9.290048e-02 7.650294e-01 3.576230e-02 -4.916082e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290616e+00 -3.511972e+01 > Energy of MO: 1 occ -8.668844e-01 -2.358931e+01 > Energy of MO: 2 occ -5.590762e-01 -1.521336e+01 > Energy of MO: 3 occ -5.576109e-01 -1.517348e+01 > Energy of MO: 4 occ -5.077385e-01 -1.381638e+01 > Energy of MO: 5 occ -4.360749e-01 -1.186630e+01 > Energy of MO: 6 occ -4.349957e-01 -1.183693e+01 > Energy of MO: 7 unocc 1.372254e-01 3.734123e+00 > Energy of MO: 8 unocc 1.568805e-01 4.268969e+00 > Energy of MO: 9 unocc 1.631770e-01 4.440307e+00 > Energy of MO: 10 unocc 1.640089e-01 4.462946e+00 > Energy of MO: 11 unocc 1.844301e-01 5.018637e+00 > Energy of MO: 12 unocc 1.931146e-01 5.254959e+00 > Energy of MO: 13 unocc 1.939531e-01 5.277775e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230255e+01 -3.347722e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179438e+01 5.930601e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -1.032517e-02 2.420509e-02 4.426211e-03 2.668495e-02 -2.624396e-02 6.152321e-02 1.125031e-02 6.782639e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -2.686151e-02 6.271651e-02 1.362763e-02 6.957452e-02 -6.827516e-02 1.594095e-01 3.463799e-02 1.768408e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 1.653634e-02 -3.851143e-02 -9.201419e-03 4.290975e-02 4.203120e-02 -9.788630e-02 -2.338768e-02 1.090657e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561362e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.578490e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.645124e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.576388e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.543088e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.526865e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.640571e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.466482e-02 > > > ====== Optimization Logs ====== > Energy difference: -2.440876e-06 [a.u.] > Max gradient: 4.282989e-03 [a.u.] > Rms gradient: 1.531941e-03 [a.u.] > > > > ========== START: GEDIIS step 40 > > GEDIIS coefficients contains negative value. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.000014 > 2nd lowest eigenvalue of the augmented Hessian = 0.218803 > 3rd lowest eigenvalue of the augmented Hessian = 0.533512 > Calculated RFO step size = 0.003494 > Trust radius is 0.000146 > Scaling factor is increased to 2.623584e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000353 > 2nd lowest eigenvalue of the augmented Hessian = 0.008359 > 3rd lowest eigenvalue of the augmented Hessian = 0.020376 > Calculated RFO step size = 0.003429 > Trust radius is 0.000146 > Scaling factor is increased to 6.755255e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.003811 > 2nd lowest eigenvalue of the augmented Hessian = 0.000340 > 3rd lowest eigenvalue of the augmented Hessian = 0.000860 > Calculated RFO step size = 0.001052 > Trust radius is 0.000146 > Scaling factor is increased to 5.334005e+03. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.005565 > 2nd lowest eigenvalue of the augmented Hessian = 0.000043 > 3rd lowest eigenvalue of the augmented Hessian = 0.000110 > Calculated RFO step size = 0.000169 > Trust radius is 0.000146 > Scaling factor is increased to 6.762210e+03. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.005700 > 2nd lowest eigenvalue of the augmented Hessian = 0.000034 > 3rd lowest eigenvalue of the augmented Hessian = 0.000086 > Calculated RFO step size = 0.000134 > Trust radius is 0.000146 > > actual energy change = -8.373481e-07 > expected energy change = -7.676203e-07 > actual/expected energy change = 1.090836 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.366552e-02 1.074793e-01 -9.209578e-02 1.252325e-02 5.687559e-02 -4.873499e-02 > Atom coordinates: 1 C 2.865644e+00 3.253189e-02 -9.259582e-02 1.516433e+00 1.721514e-02 -4.899960e-02 > Atom coordinates: 2 H -7.130435e-01 2.039497e+00 -8.713193e-02 -3.773264e-01 1.079255e+00 -4.610823e-02 > Atom coordinates: 3 H -7.381594e-01 -8.496828e-01 -1.764415e+00 -3.906171e-01 -4.496328e-01 -9.336884e-01 > Atom coordinates: 4 H -7.448290e-01 -8.465556e-01 1.582838e+00 -3.941465e-01 -4.479779e-01 8.376019e-01 > Atom coordinates: 5 H 3.673915e+00 9.886736e-01 -1.748484e+00 1.944152e+00 5.231835e-01 -9.252580e-01 > Atom coordinates: 6 H 3.676178e+00 9.359414e-01 1.585478e+00 1.945349e+00 4.952789e-01 8.389988e-01 > Atom coordinates: 7 H 3.544997e+00 -1.920336e+00 -1.394835e-01 1.875932e+00 -1.016198e+00 -7.381147e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.445698e+00 6.757548e-02 -9.291981e-02 7.650305e-01 3.575940e-02 -4.917105e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.445698e+00 6.757619e-02 -9.291965e-02 7.650304e-01 3.575978e-02 -4.917096e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290610e+00 -3.511957e+01 > Energy of MO: 1 occ -8.668978e-01 -2.358968e+01 > Energy of MO: 2 occ -5.590743e-01 -1.521331e+01 > Energy of MO: 3 occ -5.576110e-01 -1.517349e+01 > Energy of MO: 4 occ -5.077240e-01 -1.381598e+01 > Energy of MO: 5 occ -4.360845e-01 -1.186656e+01 > Energy of MO: 6 occ -4.350068e-01 -1.183723e+01 > Energy of MO: 7 unocc 1.372234e-01 3.734069e+00 > Energy of MO: 8 unocc 1.568820e-01 4.269012e+00 > Energy of MO: 9 unocc 1.631864e-01 4.440562e+00 > Energy of MO: 10 unocc 1.640148e-01 4.463106e+00 > Energy of MO: 11 unocc 1.844236e-01 5.018462e+00 > Energy of MO: 12 unocc 1.931182e-01 5.255055e+00 > Energy of MO: 13 unocc 1.939532e-01 5.277779e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230255e+01 -3.347722e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179434e+01 5.930590e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -1.036507e-02 2.419701e-02 4.478346e-03 2.670179e-02 -2.634539e-02 6.150268e-02 1.138282e-02 6.786920e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -2.689017e-02 6.268071e-02 1.356855e-02 6.954178e-02 -6.834801e-02 1.593185e-01 3.448782e-02 1.767576e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 1.652510e-02 -3.848370e-02 -9.090205e-03 4.285681e-02 4.200262e-02 -9.781584e-02 -2.310500e-02 1.089312e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561380e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.578511e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.645218e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.576364e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.543190e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.527148e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.640638e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.466356e-02 > > > ====== Optimization Logs ====== > Energy difference: -8.373481e-07 [a.u.] > Max gradient: 4.689490e-03 [a.u.] > Rms gradient: 1.510414e-03 [a.u.] > > > > ========== START: GEDIIS step 41 > > GEDIIS history is not sufficient. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.000068 > 2nd lowest eigenvalue of the augmented Hessian = 0.218724 > 3rd lowest eigenvalue of the augmented Hessian = 0.474515 > Calculated RFO step size = 0.011324 > Trust radius is 0.000293 > Scaling factor is increased to 4.251737e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.002414 > 2nd lowest eigenvalue of the augmented Hessian = 0.005194 > 3rd lowest eigenvalue of the augmented Hessian = 0.012101 > Calculated RFO step size = 0.009372 > Trust radius is 0.000293 > Scaling factor is increased to 1.496088e+03. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.006144 > 2nd lowest eigenvalue of the augmented Hessian = 0.000149 > 3rd lowest eigenvalue of the augmented Hessian = 0.000372 > Calculated RFO step size = 0.000636 > Trust radius is 0.000293 > Scaling factor is increased to 3.574648e+03. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.006374 > 2nd lowest eigenvalue of the augmented Hessian = 0.000062 > 3rd lowest eigenvalue of the augmented Hessian = 0.000156 > Calculated RFO step size = 0.000269 > Trust radius is 0.000293 > > actual energy change = -1.759630e-06 > expected energy change = -1.718171e-06 > actual/expected energy change = 1.024130 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.355796e-02 1.074314e-01 -9.213440e-02 1.246634e-02 5.685025e-02 -4.875542e-02 > Atom coordinates: 1 C 2.865780e+00 3.254458e-02 -9.266410e-02 1.516505e+00 1.722185e-02 -4.903573e-02 > Atom coordinates: 2 H -7.130373e-01 2.039521e+00 -8.713122e-02 -3.773231e-01 1.079268e+00 -4.610785e-02 > Atom coordinates: 3 H -7.381765e-01 -8.496490e-01 -1.764340e+00 -3.906262e-01 -4.496149e-01 -9.336485e-01 > Atom coordinates: 4 H -7.448443e-01 -8.465271e-01 1.582793e+00 -3.941546e-01 -4.479629e-01 8.375778e-01 > Atom coordinates: 5 H 3.673854e+00 9.886531e-01 -1.748389e+00 1.944120e+00 5.231727e-01 -9.252079e-01 > Atom coordinates: 6 H 3.676153e+00 9.359216e-01 1.585441e+00 1.945336e+00 4.952684e-01 8.389791e-01 > Atom coordinates: 7 H 3.545081e+00 -1.920346e+00 -1.394646e-01 1.875976e+00 -1.016203e+00 -7.380151e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.445709e+00 6.756260e-02 -9.295893e-02 7.650360e-01 3.575259e-02 -4.919175e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.445708e+00 6.756330e-02 -9.295877e-02 7.650359e-01 3.575296e-02 -4.919166e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290598e+00 -3.511923e+01 > Energy of MO: 1 occ -8.669263e-01 -2.359045e+01 > Energy of MO: 2 occ -5.590689e-01 -1.521316e+01 > Energy of MO: 3 occ -5.576120e-01 -1.517352e+01 > Energy of MO: 4 occ -5.076931e-01 -1.381514e+01 > Energy of MO: 5 occ -4.361036e-01 -1.186708e+01 > Energy of MO: 6 occ -4.350316e-01 -1.183791e+01 > Energy of MO: 7 unocc 1.372189e-01 3.733946e+00 > Energy of MO: 8 unocc 1.568854e-01 4.269103e+00 > Energy of MO: 9 unocc 1.632070e-01 4.441124e+00 > Energy of MO: 10 unocc 1.640264e-01 4.463421e+00 > Energy of MO: 11 unocc 1.844098e-01 5.018087e+00 > Energy of MO: 12 unocc 1.931264e-01 5.255279e+00 > Energy of MO: 13 unocc 1.939524e-01 5.277756e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230256e+01 -3.347723e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179425e+01 5.930564e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -1.040318e-02 2.415997e-02 4.545593e-03 2.669443e-02 -2.644225e-02 6.140852e-02 1.155375e-02 6.785048e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -2.686814e-02 6.256892e-02 1.340880e-02 6.940146e-02 -6.829201e-02 1.590344e-01 3.408178e-02 1.764010e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 1.646496e-02 -3.840896e-02 -8.863207e-03 4.271884e-02 4.184975e-02 -9.762585e-02 -2.252803e-02 1.085805e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561444e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.578533e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.644948e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.576753e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.543343e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.527867e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.640438e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.466420e-02 > > > ====== Optimization Logs ====== > Energy difference: -1.759630e-06 [a.u.] > Max gradient: 4.632277e-03 [a.u.] > Rms gradient: 1.493361e-03 [a.u.] > > > > ========== START: GEDIIS step 42 > > GEDIIS coefficients contains negative value. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.000070 > 2nd lowest eigenvalue of the augmented Hessian = 0.219247 > 3rd lowest eigenvalue of the augmented Hessian = 0.497870 > Calculated RFO step size = 0.011147 > Trust radius is 0.000586 > Scaling factor is increased to 2.092756e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.001384 > 2nd lowest eigenvalue of the augmented Hessian = 0.010503 > 3rd lowest eigenvalue of the augmented Hessian = 0.024323 > Calculated RFO step size = 0.010561 > Trust radius is 0.000586 > Scaling factor is increased to 4.149102e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.005760 > 2nd lowest eigenvalue of the augmented Hessian = 0.000536 > 3rd lowest eigenvalue of the augmented Hessian = 0.001323 > Calculated RFO step size = 0.002134 > Trust radius is 0.000586 > Scaling factor is increased to 1.662602e+03. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.006363 > 2nd lowest eigenvalue of the augmented Hessian = 0.000134 > 3rd lowest eigenvalue of the augmented Hessian = 0.000330 > Calculated RFO step size = 0.000577 > Trust radius is 0.000586 > > actual energy change = -3.717628e-06 > expected energy change = -3.676457e-06 > actual/expected energy change = 1.011198 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.333357e-02 1.073269e-01 -9.219374e-02 1.234759e-02 5.679496e-02 -4.878682e-02 > Atom coordinates: 1 C 2.866091e+00 3.256393e-02 -9.282442e-02 1.516670e+00 1.723209e-02 -4.912056e-02 > Atom coordinates: 2 H -7.130398e-01 2.039555e+00 -8.713800e-02 -3.773244e-01 1.079286e+00 -4.611144e-02 > Atom coordinates: 3 H -7.382371e-01 -8.495787e-01 -1.764192e+00 -3.906583e-01 -4.495777e-01 -9.335701e-01 > Atom coordinates: 4 H -7.448567e-01 -8.464514e-01 1.582686e+00 -3.941612e-01 -4.479228e-01 8.375212e-01 > Atom coordinates: 5 H 3.673734e+00 9.886260e-01 -1.748179e+00 1.944056e+00 5.231583e-01 -9.250967e-01 > Atom coordinates: 6 H 3.676104e+00 9.358808e-01 1.585368e+00 1.945310e+00 4.952468e-01 8.389406e-01 > Atom coordinates: 7 H 3.545239e+00 -1.920373e+00 -1.394168e-01 1.876060e+00 -1.016218e+00 -7.377619e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.445740e+00 6.753145e-02 -9.303930e-02 7.650527e-01 3.573610e-02 -4.923428e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.445740e+00 6.753215e-02 -9.303915e-02 7.650526e-01 3.573647e-02 -4.923420e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290569e+00 -3.511845e+01 > Energy of MO: 1 occ -8.669886e-01 -2.359215e+01 > Energy of MO: 2 occ -5.590540e-01 -1.521276e+01 > Energy of MO: 3 occ -5.576167e-01 -1.517364e+01 > Energy of MO: 4 occ -5.076254e-01 -1.381330e+01 > Energy of MO: 5 occ -4.361429e-01 -1.186815e+01 > Energy of MO: 6 occ -4.350882e-01 -1.183945e+01 > Energy of MO: 7 unocc 1.372088e-01 3.733671e+00 > Energy of MO: 8 unocc 1.568926e-01 4.269300e+00 > Energy of MO: 9 unocc 1.632535e-01 4.442390e+00 > Energy of MO: 10 unocc 1.640502e-01 4.464069e+00 > Energy of MO: 11 unocc 1.843795e-01 5.017262e+00 > Energy of MO: 12 unocc 1.931459e-01 5.255809e+00 > Energy of MO: 13 unocc 1.939490e-01 5.277664e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230256e+01 -3.347724e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179403e+01 5.930504e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -1.045260e-02 2.407721e-02 4.653568e-03 2.665754e-02 -2.656787e-02 6.119818e-02 1.182819e-02 6.775673e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -2.673425e-02 6.230540e-02 1.305037e-02 6.904343e-02 -6.795171e-02 1.583646e-01 3.317075e-02 1.754909e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 1.628165e-02 -3.822819e-02 -8.396805e-03 4.239096e-02 4.138384e-02 -9.716639e-02 -2.134255e-02 1.077471e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561616e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.578551e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.644204e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.577432e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.543834e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.529654e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.639766e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.466779e-02 > > > ====== Optimization Logs ====== > Energy difference: -3.717628e-06 [a.u.] > Max gradient: 4.513020e-03 [a.u.] > Rms gradient: 1.457486e-03 [a.u.] > > > > ========== START: GEDIIS step 43 > > GEDIIS history is not sufficient. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.000064 > 2nd lowest eigenvalue of the augmented Hessian = 0.219653 > 3rd lowest eigenvalue of the augmented Hessian = 0.509743 > Calculated RFO step size = 0.010558 > Trust radius is 0.001172 > Scaling factor is increased to 9.910771e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000629 > 2nd lowest eigenvalue of the augmented Hessian = 0.022172 > 3rd lowest eigenvalue of the augmented Hessian = 0.051659 > Calculated RFO step size = 0.010439 > Trust radius is 0.001172 > Scaling factor is increased to 9.711447e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.003823 > 2nd lowest eigenvalue of the augmented Hessian = 0.002279 > 3rd lowest eigenvalue of the augmented Hessian = 0.005592 > Calculated RFO step size = 0.006363 > Trust radius is 0.001172 > Scaling factor is increased to 5.800835e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.005741 > 2nd lowest eigenvalue of the augmented Hessian = 0.000382 > 3rd lowest eigenvalue of the augmented Hessian = 0.000943 > Calculated RFO step size = 0.001574 > Trust radius is 0.001172 > Scaling factor is increased to 8.570865e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.005915 > 2nd lowest eigenvalue of the augmented Hessian = 0.000259 > 3rd lowest eigenvalue of the augmented Hessian = 0.000638 > Calculated RFO step size = 0.001094 > Trust radius is 0.001172 > > actual energy change = -6.516958e-06 > expected energy change = -6.486297e-06 > actual/expected energy change = 1.004727 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.293224e-02 1.071308e-01 -9.227507e-02 1.213522e-02 5.669116e-02 -4.882986e-02 > Atom coordinates: 1 C 2.866691e+00 3.258503e-02 -9.313396e-02 1.516988e+00 1.724325e-02 -4.928437e-02 > Atom coordinates: 2 H -7.130619e-01 2.039609e+00 -8.716195e-02 -3.773361e-01 1.079315e+00 -4.612412e-02 > Atom coordinates: 3 H -7.383829e-01 -8.494451e-01 -1.763922e+00 -3.907354e-01 -4.495070e-01 -9.334275e-01 > Atom coordinates: 4 H -7.448658e-01 -8.462945e-01 1.582465e+00 -3.941660e-01 -4.478397e-01 8.374045e-01 > Atom coordinates: 5 H 3.673511e+00 9.885957e-01 -1.747781e+00 1.943938e+00 5.231423e-01 -9.248858e-01 > Atom coordinates: 6 H 3.676008e+00 9.358013e-01 1.585232e+00 1.945260e+00 4.952047e-01 8.388689e-01 > Atom coordinates: 7 H 3.545535e+00 -1.920433e+00 -1.393139e-01 1.876217e+00 -1.016250e+00 -7.372176e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.445813e+00 6.746740e-02 -9.318233e-02 7.650913e-01 3.570221e-02 -4.930997e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.445813e+00 6.746809e-02 -9.318219e-02 7.650912e-01 3.570257e-02 -4.930989e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290515e+00 -3.511698e+01 > Energy of MO: 1 occ -8.671062e-01 -2.359535e+01 > Energy of MO: 2 occ -5.590230e-01 -1.521191e+01 > Energy of MO: 3 occ -5.576279e-01 -1.517395e+01 > Energy of MO: 4 occ -5.074993e-01 -1.380987e+01 > Energy of MO: 5 occ -4.362137e-01 -1.187007e+01 > Energy of MO: 6 occ -4.351967e-01 -1.184240e+01 > Energy of MO: 7 unocc 1.371895e-01 3.733145e+00 > Energy of MO: 8 unocc 1.569063e-01 4.269673e+00 > Energy of MO: 9 unocc 1.633420e-01 4.444799e+00 > Energy of MO: 10 unocc 1.640929e-01 4.465230e+00 > Energy of MO: 11 unocc 1.843232e-01 5.015731e+00 > Energy of MO: 12 unocc 1.931840e-01 5.256848e+00 > Energy of MO: 13 unocc 1.939411e-01 5.277447e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230257e+01 -3.347726e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179361e+01 5.930391e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -1.051080e-02 2.391817e-02 4.813480e-03 2.656549e-02 -2.671580e-02 6.079394e-02 1.223465e-02 6.752276e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -2.636919e-02 6.177467e-02 1.238031e-02 6.829873e-02 -6.702381e-02 1.570156e-01 3.146762e-02 1.735981e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 1.585839e-02 -3.785650e-02 -7.566833e-03 4.173560e-02 4.030801e-02 -9.622165e-02 -1.923298e-02 1.060813e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.561962e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.578528e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.642738e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.578269e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.544834e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.533082e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.638276e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.467706e-02 > > > ====== Optimization Logs ====== > Energy difference: -6.516958e-06 [a.u.] > Max gradient: 4.249527e-03 [a.u.] > Rms gradient: 1.378839e-03 [a.u.] > > > > ========== START: GEDIIS step 44 > > GEDIIS coefficients contains negative value. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.000053 > 2nd lowest eigenvalue of the augmented Hessian = 0.219854 > 3rd lowest eigenvalue of the augmented Hessian = 0.509071 > Calculated RFO step size = 0.009747 > Trust radius is 0.002344 > Scaling factor is increased to 4.574599e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000243 > 2nd lowest eigenvalue of the augmented Hessian = 0.048063 > 3rd lowest eigenvalue of the augmented Hessian = 0.111383 > Calculated RFO step size = 0.009728 > Trust radius is 0.002344 > Scaling factor is increased to 2.088538e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.001071 > 2nd lowest eigenvalue of the augmented Hessian = 0.010539 > 3rd lowest eigenvalue of the augmented Hessian = 0.024784 > Calculated RFO step size = 0.009357 > Trust radius is 0.002344 > Scaling factor is increased to 9.171610e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.003221 > 2nd lowest eigenvalue of the augmented Hessian = 0.002412 > 3rd lowest eigenvalue of the augmented Hessian = 0.005916 > Calculated RFO step size = 0.006337 > Trust radius is 0.002344 > Scaling factor is increased to 2.727978e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.004599 > 2nd lowest eigenvalue of the augmented Hessian = 0.000812 > 3rd lowest eigenvalue of the augmented Hessian = 0.002003 > Calculated RFO step size = 0.003013 > Trust radius is 0.002344 > Scaling factor is increased to 3.857154e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.004870 > 2nd lowest eigenvalue of the augmented Hessian = 0.000574 > 3rd lowest eigenvalue of the augmented Hessian = 0.001417 > Calculated RFO step size = 0.002251 > Trust radius is 0.002344 > > actual energy change = -1.112808e-05 > expected energy change = -1.107326e-05 > actual/expected energy change = 1.004951 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.220975e-02 1.067435e-01 -9.238839e-02 1.175289e-02 5.648624e-02 -4.888983e-02 > Atom coordinates: 1 C 2.867912e+00 3.258775e-02 -9.375005e-02 1.517634e+00 1.724470e-02 -4.961039e-02 > Atom coordinates: 2 H -7.131266e-01 2.039719e+00 -8.722514e-02 -3.773703e-01 1.079373e+00 -4.615756e-02 > Atom coordinates: 3 H -7.387505e-01 -8.491677e-01 -1.763362e+00 -3.909299e-01 -4.493602e-01 -9.331307e-01 > Atom coordinates: 4 H -7.448967e-01 -8.459486e-01 1.581951e+00 -3.941824e-01 -4.476567e-01 8.371324e-01 > Atom coordinates: 5 H 3.673029e+00 9.885836e-01 -1.746978e+00 1.943683e+00 5.231359e-01 -9.244612e-01 > Atom coordinates: 6 H 3.675785e+00 9.356216e-01 1.584932e+00 1.945142e+00 4.951096e-01 8.387100e-01 > Atom coordinates: 7 H 3.546205e+00 -1.920590e+00 -1.390702e-01 1.876571e+00 -1.016332e+00 -7.359280e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.445996e+00 6.732670e-02 -9.344924e-02 7.651879e-01 3.562775e-02 -4.945121e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.445995e+00 6.732737e-02 -9.344913e-02 7.651878e-01 3.562811e-02 -4.945115e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290414e+00 -3.511422e+01 > Energy of MO: 1 occ -8.673415e-01 -2.360175e+01 > Energy of MO: 2 occ -5.589573e-01 -1.521012e+01 > Energy of MO: 3 occ -5.576542e-01 -1.517466e+01 > Energy of MO: 4 occ -5.072578e-01 -1.380330e+01 > Energy of MO: 5 occ -4.363480e-01 -1.187373e+01 > Energy of MO: 6 occ -4.354114e-01 -1.184824e+01 > Energy of MO: 7 unocc 1.371510e-01 3.732100e+00 > Energy of MO: 8 unocc 1.569355e-01 4.270467e+00 > Energy of MO: 9 unocc 1.635169e-01 4.449556e+00 > Energy of MO: 10 unocc 1.641735e-01 4.467425e+00 > Energy of MO: 11 unocc 1.842168e-01 5.012833e+00 > Energy of MO: 12 unocc 1.932618e-01 5.258962e+00 > Energy of MO: 13 unocc 1.939239e-01 5.276980e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230258e+01 -3.347729e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179286e+01 5.930185e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -1.052635e-02 2.355569e-02 5.024148e-03 2.628529e-02 -2.675533e-02 5.987259e-02 1.277011e-02 6.681056e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -2.532583e-02 6.059572e-02 1.104216e-02 6.659706e-02 -6.437186e-02 1.540190e-01 2.806637e-02 1.692729e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 1.479948e-02 -3.704003e-02 -6.018009e-03 4.033863e-02 3.761653e-02 -9.414639e-02 -1.529626e-02 1.025306e-01 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.562741e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.578343e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.639618e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.579189e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.546733e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.540264e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.634745e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.470291e-02 > > > ====== Optimization Logs ====== > Energy difference: -1.112808e-05 [a.u.] > Max gradient: 3.752491e-03 [a.u.] > Rms gradient: 1.232958e-03 [a.u.] > > > > ========== START: GEDIIS step 45 > > GEDIIS history is not sufficient. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.000043 > 2nd lowest eigenvalue of the augmented Hessian = 0.220445 > 3rd lowest eigenvalue of the augmented Hessian = 0.422169 > Calculated RFO step size = 0.009821 > Trust radius is 0.004687 > Scaling factor is increased to 2.304635e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000100 > 2nd lowest eigenvalue of the augmented Hessian = 0.095653 > 3rd lowest eigenvalue of the augmented Hessian = 0.183248 > Calculated RFO step size = 0.009817 > Trust radius is 0.004687 > Scaling factor is increased to 5.309082e+00. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000229 > 2nd lowest eigenvalue of the augmented Hessian = 0.041523 > 3rd lowest eigenvalue of the augmented Hessian = 0.079697 > Calculated RFO step size = 0.009795 > Trust radius is 0.004687 > Scaling factor is increased to 1.220278e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.000520 > 2nd lowest eigenvalue of the augmented Hessian = 0.018067 > 3rd lowest eigenvalue of the augmented Hessian = 0.035012 > Calculated RFO step size = 0.009681 > Trust radius is 0.004687 > Scaling factor is increased to 2.772327e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.001120 > 2nd lowest eigenvalue of the augmented Hessian = 0.007956 > 3rd lowest eigenvalue of the augmented Hessian = 0.016102 > Calculated RFO step size = 0.009171 > Trust radius is 0.004687 > Scaling factor is increased to 5.966493e+01. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.002031 > 2nd lowest eigenvalue of the augmented Hessian = 0.003699 > 3rd lowest eigenvalue of the augmented Hessian = 0.008415 > Calculated RFO step size = 0.007700 > Trust radius is 0.004687 > Scaling factor is increased to 1.078101e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.002796 > 2nd lowest eigenvalue of the augmented Hessian = 0.002048 > 3rd lowest eigenvalue of the augmented Hessian = 0.005044 > Calculated RFO step size = 0.005842 > Trust radius is 0.004687 > Scaling factor is increased to 1.478010e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.003152 > 2nd lowest eigenvalue of the augmented Hessian = 0.001494 > 3rd lowest eigenvalue of the augmented Hessian = 0.003739 > Calculated RFO step size = 0.004794 > Trust radius is 0.004687 > Scaling factor is increased to 1.662620e+02. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.003271 > 2nd lowest eigenvalue of the augmented Hessian = 0.001329 > 3rd lowest eigenvalue of the augmented Hessian = 0.003336 > Calculated RFO step size = 0.004419 > Trust radius is 0.004687 > > actual energy change = -1.382112e-05 > expected energy change = -1.514699e-05 > actual/expected energy change = 0.912466 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.117990e-02 1.059636e-01 -9.253019e-02 1.120792e-02 5.607355e-02 -4.896487e-02 > Atom coordinates: 1 C 2.870169e+00 3.258088e-02 -9.481615e-02 1.518828e+00 1.724106e-02 -5.017454e-02 > Atom coordinates: 2 H -7.131912e-01 2.039936e+00 -8.739057e-02 -3.774045e-01 1.079488e+00 -4.624510e-02 > Atom coordinates: 3 H -7.396927e-01 -8.486338e-01 -1.762289e+00 -3.914285e-01 -4.490776e-01 -9.325634e-01 > Atom coordinates: 4 H -7.449871e-01 -8.452344e-01 1.580750e+00 -3.942302e-01 -4.472788e-01 8.364967e-01 > Atom coordinates: 5 H 3.671864e+00 9.885759e-01 -1.745316e+00 1.943067e+00 5.231318e-01 -9.235812e-01 > Atom coordinates: 6 H 3.675387e+00 9.352950e-01 1.584273e+00 1.944931e+00 4.949368e-01 8.383610e-01 > Atom coordinates: 7 H 3.547638e+00 -1.920934e+00 -1.385708e-01 1.877329e+00 -1.016515e+00 -7.332850e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.446445e+00 6.703881e-02 -9.389123e-02 7.654255e-01 3.547541e-02 -4.968510e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.446444e+00 6.703946e-02 -9.389116e-02 7.654254e-01 3.547575e-02 -4.968506e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290273e+00 -3.511040e+01 > Energy of MO: 1 occ -8.677770e-01 -2.361360e+01 > Energy of MO: 2 occ -5.588356e-01 -1.520681e+01 > Energy of MO: 3 occ -5.577177e-01 -1.517639e+01 > Energy of MO: 4 occ -5.068627e-01 -1.379255e+01 > Energy of MO: 5 occ -4.365757e-01 -1.187992e+01 > Energy of MO: 6 occ -4.357869e-01 -1.185846e+01 > Energy of MO: 7 unocc 1.370854e-01 3.730314e+00 > Energy of MO: 8 unocc 1.569982e-01 4.272173e+00 > Energy of MO: 9 unocc 1.638276e-01 4.458012e+00 > Energy of MO: 10 unocc 1.643081e-01 4.471086e+00 > Energy of MO: 11 unocc 1.840477e-01 5.008234e+00 > Energy of MO: 12 unocc 1.934092e-01 5.262974e+00 > Energy of MO: 13 unocc 1.938942e-01 5.276173e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230259e+01 -3.347732e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179203e+01 5.929960e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -1.054714e-02 2.268827e-02 5.309298e-03 2.557710e-02 -2.680815e-02 5.766783e-02 1.349489e-02 6.501052e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -2.274154e-02 5.805771e-02 8.762488e-03 6.296552e-02 -5.780323e-02 1.475680e-01 2.227203e-02 1.600424e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 1.219440e-02 -3.536945e-02 -3.453191e-03 3.757161e-02 3.099507e-02 -8.990019e-02 -8.777137e-03 9.549752e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.564361e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.577512e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.632399e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.579630e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.549471e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.553008e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.628313e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.475904e-02 > > > ====== Optimization Logs ====== > Energy difference: -1.382112e-05 [a.u.] > Max gradient: 2.775842e-03 [a.u.] > Rms gradient: 9.616522e-04 [a.u.] > > > > ========== START: GEDIIS step 46 > > GEDIIS coefficients contains negative value. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.000011 > 2nd lowest eigenvalue of the augmented Hessian = 0.220011 > 3rd lowest eigenvalue of the augmented Hessian = 0.462169 > Calculated RFO step size = 0.004743 > Trust radius is 0.009375 > > actual energy change = -7.004503e-06 > expected energy change = -5.336269e-06 > actual/expected energy change = 1.312622 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.077934e-02 1.056088e-01 -9.236035e-02 1.099595e-02 5.588576e-02 -4.887499e-02 > Atom coordinates: 1 C 2.872255e+00 3.221905e-02 -9.566849e-02 1.519932e+00 1.704959e-02 -5.062559e-02 > Atom coordinates: 2 H -7.133143e-01 2.040274e+00 -8.748602e-02 -3.774696e-01 1.079666e+00 -4.629561e-02 > Atom coordinates: 3 H -7.407241e-01 -8.482766e-01 -1.760874e+00 -3.919743e-01 -4.488886e-01 -9.318142e-01 > Atom coordinates: 4 H -7.452317e-01 -8.444128e-01 1.579065e+00 -3.943596e-01 -4.468440e-01 8.356051e-01 > Atom coordinates: 5 H 3.670634e+00 9.890691e-01 -1.744061e+00 1.942416e+00 5.233928e-01 -9.229173e-01 > Atom coordinates: 6 H 3.674399e+00 9.348442e-01 1.583429e+00 1.944408e+00 4.946983e-01 8.379147e-01 > Atom coordinates: 7 H 3.549570e+00 -1.921776e+00 -1.379353e-01 1.878352e+00 -1.016960e+00 -7.299219e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.447061e+00 6.677656e-02 -9.414097e-02 7.657518e-01 3.533663e-02 -4.981725e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.447061e+00 6.677718e-02 -9.414093e-02 7.657517e-01 3.533696e-02 -4.981723e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290190e+00 -3.510813e+01 > Energy of MO: 1 occ -8.681447e-01 -2.362361e+01 > Energy of MO: 2 occ -5.587310e-01 -1.520397e+01 > Energy of MO: 3 occ -5.577806e-01 -1.517810e+01 > Energy of MO: 4 occ -5.065769e-01 -1.378477e+01 > Energy of MO: 5 occ -4.367401e-01 -1.188440e+01 > Energy of MO: 6 occ -4.360928e-01 -1.186678e+01 > Energy of MO: 7 unocc 1.370335e-01 3.728902e+00 > Energy of MO: 8 unocc 1.570597e-01 4.273845e+00 > Energy of MO: 9 unocc 1.640533e-01 4.464153e+00 > Energy of MO: 10 unocc 1.644289e-01 4.474373e+00 > Energy of MO: 11 unocc 1.839313e-01 5.005066e+00 > Energy of MO: 12 unocc 1.935204e-01 5.266001e+00 > Energy of MO: 13 unocc 1.938838e-01 5.275889e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230260e+01 -3.347734e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179174e+01 5.929883e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -9.156938e-03 2.163790e-02 4.617627e-03 2.394516e-02 -2.327462e-02 5.499808e-02 1.173684e-02 6.086255e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -1.777272e-02 5.548556e-02 6.621609e-03 5.863755e-02 -4.517375e-02 1.410303e-01 1.683045e-02 1.490418e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 8.615778e-03 -3.384766e-02 -2.003982e-03 3.498445e-02 2.189913e-02 -8.603218e-02 -5.093615e-03 8.892161e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566231e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.575876e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.629899e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.572999e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.547417e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.563962e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.619062e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.487729e-02 > > > ====== Optimization Logs ====== > Energy difference: -7.004503e-06 [a.u.] > Max gradient: 1.292914e-03 [a.u.] > Rms gradient: 5.858705e-04 [a.u.] > > > > ========== START: GEDIIS step 47 > > GEDIIS history is not sufficient. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -0.000005 > 2nd lowest eigenvalue of the augmented Hessian = 0.218778 > 3rd lowest eigenvalue of the augmented Hessian = 0.291645 > Calculated RFO step size = 0.003434 > Trust radius is 0.018750 > > actual energy change = -3.845352e-06 > expected energy change = -2.395666e-06 > actual/expected energy change = 1.605128 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.111751e-02 1.054558e-01 -9.221084e-02 1.117491e-02 5.580482e-02 -4.879587e-02 > Atom coordinates: 1 C 2.873385e+00 3.160016e-02 -9.602183e-02 1.520530e+00 1.672209e-02 -5.081256e-02 > Atom coordinates: 2 H -7.135327e-01 2.040362e+00 -8.746944e-02 -3.775852e-01 1.079713e+00 -4.628683e-02 > Atom coordinates: 3 H -7.415198e-01 -8.478898e-01 -1.759845e+00 -3.923954e-01 -4.486839e-01 -9.312697e-01 > Atom coordinates: 4 H -7.457163e-01 -8.437720e-01 1.577743e+00 -3.946161e-01 -4.465049e-01 8.349059e-01 > Atom coordinates: 5 H 3.669729e+00 9.897474e-01 -1.743789e+00 1.941937e+00 5.237518e-01 -9.227732e-01 > Atom coordinates: 6 H 3.673764e+00 9.344571e-01 1.582917e+00 1.944072e+00 4.944934e-01 8.376435e-01 > Atom coordinates: 7 H 3.551141e+00 -1.922412e+00 -1.372152e-01 1.879183e+00 -1.017297e+00 -7.261116e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.447598e+00 6.649413e-02 -9.421555e-02 7.660360e-01 3.518718e-02 -4.985672e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.447598e+00 6.649472e-02 -9.421552e-02 7.660360e-01 3.518749e-02 -4.985670e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290181e+00 -3.510789e+01 > Energy of MO: 1 occ -8.683226e-01 -2.362845e+01 > Energy of MO: 2 occ -5.586655e-01 -1.520218e+01 > Energy of MO: 3 occ -5.578161e-01 -1.517907e+01 > Energy of MO: 4 occ -5.065151e-01 -1.378309e+01 > Energy of MO: 5 occ -4.367764e-01 -1.188538e+01 > Energy of MO: 6 occ -4.362164e-01 -1.187015e+01 > Energy of MO: 7 unocc 1.370110e-01 3.728289e+00 > Energy of MO: 8 unocc 1.571022e-01 4.275002e+00 > Energy of MO: 9 unocc 1.641219e-01 4.466020e+00 > Energy of MO: 10 unocc 1.644760e-01 4.475657e+00 > Energy of MO: 11 unocc 1.839175e-01 5.004690e+00 > Energy of MO: 12 unocc 1.935616e-01 5.267121e+00 > Energy of MO: 13 unocc 1.938839e-01 5.275891e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230260e+01 -3.347735e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179195e+01 5.929939e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.969267e-03 2.105081e-02 3.707347e-03 2.248225e-02 -1.771411e-02 5.350584e-02 9.423138e-03 5.714420e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -1.246854e-02 5.325955e-02 5.278539e-03 5.495368e-02 -3.169187e-02 1.353723e-01 1.341671e-02 1.396784e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 5.499272e-03 -3.220874e-02 -1.571192e-03 3.271259e-02 1.397776e-02 -8.186647e-02 -3.993572e-03 8.314713e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567523e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574008e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.627882e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.565623e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.542073e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.569373e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.611402e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.498959e-02 > > > ====== Optimization Logs ====== > Energy difference: -3.845352e-06 [a.u.] > Max gradient: 1.341484e-03 [a.u.] > Rms gradient: 5.669991e-04 [a.u.] > > > > ========== START: GEDIIS step 48 > > Taking GEDIIS step. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -263.724437 > 2nd lowest eigenvalue of the augmented Hessian = 0.000018 > 3rd lowest eigenvalue of the augmented Hessian = 0.032189 > Calculated RFO step size = 1825.708259 > Trust radius is 0.037500 > Scaling factor is increased to 5.355411e+04. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.163958 > 2nd lowest eigenvalue of the augmented Hessian = 0.000000 > 3rd lowest eigenvalue of the augmented Hessian = 0.000004 > Calculated RFO step size = 0.000019 > Trust radius is 0.037500 > > actual energy change = -3.756533e-05 > expected energy change = 3.637916e-02 > actual/expected energy change = -0.001033 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.093989e-02 1.055364e-01 -9.227631e-02 1.108091e-02 5.584743e-02 -4.883052e-02 > Atom coordinates: 1 C 2.872790e+00 3.192512e-02 -9.583585e-02 1.520215e+00 1.689404e-02 -5.071415e-02 > Atom coordinates: 2 H -7.134181e-01 2.040316e+00 -8.747838e-02 -3.775246e-01 1.079689e+00 -4.629156e-02 > Atom coordinates: 3 H -7.411014e-01 -8.480930e-01 -1.760386e+00 -3.921739e-01 -4.487915e-01 -9.315561e-01 > Atom coordinates: 4 H -7.454616e-01 -8.441089e-01 1.578438e+00 -3.944813e-01 -4.466832e-01 8.352733e-01 > Atom coordinates: 5 H 3.670205e+00 9.893911e-01 -1.743931e+00 1.942189e+00 5.235632e-01 -9.228487e-01 > Atom coordinates: 6 H 3.674098e+00 9.346605e-01 1.583173e+00 1.944249e+00 4.946010e-01 8.377791e-01 > Atom coordinates: 7 H 3.550316e+00 -1.922078e+00 -1.375935e-01 1.878746e+00 -1.017120e+00 -7.281135e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.447316e+00 6.664250e-02 -9.417145e-02 7.658866e-01 3.526569e-02 -4.983339e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.447316e+00 6.664311e-02 -9.417142e-02 7.658865e-01 3.526601e-02 -4.983337e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290186e+00 -3.510803e+01 > Energy of MO: 1 occ -8.682296e-01 -2.362592e+01 > Energy of MO: 2 occ -5.586995e-01 -1.520311e+01 > Energy of MO: 3 occ -5.577981e-01 -1.517858e+01 > Energy of MO: 4 occ -5.065478e-01 -1.378398e+01 > Energy of MO: 5 occ -4.367570e-01 -1.188486e+01 > Energy of MO: 6 occ -4.361523e-01 -1.186840e+01 > Energy of MO: 7 unocc 1.370229e-01 3.728614e+00 > Energy of MO: 8 unocc 1.570802e-01 4.274403e+00 > Energy of MO: 9 unocc 1.640875e-01 4.465083e+00 > Energy of MO: 10 unocc 1.644500e-01 4.474947e+00 > Energy of MO: 11 unocc 1.839248e-01 5.004890e+00 > Energy of MO: 12 unocc 1.935411e-01 5.266563e+00 > Energy of MO: 13 unocc 1.938829e-01 5.275865e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230260e+01 -3.347735e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179185e+01 5.929912e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -8.124636e-03 2.135261e-02 4.175211e-03 2.322447e-02 -2.065077e-02 5.427294e-02 1.061233e-02 5.903074e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -1.526271e-02 5.442233e-02 6.002289e-03 5.683985e-02 -3.879394e-02 1.383278e-01 1.525630e-02 1.444725e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 7.138071e-03 -3.306972e-02 -1.827078e-03 3.388062e-02 1.814317e-02 -8.405486e-02 -4.643969e-03 8.611597e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.566854e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574976e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.628800e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.569404e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.544989e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.566639e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.615367e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.493099e-02 > > > ====== Optimization Logs ====== > Energy difference: 1.781279e-06 [a.u.] > Max gradient: 1.164156e-01 [a.u.] > Rms gradient: 3.347883e-02 [a.u.] > > > Detected hill climbing. > Rolling back molecular geometry. > > ========== START: GEDIIS step 49 > > GEDIIS coefficients contains negative value. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -549.719647 > 2nd lowest eigenvalue of the augmented Hessian = -0.000042 > 3rd lowest eigenvalue of the augmented Hessian = 0.032890 > Calculated RFO step size = 5286421.163283 > Trust radius is 0.009375 > Scaling factor is increased to 6.202734e+08. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.002883 > 2nd lowest eigenvalue of the augmented Hessian = -0.000001 > 3rd lowest eigenvalue of the augmented Hessian = 0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.009375 > > actual energy change = 9.698908e-13 > expected energy change = -4.648122e-12 > actual/expected energy change = -0.208663 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.111751e-02 1.054558e-01 -9.221084e-02 1.117491e-02 5.580482e-02 -4.879587e-02 > Atom coordinates: 1 C 2.873385e+00 3.160016e-02 -9.602183e-02 1.520530e+00 1.672209e-02 -5.081256e-02 > Atom coordinates: 2 H -7.135327e-01 2.040362e+00 -8.746944e-02 -3.775852e-01 1.079713e+00 -4.628683e-02 > Atom coordinates: 3 H -7.415198e-01 -8.478898e-01 -1.759845e+00 -3.923954e-01 -4.486839e-01 -9.312697e-01 > Atom coordinates: 4 H -7.457163e-01 -8.437720e-01 1.577743e+00 -3.946161e-01 -4.465049e-01 8.349059e-01 > Atom coordinates: 5 H 3.669729e+00 9.897474e-01 -1.743789e+00 1.941937e+00 5.237518e-01 -9.227732e-01 > Atom coordinates: 6 H 3.673764e+00 9.344571e-01 1.582917e+00 1.944072e+00 4.944934e-01 8.376435e-01 > Atom coordinates: 7 H 3.551141e+00 -1.922412e+00 -1.372152e-01 1.879183e+00 -1.017297e+00 -7.261116e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.447598e+00 6.649413e-02 -9.421555e-02 7.660360e-01 3.518718e-02 -4.985672e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.447598e+00 6.649472e-02 -9.421552e-02 7.660360e-01 3.518749e-02 -4.985670e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290181e+00 -3.510789e+01 > Energy of MO: 1 occ -8.683226e-01 -2.362845e+01 > Energy of MO: 2 occ -5.586655e-01 -1.520218e+01 > Energy of MO: 3 occ -5.578161e-01 -1.517907e+01 > Energy of MO: 4 occ -5.065151e-01 -1.378309e+01 > Energy of MO: 5 occ -4.367764e-01 -1.188539e+01 > Energy of MO: 6 occ -4.362164e-01 -1.187015e+01 > Energy of MO: 7 unocc 1.370110e-01 3.728288e+00 > Energy of MO: 8 unocc 1.571022e-01 4.275002e+00 > Energy of MO: 9 unocc 1.641219e-01 4.466020e+00 > Energy of MO: 10 unocc 1.644760e-01 4.475656e+00 > Energy of MO: 11 unocc 1.839175e-01 5.004690e+00 > Energy of MO: 12 unocc 1.935616e-01 5.267121e+00 > Energy of MO: 13 unocc 1.938839e-01 5.275891e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230260e+01 -3.347735e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179195e+01 5.929939e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.976050e-03 2.105354e-02 3.709451e-03 2.248726e-02 -1.773135e-02 5.351278e-02 9.428485e-03 5.715693e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -1.247532e-02 5.326228e-02 5.280643e-03 5.495807e-02 -3.170911e-02 1.353792e-01 1.342206e-02 1.396895e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 5.499271e-03 -3.220874e-02 -1.571193e-03 3.271259e-02 1.397776e-02 -8.186646e-02 -3.993574e-03 8.314712e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567489e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574040e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.627841e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.565622e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.542042e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.569352e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.611548e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.498879e-02 > > > ====== Optimization Logs ====== > Energy difference: 9.698908e-13 [a.u.] > Max gradient: 1.344096e-03 [a.u.] > Rms gradient: 5.885292e-04 [a.u.] > > > Detected hill climbing. > Rolling back molecular geometry. > > ========== START: GEDIIS step 50 > > GEDIIS history is not sufficient. > Taking RFO step. > Lowest eigenvalue of the augmented Hessian = -929745.168557 > 2nd lowest eigenvalue of the augmented Hessian = -540.283146 > 3rd lowest eigenvalue of the augmented Hessian = -0.001037 > Calculated RFO step size = 659897155.870210 > Trust radius is 0.002344 > Scaling factor is increased to 3.097117e+11. > Recalculating RFO step... > Lowest eigenvalue of the augmented Hessian = -0.003073 > 2nd lowest eigenvalue of the augmented Hessian = -0.000002 > 3rd lowest eigenvalue of the augmented Hessian = -0.000000 > Calculated RFO step size = 0.000000 > Trust radius is 0.002344 > > actual energy change = 1.424638e-12 > expected energy change = -9.921695e-15 > actual/expected energy change = -143.588187 > | i-th | atom type | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Atom coordinates: 0 C 2.111751e-02 1.054558e-01 -9.221084e-02 1.117491e-02 5.580482e-02 -4.879587e-02 > Atom coordinates: 1 C 2.873385e+00 3.160016e-02 -9.602183e-02 1.520530e+00 1.672209e-02 -5.081256e-02 > Atom coordinates: 2 H -7.135327e-01 2.040362e+00 -8.746944e-02 -3.775852e-01 1.079713e+00 -4.628683e-02 > Atom coordinates: 3 H -7.415198e-01 -8.478898e-01 -1.759845e+00 -3.923954e-01 -4.486839e-01 -9.312697e-01 > Atom coordinates: 4 H -7.457163e-01 -8.437720e-01 1.577743e+00 -3.946161e-01 -4.465049e-01 8.349059e-01 > Atom coordinates: 5 H 3.669729e+00 9.897474e-01 -1.743789e+00 1.941937e+00 5.237518e-01 -9.227732e-01 > Atom coordinates: 6 H 3.673764e+00 9.344571e-01 1.582917e+00 1.944072e+00 4.944934e-01 8.376435e-01 > Atom coordinates: 7 H 3.551141e+00 -1.922412e+00 -1.372152e-01 1.879183e+00 -1.017297e+00 -7.261116e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Mass: 1.447598e+00 6.649413e-02 -9.421555e-02 7.660360e-01 3.518718e-02 -4.985672e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | | x[angst.] | y[angst.] | z[angst.] | > Center of Core: 1.447598e+00 6.649472e-02 -9.421552e-02 7.660360e-01 3.518749e-02 -4.985670e-02 > > | i-th | occ/unocc | e[a.u.] | e[eV] | > Energy of MO: 0 occ -1.290181e+00 -3.510789e+01 > Energy of MO: 1 occ -8.683226e-01 -2.362845e+01 > Energy of MO: 2 occ -5.586655e-01 -1.520218e+01 > Energy of MO: 3 occ -5.578161e-01 -1.517907e+01 > Energy of MO: 4 occ -5.065151e-01 -1.378309e+01 > Energy of MO: 5 occ -4.367764e-01 -1.188539e+01 > Energy of MO: 6 occ -4.362164e-01 -1.187015e+01 > Energy of MO: 7 unocc 1.370110e-01 3.728288e+00 > Energy of MO: 8 unocc 1.571022e-01 4.275002e+00 > Energy of MO: 9 unocc 1.641219e-01 4.466020e+00 > Energy of MO: 10 unocc 1.644760e-01 4.475657e+00 > Energy of MO: 11 unocc 1.839175e-01 5.004690e+00 > Energy of MO: 12 unocc 1.935616e-01 5.267121e+00 > Energy of MO: 13 unocc 1.938839e-01 5.275891e+00 > > | [a.u.] | [eV] | > Electronic energy(SCF): -1.230260e+01 -3.347735e+02 > Note that this electronic energy includes core-repulsions. > > | [a.u.] | [eV] | > Core repulsion energy: 2.179195e+01 5.929939e+02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Total Dipole moment(SCF): -6.972459e-03 2.105208e-02 3.708400e-03 2.248460e-02 -1.772223e-02 5.350905e-02 9.425815e-03 5.715017e-02 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Electronic Dipole moment(SCF): -1.247173e-02 5.326082e-02 5.279592e-03 5.495574e-02 -3.169998e-02 1.353755e-01 1.341939e-02 1.396836e-01 > > | x[a.u.] | y[a.u.] | z[a.u.] | magnitude[a.u.] | | x[debye] | y[debye] | z[debye] | magnitude[debye] | > Core Dipole moment: 5.499272e-03 -3.220874e-02 -1.571192e-03 3.271259e-02 1.397776e-02 -8.186647e-02 -3.993572e-03 8.314713e-02 > > | k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.567504e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.574026e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 8.627852e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.565616e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.542051e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.569368e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.611481e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.498926e-02 > > > ====== Optimization Logs ====== > Energy difference: 1.424638e-12 [a.u.] > Max gradient: 1.348812e-03 [a.u.] > Rms gradient: 6.271170e-04 [a.u.] > > > Detected hill climbing. > Rolling back molecular geometry. > Error in optimization::GEDIIS::Optimize: Optimization did not met convergence criterion. > Total steps = 50 > > key value pairs: > backtrace: > ../src/molds() [0x10019544] > ../src/molds() [0x100199e4] > ../src/molds() [0x100cac4c] > ../src/molds() [0x100d606c] > ../src/molds() [0x100d6830] > ../src/molds() [0x10014398] > /lib/powerpc-linux-gnu/libc.so.6(+0x218d4) [0xedbc8d4] > /lib/powerpc-linux-gnu/libc.so.6(__libc_start_main+0xdc) [0xedbcadc] < Current Heap(Leaked): 0.010752[MB]. > Current Heap(Leaked): 0.021952[MB]. < >>>>> The MolDS finished normally! <<<<< > >>>>> The MolDS finished abnormally.............. <<<<< --------------------------------------------------- --------- Test of PM3/HF-MC --------------------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_MC.in > temp.dat command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_MC.in > temp.dat command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -1.206200e+00 -3.282263e+01 > Energy of MO: 1 occ -7.853760e-01 -2.137134e+01 > Energy of MO: 2 occ -5.446507e-01 -1.482082e+01 > Energy of MO: 3 occ -5.225707e-01 -1.421999e+01 > Energy of MO: 4 occ -4.792528e-01 -1.304124e+01 > Energy of MO: 5 occ -4.315462e-01 -1.174307e+01 > Energy of MO: 6 occ -3.655747e-01 -9.947873e+00 > Energy of MO: 7 unocc -6.550095e-03 -1.782386e-01 > Energy of MO: 8 unocc 1.161092e-01 3.159518e+00 > Energy of MO: 9 unocc 1.504181e-01 4.093117e+00 > Energy of MO: 10 unocc 1.634998e-01 4.449092e+00 > Energy of MO: 11 unocc 1.775048e-01 4.830190e+00 > Energy of MO: 12 unocc 2.145111e-01 5.837190e+00 > Energy of MO: 13 unocc 2.271689e-01 6.181630e+00 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): -1.186369e+01 -3.228300e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 1.782288e+00 2.064869e-01 -4.372784e-01 1.846727e+00 4.530126e+00 5.248375e-01 -1.111451e+00 4.693913e+00 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 1.809975e+00 2.178225e-01 -4.231340e-01 1.871497e+00 4.600499e+00 5.536497e-01 -1.075499e+00 4.756871e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 2.758089e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -6.330389e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 -3.511091e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 1.575006e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -3.603003e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 2.487977e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.562272e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 8.820043e-02 < (inc. core rep.): -1.212596e+01 -3.299667e+02 > (inc. core rep.): -1.186369e+01 -3.228300e+02 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -1.271964e+00 -3.461217e+01 > Energy of MO: 1 occ -8.291853e-01 -2.256346e+01 > Energy of MO: 2 occ -5.682851e-01 -1.546395e+01 > Energy of MO: 3 occ -5.650163e-01 -1.537500e+01 > Energy of MO: 4 occ -4.988099e-01 -1.357342e+01 > Energy of MO: 5 occ -4.428338e-01 -1.205022e+01 > Energy of MO: 6 occ -4.381819e-01 -1.192363e+01 > Energy of MO: 7 unocc 1.463971e-01 3.983699e+00 > Energy of MO: 8 unocc 1.484583e-01 4.039788e+00 > Energy of MO: 9 unocc 1.508791e-01 4.105663e+00 > Energy of MO: 10 unocc 1.555044e-01 4.231525e+00 > Energy of MO: 11 unocc 1.735243e-01 4.721873e+00 > Energy of MO: 12 unocc 1.807296e-01 4.917943e+00 > Energy of MO: 13 unocc 1.841642e-01 5.011404e+00 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): -1.212515e+01 -3.299449e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.192107e+01 5.965076e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): -1.165361e-01 -1.995928e-02 3.496548e-02 1.232949e-01 -2.962053e-01 -5.073145e-02 8.887340e-02 3.133843e-01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): -1.227498e-01 5.499318e-02 3.201476e-02 1.382632e-01 -3.119990e-01 1.397787e-01 8.137341e-02 3.514301e-01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: 6.213735e-03 -7.495246e-02 2.950721e-03 7.526745e-02 1.579374e-02 -1.905102e-01 7.499986e-03 1.913108e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173822e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.162068e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.360773e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.717887e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.803428e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.633530e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.820359e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.022929e-02 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -1.273259e+00 -3.464743e+01 > Energy of MO: 1 occ -8.334050e-01 -2.267829e+01 > Energy of MO: 2 occ -5.685217e-01 -1.547039e+01 > Energy of MO: 3 occ -5.640913e-01 -1.534983e+01 > Energy of MO: 4 occ -5.004722e-01 -1.361865e+01 > Energy of MO: 5 occ -4.441118e-01 -1.208499e+01 > Energy of MO: 6 occ -4.380185e-01 -1.191919e+01 > Energy of MO: 7 unocc 1.457976e-01 3.967386e+00 > Energy of MO: 8 unocc 1.483949e-01 4.038063e+00 > Energy of MO: 9 unocc 1.533384e-01 4.172583e+00 > Energy of MO: 10 unocc 1.562829e-01 4.252708e+00 > Energy of MO: 11 unocc 1.747087e-01 4.754103e+00 > Energy of MO: 12 unocc 1.807492e-01 4.918476e+00 > Energy of MO: 13 unocc 1.851313e-01 5.037720e+00 < Electronic energy(SCF): -1.212315e+01 -3.298903e+02 > Electronic energy(SCF): -1.212603e+01 -3.299686e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.194429e+01 5.971393e+02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): -2.770720e-02 -2.351210e-03 1.886511e-02 3.360222e-02 -7.042469e-02 -5.976180e-03 4.795033e-02 8.540835e-02 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 1.173179e-02 6.123476e-02 5.795645e-02 8.512509e-02 2.981924e-02 1.556433e-01 1.473106e-01 2.163664e-01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -3.943899e-02 -6.358597e-02 -3.909134e-02 8.442003e-02 -1.002439e-01 -1.616194e-01 -9.936031e-02 2.145744e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.157261e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.128580e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.248771e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.412746e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.679967e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.648596e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.873612e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 3.994728e-02 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.194429e+01 5.971393e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): -1.212603e+01 -3.299686e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 7.418867e-04 4.109299e-02 1.574854e-03 3.925895e-04 2.174548e-02 8.333770e-04 > Atom coordinates: 1 C 2.823615e+00 -2.504742e-02 5.354307e-03 1.494193e+00 -1.325452e-02 2.833377e-03 > Atom coordinates: 2 H -6.606623e-01 1.970692e+00 3.464580e-03 -3.496074e-01 1.042845e+00 1.833377e-03 > Atom coordinates: 3 H -6.948663e-01 -9.803040e-01 -1.736973e+00 -3.677074e-01 -5.187545e-01 -9.191666e-01 > Atom coordinates: 4 H -7.170751e-01 -9.923601e-01 1.622892e+00 -3.794598e-01 -5.251343e-01 8.587972e-01 > Atom coordinates: 5 H 3.496806e+00 8.990163e-01 -1.665036e+00 1.850430e+00 4.757389e-01 -8.810991e-01 > Atom coordinates: 6 H 3.458941e+00 9.935150e-01 1.721226e+00 1.830393e+00 5.257455e-01 9.108334e-01 > Atom coordinates: 7 H 3.515633e+00 -1.962206e+00 1.574854e-03 1.860393e+00 -1.038355e+00 8.333770e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -1.275805e+00 -3.471669e+01 > Energy of MO: 1 occ -8.325286e-01 -2.265444e+01 > Energy of MO: 2 occ -5.715873e-01 -1.555381e+01 > Energy of MO: 3 occ -5.639165e-01 -1.534507e+01 > Energy of MO: 4 occ -4.988861e-01 -1.357549e+01 > Energy of MO: 5 occ -4.454651e-01 -1.212182e+01 > Energy of MO: 6 occ -4.378079e-01 -1.191345e+01 > Energy of MO: 7 unocc 1.460978e-01 3.975554e+00 > Energy of MO: 8 unocc 1.490039e-01 4.054634e+00 > Energy of MO: 9 unocc 1.541655e-01 4.195089e+00 > Energy of MO: 10 unocc 1.564197e-01 4.256430e+00 > Energy of MO: 11 unocc 1.736190e-01 4.724451e+00 > Energy of MO: 12 unocc 1.805107e-01 4.911984e+00 > Energy of MO: 13 unocc 1.864446e-01 5.073455e+00 < Electronic energy(SCF): -1.212305e+01 -3.298876e+02 > Electronic energy(SCF): -1.212501e+01 -3.299409e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.197810e+01 5.980594e+02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): -3.396468e-02 -2.814960e-02 3.760406e-02 5.796606e-02 -8.632962e-02 -7.154916e-02 9.557999e-02 1.473351e-01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): -3.972047e-02 3.539873e-02 1.017540e-01 1.148245e-01 -1.009594e-01 8.997463e-02 2.586328e-01 2.918547e-01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: 5.755793e-03 -6.354833e-02 -6.414991e-02 9.048056e-02 1.462977e-02 -1.615238e-01 -1.630528e-01 2.299787e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.154035e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.157803e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.244069e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.387940e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.992696e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.660021e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.898151e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 3.935509e-02 < Core repulsion: 2.190779e+01 5.961461e+02 > Core repulsion: 2.197810e+01 5.980594e+02 < (inc. core rep.): -1.212575e+01 -3.299611e+02 > (inc. core rep.): -1.212501e+01 -3.299409e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C -2.111176e-03 4.109062e-02 3.156755e-03 -1.117186e-03 2.174422e-02 1.670483e-03 > Atom coordinates: 1 C 2.820762e+00 -2.504980e-02 6.936208e-03 1.492683e+00 -1.325578e-02 3.670483e-03 > Atom coordinates: 2 H -5.783777e-01 1.970761e+00 -4.215870e-02 -3.060643e-01 1.042882e+00 -2.230942e-02 > Atom coordinates: 3 H -6.977194e-01 -9.803064e-01 -1.735391e+00 -3.692172e-01 -5.187558e-01 -9.183295e-01 > Atom coordinates: 4 H -7.199282e-01 -9.923625e-01 1.624474e+00 -3.809696e-01 -5.251356e-01 8.596343e-01 > Atom coordinates: 5 H 3.493953e+00 8.990139e-01 -1.663454e+00 1.848920e+00 4.757377e-01 -8.802620e-01 > Atom coordinates: 6 H 3.456088e+00 9.935126e-01 1.722808e+00 1.828883e+00 5.257442e-01 9.116705e-01 > Atom coordinates: 7 H 3.512779e+00 -1.962208e+00 3.156755e-03 1.858883e+00 -1.038356e+00 1.670483e-03 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -1.275666e+00 -3.471292e+01 > Energy of MO: 1 occ -8.338371e-01 -2.269004e+01 > Energy of MO: 2 occ -5.711235e-01 -1.554119e+01 > Energy of MO: 3 occ -5.636240e-01 -1.533711e+01 > Energy of MO: 4 occ -4.997477e-01 -1.359894e+01 > Energy of MO: 5 occ -4.455091e-01 -1.212302e+01 > Energy of MO: 6 occ -4.375857e-01 -1.190741e+01 > Energy of MO: 7 unocc 1.461110e-01 3.975913e+00 > Energy of MO: 8 unocc 1.485791e-01 4.043076e+00 > Energy of MO: 9 unocc 1.543999e-01 4.201469e+00 > Energy of MO: 10 unocc 1.565938e-01 4.261169e+00 > Energy of MO: 11 unocc 1.741871e-01 4.739911e+00 > Energy of MO: 12 unocc 1.804659e-01 4.910766e+00 > Energy of MO: 13 unocc 1.866526e-01 5.079116e+00 < Electronic energy(SCF): -1.212612e+01 -3.299710e+02 > Electronic energy(SCF): -1.212513e+01 -3.299442e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.197771e+01 5.980487e+02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): -5.850513e-02 -2.950659e-02 3.124323e-02 7.259220e-02 -1.487052e-01 -7.499830e-02 7.941237e-02 1.845110e-01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): -8.564656e-02 2.144269e-02 8.661610e-02 1.236829e-01 -2.176919e-01 5.450189e-02 2.201562e-01 3.143708e-01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: 2.714144e-02 -5.094928e-02 -5.537287e-02 7.999151e-02 6.898667e-02 -1.295002e-01 -1.407438e-01 2.033182e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.137600e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.155351e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.275980e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.378503e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.978799e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.630062e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.758450e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 3.907718e-02 < Core repulsion: 2.188459e+01 5.955148e+02 > Core repulsion: 2.197771e+01 5.980487e+02 < (inc. core rep.): -1.212612e+01 -3.299710e+02 > (inc. core rep.): -1.212513e+01 -3.299442e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C -3.461212e-03 4.029526e-02 2.602677e-03 -1.831595e-03 2.132333e-02 1.377277e-03 > Atom coordinates: 1 C 2.819412e+00 -2.584515e-02 6.382129e-03 1.491968e+00 -1.367667e-02 3.377277e-03 > Atom coordinates: 2 H -5.797277e-01 1.969966e+00 -4.271278e-02 -3.067787e-01 1.042461e+00 -2.260263e-02 > Atom coordinates: 3 H -6.990694e-01 -9.811017e-01 -1.735945e+00 -3.699316e-01 -5.191767e-01 -9.186227e-01 > Atom coordinates: 4 H -7.212782e-01 -9.931578e-01 1.623919e+00 -3.816840e-01 -5.255565e-01 8.593411e-01 > Atom coordinates: 5 H 3.492602e+00 8.982186e-01 -1.664008e+00 1.848206e+00 4.753168e-01 -8.805552e-01 > Atom coordinates: 6 H 3.454738e+00 9.927172e-01 1.722253e+00 1.828168e+00 5.253233e-01 9.113773e-01 > Atom coordinates: 7 H 3.551716e+00 -1.939269e+00 1.913681e-02 1.879487e+00 -1.026217e+00 1.012677e-02 < Transition Rate: 0.400000 > Transition Rate: 0.800000 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_MC.in > temp.dat command: diff c2h6_pm3_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- --------- Test of PM3/CIS-singlet-MC ---------- --------- Without Davidson for the CIS ---------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_directCIS_singlet_MC.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -1.315813e+00 -3.580537e+01 > Energy of MO: 1 occ -7.880373e-01 -2.144376e+01 > Energy of MO: 2 occ -5.392292e-01 -1.467329e+01 > Energy of MO: 3 occ -5.334021e-01 -1.451473e+01 > Energy of MO: 4 occ -4.693122e-01 -1.277074e+01 > Energy of MO: 5 occ -4.632874e-01 -1.260679e+01 > Energy of MO: 6 occ -4.013454e-01 -1.092125e+01 > Energy of MO: 7 unocc 2.855173e-02 7.769383e-01 > Energy of MO: 8 unocc 1.366979e-01 3.719770e+00 > Energy of MO: 9 unocc 1.458133e-01 3.967813e+00 > Energy of MO: 10 unocc 1.525048e-01 4.149900e+00 > Energy of MO: 11 unocc 1.733366e-01 4.716768e+00 > Energy of MO: 12 unocc 1.775955e-01 4.832659e+00 > Energy of MO: 13 unocc 2.118981e-01 5.766088e+00 < Electronic energy(SCF): -1.212596e+01 -3.299667e+02 > Electronic energy(SCF): -1.193585e+01 -3.247937e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): -1.095075e+00 -3.084178e-02 -1.722072e-02 1.095644e+00 -2.783403e+00 -7.839199e-02 -4.377072e-02 2.784851e+00 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): -1.067388e+00 -1.950619e-02 -3.076323e-03 1.067571e+00 -2.713030e+00 -4.957980e-02 -7.819236e-03 2.713494e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 8.794343e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.421597e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.439490e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 4.257726e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 4.237031e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.766059e-03 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.653473e-03 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.454244e-03 < Excitation energies: 1 2.692493e-01 7.326706e+00 -6.090879e-01 (6 -> 8) < Excitation energies: 2 2.853618e-01 7.765152e+00 8.573696e-01 (6 -> 7) < Excitation energies: 3 2.895809e-01 7.879962e+00 -7.894735e-01 (5 -> 7) < Excitation energies: 4 2.934327e-01 7.984775e+00 7.664218e-01 (6 -> 10) < Excitation energies: 5 2.951240e-01 8.030797e+00 5.755698e-01 (6 -> 12) < Excitation energies: 6 3.012362e-01 8.197119e+00 5.901889e-01 (5 -> 13) < Excitation energies: 7 3.232280e-01 8.795551e+00 7.109278e-01 (6 -> 9) < Excitation energies: 8 3.247585e-01 8.837200e+00 8.508117e-01 (4 -> 7) < Excitation energies: 9 3.350517e-01 9.117294e+00 8.497680e-01 (6 -> 11) < Excitation energies: 10 3.402924e-01 9.259902e+00 8.920155e-01 (5 -> 11) < Excitation energies: 11 3.425944e-01 9.322544e+00 5.908558e-01 (5 -> 9) < Excitation energies: 12 3.464747e-01 9.428131e+00 5.803904e-01 (5 -> 8) < Excitation energies: 13 3.490881e-01 9.499246e+00 6.903454e-01 (5 -> 12) < Excitation energies: 14 3.606868e-01 9.814866e+00 5.942548e-01 (6 -> 12) < Excitation energies: 15 3.618430e-01 9.846328e+00 6.409886e-01 (6 -> 13) < Excitation energies: 16 3.879885e-01 1.055779e+01 8.831510e-01 (4 -> 8) < Excitation energies: 17 3.940770e-01 1.072347e+01 8.997927e-01 (4 -> 9) < Excitation energies: 18 4.002150e-01 1.089049e+01 8.967807e-01 (4 -> 10) < Excitation energies: 19 4.018487e-01 1.093495e+01 9.719655e-01 (4 -> 12) < Excitation energies: 20 4.052586e-01 1.102774e+01 9.665813e-01 (4 -> 13) < Excitation energies: 21 4.123003e-01 1.121935e+01 8.585628e-01 (4 -> 11) < Excitation energies: 22 4.336865e-01 1.180131e+01 -7.758796e-01 (3 -> 7) < Excitation energies: 23 4.391969e-01 1.195125e+01 7.673005e-01 (2 -> 7) < Excitation energies: 24 4.635314e-01 1.261343e+01 8.269670e-01 (3 -> 8) < Excitation energies: 25 4.691340e-01 1.276589e+01 7.569170e-01 (3 -> 9) < Excitation energies: 26 4.719833e-01 1.284342e+01 7.527175e-01 (2 -> 8) < Excitation energies: 27 4.755831e-01 1.294138e+01 8.423186e-01 (2 -> 9) < Excitation energies: 28 4.765290e-01 1.296712e+01 8.264832e-01 (3 -> 10) < Excitation energies: 29 4.811608e-01 1.309316e+01 6.626313e-01 (2 -> 10) < Excitation energies: 30 4.873764e-01 1.326229e+01 5.356953e-01 (3 -> 12) < Excitation energies: 31 4.887782e-01 1.330044e+01 7.903449e-01 (3 -> 11) < Excitation energies: 32 4.931974e-01 1.342069e+01 8.266399e-01 (2 -> 11) < Excitation energies: 33 4.949827e-01 1.346927e+01 -7.421999e-01 (2 -> 12) < Excitation energies: 34 5.032875e-01 1.369526e+01 7.210432e-01 (2 -> 13) < Excitation energies: 35 5.036422e-01 1.370491e+01 6.324255e-01 (3 -> 13) < Excitation energies: 36 7.092532e-01 1.929992e+01 9.173550e-01 (1 -> 7) < Excitation energies: 37 7.140467e-01 1.943036e+01 9.307018e-01 (1 -> 8) < Excitation energies: 38 7.171695e-01 1.951533e+01 9.462074e-01 (1 -> 9) < Excitation energies: 39 7.269535e-01 1.978157e+01 9.547449e-01 (1 -> 10) < Excitation energies: 40 7.439535e-01 2.024417e+01 9.833087e-01 (1 -> 12) < Excitation energies: 41 7.468233e-01 2.032226e+01 9.741888e-01 (1 -> 11) < Excitation energies: 42 7.477853e-01 2.034844e+01 9.754320e-01 (1 -> 13) < Excitation energies: 43 1.107625e+00 3.014025e+01 -7.755024e-01 (0 -> 7) < Excitation energies: 44 1.149009e+00 3.126638e+01 9.354525e-01 (0 -> 8) < Excitation energies: 45 1.152999e+00 3.137495e+01 9.464152e-01 (0 -> 9) < Excitation energies: 46 1.162344e+00 3.162924e+01 9.557928e-01 (0 -> 10) < Excitation energies: 47 1.171343e+00 3.187412e+01 8.386448e-01 (0 -> 11) < Excitation energies: 48 1.176330e+00 3.200982e+01 9.933799e-01 (0 -> 12) < Excitation energies: 49 1.181425e+00 3.214846e+01 9.928423e-01 (0 -> 13) > Excitation energies: 1 9.995217e-02 2.719859e+00 9.824827e-01 (6 -> 7) > Excitation energies: 2 2.157214e-01 5.870124e+00 9.663176e-01 (5 -> 7) > Excitation energies: 3 2.207695e-01 6.007492e+00 9.656803e-01 (4 -> 7) > Excitation energies: 4 2.616532e-01 7.120002e+00 7.844617e-01 (6 -> 8) > Excitation energies: 5 2.711075e-01 7.377269e+00 7.428127e-01 (6 -> 9) > Excitation energies: 6 2.770518e-01 7.539023e+00 6.960471e-01 (6 -> 10) > Excitation energies: 7 2.812712e-01 7.653839e+00 7.432064e-01 (3 -> 7) > Excitation energies: 8 2.861381e-01 7.786277e+00 6.540136e-01 (2 -> 7) > Excitation energies: 9 2.883924e-01 7.847621e+00 4.621640e-01 (5 -> 11) > Excitation energies: 10 3.031957e-01 8.250440e+00 -6.433444e-01 (5 -> 8) > Excitation energies: 11 3.085698e-01 8.396678e+00 -6.032326e-01 (6 -> 12) > Excitation energies: 12 3.216000e-01 8.751253e+00 7.409901e-01 (6 -> 11) > Excitation energies: 13 3.234887e-01 8.802647e+00 5.925381e-01 (5 -> 9) > Excitation energies: 14 3.253433e-01 8.853113e+00 5.851385e-01 (6 -> 12) > Excitation energies: 15 3.383148e-01 9.206087e+00 5.100402e-01 (3 -> 8) > Excitation energies: 16 3.430645e-01 9.335334e+00 5.039437e-01 (4 -> 13) > Excitation energies: 17 3.449486e-01 9.386605e+00 6.644464e-01 (4 -> 9) > Excitation energies: 18 3.476911e-01 9.461233e+00 8.001227e-01 (6 -> 13) > Excitation energies: 19 3.609493e-01 9.822008e+00 -6.098582e-01 (4 -> 11) > Excitation energies: 20 3.648123e-01 9.927127e+00 5.075236e-01 (4 -> 8) > Excitation energies: 21 3.665368e-01 9.974055e+00 5.655172e-01 (5 -> 10) > Excitation energies: 22 4.030454e-01 1.096751e+01 4.066237e-01 (4 -> 11) > Excitation energies: 23 4.035776e-01 1.098199e+01 -4.267042e-01 (4 -> 12) > Excitation energies: 24 4.396543e-01 1.196370e+01 7.402644e-01 (3 -> 9) > Excitation energies: 25 4.428518e-01 1.205071e+01 6.119723e-01 (2 -> 9) > Excitation energies: 26 4.469383e-01 1.216191e+01 -5.758096e-01 (2 -> 8) > Excitation energies: 27 4.482327e-01 1.219713e+01 6.971179e-01 (3 -> 10) > Excitation energies: 28 4.496203e-01 1.223489e+01 5.049163e-01 (2 -> 9) > Excitation energies: 29 4.566987e-01 1.242750e+01 5.716932e-01 (2 -> 10) > Excitation energies: 30 4.668128e-01 1.270272e+01 8.450510e-01 (3 -> 11) > Excitation energies: 31 4.711839e-01 1.282167e+01 7.999316e-01 (3 -> 12) > Excitation energies: 32 4.760434e-01 1.295391e+01 8.014108e-01 (2 -> 11) > Excitation energies: 33 4.786118e-01 1.302379e+01 8.508087e-01 (2 -> 12) > Excitation energies: 34 5.079916e-01 1.382327e+01 9.180558e-01 (3 -> 13) > Excitation energies: 35 5.147264e-01 1.400653e+01 9.128119e-01 (2 -> 13) > Excitation energies: 36 5.571692e-01 1.516147e+01 9.860132e-01 (1 -> 7) > Excitation energies: 37 6.635506e-01 1.805628e+01 9.682088e-01 (1 -> 8) > Excitation energies: 38 6.659127e-01 1.812055e+01 9.468495e-01 (1 -> 9) > Excitation energies: 39 6.704635e-01 1.824439e+01 9.371352e-01 (1 -> 10) > Excitation energies: 40 7.081654e-01 1.927031e+01 9.551857e-01 (1 -> 11) > Excitation energies: 41 7.110878e-01 1.934984e+01 9.401782e-01 (1 -> 12) > Excitation energies: 42 7.485667e-01 2.036970e+01 9.790852e-01 (1 -> 13) > Excitation energies: 43 1.044916e+00 2.843385e+01 9.859703e-01 (0 -> 7) > Excitation energies: 44 1.191584e+00 3.242490e+01 9.745501e-01 (0 -> 8) > Excitation energies: 45 1.195510e+00 3.253173e+01 9.749187e-01 (0 -> 9) > Excitation energies: 46 1.200847e+00 3.267696e+01 9.773683e-01 (0 -> 10) > Excitation energies: 47 1.222636e+00 3.326988e+01 9.777935e-01 (0 -> 11) > Excitation energies: 48 1.226650e+00 3.337912e+01 9.806858e-01 (0 -> 12) > Excitation energies: 49 1.263158e+00 3.437257e+01 9.875685e-01 (0 -> 13) < Total dipole moment: 0 -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 < Total dipole moment: 1 -2.481910e-02 -8.193952e-02 -1.653058e-02 8.719710e-02 -6.308388e-02 -2.082695e-01 -4.201655e-02 2.216330e-01 < Total dipole moment: 2 -3.897313e-02 -3.848382e-02 -3.566963e-02 6.536231e-02 -9.905982e-02 -9.781612e-02 -9.066318e-02 1.661344e-01 < Total dipole moment: 3 -9.143994e-02 -5.150514e-02 -4.032905e-02 1.124299e-01 -2.324172e-01 -1.309130e-01 -1.025062e-01 2.857683e-01 < Total dipole moment: 4 1.043005e-01 8.521569e-02 2.357815e-02 1.367342e-01 2.651054e-01 2.165967e-01 5.992968e-02 3.475437e-01 < Total dipole moment: 5 6.136801e-02 4.044671e-02 9.203236e-03 7.407205e-02 1.559820e-01 1.028053e-01 2.339230e-02 1.882724e-01 < Total dipole moment: 6 1.579476e-02 2.971093e-02 5.732276e-03 3.413316e-02 4.014628e-02 7.551766e-02 1.456999e-02 8.675785e-02 < Total dipole moment: 7 -1.877718e-02 -1.127666e-01 -9.607304e-03 1.147222e-01 -4.772683e-02 -2.866241e-01 -2.441933e-02 2.915948e-01 < Total dipole moment: 8 -1.021154e-01 -6.574314e-02 -5.457577e-02 1.331474e-01 -2.595516e-01 -1.671024e-01 -1.387178e-01 3.384271e-01 < Total dipole moment: 9 1.872865e-02 -1.616807e-02 -4.880447e-03 2.521880e-02 4.760350e-02 -4.109516e-02 -1.240486e-02 6.409981e-02 < Total dipole moment: 10 -3.567218e-02 -3.174745e-02 -5.693828e-03 4.809183e-02 -9.066965e-02 -8.069398e-02 -1.447227e-02 1.222373e-01 < Total dipole moment: 11 -4.608258e-02 -1.014867e-01 -1.989905e-02 1.132216e-01 -1.171302e-01 -2.579535e-01 -5.057834e-02 2.877806e-01 < Total dipole moment: 12 -2.256161e-02 -8.379659e-02 -1.780586e-02 8.858862e-02 -5.734591e-02 -2.129897e-01 -4.525799e-02 2.251698e-01 < Total dipole moment: 13 1.788377e-02 -2.108934e-02 -2.122683e-03 2.773257e-02 4.545601e-02 -5.360377e-02 -5.395323e-03 7.048917e-02 < Total dipole moment: 14 4.509204e-02 1.927922e-02 8.383813e-03 4.975207e-02 1.146126e-01 4.900290e-02 2.130953e-02 1.264572e-01 < Total dipole moment: 15 4.702750e-02 8.175319e-03 7.118331e-03 4.826067e-02 1.195320e-01 2.077959e-02 1.809300e-02 1.226664e-01 < Total dipole moment: 16 -6.418639e-02 -5.469067e-02 -5.516997e-02 1.007705e-01 -1.631456e-01 -1.390098e-01 -1.402281e-01 2.561330e-01 < Total dipole moment: 17 -5.675696e-02 -1.853971e-01 -7.156132e-03 1.940223e-01 -1.442618e-01 -4.712326e-01 -1.818908e-02 4.931556e-01 < Total dipole moment: 18 9.646258e-02 1.124838e-01 2.131851e-02 1.497067e-01 2.451835e-01 2.859053e-01 5.418626e-02 3.805167e-01 < Total dipole moment: 19 3.092566e-02 -2.606535e-02 -1.070249e-02 4.183709e-02 7.860519e-02 -6.625153e-02 -2.720302e-02 1.063393e-01 < Total dipole moment: 20 -3.169170e-02 -2.757919e-02 -1.563037e-02 4.482504e-02 -8.055229e-02 -7.009932e-02 -3.972845e-02 1.139339e-01 < Total dipole moment: 21 -4.544101e-02 -5.112496e-02 -2.245302e-02 7.199156e-02 -1.154996e-01 -1.299467e-01 -5.706990e-02 1.829843e-01 < Total dipole moment: 22 -1.370129e-01 -6.868753e-02 -3.641791e-02 1.575334e-01 -3.482520e-01 -1.745863e-01 -9.256510e-02 4.004100e-01 < Total dipole moment: 23 -8.037588e-02 -3.578590e-02 -5.086798e-02 1.016291e-01 -2.042952e-01 -9.095871e-02 -1.292935e-01 2.583153e-01 < Total dipole moment: 24 -8.605657e-02 -5.952327e-02 -3.675041e-02 1.109024e-01 -2.187340e-01 -1.512931e-01 -9.341025e-02 2.818859e-01 < Total dipole moment: 25 -7.589704e-02 -1.366126e-01 -9.352272e-03 1.565594e-01 -1.929111e-01 -3.472347e-01 -2.377111e-02 3.979343e-01 < Total dipole moment: 26 -6.082474e-02 -6.729329e-02 -3.836304e-02 9.848735e-02 -1.546011e-01 -1.710425e-01 -9.750914e-02 2.503299e-01 < Total dipole moment: 27 -5.179928e-02 -1.444904e-01 -1.103225e-02 1.538908e-01 -1.316607e-01 -3.672582e-01 -2.804119e-02 3.911514e-01 < Total dipole moment: 28 3.548421e-02 6.724772e-02 2.429402e-02 7.982220e-02 9.019189e-02 1.709267e-01 6.174926e-02 2.028878e-01 < Total dipole moment: 29 3.967060e-02 5.526455e-02 5.261469e-03 6.823203e-02 1.008326e-01 1.404685e-01 1.337332e-02 1.734286e-01 < Total dipole moment: 30 8.141835e-03 1.909074e-02 -1.735468e-04 2.075515e-02 2.069449e-02 4.852384e-02 -4.411120e-04 5.275433e-02 < Total dipole moment: 31 -6.886189e-02 -3.267510e-02 -8.116677e-03 7.665183e-02 -1.750295e-01 -8.305183e-02 -2.063054e-02 1.948296e-01 < Total dipole moment: 32 -2.994064e-02 -5.479513e-03 -2.328298e-02 3.832185e-02 -7.610153e-02 -1.392754e-02 -5.917946e-02 9.740445e-02 < Total dipole moment: 33 -1.369097e-02 -2.123413e-02 -1.105333e-02 2.757729e-02 -3.479898e-02 -5.397178e-02 -2.809477e-02 7.009449e-02 < Total dipole moment: 34 -2.260702e-02 -1.300922e-02 -1.064289e-02 2.817070e-02 -5.746132e-02 -3.306616e-02 -2.705153e-02 7.160279e-02 < Total dipole moment: 35 -2.377035e-02 -1.591624e-02 -7.711328e-03 2.962804e-02 -6.041822e-02 -4.045506e-02 -1.960024e-02 7.530699e-02 < Total dipole moment: 36 -8.084799e-02 -6.336854e-02 -5.646654e-02 1.172196e-01 -2.054951e-01 -1.610668e-01 -1.435237e-01 2.979426e-01 < Total dipole moment: 37 -3.972223e-02 -5.101624e-02 -5.460464e-02 8.462966e-02 -1.009639e-01 -1.296704e-01 -1.387912e-01 2.151072e-01 < Total dipole moment: 38 -2.205876e-02 -1.948506e-01 7.184167e-04 1.960966e-01 -5.606778e-02 -4.952610e-01 1.826034e-03 4.984279e-01 < Total dipole moment: 39 1.356997e-01 1.283428e-01 2.846139e-02 1.889348e-01 3.449144e-01 3.262150e-01 7.234164e-02 4.802244e-01 < Total dipole moment: 40 6.055888e-02 -2.439874e-02 -6.975164e-03 6.566071e-02 1.539253e-01 -6.201542e-02 -1.772910e-02 1.668929e-01 < Total dipole moment: 41 -1.172409e-03 -3.531115e-02 -1.084302e-02 3.695704e-02 -2.979966e-03 -8.975201e-02 -2.756022e-02 9.393545e-02 < Total dipole moment: 42 -1.348026e-03 -2.704361e-02 -1.076649e-02 2.913917e-02 -3.426341e-03 -6.873801e-02 -2.736569e-02 7.406440e-02 < Total dipole moment: 43 -1.152645e-01 -8.562352e-02 -5.651433e-02 1.543086e-01 -2.929731e-01 -2.176333e-01 -1.436451e-01 3.922135e-01 < Total dipole moment: 44 -9.484123e-02 -7.692594e-02 -6.751944e-02 1.395397e-01 -2.410624e-01 -1.955263e-01 -1.716173e-01 3.546747e-01 < Total dipole moment: 45 -7.304335e-02 -2.178390e-01 -1.060895e-02 2.300037e-01 -1.856577e-01 -5.536915e-01 -2.696528e-02 5.846112e-01 < Total dipole moment: 46 8.245651e-02 9.978343e-02 1.685998e-02 1.305376e-01 2.095836e-01 2.536242e-01 4.285380e-02 3.317936e-01 < Total dipole moment: 47 -7.844070e-02 -6.845067e-02 -3.640787e-02 1.102904e-01 -1.993764e-01 -1.739843e-01 -9.253959e-02 2.803303e-01 < Total dipole moment: 48 7.874246e-03 -5.059963e-02 -1.872072e-02 5.452332e-02 2.001434e-02 -1.286115e-01 -4.758335e-02 1.385845e-01 < Total dipole moment: 49 -5.487432e-02 -5.067466e-02 -2.311265e-02 7.818764e-02 -1.394766e-01 -1.288022e-01 -5.874650e-02 1.987332e-01 > Total dipole moment: 0 -1.095075e+00 -3.084178e-02 -1.722072e-02 1.095644e+00 -2.783403e+00 -7.839199e-02 -4.377072e-02 2.784851e+00 > Total dipole moment: 1 -2.746997e+00 -5.352469e-02 -3.092096e-02 2.747693e+00 -6.982172e+00 -1.360462e-01 -7.859325e-02 6.983940e+00 > Total dipole moment: 2 -1.778067e+00 -1.245858e-01 5.471708e-03 1.782435e+00 -4.519396e+00 -3.166656e-01 1.390770e-02 4.530498e+00 > Total dipole moment: 3 -1.924340e+00 1.310084e-01 -1.010969e-02 1.928820e+00 -4.891184e+00 3.329901e-01 -2.569628e-02 4.902574e+00 > Total dipole moment: 4 -2.494708e+00 -8.324375e-02 -5.210282e-02 2.496640e+00 -6.340917e+00 -2.115845e-01 -1.324322e-01 6.345828e+00 > Total dipole moment: 5 -2.089918e+00 -4.640397e-02 -1.062765e-02 2.090460e+00 -5.312043e+00 -1.179472e-01 -2.701281e-02 5.313421e+00 > Total dipole moment: 6 -1.879140e+00 -3.572324e-02 -3.095043e-02 1.879734e+00 -4.776299e+00 -9.079943e-02 -7.866816e-02 4.777809e+00 > Total dipole moment: 7 -1.746985e+00 -1.282701e-02 -1.119560e-02 1.747068e+00 -4.440394e+00 -3.260301e-02 -2.845638e-02 4.440605e+00 > Total dipole moment: 8 -1.748044e+00 -5.073885e-02 -2.828646e-02 1.749009e+00 -4.443085e+00 -1.289653e-01 -7.189703e-02 4.445538e+00 > Total dipole moment: 9 -1.365117e+00 -1.993040e-02 -1.214641e-02 1.365317e+00 -3.469783e+00 -5.065803e-02 -3.087310e-02 3.470290e+00 > Total dipole moment: 10 -1.943920e+00 -8.230797e-02 -2.774689e-02 1.945859e+00 -4.940952e+00 -2.092060e-01 -7.052557e-02 4.945882e+00 > Total dipole moment: 11 -1.959512e+00 -9.685233e-03 -3.338999e-02 1.959821e+00 -4.980585e+00 -2.461741e-02 -8.486891e-02 4.981369e+00 > Total dipole moment: 12 -1.881813e+00 -2.817107e-02 -1.708843e-02 1.882101e+00 -4.783092e+00 -7.160373e-02 -4.343448e-02 4.783826e+00 > Total dipole moment: 13 -1.952238e+00 -7.724003e-02 -1.234439e-02 1.953804e+00 -4.962094e+00 -1.963246e-01 -3.137631e-02 4.966075e+00 > Total dipole moment: 14 -1.899014e+00 2.562403e-02 -2.659560e-02 1.899373e+00 -4.826813e+00 6.512980e-02 -6.759929e-02 4.827725e+00 > Total dipole moment: 15 -1.228241e+00 -3.907627e-02 -1.463444e-02 1.228949e+00 -3.121877e+00 -9.932199e-02 -3.719704e-02 3.123678e+00 > Total dipole moment: 16 -1.268087e+00 -1.907288e-02 -2.884559e-02 1.268558e+00 -3.223156e+00 -4.847843e-02 -7.331820e-02 3.224354e+00 > Total dipole moment: 17 -1.649315e+00 3.193492e-02 8.129553e-03 1.649644e+00 -4.192142e+00 8.117049e-02 2.066327e-02 4.192978e+00 > Total dipole moment: 18 -1.792229e+00 -4.543828e-02 -2.520856e-02 1.792982e+00 -4.555393e+00 -1.154926e-01 -6.407377e-02 4.557307e+00 > Total dipole moment: 19 -1.148733e+00 2.213866e-02 4.693163e-03 1.148956e+00 -2.919789e+00 5.627087e-02 1.192883e-02 2.920355e+00 > Total dipole moment: 20 -1.730532e+00 2.576821e-02 -1.428597e-02 1.730783e+00 -4.398576e+00 6.549627e-02 -3.631131e-02 4.399213e+00 > Total dipole moment: 21 -1.644927e+00 -8.095833e-03 1.926579e-03 1.644948e+00 -4.180988e+00 -2.057756e-02 4.896877e-03 4.181042e+00 > Total dipole moment: 22 -1.171006e+00 -6.097370e-03 -5.243630e-03 1.171034e+00 -2.976402e+00 -1.549797e-02 -1.332798e-02 2.976472e+00 > Total dipole moment: 23 -1.179525e+00 3.519342e-03 -7.300205e-03 1.179553e+00 -2.998055e+00 8.945276e-03 -1.855527e-02 2.998126e+00 > Total dipole moment: 24 -1.181248e+00 -1.522919e-02 5.268347e-03 1.181358e+00 -3.002433e+00 -3.870875e-02 1.339080e-02 3.002712e+00 > Total dipole moment: 25 -1.158367e+00 -7.244665e-02 -1.604003e-02 1.160741e+00 -2.944275e+00 -1.841411e-01 -4.076969e-02 2.950309e+00 > Total dipole moment: 26 -1.222101e+00 -6.764953e-02 -4.329088e-02 1.224738e+00 -3.106272e+00 -1.719480e-01 -1.100345e-01 3.112973e+00 > Total dipole moment: 27 -1.171298e+00 4.309326e-02 -1.977460e-02 1.172258e+00 -2.977144e+00 1.095322e-01 -5.026202e-02 2.979582e+00 > Total dipole moment: 28 -1.170506e+00 -6.390740e-02 -1.930285e-02 1.172408e+00 -2.975130e+00 -1.624364e-01 -4.906296e-02 2.979965e+00 > Total dipole moment: 29 -1.161430e+00 -8.773444e-03 -3.182363e-02 1.161900e+00 -2.952062e+00 -2.229987e-02 -8.088762e-02 2.953255e+00 > Total dipole moment: 30 -6.048738e-01 8.164743e-02 1.995243e-03 6.103627e-01 -1.537436e+00 2.075271e-01 5.071403e-03 1.551388e+00 > Total dipole moment: 31 -5.501096e-01 1.376048e-02 -9.384897e-03 5.503617e-01 -1.398240e+00 3.497567e-02 -2.385403e-02 1.398880e+00 > Total dipole moment: 32 -4.596163e-01 -5.791543e-02 -1.349576e-02 4.634474e-01 -1.168228e+00 -1.472064e-01 -3.430281e-02 1.177966e+00 > Total dipole moment: 33 -4.975565e-01 -1.144813e-01 -2.444926e-02 5.111420e-01 -1.264663e+00 -2.909826e-01 -6.214383e-02 1.299194e+00 > Total dipole moment: 34 -3.976445e-01 2.218878e-02 -1.508598e-02 3.985487e-01 -1.010712e+00 5.639826e-02 -3.834475e-02 1.013010e+00 > Total dipole moment: 35 -3.077715e-01 -1.395279e-01 -3.274507e-02 3.395049e-01 -7.822772e-01 -3.546447e-01 -8.322969e-02 8.629355e-01 > Total dipole moment: 36 -5.975055e-01 -7.320302e-02 -2.175788e-02 6.023661e-01 -1.518708e+00 -1.860636e-01 -5.530302e-02 1.531062e+00 > Total dipole moment: 37 -8.947176e-01 -1.330740e-01 -6.866325e-02 9.071620e-01 -2.274146e+00 -3.382405e-01 -1.745246e-01 2.305776e+00 > Total dipole moment: 38 -5.885635e-01 -1.203892e-01 1.258023e-03 6.007513e-01 -1.495979e+00 -3.059989e-01 3.197577e-03 1.526958e+00 > Total dipole moment: 39 -4.918051e-01 2.179990e-02 -2.067638e-02 4.927221e-01 -1.250044e+00 5.540983e-02 -5.255412e-02 1.252375e+00 > Total dipole moment: 40 8.327945e-02 -7.716016e-03 -4.430830e-03 8.375343e-02 2.116753e-01 -1.961216e-02 -1.126205e-02 2.128800e-01 > Total dipole moment: 41 1.938420e-02 -7.668797e-02 -1.550225e-02 8.060466e-02 4.926974e-02 -1.949214e-01 -3.940279e-02 2.048767e-01 > Total dipole moment: 42 2.258422e-01 -8.514762e-02 -2.267619e-02 2.424232e-01 5.740337e-01 -2.164237e-01 -5.763714e-02 6.161785e-01 > Total dipole moment: 43 -1.579353e+00 -5.906814e-02 -3.126350e-02 1.580767e+00 -4.014316e+00 -1.501363e-01 -7.946391e-02 4.017909e+00 > Total dipole moment: 44 -1.850860e+00 -1.182376e-01 -7.850104e-02 1.856293e+00 -4.704417e+00 -3.005302e-01 -1.995298e-01 4.718227e+00 > Total dipole moment: 45 -1.567073e+00 -1.085838e-01 -6.201178e-03 1.570843e+00 -3.983104e+00 -2.759925e-01 -1.576182e-02 3.992686e+00 > Total dipole moment: 46 -1.491889e+00 4.374617e-02 -3.005681e-02 1.492833e+00 -3.792005e+00 1.111917e-01 -7.639681e-02 3.794404e+00 > Total dipole moment: 47 -8.580091e-01 1.213870e-02 -1.337738e-02 8.581992e-01 -2.180842e+00 3.085351e-02 -3.400191e-02 2.181325e+00 > Total dipole moment: 48 -9.044178e-01 -7.033216e-02 -2.392788e-02 9.074639e-01 -2.298801e+00 -1.787666e-01 -6.081861e-02 2.306544e+00 > Total dipole moment: 49 -7.235742e-01 -7.097443e-02 -3.165195e-02 7.277354e-01 -1.839142e+00 -1.803990e-01 -8.045124e-02 1.849719e+00 < Electronic dipole moment: 0 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 < Electronic dipole moment: 1 2.867808e-03 -7.060394e-02 -2.386179e-03 7.070244e-02 7.289242e-03 -1.794574e-01 -6.065063e-03 1.797077e-01 < Electronic dipole moment: 2 -1.128621e-02 -2.714823e-02 -2.152523e-02 3.643817e-02 -2.868670e-02 -6.900394e-02 -5.471169e-02 9.261662e-02 < Electronic dipole moment: 3 -6.375303e-02 -4.016955e-02 -2.618465e-02 7.977266e-02 -1.620441e-01 -1.021008e-01 -6.655475e-02 2.027619e-01 < Electronic dipole moment: 4 1.319874e-01 9.655127e-02 3.772255e-02 1.678267e-01 3.354786e-01 2.454089e-01 9.588117e-02 4.265731e-01 < Electronic dipole moment: 5 8.905492e-02 5.178229e-02 2.334764e-02 1.056281e-01 2.263551e-01 1.316175e-01 5.934379e-02 2.684799e-01 < Electronic dipole moment: 6 4.348167e-02 4.104651e-02 1.987668e-02 6.301233e-02 1.105194e-01 1.043298e-01 5.052148e-02 1.601614e-01 < Electronic dipole moment: 7 8.909737e-03 -1.014310e-01 4.537098e-03 1.019226e-01 2.264630e-02 -2.578119e-01 1.153215e-02 2.590614e-01 < Electronic dipole moment: 8 -7.442852e-02 -5.440755e-02 -4.043137e-02 1.006702e-01 -1.891785e-01 -1.382902e-01 -1.027663e-01 2.558781e-01 < Electronic dipole moment: 9 4.641557e-02 -4.832491e-03 9.263954e-03 4.757708e-02 1.179766e-01 -1.228297e-02 2.354663e-02 1.209289e-01 < Electronic dipole moment: 10 -7.985263e-03 -2.041186e-02 8.450573e-03 2.349087e-02 -2.029652e-02 -5.188179e-02 2.147922e-02 5.970784e-02 < Electronic dipole moment: 11 -1.839566e-02 -9.015110e-02 -5.754646e-03 9.218859e-02 -4.675712e-02 -2.291413e-01 -1.462686e-02 2.343201e-01 < Electronic dipole moment: 12 5.125301e-03 -7.246100e-02 -3.661460e-03 7.273426e-02 1.302722e-02 -1.841775e-01 -9.306505e-03 1.848721e-01 < Electronic dipole moment: 13 4.557068e-02 -9.753758e-03 1.202172e-02 4.812842e-02 1.158291e-01 -2.479159e-02 3.055617e-02 1.223303e-01 < Electronic dipole moment: 14 7.277895e-02 3.061481e-02 2.252821e-02 8.210702e-02 1.849857e-01 7.781509e-02 5.726102e-02 2.086953e-01 < Electronic dipole moment: 15 7.471441e-02 1.951090e-02 2.126273e-02 8.009384e-02 1.899051e-01 4.959178e-02 5.404448e-02 2.035783e-01 < Electronic dipole moment: 16 -3.649947e-02 -4.335508e-02 -4.102557e-02 6.996408e-02 -9.277243e-02 -1.101976e-01 -1.042766e-01 1.778310e-01 < Electronic dipole moment: 17 -2.907005e-02 -1.740615e-01 6.988270e-03 1.766107e-01 -7.388871e-02 -4.424204e-01 1.776241e-02 4.488996e-01 < Electronic dipole moment: 18 1.241495e-01 1.238194e-01 3.546291e-02 1.788909e-01 3.155566e-01 3.147175e-01 9.013775e-02 4.546954e-01 < Electronic dipole moment: 19 5.861257e-02 -1.472977e-02 3.441911e-03 6.053302e-02 1.489783e-01 -3.743935e-02 8.748466e-03 1.538596e-01 < Electronic dipole moment: 20 -4.004792e-03 -1.624361e-02 -1.485971e-03 1.679587e-02 -1.017917e-02 -4.128713e-02 -3.776962e-03 4.269085e-02 < Electronic dipole moment: 21 -1.775410e-02 -3.978938e-02 -8.308619e-03 4.435578e-02 -4.512643e-02 -1.011345e-01 -2.111841e-02 1.127412e-01 < Electronic dipole moment: 22 -1.093260e-01 -5.735195e-02 -2.227350e-02 1.254493e-01 -2.778789e-01 -1.457741e-01 -5.661361e-02 3.188603e-01 < Electronic dipole moment: 23 -5.268897e-02 -2.445032e-02 -3.672358e-02 6.872094e-02 -1.339220e-01 -6.214652e-02 -9.334205e-02 1.746712e-01 < Electronic dipole moment: 24 -5.836966e-02 -4.818768e-02 -2.260601e-02 7.899432e-02 -1.483609e-01 -1.224809e-01 -5.745876e-02 2.007836e-01 < Electronic dipole moment: 25 -4.821013e-02 -1.252770e-01 4.792130e-03 1.343187e-01 -1.225379e-01 -3.184225e-01 1.218038e-02 3.414042e-01 < Electronic dipole moment: 26 -3.313782e-02 -5.595771e-02 -2.421864e-02 6.939685e-02 -8.422796e-02 -1.422303e-01 -6.155765e-02 1.763892e-01 < Electronic dipole moment: 27 -2.411237e-02 -1.331549e-01 3.112150e-03 1.353562e-01 -6.128755e-02 -3.384460e-01 7.910297e-03 3.440413e-01 < Electronic dipole moment: 28 6.317113e-02 7.858330e-02 3.843842e-02 1.079048e-01 1.605650e-01 1.997389e-01 9.770075e-02 2.742666e-01 < Electronic dipole moment: 29 6.735751e-02 6.660013e-02 1.940587e-02 9.669126e-02 1.712058e-01 1.692807e-01 4.932481e-02 2.457647e-01 < Electronic dipole moment: 30 3.582875e-02 3.042633e-02 1.397085e-02 4.903718e-02 9.106761e-02 7.733602e-02 3.551038e-02 1.246401e-01 < Electronic dipole moment: 31 -4.117498e-02 -2.133951e-02 6.027724e-03 4.676631e-02 -1.046564e-01 -5.423965e-02 1.532095e-02 1.188681e-01 < Electronic dipole moment: 32 -2.253725e-03 5.856071e-03 -9.138584e-03 1.108542e-02 -5.728399e-03 1.488465e-02 -2.322797e-02 2.817634e-02 < Electronic dipole moment: 33 1.399594e-02 -9.898542e-03 3.091072e-03 1.741902e-02 3.557415e-02 -2.515959e-02 7.856722e-03 4.427475e-02 < Electronic dipole moment: 34 5.079894e-03 -1.673641e-03 3.501514e-03 6.392730e-03 1.291181e-02 -4.253971e-03 8.899962e-03 1.624870e-02 < Electronic dipole moment: 35 3.916561e-03 -4.580658e-03 6.433073e-03 8.815118e-03 9.954906e-03 -1.164287e-02 1.635124e-02 2.240580e-02 < Electronic dipole moment: 36 -5.316108e-02 -5.203296e-02 -4.232214e-02 8.558442e-02 -1.351220e-01 -1.322546e-01 -1.075722e-01 2.175339e-01 < Electronic dipole moment: 37 -1.203532e-02 -3.968066e-02 -4.046023e-02 5.793474e-02 -3.059074e-02 -1.008582e-01 -1.028397e-01 1.472555e-01 < Electronic dipole moment: 38 5.628154e-03 -1.835151e-01 1.486282e-02 1.842019e-01 1.430534e-02 -4.664488e-01 3.777752e-02 4.681947e-01 < Electronic dipole moment: 39 1.633867e-01 1.396784e-01 4.260579e-02 2.191358e-01 4.152875e-01 3.550272e-01 1.082931e-01 5.569879e-01 < Electronic dipole moment: 40 8.824579e-02 -1.306315e-02 7.169237e-03 8.949505e-02 2.242985e-01 -3.320323e-02 1.822239e-02 2.274738e-01 < Electronic dipole moment: 41 2.651450e-02 -2.397557e-02 3.301377e-03 3.589911e-02 6.739316e-02 -6.093982e-02 8.391265e-03 9.124644e-02 < Electronic dipole moment: 42 2.633889e-02 -1.570803e-02 3.377912e-03 3.085270e-02 6.694679e-02 -3.992583e-02 8.585799e-03 7.841977e-02 < Electronic dipole moment: 43 -8.757755e-02 -7.428794e-02 -4.236993e-02 1.224081e-01 -2.226000e-01 -1.888211e-01 -1.076936e-01 3.111303e-01 < Electronic dipole moment: 44 -6.715432e-02 -6.559036e-02 -5.337504e-02 1.079847e-01 -1.706893e-01 -1.667141e-01 -1.356659e-01 2.744698e-01 < Electronic dipole moment: 45 -4.535644e-02 -2.065034e-01 3.535446e-03 2.114553e-01 -1.152846e-01 -5.248793e-01 8.986210e-03 5.374659e-01 < Electronic dipole moment: 46 1.101434e-01 1.111190e-01 3.100438e-02 1.595001e-01 2.799567e-01 2.824364e-01 7.880529e-02 4.054089e-01 < Electronic dipole moment: 47 -5.075378e-02 -5.711509e-02 -2.226347e-02 7.958481e-02 -1.290033e-01 -1.451721e-01 -5.658810e-02 2.022844e-01 < Electronic dipole moment: 48 3.556116e-02 -3.926405e-02 -4.576324e-03 5.317146e-02 9.038747e-02 -9.979927e-02 -1.163186e-02 1.351484e-01 < Electronic dipole moment: 49 -2.718740e-02 -3.933908e-02 -8.968246e-03 4.865334e-02 -6.910350e-02 -9.998999e-02 -2.279501e-02 1.236645e-01 > Electronic dipole moment: 0 -1.067388e+00 -1.950619e-02 -3.076323e-03 1.067571e+00 -2.713030e+00 -4.957980e-02 -7.819236e-03 2.713494e+00 > Electronic dipole moment: 1 -2.719310e+00 -4.218911e-02 -1.677656e-02 2.719689e+00 -6.911799e+00 -1.072340e-01 -4.264176e-02 6.912763e+00 > Electronic dipole moment: 2 -1.750380e+00 -1.132502e-01 1.961611e-02 1.754150e+00 -4.449023e+00 -2.878534e-01 4.985919e-02 4.458604e+00 > Electronic dipole moment: 3 -1.896653e+00 1.423439e-01 4.034707e-03 1.901991e+00 -4.820811e+00 3.618023e-01 1.025520e-02 4.834380e+00 > Electronic dipole moment: 4 -2.467021e+00 -7.190817e-02 -3.795842e-02 2.468361e+00 -6.270544e+00 -1.827724e-01 -9.648071e-02 6.273949e+00 > Electronic dipole moment: 5 -2.062231e+00 -3.506839e-02 3.516748e-03 2.062532e+00 -5.241670e+00 -8.913497e-02 8.938683e-03 5.242436e+00 > Electronic dipole moment: 6 -1.851453e+00 -2.438765e-02 -1.680603e-02 1.851690e+00 -4.705926e+00 -6.198724e-02 -4.271667e-02 4.706528e+00 > Electronic dipole moment: 7 -1.719298e+00 -1.491423e-03 2.948801e-03 1.719301e+00 -4.370021e+00 -3.790820e-03 7.495106e-03 4.370029e+00 > Electronic dipole moment: 8 -1.720357e+00 -3.940327e-02 -1.414206e-02 1.720866e+00 -4.372712e+00 -1.001531e-01 -3.594554e-02 4.374006e+00 > Electronic dipole moment: 9 -1.337430e+00 -8.594814e-03 1.997992e-03 1.337460e+00 -3.399410e+00 -2.184584e-02 5.078391e-03 3.399484e+00 > Electronic dipole moment: 10 -1.916233e+00 -7.097239e-02 -1.360249e-02 1.917595e+00 -4.870579e+00 -1.803939e-01 -3.457408e-02 4.874041e+00 > Electronic dipole moment: 11 -1.931825e+00 1.650351e-03 -1.924559e-02 1.931922e+00 -4.910212e+00 4.194774e-03 -4.891743e-02 4.910457e+00 > Electronic dipole moment: 12 -1.854126e+00 -1.683549e-02 -2.944033e-03 1.854205e+00 -4.712719e+00 -4.279155e-02 -7.482988e-03 4.712920e+00 > Electronic dipole moment: 13 -1.924551e+00 -6.590445e-02 1.800013e-03 1.925680e+00 -4.891721e+00 -1.675124e-01 4.575179e-03 4.894590e+00 > Electronic dipole moment: 14 -1.871327e+00 3.695961e-02 -1.245120e-02 1.871733e+00 -4.756439e+00 9.394198e-02 -3.164781e-02 4.757472e+00 > Electronic dipole moment: 15 -1.200554e+00 -2.774069e-02 -4.900371e-04 1.200874e+00 -3.051503e+00 -7.050980e-02 -1.245550e-03 3.052318e+00 > Electronic dipole moment: 16 -1.240400e+00 -7.737294e-03 -1.470119e-02 1.240511e+00 -3.152783e+00 -1.966624e-02 -3.736671e-02 3.153065e+00 > Electronic dipole moment: 17 -1.621628e+00 4.327050e-02 2.227395e-02 1.622358e+00 -4.121769e+00 1.099827e-01 5.661476e-02 4.123624e+00 > Electronic dipole moment: 18 -1.764542e+00 -3.410269e-02 -1.106416e-02 1.764906e+00 -4.485020e+00 -8.668042e-02 -2.812228e-02 4.485945e+00 > Electronic dipole moment: 19 -1.121046e+00 3.347424e-02 1.883756e-02 1.121704e+00 -2.849416e+00 8.508306e-02 4.788032e-02 2.851088e+00 > Electronic dipole moment: 20 -1.702846e+00 3.710379e-02 -1.415655e-04 1.703250e+00 -4.328203e+00 9.430845e-02 -3.598237e-04 4.329230e+00 > Electronic dipole moment: 21 -1.617240e+00 3.239751e-03 1.607098e-02 1.617323e+00 -4.110615e+00 8.234627e-03 4.084837e-02 4.110826e+00 > Electronic dipole moment: 22 -1.143319e+00 5.238214e-03 8.900771e-03 1.143366e+00 -2.906028e+00 1.331421e-02 2.262351e-02 2.906147e+00 > Electronic dipole moment: 23 -1.151838e+00 1.485493e-02 6.844196e-03 1.151954e+00 -2.927682e+00 3.775746e-02 1.739621e-02 2.927977e+00 > Electronic dipole moment: 24 -1.153561e+00 -3.893608e-03 1.941275e-02 1.153731e+00 -2.932059e+00 -9.896567e-03 4.934229e-02 2.932491e+00 > Electronic dipole moment: 25 -1.130680e+00 -6.111107e-02 -1.895625e-03 1.132331e+00 -2.873901e+00 -1.553289e-01 -4.818199e-03 2.878100e+00 > Electronic dipole moment: 26 -1.194414e+00 -5.631395e-02 -2.914648e-02 1.196096e+00 -3.035899e+00 -1.431358e-01 -7.408297e-02 3.040174e+00 > Electronic dipole moment: 27 -1.143611e+00 5.442884e-02 -5.630195e-03 1.144920e+00 -2.906771e+00 1.383443e-01 -1.431053e-02 2.910096e+00 > Electronic dipole moment: 28 -1.142819e+00 -5.257181e-02 -5.158447e-03 1.144039e+00 -2.904757e+00 -1.336242e-01 -1.311147e-02 2.907858e+00 > Electronic dipole moment: 29 -1.133744e+00 2.562140e-03 -1.767923e-02 1.133884e+00 -2.881689e+00 6.512311e-03 -4.493613e-02 2.882047e+00 > Electronic dipole moment: 30 -5.771869e-01 9.298301e-02 1.613964e-02 5.848513e-01 -1.467063e+00 2.363393e-01 4.102289e-02 1.486544e+00 > Electronic dipole moment: 31 -5.224227e-01 2.509607e-02 4.759504e-03 5.230468e-01 -1.327866e+00 6.378785e-02 1.209746e-02 1.329453e+00 > Electronic dipole moment: 32 -4.319294e-01 -4.657985e-02 6.486400e-04 4.344342e-01 -1.097855e+00 -1.183942e-01 1.648679e-03 1.104222e+00 > Electronic dipole moment: 33 -4.698695e-01 -1.031458e-01 -1.030486e-02 4.811680e-01 -1.194289e+00 -2.621704e-01 -2.619234e-02 1.223007e+00 > Electronic dipole moment: 34 -3.699576e-01 3.352436e-02 -9.415810e-04 3.714746e-01 -9.403385e-01 8.521045e-02 -2.393261e-03 9.441944e-01 > Electronic dipole moment: 35 -2.800845e-01 -1.281923e-01 -1.860067e-02 3.085881e-01 -7.119040e-01 -3.258325e-01 -4.727820e-02 7.843529e-01 > Electronic dipole moment: 36 -5.698186e-01 -6.186744e-02 -7.613476e-03 5.732179e-01 -1.448335e+00 -1.572514e-01 -1.935153e-02 1.456975e+00 > Electronic dipole moment: 37 -8.670307e-01 -1.217385e-01 -5.451884e-02 8.772313e-01 -2.203773e+00 -3.094283e-01 -1.385731e-01 2.229700e+00 > Electronic dipole moment: 38 -5.608765e-01 -1.090536e-01 1.540242e-02 5.715876e-01 -1.425606e+00 -2.771868e-01 3.914907e-02 1.452831e+00 > Electronic dipole moment: 39 -4.641182e-01 3.313548e-02 -6.531978e-03 4.653454e-01 -1.179671e+00 8.422201e-02 -1.660264e-02 1.182790e+00 > Electronic dipole moment: 40 1.109664e-01 3.619568e-03 9.713571e-03 1.114495e-01 2.820484e-01 9.200025e-03 2.468944e-02 2.832764e-01 > Electronic dipole moment: 41 4.707111e-02 -6.535239e-02 -1.357845e-03 8.055103e-02 1.196429e-01 -1.661092e-01 -3.451298e-03 2.047403e-01 > Electronic dipole moment: 42 2.535291e-01 -7.381203e-02 -8.531790e-03 2.641931e-01 6.444068e-01 -1.876115e-01 -2.168565e-02 6.715121e-01 > Electronic dipole moment: 43 -1.551666e+00 -4.773255e-02 -1.711910e-02 1.552495e+00 -3.943943e+00 -1.213241e-01 -4.351242e-02 3.946049e+00 > Electronic dipole moment: 44 -1.823173e+00 -1.069021e-01 -6.435664e-02 1.827438e+00 -4.634043e+00 -2.717180e-01 -1.635783e-01 4.644884e+00 > Electronic dipole moment: 45 -1.539386e+00 -9.724822e-02 7.943223e-03 1.542476e+00 -3.912731e+00 -2.471804e-01 2.018966e-02 3.920583e+00 > Electronic dipole moment: 46 -1.464202e+00 5.508175e-02 -1.591241e-02 1.465324e+00 -3.721632e+00 1.400039e-01 -4.044532e-02 3.724484e+00 > Electronic dipole moment: 47 -8.303222e-01 2.347429e-02 7.670241e-04 8.306543e-01 -2.110469e+00 5.966570e-02 1.949581e-03 2.111313e+00 > Electronic dipole moment: 48 -8.767309e-01 -5.899658e-02 -9.783475e-03 8.787681e-01 -2.228428e+00 -1.499544e-01 -2.486712e-02 2.233606e+00 > Electronic dipole moment: 49 -6.958873e-01 -5.963885e-02 -1.750755e-02 6.986576e-01 -1.768769e+00 -1.515869e-01 -4.449975e-02 1.775811e+00 < Transition dipole moment: 0 -> 1 -1.118444e-01 -1.561784e-01 -2.573410e-02 1.938121e-01 -2.842803e-01 -3.969660e-01 -6.540957e-02 4.926212e-01 < Transition dipole moment: 0 -> 2 3.500864e-02 6.457831e-02 1.359872e+00 1.361854e+00 8.898311e-02 1.641417e-01 3.456449e+00 3.461489e+00 < Transition dipole moment: 0 -> 3 1.620835e-01 1.345262e+00 -7.365429e-02 1.356992e+00 4.119752e-01 3.419316e+00 -1.872106e-01 3.449129e+00 < Transition dipole moment: 0 -> 4 -1.749022e-03 -9.050795e-02 -1.317183e-01 1.598263e-01 -4.445571e-03 -2.300483e-01 -3.347945e-01 4.062380e-01 < Transition dipole moment: 0 -> 5 -2.060249e-02 -1.358927e-02 -1.975793e-02 3.161497e-02 -5.236631e-02 -3.454047e-02 -5.021965e-02 8.035726e-02 < Transition dipole moment: 0 -> 6 -2.355488e-03 2.308803e-03 1.808612e-02 1.838441e-02 -5.987055e-03 5.868393e-03 4.597035e-02 4.672853e-02 < Transition dipole moment: 0 -> 7 -6.284093e-02 -5.323691e-03 1.589540e-01 1.710079e-01 -1.597258e-01 -1.353148e-02 4.040208e-01 4.346587e-01 < Transition dipole moment: 0 -> 8 -1.548297e+00 2.493868e-01 5.129108e-02 1.569092e+00 -3.935380e+00 6.338781e-01 1.303689e-01 3.988235e+00 < Transition dipole moment: 0 -> 9 5.792669e-02 2.826650e-02 6.839943e-01 6.870245e-01 1.472350e-01 7.184628e-02 1.738540e+00 1.746243e+00 < Transition dipole moment: 0 -> 10 -1.559158e-01 -6.352135e-01 2.343820e-02 6.544886e-01 -3.962984e-01 -1.614552e+00 5.957398e-02 1.663544e+00 < Transition dipole moment: 0 -> 11 4.371942e-02 1.174372e-01 -2.539840e-02 1.278592e-01 1.111237e-01 2.984957e-01 -6.455631e-02 3.249856e-01 < Transition dipole moment: 0 -> 12 -1.835135e-02 -1.988203e-02 -2.396885e-01 2.412108e-01 -4.664449e-02 -5.053510e-02 -6.092276e-01 6.130969e-01 < Transition dipole moment: 0 -> 13 1.226145e-03 3.436391e-03 -3.688926e-02 3.706926e-02 3.116549e-03 8.734437e-03 -9.376317e-02 9.422067e-02 < Transition dipole moment: 0 -> 14 -4.024922e-03 7.641114e-03 -4.159243e-03 9.585715e-03 -1.023033e-02 1.942178e-02 -1.057174e-02 2.436446e-02 < Transition dipole moment: 0 -> 15 -2.384050e-03 -1.768759e-03 2.179608e-03 3.682783e-03 -6.059652e-03 -4.495739e-03 5.540011e-03 9.360704e-03 < Transition dipole moment: 0 -> 16 7.450206e-03 -3.664228e-02 -6.123607e-01 6.135013e-01 1.893654e-02 -9.313540e-02 -1.556466e+00 1.559365e+00 < Transition dipole moment: 0 -> 17 -4.651214e-03 -6.666583e-01 4.862223e-02 6.684452e-01 -1.182221e-02 -1.694477e+00 1.235854e-01 1.699019e+00 < Transition dipole moment: 0 -> 18 4.208700e-03 6.234557e-02 1.747129e-02 6.488397e-02 1.069745e-02 1.584667e-01 4.440761e-02 1.649186e-01 < Transition dipole moment: 0 -> 19 -2.322641e-03 -2.435729e-02 -2.689451e-02 3.635913e-02 -5.903567e-03 -6.191006e-02 -6.835903e-02 9.241572e-02 < Transition dipole moment: 0 -> 20 -1.309714e-02 1.722918e-02 -1.333568e-02 2.542086e-02 -3.328961e-02 4.379221e-02 -3.389593e-02 6.461339e-02 < Transition dipole moment: 0 -> 21 4.028466e-01 6.174913e-02 1.869918e-02 4.079804e-01 1.023934e+00 1.569507e-01 4.752858e-02 1.036983e+00 < Transition dipole moment: 0 -> 22 -8.601329e-03 -2.077280e-03 -4.300465e-03 9.838290e-03 -2.186240e-02 -5.279921e-03 -1.093069e-02 2.500644e-02 < Transition dipole moment: 0 -> 23 1.363854e-02 -1.117716e-03 2.597930e-04 1.368673e-02 3.466572e-02 -2.840951e-03 6.603281e-04 3.478820e-02 < Transition dipole moment: 0 -> 24 -2.478471e-03 5.419958e-03 1.717469e-02 1.817935e-02 -6.299647e-03 1.377616e-02 4.365371e-02 4.620730e-02 < Transition dipole moment: 0 -> 25 -1.105736e-03 1.531997e-02 -3.839056e-02 4.134923e-02 -2.810501e-03 3.893948e-02 -9.757908e-02 1.050993e-01 < Transition dipole moment: 0 -> 26 -1.993180e-03 6.246820e-04 2.615843e-03 3.347481e-03 -5.066159e-03 1.587784e-03 6.648811e-03 8.508449e-03 < Transition dipole moment: 0 -> 27 3.354249e-03 4.601006e-02 -1.493655e-01 1.563273e-01 8.525652e-03 1.169459e-01 -3.796494e-01 3.973445e-01 < Transition dipole moment: 0 -> 28 -1.924436e-02 8.941509e-02 7.431029e-01 7.487105e-01 -4.891429e-02 2.272705e-01 1.888780e+00 1.903033e+00 < Transition dipole moment: 0 -> 29 -9.485346e-02 6.244805e-01 -8.089179e-02 6.368019e-01 -2.410935e-01 1.587272e+00 -2.056065e-01 1.618589e+00 < Transition dipole moment: 0 -> 30 1.234456e-01 3.129465e-01 1.489131e-02 3.367433e-01 3.137674e-01 7.954308e-01 3.784994e-02 8.559163e-01 < Transition dipole moment: 0 -> 31 4.299735e-02 1.243232e-01 6.373826e-02 1.461766e-01 1.092884e-01 3.159982e-01 1.620065e-01 3.715440e-01 < Transition dipole moment: 0 -> 32 1.073663e-02 -3.119279e-03 1.969313e-02 2.264563e-02 2.728979e-02 -7.928418e-03 5.005496e-02 5.755946e-02 < Transition dipole moment: 0 -> 33 -5.049212e-03 -4.498664e-02 1.043535e-01 1.137495e-01 -1.283382e-02 -1.143447e-01 2.652403e-01 2.891225e-01 < Transition dipole moment: 0 -> 34 3.305217e-02 3.172199e-01 -1.388295e-01 3.478427e-01 8.401024e-02 8.062927e-01 -3.528695e-01 8.841281e-01 < Transition dipole moment: 0 -> 35 -1.494908e-02 -1.471995e-01 -2.666062e-01 3.049099e-01 -3.799678e-02 -3.741440e-01 -6.776454e-01 7.750037e-01 < Transition dipole moment: 0 -> 36 3.954567e-02 4.870303e-04 1.030319e-03 3.956209e-02 1.005151e-01 1.237908e-03 2.618810e-03 1.005568e-01 < Transition dipole moment: 0 -> 37 2.760136e-02 4.405296e-04 5.786873e-03 2.820491e-02 7.015567e-02 1.119715e-03 1.470877e-02 7.168974e-02 < Transition dipole moment: 0 -> 38 5.694093e-02 1.267048e-03 6.591126e-04 5.695884e-02 1.447294e-01 3.220516e-03 1.675298e-03 1.447750e-01 < Transition dipole moment: 0 -> 39 1.083132e+00 -2.032955e-02 -2.610359e-03 1.083326e+00 2.753049e+00 -5.167256e-02 -6.634871e-03 2.753542e+00 < Transition dipole moment: 0 -> 40 2.792473e-02 3.658863e-04 7.821329e-03 2.900169e-02 7.097761e-02 9.299904e-04 1.987984e-02 7.371495e-02 < Transition dipole moment: 0 -> 41 1.032320e-03 4.708500e-03 2.592559e-03 5.473300e-03 2.623897e-03 1.196782e-02 6.589628e-03 1.391174e-02 < Transition dipole moment: 0 -> 42 8.032183e-02 -5.645468e-03 3.350375e-04 8.052068e-02 2.041578e-01 -1.434935e-02 8.515807e-04 2.046632e-01 < Transition dipole moment: 0 -> 43 1.040201e+00 -1.199663e-02 2.954886e-03 1.040274e+00 2.643928e+00 -3.049241e-02 7.510573e-03 2.644114e+00 < Transition dipole moment: 0 -> 44 -3.749651e-02 -1.814612e-02 -2.385025e-01 2.421130e-01 -9.530663e-02 -4.612285e-02 -6.062130e-01 6.153901e-01 < Transition dipole moment: 0 -> 45 -1.547467e-01 -2.241018e-01 1.376219e-02 2.726858e-01 -3.933270e-01 -5.696100e-01 3.498001e-02 6.930983e-01 < Transition dipole moment: 0 -> 46 3.804169e-02 4.191453e-03 4.178408e-03 3.849932e-02 9.669236e-02 1.065361e-02 1.062046e-02 9.785553e-02 < Transition dipole moment: 0 -> 47 -7.926593e-01 3.568011e-02 4.913767e-03 7.934771e-01 -2.014739e+00 9.068981e-02 1.248955e-02 2.016818e+00 < Transition dipole moment: 0 -> 48 2.401292e-03 -4.424909e-03 -6.948841e-03 8.580933e-03 6.103476e-03 -1.124700e-02 -1.766220e-02 2.181056e-02 < Transition dipole moment: 0 -> 49 -1.126068e-03 5.031786e-03 -3.464105e-03 6.211837e-03 -2.862181e-03 1.278953e-02 -8.804879e-03 1.578892e-02 > Transition dipole moment: 0 -> 1 6.918091e-01 -3.136105e-02 -3.392403e-04 6.925196e-01 1.758404e+00 -7.971186e-02 -8.622631e-04 1.760210e+00 > Transition dipole moment: 0 -> 2 3.601058e-03 1.397550e-02 -8.812498e-02 8.929891e-02 9.152980e-03 3.552219e-02 -2.239914e-01 2.269752e-01 > Transition dipole moment: 0 -> 3 8.340812e-03 -1.213948e-01 1.132266e-02 1.222066e-01 2.120023e-02 -3.085548e-01 2.877934e-02 3.106183e-01 > Transition dipole moment: 0 -> 4 2.389429e-01 -5.659183e-02 -2.726604e-02 2.470623e-01 6.073324e-01 -1.438421e-01 -6.930337e-02 6.279699e-01 > Transition dipole moment: 0 -> 5 -2.163967e-02 -1.027672e-02 -6.733902e-01 6.738162e-01 -5.500256e-02 -2.612082e-02 -1.711588e+00 1.712670e+00 > Transition dipole moment: 0 -> 6 6.174848e-02 7.189621e-01 -1.465296e-02 7.217576e-01 1.569490e-01 1.827420e+00 -3.724411e-02 1.834525e+00 > Transition dipole moment: 0 -> 7 -7.632704e-04 -1.110090e-02 -9.170353e-01 9.171028e-01 -1.940040e-03 -2.821568e-02 -2.330872e+00 2.331043e+00 > Transition dipole moment: 0 -> 8 -1.051570e-01 -8.775652e-01 3.260735e-03 8.838492e-01 -2.672824e-01 -2.230549e+00 8.287964e-03 2.246521e+00 > Transition dipole moment: 0 -> 9 -3.591093e-01 2.020150e-01 9.509394e-03 4.121407e-01 -9.127651e-01 5.134709e-01 2.417047e-02 1.047557e+00 > Transition dipole moment: 0 -> 10 2.690957e-02 -1.633056e-03 -2.864472e-02 3.933588e-02 6.839732e-02 -4.150815e-03 -7.280762e-02 9.998186e-02 > Transition dipole moment: 0 -> 11 -6.469326e-02 6.919232e-02 -1.238902e-02 9.553158e-02 -1.644339e-01 1.758694e-01 -3.148976e-02 2.428171e-01 > Transition dipole moment: 0 -> 12 2.948689e-02 -5.562285e-03 -5.021859e-01 5.030815e-01 7.494821e-02 -1.413792e-02 -1.276429e+00 1.278706e+00 > Transition dipole moment: 0 -> 13 -1.387182e-01 -1.464840e-01 -1.060792e-01 2.279322e-01 -3.525865e-01 -3.723253e-01 -2.696265e-01 5.793460e-01 > Transition dipole moment: 0 -> 14 8.897191e-02 -3.177856e-01 -1.130384e-02 3.301991e-01 2.261441e-01 -8.077305e-01 -2.873151e-02 8.392826e-01 > Transition dipole moment: 0 -> 15 -1.973642e-02 2.950945e-02 1.281843e+00 1.282335e+00 -5.016500e-02 7.500555e-02 3.258122e+00 3.259371e+00 > Transition dipole moment: 0 -> 16 1.787027e-03 1.277758e+00 -3.380485e-02 1.278206e+00 4.542170e-03 3.247738e+00 -8.592337e-02 3.248877e+00 > Transition dipole moment: 0 -> 17 -2.232726e-03 1.803881e-01 9.593083e-04 1.804045e-01 -5.675024e-03 4.585010e-01 2.438319e-03 4.585426e-01 > Transition dipole moment: 0 -> 18 -1.949955e-01 -9.777740e-02 -6.041338e-02 2.263480e-01 -4.956292e-01 -2.485254e-01 -1.535555e-01 5.753195e-01 > Transition dipole moment: 0 -> 19 1.769104e-03 -2.158347e-02 6.767543e-02 7.105589e-02 4.496614e-03 -5.485972e-02 1.720138e-01 1.806061e-01 > Transition dipole moment: 0 -> 20 -3.050678e-02 3.568574e-01 -1.061198e-01 3.735495e-01 -7.754052e-02 9.070411e-01 -2.697297e-01 9.494684e-01 > Transition dipole moment: 0 -> 21 -1.845772e-02 1.144681e-01 3.376531e-01 3.570060e-01 -4.691485e-02 2.909491e-01 8.582289e-01 9.074189e-01 > Transition dipole moment: 0 -> 22 -1.544608e-02 8.187199e-02 -1.062871e-01 1.350501e-01 -3.926002e-02 2.080979e-01 -2.701548e-01 3.432633e-01 > Transition dipole moment: 0 -> 23 1.858175e-02 -9.107348e-02 -6.925875e-02 1.159156e-01 4.723012e-02 -2.314858e-01 -1.760382e-01 2.946282e-01 > Transition dipole moment: 0 -> 24 1.547988e-01 1.544783e-01 4.780106e-02 2.238552e-01 3.934594e-01 3.926447e-01 1.214982e-01 5.689833e-01 > Transition dipole moment: 0 -> 25 6.856274e-02 5.684323e-02 -4.765305e-02 1.010090e-01 1.742691e-01 1.444811e-01 -1.211220e-01 2.567393e-01 > Transition dipole moment: 0 -> 26 -9.151186e-02 -5.440033e-02 -4.448582e-02 1.153811e-01 -2.326000e-01 -1.382719e-01 -1.130717e-01 2.932696e-01 > Transition dipole moment: 0 -> 27 5.950782e-03 -2.109903e-02 8.598987e-02 8.874029e-02 1.512538e-02 -5.362839e-02 2.185645e-01 2.255554e-01 > Transition dipole moment: 0 -> 28 -1.266782e-02 -2.724030e-03 4.734735e-01 4.736508e-01 -3.219840e-02 -6.923795e-03 1.203450e+00 1.203901e+00 > Transition dipole moment: 0 -> 29 -3.896444e-02 4.286894e-01 -3.631357e-03 4.304719e-01 -9.903776e-02 1.089620e+00 -9.229991e-03 1.094151e+00 > Transition dipole moment: 0 -> 30 9.701786e-02 -1.334916e-01 -1.441471e-02 1.656510e-01 2.465949e-01 -3.393018e-01 -3.663854e-02 4.210429e-01 > Transition dipole moment: 0 -> 31 6.519128e-03 4.636467e-03 -8.274330e-02 8.312912e-02 1.656997e-02 1.178473e-02 -2.103125e-01 2.112932e-01 > Transition dipole moment: 0 -> 32 -2.399915e-03 9.295514e-04 -2.136268e-01 2.136423e-01 -6.099976e-03 2.362685e-03 -5.429854e-01 5.430248e-01 > Transition dipole moment: 0 -> 33 5.923634e-02 1.357871e-01 1.534444e-02 1.489380e-01 1.505638e-01 3.451364e-01 3.900169e-02 3.785627e-01 > Transition dipole moment: 0 -> 34 -4.952196e-03 1.623967e-02 2.582193e-01 2.587769e-01 -1.258723e-02 4.127712e-02 6.563281e-01 6.577453e-01 > Transition dipole moment: 0 -> 35 3.234976e-03 2.777352e-01 -1.703235e-02 2.782758e-01 8.222491e-03 7.059326e-01 -4.329192e-02 7.073066e-01 > Transition dipole moment: 0 -> 36 -1.520109e+00 3.303525e-02 1.734315e-03 1.520469e+00 -3.863733e+00 8.396725e-02 4.408190e-03 3.864648e+00 > Transition dipole moment: 0 -> 37 7.041780e-01 2.879882e-02 3.672282e-02 7.057227e-01 1.789842e+00 7.319931e-02 9.334012e-02 1.793769e+00 > Transition dipole moment: 0 -> 38 -1.836442e-01 4.178693e-03 1.522407e-01 2.385789e-01 -4.667771e-01 1.062118e-02 3.869574e-01 6.064072e-01 > Transition dipole moment: 0 -> 39 1.645447e-01 -1.601592e-01 1.077114e-02 2.298738e-01 4.182310e-01 -4.070841e-01 2.737752e-02 5.842809e-01 > Transition dipole moment: 0 -> 40 4.016886e-04 2.196527e-03 -1.739559e-02 1.753832e-02 1.020991e-03 5.583016e-03 -4.421518e-02 4.457797e-02 > Transition dipole moment: 0 -> 41 1.203046e-02 -2.473641e-02 -3.165646e-04 2.750858e-02 3.057839e-02 -6.287369e-02 -8.046271e-04 6.991985e-02 > Transition dipole moment: 0 -> 42 -2.479316e-01 -7.559865e-03 -4.884998e-03 2.480949e-01 -6.301793e-01 -1.921526e-02 -1.241643e-02 6.305944e-01 > Transition dipole moment: 0 -> 43 -1.357651e-01 1.433583e-02 4.523091e-03 1.365948e-01 -3.450805e-01 3.643806e-02 1.149655e-02 3.471894e-01 > Transition dipole moment: 0 -> 44 -7.494370e-03 8.216283e-03 3.723158e-03 1.172752e-02 -1.904879e-02 2.088371e-02 9.463325e-03 2.980839e-02 > Transition dipole moment: 0 -> 45 1.183716e-03 -4.718925e-04 1.988480e-02 1.992559e-02 3.008708e-03 -1.199431e-03 5.054213e-02 5.064581e-02 > Transition dipole moment: 0 -> 46 -1.921560e-02 -1.817812e-02 -1.025897e-04 2.645173e-02 -4.884118e-02 -4.620419e-02 -2.607571e-04 6.723359e-02 > Transition dipole moment: 0 -> 47 -1.349521e-02 -4.523448e-03 -4.400198e-02 4.624669e-02 -3.430141e-02 -1.149746e-02 -1.118419e-01 1.175474e-01 > Transition dipole moment: 0 -> 48 -4.402565e-02 -3.739754e-02 -8.396591e-04 5.777144e-02 -1.119021e-01 -9.505508e-02 -2.134201e-03 1.468404e-01 > Transition dipole moment: 0 -> 49 8.803816e-01 -1.754413e-03 1.205187e-03 8.803841e-01 2.237707e+00 -4.459275e-03 3.063280e-03 2.237714e+00 < (inc. core rep.): -1.185671e+01 -3.226400e+02 > (inc. core rep.): -1.183590e+01 -3.220738e+02 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -1.271963e+00 -3.461215e+01 > Energy of MO: 1 occ -8.291848e-01 -2.256345e+01 > Energy of MO: 2 occ -5.682845e-01 -1.546393e+01 > Energy of MO: 3 occ -5.650158e-01 -1.537499e+01 > Energy of MO: 4 occ -4.988092e-01 -1.357340e+01 > Energy of MO: 5 occ -4.428332e-01 -1.205020e+01 > Energy of MO: 6 occ -4.381813e-01 -1.192361e+01 > Energy of MO: 7 unocc 1.463978e-01 3.983720e+00 > Energy of MO: 8 unocc 1.484589e-01 4.039806e+00 > Energy of MO: 9 unocc 1.508798e-01 4.105680e+00 > Energy of MO: 10 unocc 1.555050e-01 4.231540e+00 > Energy of MO: 11 unocc 1.735248e-01 4.721888e+00 > Energy of MO: 12 unocc 1.807301e-01 4.917956e+00 > Energy of MO: 13 unocc 1.841647e-01 5.011418e+00 < Electronic energy(SCF): -1.212493e+01 -3.299388e+02 > Electronic energy(SCF): -1.212515e+01 -3.299449e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.192107e+01 5.965076e+02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): -1.165346e-01 -1.996172e-02 3.496701e-02 1.232943e-01 -2.962015e-01 -5.073764e-02 8.887730e-02 3.133829e-01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): -1.227483e-01 5.499074e-02 3.201629e-02 1.382613e-01 -3.119952e-01 1.397726e-01 8.137731e-02 3.514252e-01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: 6.213735e-03 -7.495246e-02 2.950721e-03 7.526745e-02 1.579374e-02 -1.905102e-01 7.499986e-03 1.913108e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173907e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.162176e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.360988e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.718174e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.803763e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.633848e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.820739e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.023319e-02 < Excitation energies: 1 2.694214e-01 7.331389e+00 5.600218e-01 (5 -> 9) < Excitation energies: 2 2.862561e-01 7.789487e+00 7.919800e-01 (6 -> 7) < Excitation energies: 3 2.888398e-01 7.859794e+00 6.507762e-01 (5 -> 8) < Excitation energies: 4 2.928925e-01 7.970074e+00 6.780659e-01 (6 -> 10) < Excitation energies: 5 2.971947e-01 8.087145e+00 -5.443795e-01 (5 -> 10) < Excitation energies: 6 3.006958e-01 8.182413e+00 5.777174e-01 (5 -> 13) < Excitation energies: 7 3.238145e-01 8.811512e+00 -6.466067e-01 (6 -> 9) < Excitation energies: 8 3.247137e-01 8.835980e+00 -6.969252e-01 (4 -> 7) < Excitation energies: 9 3.363894e-01 9.153694e+00 8.090308e-01 (6 -> 11) < Excitation energies: 10 3.392399e-01 9.231262e+00 8.879933e-01 (5 -> 11) < Excitation energies: 11 3.423464e-01 9.315793e+00 5.805013e-01 (5 -> 7) < Excitation energies: 12 3.476711e-01 9.460688e+00 5.419520e-01 (6 -> 8) < Excitation energies: 13 3.499666e-01 9.523151e+00 6.853858e-01 (5 -> 12) < Excitation energies: 14 3.607670e-01 9.817050e+00 6.490826e-01 (6 -> 13) < Excitation energies: 15 3.635826e-01 9.893664e+00 6.302382e-01 (6 -> 12) < Excitation energies: 16 3.884861e-01 1.057133e+01 6.901595e-01 (4 -> 8) < Excitation energies: 17 3.937076e-01 1.071341e+01 8.811948e-01 (4 -> 9) < Excitation energies: 18 3.993771e-01 1.086769e+01 8.097320e-01 (4 -> 10) < Excitation energies: 19 4.038378e-01 1.098907e+01 -8.138510e-01 (4 -> 12) < Excitation energies: 20 4.047086e-01 1.101277e+01 9.354757e-01 (4 -> 13) < Excitation energies: 21 4.127465e-01 1.123149e+01 7.651660e-01 (4 -> 11) < Excitation energies: 22 4.363582e-01 1.187401e+01 -6.201422e-01 (3 -> 7) < Excitation energies: 23 4.379067e-01 1.191614e+01 -6.061972e-01 (2 -> 7) < Excitation energies: 24 4.654511e-01 1.266567e+01 6.400044e-01 (3 -> 8) < Excitation energies: 25 4.694022e-01 1.277319e+01 6.182859e-01 (2 -> 8) < Excitation energies: 26 4.730598e-01 1.287272e+01 5.543211e-01 (3 -> 9) < Excitation energies: 27 4.747342e-01 1.291828e+01 6.297645e-01 (2 -> 9) < Excitation energies: 28 4.780431e-01 1.300832e+01 7.606345e-01 (3 -> 10) < Excitation energies: 29 4.823126e-01 1.312450e+01 7.729410e-01 (2 -> 10) < Excitation energies: 30 4.884643e-01 1.329190e+01 5.913022e-01 (2 -> 13) < Excitation energies: 31 4.914566e-01 1.337332e+01 8.137395e-01 (2 -> 11) < Excitation energies: 32 4.920128e-01 1.338846e+01 7.543279e-01 (3 -> 11) < Excitation energies: 33 4.970121e-01 1.352450e+01 8.239592e-01 (2 -> 12) < Excitation energies: 34 5.036307e-01 1.370460e+01 6.889459e-01 (3 -> 13) < Excitation energies: 35 5.058309e-01 1.376447e+01 5.391790e-01 (2 -> 13) < Excitation energies: 36 7.103714e-01 1.933034e+01 -7.705845e-01 (1 -> 7) < Excitation energies: 37 7.158906e-01 1.948053e+01 7.601948e-01 (1 -> 8) < Excitation energies: 38 7.178833e-01 1.953476e+01 9.323925e-01 (1 -> 9) < Excitation energies: 39 7.281259e-01 1.981347e+01 9.146641e-01 (1 -> 10) < Excitation energies: 40 7.455815e-01 2.028847e+01 -7.045074e-01 (1 -> 11) < Excitation energies: 41 7.481821e-01 2.035923e+01 8.871446e-01 (1 -> 13) < Excitation energies: 42 7.486327e-01 2.037149e+01 6.412302e-01 (1 -> 11) < Excitation energies: 43 1.110002e+00 3.020493e+01 -6.139840e-01 (0 -> 7) < Excitation energies: 44 1.151697e+00 3.133953e+01 7.288932e-01 (0 -> 8) < Excitation energies: 45 1.155332e+00 3.143844e+01 9.305386e-01 (0 -> 9) < Excitation energies: 46 1.164631e+00 3.169148e+01 9.219444e-01 (0 -> 10) < Excitation energies: 47 1.173764e+00 3.194000e+01 8.458764e-01 (0 -> 11) < Excitation energies: 48 1.180585e+00 3.212560e+01 9.759942e-01 (0 -> 12) < Excitation energies: 49 1.183468e+00 3.220405e+01 9.824966e-01 (0 -> 13) > Excitation energies: 1 2.698635e-01 7.343420e+00 5.857157e-01 (6 -> 8) > Excitation energies: 2 2.864237e-01 7.794049e+00 8.360194e-01 (6 -> 7) > Excitation energies: 3 2.895317e-01 7.878622e+00 7.934227e-01 (5 -> 7) > Excitation energies: 4 2.935085e-01 7.986836e+00 -6.251796e-01 (6 -> 10) > Excitation energies: 5 2.968604e-01 8.078047e+00 4.439893e-01 (5 -> 10) > Excitation energies: 6 3.013638e-01 8.200591e+00 5.818870e-01 (5 -> 13) > Excitation energies: 7 3.243932e-01 8.827259e+00 5.422918e-01 (4 -> 7) > Excitation energies: 8 3.247088e-01 8.835847e+00 -6.360699e-01 (4 -> 7) > Excitation energies: 9 3.364225e-01 9.154595e+00 8.338474e-01 (6 -> 11) > Excitation energies: 10 3.399837e-01 9.251501e+00 8.804145e-01 (5 -> 11) > Excitation energies: 11 3.433706e-01 9.343663e+00 4.742307e-01 (5 -> 9) > Excitation energies: 12 3.482522e-01 9.476502e+00 4.414265e-01 (5 -> 8) > Excitation energies: 13 3.507281e-01 9.543873e+00 6.397078e-01 (5 -> 12) > Excitation energies: 14 3.615501e-01 9.838357e+00 5.429563e-01 (6 -> 13) > Excitation energies: 15 3.638628e-01 9.901289e+00 5.294615e-01 (6 -> 12) > Excitation energies: 16 3.885891e-01 1.057413e+01 8.601369e-01 (4 -> 8) > Excitation energies: 17 3.940278e-01 1.072213e+01 8.730906e-01 (4 -> 9) > Excitation energies: 18 3.999877e-01 1.088431e+01 8.246872e-01 (4 -> 10) > Excitation energies: 19 4.037484e-01 1.098664e+01 8.965079e-01 (4 -> 12) > Excitation energies: 20 4.046807e-01 1.101201e+01 9.420076e-01 (4 -> 13) > Excitation energies: 21 4.127119e-01 1.123055e+01 8.251930e-01 (4 -> 11) > Excitation energies: 22 4.359848e-01 1.186384e+01 -7.560876e-01 (3 -> 7) > Excitation energies: 23 4.395907e-01 1.196197e+01 -7.540438e-01 (2 -> 7) > Excitation energies: 24 4.667168e-01 1.270011e+01 7.323005e-01 (3 -> 8) > Excitation energies: 25 4.709447e-01 1.281516e+01 5.605422e-01 (2 -> 8) > Excitation energies: 26 4.736549e-01 1.288891e+01 6.356066e-01 (3 -> 9) > Excitation energies: 27 4.767556e-01 1.297328e+01 -8.518051e-01 (2 -> 9) > Excitation energies: 28 4.791240e-01 1.303773e+01 6.896094e-01 (3 -> 10) > Excitation energies: 29 4.825730e-01 1.313158e+01 6.464769e-01 (2 -> 10) > Excitation energies: 30 4.890090e-01 1.330672e+01 5.660241e-01 (3 -> 12) > Excitation energies: 31 4.910805e-01 1.336309e+01 8.060376e-01 (3 -> 11) > Excitation energies: 32 4.942232e-01 1.344860e+01 7.984761e-01 (2 -> 11) > Excitation energies: 33 4.975022e-01 1.353783e+01 -6.036527e-01 (2 -> 12) > Excitation energies: 34 5.051641e-01 1.374632e+01 7.891052e-01 (2 -> 13) > Excitation energies: 35 5.065477e-01 1.378398e+01 6.760720e-01 (2 -> 12) > Excitation energies: 36 7.110210e-01 1.934802e+01 9.094940e-01 (1 -> 7) > Excitation energies: 37 7.169460e-01 1.950925e+01 8.922046e-01 (1 -> 8) > Excitation energies: 38 7.188957e-01 1.956230e+01 8.911245e-01 (1 -> 9) > Excitation energies: 39 7.288621e-01 1.983351e+01 9.098955e-01 (1 -> 10) > Excitation energies: 40 7.466739e-01 2.031819e+01 8.671045e-01 (1 -> 12) > Excitation energies: 41 7.483444e-01 2.036365e+01 8.469612e-01 (1 -> 11) > Excitation energies: 42 7.493110e-01 2.038995e+01 9.445498e-01 (1 -> 13) > Excitation energies: 43 1.112056e+00 3.026083e+01 -7.610862e-01 (0 -> 7) > Excitation energies: 44 1.154567e+00 3.141762e+01 9.132881e-01 (0 -> 8) > Excitation energies: 45 1.157624e+00 3.150082e+01 9.186545e-01 (0 -> 9) > Excitation energies: 46 1.166966e+00 3.175501e+01 9.020212e-01 (0 -> 10) > Excitation energies: 47 1.176044e+00 3.200204e+01 8.450069e-01 (0 -> 11) > Excitation energies: 48 1.182330e+00 3.217309e+01 9.854699e-01 (0 -> 12) > Excitation energies: 49 1.185914e+00 3.227062e+01 9.873188e-01 (0 -> 13) < Total dipole moment: 0 -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 < Total dipole moment: 1 -6.044065e-02 -5.891634e-02 8.326658e-02 1.185645e-01 -1.536249e-01 -1.497504e-01 2.116426e-01 3.013609e-01 < Total dipole moment: 2 3.166336e-03 -7.921844e-03 5.450260e-02 5.516625e-02 8.048026e-03 -2.013532e-02 1.385318e-01 1.402186e-01 < Total dipole moment: 3 -1.194732e-01 1.285915e-02 8.636730e-02 1.479815e-01 -3.036706e-01 3.268471e-02 2.195238e-01 3.761314e-01 < Total dipole moment: 4 8.437788e-02 6.774464e-02 -6.005086e-02 1.237541e-01 2.144672e-01 1.721897e-01 -1.526341e-01 3.145515e-01 < Total dipole moment: 5 1.692085e-02 6.440032e-02 -4.656269e-02 8.125147e-02 4.300851e-02 1.636893e-01 -1.183506e-01 2.065207e-01 < Total dipole moment: 6 -2.845535e-02 3.035480e-02 -7.071527e-03 4.220340e-02 -7.232630e-02 7.715423e-02 -1.797403e-02 1.072704e-01 < Total dipole moment: 7 -6.017967e-02 -7.577721e-02 9.631379e-02 1.365288e-01 -1.529615e-01 -1.926065e-01 2.448053e-01 3.470218e-01 < Total dipole moment: 8 -9.899788e-02 -2.474244e-02 6.335026e-02 1.201084e-01 -2.516276e-01 -6.288903e-02 1.610203e-01 3.052851e-01 < Total dipole moment: 9 -1.988123e-02 1.808457e-02 8.109316e-02 8.543077e-02 -5.053305e-02 4.596639e-02 2.061183e-01 2.171434e-01 < Total dipole moment: 10 -1.218572e-01 6.706650e-03 5.908165e-02 1.355905e-01 -3.097301e-01 1.704661e-02 1.501706e-01 3.446368e-01 < Total dipole moment: 11 -5.807672e-02 -8.107922e-02 6.542497e-02 1.192777e-01 -1.476163e-01 -2.060829e-01 1.662937e-01 3.031738e-01 < Total dipole moment: 12 -5.103677e-02 -3.073394e-02 1.009473e-01 1.172164e-01 -1.297226e-01 -7.811789e-02 2.565826e-01 2.979345e-01 < Total dipole moment: 13 3.444525e-02 6.745755e-03 1.040810e-02 3.661023e-02 8.755110e-02 1.714600e-02 2.645475e-02 9.305393e-02 < Total dipole moment: 14 3.682295e-02 5.006099e-02 -2.328652e-02 6.636485e-02 9.359461e-02 1.272424e-01 -5.918844e-02 1.686827e-01 < Total dipole moment: 15 8.352574e-02 2.510685e-02 -1.664721e-02 8.879208e-02 2.123013e-01 6.381527e-02 -4.231300e-02 2.256870e-01 < Total dipole moment: 16 -1.027587e-01 -1.186430e-02 9.524295e-02 1.406105e-01 -2.611865e-01 -3.015604e-02 2.420835e-01 3.573964e-01 < Total dipole moment: 17 -9.798675e-02 -2.173889e-01 7.824322e-02 2.509609e-01 -2.490575e-01 -5.525477e-01 1.988745e-01 6.378790e-01 < Total dipole moment: 18 4.208436e-02 6.277253e-02 -1.074491e-01 1.313652e-01 1.069678e-01 1.595519e-01 -2.731085e-01 3.338970e-01 < Total dipole moment: 19 5.726934e-02 -1.342969e-02 -3.593553e-02 6.893109e-02 1.455642e-01 -3.413488e-02 -9.133902e-02 1.752054e-01 < Total dipole moment: 20 -4.879976e-02 -3.457497e-03 1.544062e-03 4.894645e-02 -1.240367e-01 -8.788083e-03 3.924614e-03 1.244095e-01 < Total dipole moment: 21 -6.636734e-02 -2.934833e-02 4.078819e-02 8.324437e-02 -1.686890e-01 -7.459602e-02 1.036733e-01 2.115861e-01 < Total dipole moment: 22 -2.365940e-01 -3.135090e-02 1.057109e-01 2.610257e-01 -6.013621e-01 -7.968605e-02 2.686904e-01 6.634612e-01 < Total dipole moment: 23 -6.121338e-02 1.093204e-02 8.163066e-02 1.026165e-01 -1.555889e-01 2.778647e-02 2.074845e-01 2.608253e-01 < Total dipole moment: 24 -1.788679e-01 -3.504083e-02 1.086814e-01 2.122103e-01 -4.546369e-01 -8.906494e-02 2.762406e-01 5.393850e-01 < Total dipole moment: 25 -8.642977e-02 -1.782203e-02 9.169550e-02 1.272627e-01 -2.196826e-01 -4.529908e-02 2.330668e-01 3.234696e-01 < Total dipole moment: 26 -1.293984e-01 -1.392826e-01 8.181204e-02 2.069705e-01 -3.288980e-01 -3.540211e-01 2.079455e-01 5.260667e-01 < Total dipole moment: 27 -1.418613e-01 -2.014331e-01 1.133637e-01 2.712033e-01 -3.605754e-01 -5.119919e-01 2.881419e-01 6.893302e-01 < Total dipole moment: 28 -7.936382e-02 3.643902e-02 -5.701826e-02 1.042953e-01 -2.017227e-01 9.261877e-02 -1.449260e-01 2.650921e-01 < Total dipole moment: 29 1.946991e-02 8.343483e-02 -7.346824e-02 1.128629e-01 4.948758e-02 2.120702e-01 -1.867377e-01 2.868689e-01 < Total dipole moment: 30 -5.305144e-02 -6.793912e-03 2.003551e-02 5.711422e-02 -1.348433e-01 -1.726841e-02 5.092519e-02 1.451699e-01 < Total dipole moment: 31 -6.062034e-02 1.544392e-02 5.878231e-02 8.584114e-02 -1.540816e-01 3.925454e-02 1.494098e-01 2.181864e-01 < Total dipole moment: 32 -1.934493e-01 -2.506108e-02 7.913025e-02 2.105048e-01 -4.916992e-01 -6.369893e-02 2.011291e-01 5.350500e-01 < Total dipole moment: 33 5.734248e-02 -7.481045e-04 -8.647003e-03 5.799561e-02 1.457501e-01 -1.901492e-03 -2.197849e-02 1.474102e-01 < Total dipole moment: 34 -8.481507e-02 1.776981e-03 1.386396e-02 8.595908e-02 -2.155785e-01 4.516636e-03 3.523868e-02 2.184862e-01 < Total dipole moment: 35 -4.526632e-02 -3.399955e-03 5.999925e-03 4.578863e-02 -1.150555e-01 -8.641826e-03 1.525029e-02 1.163831e-01 < Total dipole moment: 36 -5.920204e-02 -2.568890e-03 1.299902e-01 1.428599e-01 -1.504766e-01 -6.529467e-03 3.304023e-01 3.631137e-01 < Total dipole moment: 37 -7.585722e-02 1.143520e-02 1.625525e-01 1.797453e-01 -1.928099e-01 2.906538e-02 4.131673e-01 4.568672e-01 < Total dipole moment: 38 -5.635392e-02 -2.212248e-01 1.430677e-01 2.694152e-01 -1.432374e-01 -5.622975e-01 3.636420e-01 6.847853e-01 < Total dipole moment: 39 6.942074e-02 1.022134e-01 -6.491240e-02 1.395723e-01 1.764499e-01 2.598006e-01 -1.649909e-01 3.547575e-01 < Total dipole moment: 40 3.452860e-02 -5.662788e-03 7.432393e-02 8.214827e-02 8.776297e-02 -1.439337e-02 1.889126e-01 2.088001e-01 < Total dipole moment: 41 7.458500e-03 1.234731e-02 6.140637e-02 6.307795e-02 1.895762e-02 3.138373e-02 1.560794e-01 1.603282e-01 < Total dipole moment: 42 3.070504e-02 2.582680e-04 6.875941e-02 7.530420e-02 7.804443e-02 6.564518e-04 1.747690e-01 1.914042e-01 < Total dipole moment: 43 -1.783932e-01 -2.740048e-02 1.151073e-01 2.140669e-01 -4.534305e-01 -6.964509e-02 2.925737e-01 5.441039e-01 < Total dipole moment: 44 -1.874730e-01 -2.150525e-02 1.366429e-01 2.329805e-01 -4.765089e-01 -5.466089e-02 3.473118e-01 5.921774e-01 < Total dipole moment: 45 -1.648303e-01 -2.433198e-01 1.160220e-01 3.159662e-01 -4.189569e-01 -6.184574e-01 2.948987e-01 8.031062e-01 < Total dipole moment: 46 -3.979474e-02 7.159590e-02 -8.943112e-02 1.212746e-01 -1.011482e-01 1.819787e-01 -2.273113e-01 3.082493e-01 < Total dipole moment: 47 -1.788857e-01 -2.762754e-02 1.078651e-01 2.107090e-01 -4.546823e-01 -7.022220e-02 2.741658e-01 5.355689e-01 < Total dipole moment: 48 3.369437e-02 -3.711176e-02 -4.607886e-03 5.033712e-02 8.564256e-02 -9.432870e-02 -1.171208e-02 1.279442e-01 < Total dipole moment: 49 -1.172387e-01 -5.300715e-03 3.910348e-02 1.237016e-01 -2.979911e-01 -1.347308e-02 9.939114e-02 3.144182e-01 > Total dipole moment: 0 -1.165346e-01 -1.996172e-02 3.496701e-02 1.232943e-01 -2.962015e-01 -5.073764e-02 8.887730e-02 3.133829e-01 > Total dipole moment: 1 -1.457206e-01 -7.520122e-02 7.392180e-02 1.798726e-01 -3.703848e-01 -1.911425e-01 1.878905e-01 4.571905e-01 > Total dipole moment: 2 -1.337224e-01 -2.077511e-02 9.766053e-03 1.356786e-01 -3.398886e-01 -5.280508e-02 2.482284e-02 3.448606e-01 > Total dipole moment: 3 -2.455654e-01 -1.521894e-02 5.681730e-03 2.461021e-01 -6.241651e-01 -3.868269e-02 1.444152e-02 6.255294e-01 > Total dipole moment: 4 1.952177e-02 1.148849e-01 4.856794e-03 1.166329e-01 4.961941e-02 2.920084e-01 1.234474e-02 2.964513e-01 > Total dipole moment: 5 -2.555173e-02 8.851068e-02 9.217792e-03 9.258509e-02 -6.494604e-02 2.249717e-01 2.342930e-02 2.353279e-01 > Total dipole moment: 6 -1.209638e-01 4.996105e-02 1.342249e-02 1.315618e-01 -3.074593e-01 1.269884e-01 3.411657e-02 3.343968e-01 > Total dipole moment: 7 -1.562231e-01 -7.678430e-02 4.791769e-02 1.805480e-01 -3.970796e-01 -1.951663e-01 1.217946e-01 4.589074e-01 > Total dipole moment: 8 -1.790069e-01 -5.485980e-02 3.404493e-02 1.902949e-01 -4.549904e-01 -1.394397e-01 8.653360e-02 4.836814e-01 > Total dipole moment: 9 -7.735130e-03 3.851799e-04 6.408342e-02 6.454972e-02 -1.966074e-02 9.790300e-04 1.628839e-01 1.640690e-01 > Total dipole moment: 10 -1.047617e-01 -2.399630e-02 4.658729e-02 1.171376e-01 -2.662778e-01 -6.099251e-02 1.184131e-01 2.977342e-01 > Total dipole moment: 11 -1.808737e-01 -9.183284e-02 6.178648e-02 2.120522e-01 -4.597351e-01 -2.334159e-01 1.570456e-01 5.389830e-01 > Total dipole moment: 12 -1.272427e-01 -4.352641e-02 7.269214e-02 1.528705e-01 -3.234187e-01 -1.106331e-01 1.847650e-01 3.885581e-01 > Total dipole moment: 13 -6.151483e-02 8.122187e-03 2.344509e-02 6.633036e-02 -1.563551e-01 2.064454e-02 5.959150e-02 1.685950e-01 > Total dipole moment: 14 -3.804007e-02 6.930902e-02 1.250360e-02 8.004453e-02 -9.668823e-02 1.761660e-01 3.178099e-02 2.034529e-01 > Total dipole moment: 15 -6.166750e-03 4.718011e-02 7.751981e-03 4.820876e-02 -1.567432e-02 1.199199e-01 1.970357e-02 1.225345e-01 > Total dipole moment: 16 -1.976473e-01 -3.740461e-02 8.423320e-02 2.180798e-01 -5.023695e-01 -9.507306e-02 2.140995e-01 5.543037e-01 > Total dipole moment: 17 -1.700181e-01 -2.285498e-01 7.300976e-02 2.940605e-01 -4.321430e-01 -5.809158e-01 1.855723e-01 7.474275e-01 > Total dipole moment: 18 -3.116873e-03 1.410731e-01 -1.078619e-02 1.415192e-01 -7.922302e-03 3.585722e-01 -2.741577e-02 3.597060e-01 > Total dipole moment: 19 2.037187e-02 2.437910e-03 -9.740327e-03 2.271190e-02 5.178013e-02 6.196550e-03 -2.475745e-02 5.772790e-02 > Total dipole moment: 20 -1.210512e-01 7.328754e-03 1.880234e-02 1.227217e-01 -3.076814e-01 1.862784e-02 4.779078e-02 3.119276e-01 > Total dipole moment: 21 -6.646247e-02 -3.971811e-02 3.910719e-02 8.674193e-02 -1.689308e-01 -1.009534e-01 9.940059e-02 2.204760e-01 > Total dipole moment: 22 -2.861333e-01 -4.266743e-02 1.271835e-02 2.895765e-01 -7.272784e-01 -1.084498e-01 3.232683e-02 7.360301e-01 > Total dipole moment: 23 -1.531659e-01 -3.639079e-02 1.565911e-02 1.582065e-01 -3.893090e-01 -9.249618e-02 3.980149e-02 4.021208e-01 > Total dipole moment: 24 -2.497775e-01 -5.346582e-02 7.702187e-02 2.667953e-01 -6.348712e-01 -1.358966e-01 1.957701e-01 6.781263e-01 > Total dipole moment: 25 -2.324312e-01 -1.038069e-01 7.693001e-02 2.659292e-01 -5.907813e-01 -2.638510e-01 1.955366e-01 6.759249e-01 > Total dipole moment: 26 -2.261443e-01 -1.314594e-01 8.129434e-02 2.739190e-01 -5.748017e-01 -3.341366e-01 2.066297e-01 6.962327e-01 > Total dipole moment: 27 -1.796877e-01 -2.282537e-01 8.509288e-02 3.027015e-01 -4.567206e-01 -5.801631e-01 2.162846e-01 7.693906e-01 > Total dipole moment: 28 -8.751025e-02 1.080716e-01 2.578348e-03 1.390833e-01 -2.224289e-01 2.746908e-01 6.553508e-03 3.535146e-01 > Total dipole moment: 29 -5.839561e-02 1.117911e-01 1.040419e-03 1.261284e-01 -1.484269e-01 2.841448e-01 2.644483e-03 3.205866e-01 > Total dipole moment: 30 -1.035162e-01 4.156498e-03 1.641008e-02 1.048912e-01 -2.631119e-01 1.056477e-02 4.171027e-02 2.666069e-01 > Total dipole moment: 31 -1.730003e-01 -3.122344e-02 3.562354e-02 1.793684e-01 -4.397229e-01 -7.936208e-02 9.054602e-02 4.559092e-01 > Total dipole moment: 32 -5.911147e-02 -2.401517e-02 4.026726e-02 7.544764e-02 -1.502464e-01 -6.104048e-02 1.023492e-01 1.917688e-01 > Total dipole moment: 33 -8.814882e-02 -7.687596e-03 9.928263e-03 8.903866e-02 -2.240520e-01 -1.953992e-02 2.523513e-02 2.263138e-01 > Total dipole moment: 34 -1.203220e-01 1.078833e-02 1.942320e-02 1.223562e-01 -3.058281e-01 2.742119e-02 4.936885e-02 3.109985e-01 > Total dipole moment: 35 -8.187257e-02 5.574921e-03 7.646891e-03 8.241767e-02 -2.080993e-01 1.417004e-02 1.943646e-02 2.094849e-01 > Total dipole moment: 36 -2.260448e-01 -4.453743e-02 1.444255e-02 2.308428e-01 -5.745486e-01 -1.132029e-01 3.670930e-02 5.867441e-01 > Total dipole moment: 37 -2.161561e-01 -5.063302e-02 1.095527e-01 2.475661e-01 -5.494142e-01 -1.286963e-01 2.784553e-01 6.292504e-01 > Total dipole moment: 38 -1.747699e-01 -2.386813e-01 9.894451e-02 3.119348e-01 -4.442208e-01 -6.066676e-01 2.514919e-01 7.928593e-01 > Total dipole moment: 39 -3.930803e-03 1.556760e-01 1.090526e-02 1.561070e-01 -9.991107e-03 3.956890e-01 2.771842e-02 3.967845e-01 > Total dipole moment: 40 1.041010e-02 -1.557316e-02 2.135684e-02 2.840789e-02 2.645984e-02 -3.958303e-02 5.428369e-02 7.220567e-02 > Total dipole moment: 41 -3.322282e-02 -4.064949e-02 5.778267e-02 7.807031e-02 -8.444400e-02 -1.033207e-01 1.468689e-01 1.984350e-01 > Total dipole moment: 42 -1.258304e-01 2.891304e-03 4.343559e-02 1.331477e-01 -3.198291e-01 7.348964e-03 1.104023e-01 3.384278e-01 > Total dipole moment: 43 -2.951650e-01 -5.131280e-02 4.403276e-02 3.028106e-01 -7.502348e-01 -1.304242e-01 1.119201e-01 7.696680e-01 > Total dipole moment: 44 -3.438066e-01 -5.038608e-02 1.202110e-01 3.676852e-01 -8.738693e-01 -1.280687e-01 3.055459e-01 9.345627e-01 > Total dipole moment: 45 -2.874887e-01 -2.538782e-01 1.102955e-01 3.990852e-01 -7.307234e-01 -6.452942e-01 2.803432e-01 1.014373e+00 > Total dipole moment: 46 -1.277692e-01 1.387619e-01 2.380586e-02 1.901225e-01 -3.247571e-01 3.526976e-01 6.050848e-02 4.832432e-01 > Total dipole moment: 47 -2.120081e-01 -5.503774e-02 6.780826e-02 2.292914e-01 -5.388710e-01 -1.398920e-01 1.723514e-01 5.828008e-01 > Total dipole moment: 48 -8.785564e-02 -1.650010e-02 1.898823e-02 9.138610e-02 -2.233068e-01 -4.193908e-02 4.826328e-02 2.322803e-01 > Total dipole moment: 49 -2.515922e-01 -7.338882e-04 5.265119e-02 2.570434e-01 -6.394838e-01 -1.865358e-03 1.338260e-01 6.533394e-01 < Electronic dipole moment: 0 -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 < Electronic dipole moment: 1 -1.341962e-02 3.021589e-04 5.101808e-02 5.275436e-02 -3.410928e-02 7.680115e-04 1.296751e-01 1.340882e-01 < Electronic dipole moment: 2 5.018737e-02 5.129665e-02 2.225411e-02 7.513564e-02 1.275636e-01 1.303831e-01 5.656432e-02 1.909758e-01 < Electronic dipole moment: 3 -7.245217e-02 7.207765e-02 5.411880e-02 1.156432e-01 -1.841551e-01 1.832031e-01 1.375563e-01 2.939357e-01 < Electronic dipole moment: 4 1.313989e-01 1.269631e-01 -9.229935e-02 2.047058e-01 3.339828e-01 3.227082e-01 -2.346016e-01 5.203105e-01 < Electronic dipole moment: 5 6.394188e-02 1.236188e-01 -7.881119e-02 1.599418e-01 1.625241e-01 3.142078e-01 -2.003181e-01 4.065316e-01 < Electronic dipole moment: 6 1.856568e-02 8.957330e-02 -3.932002e-02 9.956970e-02 4.718927e-02 2.276727e-01 -9.994154e-02 2.530810e-01 < Electronic dipole moment: 7 -1.315863e-02 -1.655872e-02 6.406529e-02 6.746631e-02 -3.344591e-02 -4.208807e-02 1.628378e-01 1.714823e-01 < Electronic dipole moment: 8 -5.197685e-02 3.447605e-02 3.110176e-02 6.969584e-02 -1.321120e-01 8.762941e-02 7.905282e-02 1.771492e-01 < Electronic dipole moment: 9 2.713980e-02 7.730306e-02 4.884467e-02 9.538414e-02 6.898252e-02 1.964848e-01 1.241508e-01 2.424424e-01 < Electronic dipole moment: 10 -7.483613e-02 6.592515e-02 2.683316e-02 1.032792e-01 -1.902145e-01 1.675650e-01 6.820311e-02 2.625095e-01 < Electronic dipole moment: 11 -1.105568e-02 -2.186072e-02 3.317648e-02 4.124073e-02 -2.810075e-02 -5.556442e-02 8.432622e-02 1.048235e-01 < Electronic dipole moment: 12 -4.015740e-03 2.848456e-02 6.869885e-02 7.447837e-02 -1.020700e-02 7.240054e-02 1.746151e-01 1.893052e-01 < Electronic dipole moment: 13 8.146628e-02 6.596425e-02 -2.184040e-02 1.070749e-01 2.070667e-01 1.676644e-01 -5.551276e-02 2.721574e-01 < Electronic dipole moment: 14 8.384398e-02 1.092795e-01 -5.553501e-02 1.485125e-01 2.131102e-01 2.777608e-01 -1.411559e-01 3.774811e-01 < Electronic dipole moment: 15 1.305468e-01 8.432535e-02 -4.889571e-02 1.629233e-01 3.318169e-01 2.143337e-01 -1.242805e-01 4.141099e-01 < Electronic dipole moment: 16 -5.573762e-02 4.735420e-02 6.299446e-02 9.652670e-02 -1.416709e-01 1.203624e-01 1.601160e-01 2.453465e-01 < Electronic dipole moment: 17 -5.096572e-02 -1.581704e-01 4.599473e-02 1.724265e-01 -1.295420e-01 -4.020292e-01 1.169070e-01 4.382646e-01 < Electronic dipole moment: 18 8.910540e-02 1.219910e-01 -1.396976e-01 2.057596e-01 2.264834e-01 3.100703e-01 -3.550761e-01 5.229888e-01 < Electronic dipole moment: 19 1.042904e-01 4.578880e-02 -6.818402e-02 1.327485e-01 2.650797e-01 1.163836e-01 -1.733065e-01 3.374130e-01 < Electronic dipole moment: 20 -1.778732e-03 5.576100e-02 -3.070443e-02 6.368057e-02 -4.521086e-03 1.417304e-01 -7.804290e-02 1.618599e-01 < Electronic dipole moment: 21 -1.934631e-02 2.987017e-02 8.539697e-03 3.659827e-02 -4.917342e-02 7.592241e-02 2.170575e-02 9.302354e-02 < Electronic dipole moment: 22 -1.895730e-01 2.786760e-02 7.346241e-02 2.052102e-01 -4.818465e-01 7.083239e-02 1.867229e-01 5.215925e-01 < Electronic dipole moment: 23 -1.419235e-02 7.015053e-02 4.938217e-02 8.695469e-02 -3.607337e-02 1.783049e-01 1.255170e-01 2.210168e-01 < Electronic dipole moment: 24 -1.318469e-01 2.417766e-02 7.643289e-02 1.543054e-01 -3.351214e-01 6.145350e-02 1.942731e-01 3.922052e-01 < Electronic dipole moment: 25 -3.940874e-02 4.139647e-02 5.944701e-02 8.246613e-02 -1.001670e-01 1.052194e-01 1.510992e-01 2.096080e-01 < Electronic dipole moment: 26 -8.237739e-02 -8.006408e-02 4.956355e-02 1.251113e-01 -2.093825e-01 -2.035026e-01 1.259780e-01 3.180013e-01 < Electronic dipole moment: 27 -9.484023e-02 -1.422146e-01 8.111522e-02 1.892071e-01 -2.410599e-01 -3.614734e-01 2.061744e-01 4.809166e-01 < Electronic dipole moment: 28 -3.234279e-02 9.565752e-02 -8.926675e-02 1.347775e-01 -8.220718e-02 2.431372e-01 -2.268935e-01 3.425703e-01 < Electronic dipole moment: 29 6.649094e-02 1.426533e-01 -1.057167e-01 1.895971e-01 1.690031e-01 3.625887e-01 -2.687052e-01 4.819077e-01 < Electronic dipole moment: 30 -6.030407e-03 5.242459e-02 -1.221299e-02 5.416512e-02 -1.532777e-02 1.332500e-01 -3.104232e-02 1.376740e-01 < Electronic dipole moment: 31 -1.359931e-02 7.466242e-02 2.653382e-02 8.039565e-02 -3.456601e-02 1.897730e-01 6.744224e-02 2.043454e-01 < Electronic dipole moment: 32 -1.464283e-01 3.415741e-02 4.688175e-02 1.574988e-01 -3.721836e-01 8.681950e-02 1.191616e-01 4.003221e-01 < Electronic dipole moment: 33 1.043635e-01 5.847039e-02 -4.089550e-02 1.264238e-01 2.652657e-01 1.486169e-01 -1.039460e-01 3.213373e-01 < Electronic dipole moment: 34 -3.779404e-02 6.099548e-02 -1.838453e-02 7.407313e-02 -9.606289e-02 1.550351e-01 -4.672883e-02 1.882752e-01 < Electronic dipole moment: 35 1.754710e-03 5.581854e-02 -2.624857e-02 6.170718e-02 4.460028e-03 1.418766e-01 -6.671722e-02 1.568440e-01 < Electronic dipole moment: 36 -1.218101e-02 5.664961e-02 9.774176e-02 1.136266e-01 -3.096104e-02 1.439890e-01 2.484348e-01 2.888101e-01 < Electronic dipole moment: 37 -2.883619e-02 7.065369e-02 1.303040e-01 1.510053e-01 -7.329430e-02 1.795838e-01 3.311997e-01 3.838172e-01 < Electronic dipole moment: 38 -9.332887e-03 -1.620063e-01 1.108193e-01 1.965046e-01 -2.372184e-02 -4.117791e-01 2.816745e-01 4.994650e-01 < Electronic dipole moment: 39 1.164418e-01 1.614319e-01 -9.716089e-02 2.214931e-01 2.959655e-01 4.103190e-01 -2.469584e-01 5.629793e-01 < Electronic dipole moment: 40 8.154963e-02 5.355571e-02 4.207543e-02 1.062492e-01 2.072785e-01 1.361251e-01 1.069451e-01 2.700587e-01 < Electronic dipole moment: 41 5.447953e-02 7.156580e-02 2.915787e-02 9.455086e-02 1.384732e-01 1.819022e-01 7.411194e-02 2.403244e-01 < Electronic dipole moment: 42 7.772607e-02 5.947677e-02 3.651092e-02 1.044599e-01 1.975600e-01 1.511749e-01 9.280151e-02 2.655107e-01 < Electronic dipole moment: 43 -1.313722e-01 3.181802e-02 8.285883e-02 1.585454e-01 -3.339149e-01 8.087335e-02 2.106062e-01 4.029822e-01 < Electronic dipole moment: 44 -1.404520e-01 3.771325e-02 1.043945e-01 1.790175e-01 -3.569934e-01 9.585754e-02 2.653443e-01 4.550171e-01 < Electronic dipole moment: 45 -1.178093e-01 -1.841013e-01 8.377354e-02 2.340733e-01 -2.994413e-01 -4.679389e-01 2.129311e-01 5.949551e-01 < Electronic dipole moment: 46 7.226290e-03 1.308144e-01 -1.216796e-01 1.788031e-01 1.836740e-02 3.324971e-01 -3.092788e-01 4.544723e-01 < Electronic dipole moment: 47 -1.318647e-01 3.159096e-02 7.561659e-02 1.552551e-01 -3.351667e-01 8.029623e-02 1.921982e-01 3.946193e-01 < Electronic dipole moment: 48 8.071540e-02 2.210674e-02 -3.685638e-02 9.144439e-02 2.051581e-01 5.618973e-02 -9.367959e-02 2.324285e-01 < Electronic dipole moment: 49 -7.021766e-02 5.391778e-02 6.854983e-03 8.879548e-02 -1.784755e-01 1.370454e-01 1.742363e-02 2.256957e-01 > Electronic dipole moment: 0 -1.227483e-01 5.499074e-02 3.201629e-02 1.382613e-01 -3.119952e-01 1.397726e-01 8.137731e-02 3.514252e-01 > Electronic dipole moment: 1 -1.519343e-01 -2.487568e-04 7.097108e-02 1.676931e-01 -3.861785e-01 -6.322768e-04 1.803905e-01 4.262335e-01 > Electronic dipole moment: 2 -1.399362e-01 5.417735e-02 6.815332e-03 1.502124e-01 -3.556824e-01 1.377051e-01 1.732285e-02 3.818019e-01 > Electronic dipole moment: 3 -2.517791e-01 5.973352e-02 2.731009e-03 2.587823e-01 -6.399589e-01 1.518275e-01 6.941535e-03 6.577592e-01 > Electronic dipole moment: 4 1.330804e-02 1.898374e-01 1.906074e-03 1.903128e-01 3.382566e-02 4.825186e-01 4.844757e-03 4.837270e-01 > Electronic dipole moment: 5 -3.176547e-02 1.634631e-01 6.267071e-03 1.666389e-01 -8.073978e-02 4.154819e-01 1.592931e-02 4.235539e-01 > Electronic dipole moment: 6 -1.271775e-01 1.249135e-01 1.047177e-02 1.785698e-01 -3.232530e-01 3.174986e-01 2.661658e-02 4.538792e-01 > Electronic dipole moment: 7 -1.624368e-01 -1.831839e-03 4.496696e-02 1.685559e-01 -4.128733e-01 -4.656071e-03 1.142946e-01 4.284266e-01 > Electronic dipole moment: 8 -1.852207e-01 2.009267e-02 3.109421e-02 1.888843e-01 -4.707841e-01 5.107047e-02 7.903362e-02 4.800960e-01 > Electronic dipole moment: 9 -1.394887e-02 7.533764e-02 6.113270e-02 9.801805e-02 -3.545449e-02 1.914892e-01 1.553839e-01 2.491371e-01 > Electronic dipole moment: 10 -1.109755e-01 5.095617e-02 4.363657e-02 1.296774e-01 -2.820716e-01 1.295177e-01 1.109131e-01 3.296072e-01 > Electronic dipole moment: 11 -1.870874e-01 -1.688038e-02 5.883576e-02 1.968459e-01 -4.755289e-01 -4.290566e-02 1.495456e-01 5.003324e-01 > Electronic dipole moment: 12 -1.334564e-01 3.142606e-02 6.974142e-02 1.538248e-01 -3.392124e-01 7.987708e-02 1.772650e-01 3.909838e-01 > Electronic dipole moment: 13 -6.772857e-02 8.307465e-02 2.049437e-02 1.091264e-01 -1.721489e-01 2.111547e-01 5.209151e-02 2.773718e-01 > Electronic dipole moment: 14 -4.425380e-02 1.442615e-01 9.552879e-03 1.511986e-01 -1.124820e-01 3.666762e-01 2.428100e-02 3.843087e-01 > Electronic dipole moment: 15 -1.238049e-02 1.221326e-01 4.801260e-03 1.228523e-01 -3.146806e-02 3.104301e-01 1.220359e-02 3.122595e-01 > Electronic dipole moment: 16 -2.038611e-01 3.754785e-02 8.128248e-02 2.226567e-01 -5.181632e-01 9.543713e-02 2.065995e-01 5.659370e-01 > Electronic dipole moment: 17 -1.762318e-01 -1.535974e-01 7.005904e-02 2.440452e-01 -4.479367e-01 -3.904056e-01 1.780724e-01 6.203013e-01 > Electronic dipole moment: 18 -9.330608e-03 2.160256e-01 -1.373691e-02 2.166629e-01 -2.371604e-02 5.490824e-01 -3.491576e-02 5.507023e-01 > Electronic dipole moment: 19 1.415813e-02 7.739037e-02 -1.269105e-02 7.969181e-02 3.598639e-02 1.967067e-01 -3.225743e-02 2.025564e-01 > Electronic dipole moment: 20 -1.272649e-01 8.228122e-02 1.585162e-02 1.523740e-01 -3.234752e-01 2.091380e-01 4.029080e-02 3.872961e-01 > Electronic dipole moment: 21 -7.267621e-02 3.523435e-02 3.615647e-02 8.849057e-02 -1.847245e-01 8.955680e-02 9.190060e-02 2.249206e-01 > Electronic dipole moment: 22 -2.923470e-01 3.228503e-02 9.767629e-03 2.942864e-01 -7.430721e-01 8.206038e-02 2.482684e-02 7.480017e-01 > Electronic dipole moment: 23 -1.593796e-01 3.856167e-02 1.270839e-02 1.644700e-01 -4.051027e-01 9.801402e-02 3.230151e-02 4.180411e-01 > Electronic dipole moment: 24 -2.559912e-01 2.148664e-02 7.407115e-02 2.673569e-01 -6.506649e-01 5.461361e-02 1.882701e-01 6.795536e-01 > Electronic dipole moment: 25 -2.386449e-01 -2.885447e-02 7.397929e-02 2.515093e-01 -6.065750e-01 -7.334077e-02 1.880366e-01 6.392729e-01 > Electronic dipole moment: 26 -2.323581e-01 -5.650694e-02 7.834362e-02 2.516367e-01 -5.905954e-01 -1.436264e-01 1.991297e-01 6.395968e-01 > Electronic dipole moment: 27 -1.859014e-01 -1.533012e-01 8.214216e-02 2.545740e-01 -4.725143e-01 -3.896529e-01 2.087846e-01 6.470627e-01 > Electronic dipole moment: 28 -9.372398e-02 1.830241e-01 -3.723729e-04 2.056262e-01 -2.382226e-01 4.652010e-01 -9.464777e-04 5.226499e-01 > Electronic dipole moment: 29 -6.460934e-02 1.867436e-01 -1.910301e-03 1.976137e-01 -1.642206e-01 4.746550e-01 -4.855503e-03 5.022841e-01 > Electronic dipole moment: 30 -1.097299e-01 7.910896e-02 1.345936e-02 1.359413e-01 -2.789057e-01 2.010750e-01 3.421028e-02 3.455284e-01 > Electronic dipole moment: 31 -1.792140e-01 4.372902e-02 3.267282e-02 1.873430e-01 -4.555167e-01 1.111481e-01 8.304603e-02 4.761785e-01 > Electronic dipole moment: 32 -6.532520e-02 5.093729e-02 3.731654e-02 9.085436e-02 -1.660401e-01 1.294697e-01 9.484920e-02 2.309288e-01 > Electronic dipole moment: 33 -9.436255e-02 6.726487e-02 6.977542e-03 1.160928e-01 -2.398457e-01 1.709703e-01 1.773515e-02 2.950785e-01 > Electronic dipole moment: 34 -1.265358e-01 8.574079e-02 1.647248e-02 1.537339e-01 -3.216219e-01 2.179314e-01 4.186886e-02 3.907528e-01 > Electronic dipole moment: 35 -8.808630e-02 8.052738e-02 4.696170e-03 1.194400e-01 -2.238931e-01 2.046802e-01 1.193648e-02 3.035862e-01 > Electronic dipole moment: 36 -2.322585e-01 3.041503e-02 1.149183e-02 2.345232e-01 -5.903424e-01 7.730732e-02 2.920932e-02 5.960987e-01 > Electronic dipole moment: 37 -2.223699e-01 2.431944e-02 1.066020e-01 2.477979e-01 -5.652080e-01 6.181386e-02 2.709553e-01 6.298395e-01 > Electronic dipole moment: 38 -1.809836e-01 -1.637289e-01 9.599379e-02 2.622537e-01 -4.600146e-01 -4.161574e-01 2.439919e-01 6.665827e-01 > Electronic dipole moment: 39 -1.014454e-02 2.306285e-01 7.954541e-03 2.309885e-01 -2.578485e-02 5.861992e-01 2.021843e-02 5.871143e-01 > Electronic dipole moment: 40 4.196367e-03 5.937931e-02 1.840612e-02 6.230808e-02 1.066610e-02 1.509272e-01 4.678370e-02 1.583714e-01 > Electronic dipole moment: 41 -3.943655e-02 3.430297e-02 5.483195e-02 7.575275e-02 -1.002377e-01 8.718948e-02 1.393689e-01 1.925443e-01 > Electronic dipole moment: 42 -1.320442e-01 7.784377e-02 4.048487e-02 1.585381e-01 -3.356229e-01 1.978592e-01 1.029023e-01 4.029638e-01 > Electronic dipole moment: 43 -3.013788e-01 2.363966e-02 4.108204e-02 3.050832e-01 -7.660286e-01 6.008604e-02 1.044202e-01 7.754442e-01 > Electronic dipole moment: 44 -3.500203e-01 2.456638e-02 1.172603e-01 3.699563e-01 -8.896631e-01 6.244152e-02 2.980460e-01 9.403354e-01 > Electronic dipole moment: 45 -2.937024e-01 -1.789257e-01 1.073447e-01 3.602755e-01 -7.465172e-01 -4.547840e-01 2.728432e-01 9.157291e-01 > Electronic dipole moment: 46 -1.339830e-01 2.137143e-01 2.085514e-02 2.531011e-01 -3.405508e-01 5.432078e-01 5.300849e-02 6.433191e-01 > Electronic dipole moment: 47 -2.182219e-01 1.991472e-02 6.485754e-02 2.285254e-01 -5.546648e-01 5.061818e-02 1.648515e-01 5.808539e-01 > Electronic dipole moment: 48 -9.406937e-02 5.845236e-02 1.603751e-02 1.119059e-01 -2.391005e-01 1.485711e-01 4.076330e-02 2.844365e-01 > Electronic dipole moment: 49 -2.578060e-01 7.421858e-02 4.970047e-02 2.728414e-01 -6.552775e-01 1.886448e-01 1.263260e-01 6.934939e-01 < Transition dipole moment: 0 -> 1 -9.532306e-02 -1.088643e-01 -1.083953e-01 1.807968e-01 -2.422871e-01 -2.767056e-01 -2.755135e-01 4.595397e-01 < Transition dipole moment: 0 -> 2 -1.231737e-01 -3.692097e-01 -1.290998e+00 1.348393e+00 -3.130764e-01 -9.384377e-01 -3.281391e+00 3.427274e+00 < Transition dipole moment: 0 -> 3 1.461383e-01 1.281068e+00 -3.354970e-01 1.332310e+00 3.714466e-01 3.256150e+00 -8.527484e-01 3.386394e+00 < Transition dipole moment: 0 -> 4 1.475049e-03 -7.859381e-02 2.119134e-01 2.260231e-01 3.749201e-03 -1.997656e-01 5.386302e-01 5.744936e-01 < Transition dipole moment: 0 -> 5 7.425876e-02 1.157567e-02 1.785448e-01 1.937179e-01 1.887470e-01 2.942241e-02 4.538158e-01 4.923818e-01 < Transition dipole moment: 0 -> 6 1.668752e-02 -4.137240e-02 5.781696e-02 7.302704e-02 4.241546e-02 -1.051582e-01 1.469561e-01 1.856163e-01 < Transition dipole moment: 0 -> 7 -3.255059e-02 -2.436809e-02 1.525295e-01 1.578562e-01 -8.273536e-02 -6.193753e-02 3.876913e-01 4.012306e-01 < Transition dipole moment: 0 -> 8 1.532828e+00 -2.885260e-01 -1.403891e-01 1.566052e+00 3.896060e+00 -7.333600e-01 -3.568336e-01 3.980507e+00 < Transition dipole moment: 0 -> 9 -1.732721e-01 -1.784647e-01 -6.655901e-01 7.105512e-01 -4.404137e-01 -4.536122e-01 -1.691762e+00 1.806041e+00 < Transition dipole moment: 0 -> 10 -1.469033e-01 -5.849453e-01 1.784660e-01 6.289608e-01 -3.733910e-01 -1.486783e+00 4.536154e-01 1.598659e+00 < Transition dipole moment: 0 -> 11 6.161218e-02 1.599387e-01 -7.470961e-02 1.869705e-01 1.566026e-01 4.065236e-01 -1.898929e-01 4.752317e-01 < Transition dipole moment: 0 -> 12 -5.737456e-02 -6.417104e-02 -2.023977e-01 2.199422e-01 -1.458316e-01 -1.631065e-01 -5.144437e-01 5.590375e-01 < Transition dipole moment: 0 -> 13 1.281918e-02 -3.162007e-02 8.079245e-02 8.770165e-02 3.258310e-02 -8.037021e-02 2.053540e-01 2.229154e-01 < Transition dipole moment: 0 -> 14 5.063421e-03 1.341957e-02 -1.928419e-03 1.447211e-02 1.286993e-02 3.410915e-02 -4.901552e-03 3.678443e-02 < Transition dipole moment: 0 -> 15 3.610845e-05 1.677386e-03 -7.395263e-03 7.583195e-03 9.177854e-05 4.263491e-03 -1.879689e-02 1.927456e-02 < Transition dipole moment: 0 -> 16 3.057133e-02 -1.644240e-01 -5.760077e-01 5.997956e-01 7.770459e-02 -4.179243e-01 -1.464066e+00 1.524529e+00 < Transition dipole moment: 0 -> 17 -3.957489e-03 -6.410406e-01 1.631055e-01 6.614772e-01 -1.005894e-02 -1.629363e+00 4.145729e-01 1.681308e+00 < Transition dipole moment: 0 -> 18 -1.561901e-02 2.467302e-02 -6.714909e-03 2.996333e-02 -3.969958e-02 6.271256e-02 -1.706760e-02 7.615921e-02 < Transition dipole moment: 0 -> 19 9.114800e-02 7.464283e-02 -7.058594e-02 1.373386e-01 2.316752e-01 1.897232e-01 -1.794116e-01 3.490799e-01 < Transition dipole moment: 0 -> 20 -5.302008e-02 1.601576e-02 2.570203e-02 6.105921e-02 -1.347636e-01 4.070800e-02 6.532805e-02 1.551971e-01 < Transition dipole moment: 0 -> 21 3.853209e-01 6.994536e-02 6.894295e-02 3.976402e-01 9.793883e-01 1.777834e-01 1.752355e-01 1.010701e+00 < Transition dipole moment: 0 -> 22 -3.072552e-02 9.892285e-03 -1.968510e-03 3.233868e-02 -7.809651e-02 2.514369e-02 -5.003455e-03 8.219674e-02 < Transition dipole moment: 0 -> 23 -1.995757e-02 -3.437848e-03 1.055194e-02 2.283565e-02 -5.072708e-02 -8.738140e-03 2.682036e-02 5.804243e-02 < Transition dipole moment: 0 -> 24 8.761159e-04 -2.291716e-02 -1.432396e-01 1.450639e-01 2.226865e-03 -5.824962e-02 -3.640787e-01 3.687157e-01 < Transition dipole moment: 0 -> 25 1.062920e-03 -4.439423e-02 1.225255e-01 1.303245e-01 2.701674e-03 -1.128389e-01 3.114288e-01 3.312519e-01 < Transition dipole moment: 0 -> 26 1.207139e-02 -1.264587e-01 -8.480934e-02 1.527421e-01 3.068242e-02 -3.214259e-01 -2.155639e-01 3.882316e-01 < Transition dipole moment: 0 -> 27 1.910036e-03 1.161655e-01 1.142091e-01 1.629165e-01 4.854828e-03 2.952633e-01 2.902907e-01 4.140926e-01 < Transition dipole moment: 0 -> 28 -5.907013e-02 2.957425e-01 6.553586e-01 7.214207e-01 -1.501413e-01 7.517026e-01 1.665756e+00 1.833669e+00 < Transition dipole moment: 0 -> 29 -3.328460e-02 5.562263e-01 -3.024115e-01 6.339939e-01 -8.460102e-02 1.413786e+00 -7.686536e-01 1.611452e+00 < Transition dipole moment: 0 -> 30 1.515817e-01 1.877825e-01 1.860171e-01 3.046992e-01 3.852822e-01 4.772955e-01 4.728085e-01 7.744684e-01 < Transition dipole moment: 0 -> 31 1.116537e-02 1.019461e-02 -7.133071e-02 7.291547e-02 2.837955e-02 2.591212e-02 -1.813046e-01 1.853327e-01 < Transition dipole moment: 0 -> 32 -2.458513e-02 -3.993261e-02 8.211026e-02 9.455758e-02 -6.248917e-02 -1.014986e-01 2.087035e-01 2.403414e-01 < Transition dipole moment: 0 -> 33 -5.825058e-03 -2.085107e-01 1.124989e-01 2.369951e-01 -1.480582e-02 -5.299815e-01 2.859438e-01 6.023815e-01 < Transition dipole moment: 0 -> 34 1.472073e-02 3.292476e-01 -1.023025e-01 3.450891e-01 3.741636e-02 8.368640e-01 -2.600272e-01 8.771291e-01 < Transition dipole moment: 0 -> 35 1.057005e-02 6.876951e-02 2.465553e-01 2.561845e-01 2.686640e-02 1.747947e-01 6.266813e-01 6.511562e-01 < Transition dipole moment: 0 -> 36 -7.157960e-02 -3.457936e-03 -1.676255e-04 7.166327e-02 -1.819372e-01 -8.789198e-03 -4.260617e-04 1.821499e-01 < Transition dipole moment: 0 -> 37 -3.118518e-02 2.529122e-03 6.439595e-03 3.194339e-02 -7.926484e-02 6.428388e-03 1.636782e-02 8.119202e-02 < Transition dipole moment: 0 -> 38 9.626671e-02 7.499510e-03 -4.736642e-03 9.667450e-02 2.446856e-01 1.906186e-02 -1.203935e-02 2.457221e-01 < Transition dipole moment: 0 -> 39 1.071551e+00 -3.396129e-02 -1.230870e-02 1.072160e+00 2.723612e+00 -8.632099e-02 -3.128561e-02 2.725159e+00 < Transition dipole moment: 0 -> 40 -9.932406e-02 -3.569555e-03 -1.206705e-02 1.001181e-01 -2.524566e-01 -9.072906e-03 -3.067139e-02 2.544748e-01 < Transition dipole moment: 0 -> 41 9.034633e-02 -4.567090e-03 -1.956419e-03 9.048284e-02 2.296375e-01 -1.160839e-02 -4.972722e-03 2.299845e-01 < Transition dipole moment: 0 -> 42 -6.175296e-02 9.588050e-03 1.793532e-03 6.251860e-02 -1.569604e-01 2.437040e-02 4.558704e-03 1.589065e-01 < Transition dipole moment: 0 -> 43 1.037253e+00 -1.431402e-02 7.615476e-03 1.037380e+00 2.636436e+00 -3.638263e-02 1.935661e-02 2.636758e+00 < Transition dipole moment: 0 -> 44 -1.416336e-01 -8.973329e-02 -2.261826e-01 2.815506e-01 -3.599968e-01 -2.280793e-01 -5.748990e-01 7.156303e-01 < Transition dipole moment: 0 -> 45 -1.027764e-01 -1.980451e-01 8.124192e-02 2.374555e-01 -2.612315e-01 -5.033806e-01 2.064964e-01 6.035517e-01 < Transition dipole moment: 0 -> 46 5.812721e-02 -7.770536e-03 -2.587930e-02 6.410063e-02 1.477447e-01 -1.975074e-02 -6.577862e-02 1.629276e-01 < Transition dipole moment: 0 -> 47 -7.676772e-01 3.898727e-02 1.524206e-02 7.688177e-01 -1.951241e+00 9.909577e-02 3.874145e-02 1.954140e+00 < Transition dipole moment: 0 -> 48 -1.889892e-01 8.120308e-03 2.339171e-02 1.906044e-01 -4.803627e-01 2.063977e-02 5.945581e-02 4.844681e-01 < Transition dipole moment: 0 -> 49 -2.761028e-02 1.912675e-02 -1.578978e-03 3.362519e-02 -7.017836e-02 4.861535e-02 -4.013362e-03 8.546673e-02 > Transition dipole moment: 0 -> 1 -7.808592e-02 -1.049810e-01 -6.230592e-02 1.449153e-01 -1.984747e-01 -2.668352e-01 -1.583659e-01 3.683381e-01 > Transition dipole moment: 0 -> 2 -1.015089e-01 -7.817891e-02 -1.324001e+00 1.330185e+00 -2.580101e-01 -1.987110e-01 -3.365274e+00 3.380995e+00 > Transition dipole moment: 0 -> 3 -1.677820e-01 -1.337624e+00 6.197112e-02 1.349529e+00 -4.264593e-01 -3.399901e+00 1.575149e-01 3.430161e+00 > Transition dipole moment: 0 -> 4 -1.635107e-02 -1.885685e-02 -2.044055e-01 2.059236e-01 -4.156029e-02 -4.792934e-02 -5.195470e-01 5.234057e-01 > Transition dipole moment: 0 -> 5 -6.690793e-02 -2.272684e-02 -1.329427e-01 1.505554e-01 -1.700630e-01 -5.776588e-02 -3.379066e-01 3.826738e-01 > Transition dipole moment: 0 -> 6 -8.302424e-03 -6.434999e-02 2.791456e-02 7.063338e-02 -2.110266e-02 -1.635614e-01 7.095176e-02 1.795322e-01 > Transition dipole moment: 0 -> 7 -9.702198e-01 1.402200e-01 2.546610e-01 1.012838e+00 -2.466053e+00 3.564038e-01 6.472838e-01 2.574377e+00 > Transition dipole moment: 0 -> 8 1.185980e+00 -2.627952e-01 -2.207751e-02 1.214948e+00 3.014462e+00 -6.679589e-01 -5.611545e-02 3.088090e+00 > Transition dipole moment: 0 -> 9 -1.396254e-01 -3.559142e-02 -6.712589e-01 6.865497e-01 -3.548925e-01 -9.046439e-02 -1.706170e+00 1.745036e+00 > Transition dipole moment: 0 -> 10 -1.688677e-01 -6.219171e-01 1.189699e-03 6.444367e-01 -4.292189e-01 -1.580756e+00 3.023915e-03 1.637995e+00 > Transition dipole moment: 0 -> 11 3.486689e-02 1.267375e-01 -8.733982e-02 1.578174e-01 8.862281e-02 3.221347e-01 -2.219957e-01 4.011320e-01 > Transition dipole moment: 0 -> 12 -5.899780e-02 -4.556804e-02 -2.253647e-01 2.373741e-01 -1.499575e-01 -1.158224e-01 -5.728201e-01 6.033448e-01 > Transition dipole moment: 0 -> 13 -2.402469e-02 -5.176502e-03 -8.328630e-02 8.683656e-02 -6.106467e-02 -1.315736e-02 -2.116927e-01 2.207166e-01 > Transition dipole moment: 0 -> 14 -5.224735e-05 -8.412871e-03 1.016839e-02 1.319755e-02 -1.327996e-04 -2.138339e-02 2.584547e-02 3.354483e-02 > Transition dipole moment: 0 -> 15 -7.533797e-03 6.424721e-03 1.886367e-02 2.130430e-02 -1.914901e-02 1.633002e-02 4.794668e-02 5.415014e-02 > Transition dipole moment: 0 -> 16 2.750234e-02 -7.183863e-02 -5.757471e-01 5.808631e-01 6.990398e-02 -1.825956e-01 -1.463403e+00 1.476407e+00 > Transition dipole moment: 0 -> 17 -9.588902e-03 -6.551295e-01 9.545879e-02 6.621170e-01 -2.437256e-02 -1.665173e+00 2.426321e-01 1.682934e+00 > Transition dipole moment: 0 -> 18 5.503234e-02 8.633167e-02 2.520582e-02 1.054374e-01 1.398783e-01 2.194333e-01 6.406683e-02 2.679952e-01 > Transition dipole moment: 0 -> 19 7.687693e-02 5.130464e-02 -9.005599e-02 1.290438e-01 1.954017e-01 1.304034e-01 -2.288995e-01 3.279968e-01 > Transition dipole moment: 0 -> 20 -3.033571e-02 8.846524e-03 -1.118767e-02 3.352134e-02 -7.710570e-02 2.248563e-02 -2.843623e-02 8.520276e-02 > Transition dipole moment: 0 -> 21 3.871129e-01 5.859220e-02 7.690717e-02 3.990040e-01 9.839431e-01 1.489265e-01 1.954786e-01 1.014167e+00 > Transition dipole moment: 0 -> 22 -7.021620e-04 6.173210e-03 -1.476682e-02 1.602063e-02 -1.784718e-03 1.569074e-02 -3.753353e-02 4.072039e-02 > Transition dipole moment: 0 -> 23 -7.852604e-03 -6.462590e-03 3.844150e-03 1.087226e-02 -1.995933e-02 -1.642627e-02 9.770857e-03 2.763452e-02 > Transition dipole moment: 0 -> 24 -6.182270e-03 3.375114e-02 -5.329849e-02 6.338840e-02 -1.571377e-02 8.578685e-02 -1.354713e-01 1.611173e-01 > Transition dipole moment: 0 -> 25 1.270941e-03 2.930379e-02 7.062312e-02 7.647191e-02 3.230411e-03 7.448283e-02 1.795061e-01 1.943722e-01 > Transition dipole moment: 0 -> 26 -1.126737e-03 -3.995612e-02 7.322416e-02 8.342385e-02 -2.863881e-03 -1.015584e-01 1.861173e-01 2.120423e-01 > Transition dipole moment: 0 -> 27 -2.350463e-03 -1.350482e-01 -3.510494e-02 1.395561e-01 -5.974282e-03 -3.432583e-01 -8.922787e-02 3.547162e-01 > Transition dipole moment: 0 -> 28 -5.048868e-02 1.698142e-01 7.319839e-01 7.531178e-01 -1.283295e-01 4.316248e-01 1.860518e+00 1.914235e+00 > Transition dipole moment: 0 -> 29 -5.558162e-02 6.203445e-01 -1.361264e-01 6.375320e-01 -1.412744e-01 1.576759e+00 -3.459988e-01 1.620445e+00 > Transition dipole moment: 0 -> 30 1.500074e-01 1.946944e-01 1.886884e-01 3.098571e-01 3.812808e-01 4.948639e-01 4.795981e-01 7.875784e-01 > Transition dipole moment: 0 -> 31 -2.029123e-02 7.312690e-02 1.234224e-02 7.688698e-02 -5.157516e-02 1.858701e-01 3.137084e-02 1.954272e-01 > Transition dipole moment: 0 -> 32 1.648014e-03 -1.094502e-01 -5.218595e-02 1.212660e-01 4.188833e-03 -2.781948e-01 -1.326435e-01 3.082275e-01 > Transition dipole moment: 0 -> 33 -1.577493e-02 -2.154757e-01 8.648214e-02 2.327182e-01 -4.009589e-02 -5.476847e-01 2.198157e-01 5.915109e-01 > Transition dipole moment: 0 -> 34 2.117156e-02 2.923330e-01 -1.595652e-01 3.337182e-01 5.381274e-02 7.430365e-01 -4.055744e-01 8.482273e-01 > Transition dipole moment: 0 -> 35 -3.737501e-03 -1.018331e-01 -2.342761e-01 2.554785e-01 -9.499782e-03 -2.588341e-01 -5.954707e-01 6.493617e-01 > Transition dipole moment: 0 -> 36 5.241736e-02 4.309547e-03 1.072021e-04 5.259433e-02 1.332317e-01 1.095378e-02 2.724806e-04 1.336815e-01 > Transition dipole moment: 0 -> 37 -2.053928e-02 -2.808060e-03 3.550282e-03 2.103216e-02 -5.220565e-02 -7.137379e-03 9.023919e-03 5.345843e-02 > Transition dipole moment: 0 -> 38 1.150331e-01 4.624554e-03 -4.878335e-03 1.152293e-01 2.923851e-01 1.175445e-02 -1.239949e-02 2.928838e-01 > Transition dipole moment: 0 -> 39 1.069288e+00 -2.646869e-02 -1.702622e-02 1.069752e+00 2.717861e+00 -6.727672e-02 -4.327635e-02 2.719038e+00 > Transition dipole moment: 0 -> 40 6.046282e-02 1.308358e-03 1.210621e-02 6.167678e-02 1.536812e-01 3.325516e-03 3.077091e-02 1.567668e-01 > Transition dipole moment: 0 -> 41 -1.324576e-01 7.341250e-03 -2.830013e-03 1.326911e-01 -3.366738e-01 1.865960e-02 -7.193177e-03 3.372672e-01 > Transition dipole moment: 0 -> 42 3.545857e-02 2.233030e-03 3.017182e-04 3.553010e-02 9.012672e-02 5.675797e-03 7.668913e-04 9.030852e-02 > Transition dipole moment: 0 -> 43 1.033995e+00 -1.392438e-02 5.872207e-03 1.034105e+00 2.628153e+00 -3.539225e-02 1.492566e-02 2.628434e+00 > Transition dipole moment: 0 -> 44 -1.188483e-01 -5.434589e-02 -2.352536e-01 2.691146e-01 -3.020823e-01 -1.381335e-01 -5.979552e-01 6.840212e-01 > Transition dipole moment: 0 -> 45 -1.230766e-01 -2.143673e-01 3.435071e-02 2.495620e-01 -3.128297e-01 -5.448675e-01 8.731081e-02 6.343234e-01 > Transition dipole moment: 0 -> 46 -6.765622e-03 9.888808e-03 -7.418156e-03 1.409224e-02 -1.719650e-02 2.513485e-02 -1.885508e-02 3.581891e-02 > Transition dipole moment: 0 -> 47 -7.931119e-01 3.321562e-02 2.315093e-02 7.941447e-01 -2.015890e+00 8.442571e-02 5.884380e-02 2.018515e+00 > Transition dipole moment: 0 -> 48 7.018940e-02 -2.210014e-03 -1.039394e-02 7.098922e-02 1.784037e-01 -5.617297e-03 -2.641876e-02 1.804366e-01 > Transition dipole moment: 0 -> 49 -4.782233e-02 2.427214e-02 -6.087760e-04 5.363285e-02 -1.215523e-01 6.169363e-02 -1.547355e-03 1.363211e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.190779e+01 5.961461e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): -1.185591e+01 -3.226184e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 > Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 > Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 > Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 > Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 > Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 > Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 > Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 < Energy of MO: 0 occ -1.266048e+00 -3.445120e+01 < Energy of MO: 1 occ -8.254668e-01 -2.246227e+01 < Energy of MO: 2 occ -5.666973e-01 -1.542074e+01 < Energy of MO: 3 occ -5.627689e-01 -1.531384e+01 < Energy of MO: 4 occ -4.986065e-01 -1.356788e+01 < Energy of MO: 5 occ -4.422483e-01 -1.203429e+01 < Energy of MO: 6 occ -4.351503e-01 -1.184114e+01 < Energy of MO: 7 unocc 1.404729e-01 3.822493e+00 < Energy of MO: 8 unocc 1.476918e-01 4.018931e+00 < Energy of MO: 9 unocc 1.505769e-01 4.097438e+00 < Energy of MO: 10 unocc 1.533961e-01 4.174154e+00 < Energy of MO: 11 unocc 1.733797e-01 4.717940e+00 < Energy of MO: 12 unocc 1.791394e-01 4.874669e+00 < Energy of MO: 13 unocc 1.841296e-01 5.010463e+00 > Energy of MO: 0 occ -1.273259e+00 -3.464743e+01 > Energy of MO: 1 occ -8.334050e-01 -2.267829e+01 > Energy of MO: 2 occ -5.685217e-01 -1.547039e+01 > Energy of MO: 3 occ -5.640913e-01 -1.534983e+01 > Energy of MO: 4 occ -5.004722e-01 -1.361865e+01 > Energy of MO: 5 occ -4.441118e-01 -1.208499e+01 > Energy of MO: 6 occ -4.380185e-01 -1.191919e+01 > Energy of MO: 7 unocc 1.457976e-01 3.967386e+00 > Energy of MO: 8 unocc 1.483949e-01 4.038063e+00 > Energy of MO: 9 unocc 1.533384e-01 4.172583e+00 > Energy of MO: 10 unocc 1.562829e-01 4.252708e+00 > Energy of MO: 11 unocc 1.747087e-01 4.754103e+00 > Energy of MO: 12 unocc 1.807492e-01 4.918476e+00 > Energy of MO: 13 unocc 1.851313e-01 5.037720e+00 < Electronic energy(SCF): -1.212233e+01 -3.298681e+02 > Electronic energy(SCF): -1.212603e+01 -3.299686e+02 < Core repulsion energy: 2.183187e+01 5.940802e+02 > Core repulsion energy: 2.194429e+01 5.971393e+02 < Total Dipole moment(SCF): -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 > Total Dipole moment(SCF): -2.770720e-02 -2.351209e-03 1.886511e-02 3.360222e-02 -7.042469e-02 -5.976177e-03 4.795033e-02 8.540835e-02 < Electronic Dipole moment(SCF): -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 > Electronic Dipole moment(SCF): 1.173179e-02 6.123476e-02 5.795645e-02 8.512509e-02 2.981923e-02 1.556433e-01 1.473106e-01 2.163664e-01 < Core Dipole moment: -5.311999e-02 -1.029921e-01 7.703207e-03 1.161397e-01 -1.350176e-01 -2.617797e-01 1.957960e-02 2.951978e-01 > Core Dipole moment: -3.943899e-02 -6.358597e-02 -3.909134e-02 8.442003e-02 -1.002439e-01 -1.616194e-01 -9.936031e-02 2.145744e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.190706e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.153627e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.357129e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.662234e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.673437e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.805912e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.939960e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.004658e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.157261e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.128581e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.248771e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.412746e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.679967e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.648596e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.873613e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 3.994728e-02 < Excitation energies: 1 2.682575e-01 7.299715e+00 5.466365e-01 (6 -> 7) < Excitation energies: 2 2.836521e-01 7.718629e+00 -6.689506e-01 (6 -> 7) < Excitation energies: 3 2.888932e-01 7.861246e+00 7.503295e-01 (5 -> 8) < Excitation energies: 4 2.911619e-01 7.922982e+00 6.525064e-01 (6 -> 10) < Excitation energies: 5 2.966696e-01 8.072855e+00 4.717193e-01 (5 -> 10) < Excitation energies: 6 3.007887e-01 8.184941e+00 5.738652e-01 (5 -> 13) < Excitation energies: 7 3.214774e-01 8.747915e+00 5.290206e-01 (5 -> 7) < Excitation energies: 8 3.243357e-01 8.825693e+00 6.924399e-01 (4 -> 8) < Excitation energies: 9 3.345790e-01 9.104431e+00 8.081229e-01 (6 -> 11) < Excitation energies: 10 3.393267e-01 9.233624e+00 6.223683e-01 (5 -> 11) < Excitation energies: 11 3.397297e-01 9.244590e+00 -6.394752e-01 (5 -> 11) < Excitation energies: 12 3.462514e-01 9.422055e+00 5.252341e-01 (6 -> 8) < Excitation energies: 13 3.484459e-01 9.481770e+00 6.584595e-01 (5 -> 12) < Excitation energies: 14 3.587767e-01 9.762890e+00 6.962489e-01 (6 -> 13) < Excitation energies: 15 3.624443e-01 9.862691e+00 6.667397e-01 (6 -> 12) < Excitation energies: 16 3.849158e-01 1.047418e+01 7.628377e-01 (4 -> 7) < Excitation energies: 17 3.935158e-01 1.070819e+01 7.976166e-01 (4 -> 9) < Excitation energies: 18 3.968443e-01 1.079877e+01 7.216995e-01 (4 -> 10) < Excitation energies: 19 4.034559e-01 1.097868e+01 8.424792e-01 (4 -> 12) < Excitation energies: 20 4.044685e-01 1.100624e+01 9.411005e-01 (4 -> 13) < Excitation energies: 21 4.116119e-01 1.120062e+01 7.923629e-01 (4 -> 11) < Excitation energies: 22 4.342523e-01 1.181670e+01 6.792588e-01 (3 -> 8) < Excitation energies: 23 4.382658e-01 1.192592e+01 6.698582e-01 (2 -> 8) < Excitation energies: 24 4.611226e-01 1.254788e+01 7.048380e-01 (3 -> 7) < Excitation energies: 25 4.662086e-01 1.268628e+01 7.487042e-01 (2 -> 7) < Excitation energies: 26 4.708649e-01 1.281299e+01 -5.934308e-01 (3 -> 10) < Excitation energies: 27 4.725016e-01 1.285753e+01 6.270595e-01 (3 -> 9) < Excitation energies: 28 4.745578e-01 1.291348e+01 -7.294827e-01 (2 -> 9) < Excitation energies: 29 4.804971e-01 1.307510e+01 6.801705e-01 (2 -> 10) < Excitation energies: 30 4.870335e-01 1.325296e+01 6.722478e-01 (3 -> 12) < Excitation energies: 31 4.892371e-01 1.331292e+01 8.004746e-01 (3 -> 11) < Excitation energies: 32 4.917516e-01 1.338135e+01 8.085856e-01 (2 -> 11) < Excitation energies: 33 4.960111e-01 1.349726e+01 -8.099345e-01 (2 -> 12) < Excitation energies: 34 5.021549e-01 1.366444e+01 7.571704e-01 (3 -> 13) < Excitation energies: 35 5.047378e-01 1.373472e+01 -6.381966e-01 (2 -> 13) < Excitation energies: 36 7.066881e-01 1.923012e+01 -7.602206e-01 (1 -> 7) < Excitation energies: 37 7.108158e-01 1.934244e+01 7.763983e-01 (1 -> 8) < Excitation energies: 38 7.149346e-01 1.945451e+01 8.265624e-01 (1 -> 9) < Excitation energies: 39 7.241416e-01 1.970505e+01 8.183867e-01 (1 -> 10) < Excitation energies: 40 7.423567e-01 2.020071e+01 8.129672e-01 (1 -> 12) < Excitation energies: 41 7.450063e-01 2.027282e+01 -7.517583e-01 (1 -> 11) < Excitation energies: 42 7.455333e-01 2.028716e+01 9.204157e-01 (1 -> 13) < Excitation energies: 43 1.106287e+00 3.010383e+01 6.950328e-01 (0 -> 8) < Excitation energies: 44 1.145528e+00 3.117165e+01 8.269875e-01 (0 -> 7) < Excitation energies: 45 1.151699e+00 3.133958e+01 8.052151e-01 (0 -> 9) < Excitation energies: 46 1.158882e+00 3.153503e+01 7.858012e-01 (0 -> 10) < Excitation energies: 47 1.169771e+00 3.183134e+01 8.328969e-01 (0 -> 11) < Excitation energies: 48 1.175547e+00 3.198852e+01 9.705935e-01 (0 -> 12) < Excitation energies: 49 1.180059e+00 3.211130e+01 9.823496e-01 (0 -> 13) > Excitation energies: 1 2.702295e-01 7.353378e+00 5.363657e-01 (5 -> 9) > Excitation energies: 2 2.859498e-01 7.781153e+00 7.810731e-01 (6 -> 7) > Excitation energies: 3 2.902156e-01 7.897232e+00 6.252927e-01 (5 -> 8) > Excitation energies: 4 2.940614e-01 8.001881e+00 -7.109152e-01 (6 -> 10) > Excitation energies: 5 2.985813e-01 8.124875e+00 4.633948e-01 (5 -> 10) > Excitation energies: 6 3.013635e-01 8.200585e+00 5.851724e-01 (5 -> 10) > Excitation energies: 7 3.253066e-01 8.852114e+00 -6.273131e-01 (6 -> 9) > Excitation energies: 8 3.257159e-01 8.863252e+00 7.173866e-01 (4 -> 7) > Excitation energies: 9 3.363402e-01 9.152356e+00 8.322844e-01 (6 -> 11) > Excitation energies: 10 3.413826e-01 9.289568e+00 -8.591856e-01 (5 -> 11) > Excitation energies: 11 3.447262e-01 9.380551e+00 5.638979e-01 (6 -> 9) > Excitation energies: 12 3.491206e-01 9.500131e+00 -6.075793e-01 (6 -> 8) > Excitation energies: 13 3.509133e-01 9.548914e+00 6.711836e-01 (5 -> 12) > Excitation energies: 14 3.625066e-01 9.864386e+00 -6.353831e-01 (6 -> 13) > Excitation energies: 15 3.649027e-01 9.929589e+00 6.474377e-01 (6 -> 12) > Excitation energies: 16 3.900085e-01 1.061276e+01 7.244646e-01 (4 -> 8) > Excitation energies: 17 3.960440e-01 1.077699e+01 8.808949e-01 (4 -> 9) > Excitation energies: 18 4.021496e-01 1.094314e+01 8.038616e-01 (4 -> 10) > Excitation energies: 19 4.057501e-01 1.104111e+01 8.369719e-01 (4 -> 12) > Excitation energies: 20 4.078019e-01 1.109694e+01 9.401553e-01 (4 -> 13) > Excitation energies: 21 4.153787e-01 1.130312e+01 8.674897e-01 (4 -> 11) > Excitation energies: 22 4.348645e-01 1.183336e+01 -6.688997e-01 (3 -> 7) > Excitation energies: 23 4.396103e-01 1.196250e+01 6.589507e-01 (2 -> 7) > Excitation energies: 24 4.658292e-01 1.267596e+01 6.877663e-01 (3 -> 8) > Excitation energies: 25 4.712390e-01 1.282317e+01 -5.880199e-01 (3 -> 9) > Excitation energies: 26 4.741855e-01 1.290335e+01 6.054001e-01 (3 -> 9) > Excitation energies: 27 4.776168e-01 1.299672e+01 8.471443e-01 (2 -> 9) > Excitation energies: 28 4.786961e-01 1.302609e+01 7.735279e-01 (3 -> 10) > Excitation energies: 29 4.856213e-01 1.321453e+01 7.614706e-01 (2 -> 10) > Excitation energies: 30 4.891227e-01 1.330981e+01 6.311823e-01 (3 -> 12) > Excitation energies: 31 4.927309e-01 1.340800e+01 8.058373e-01 (3 -> 11) > Excitation energies: 32 4.958334e-01 1.349242e+01 7.734401e-01 (2 -> 11) > Excitation energies: 33 4.982393e-01 1.355789e+01 6.829540e-01 (2 -> 12) > Excitation energies: 34 5.048247e-01 1.373709e+01 7.171934e-01 (3 -> 13) > Excitation energies: 35 5.069286e-01 1.379434e+01 7.425302e-01 (2 -> 13) > Excitation energies: 36 7.149092e-01 1.945382e+01 8.241443e-01 (1 -> 7) > Excitation energies: 37 7.203158e-01 1.960095e+01 8.085632e-01 (1 -> 8) > Excitation energies: 38 7.236574e-01 1.969188e+01 9.561113e-01 (1 -> 9) > Excitation energies: 39 7.339695e-01 1.997249e+01 9.674682e-01 (1 -> 10) > Excitation energies: 40 7.508541e-01 2.043194e+01 9.353713e-01 (1 -> 12) > Excitation energies: 41 7.532085e-01 2.049601e+01 9.134254e-01 (1 -> 11) > Excitation energies: 42 7.538738e-01 2.051412e+01 9.261850e-01 (1 -> 13) > Excitation energies: 43 1.113338e+00 3.029572e+01 -6.676461e-01 (0 -> 7) > Excitation energies: 44 1.155602e+00 3.144578e+01 7.738005e-01 (0 -> 8) > Excitation energies: 45 1.159969e+00 3.156461e+01 9.454360e-01 (0 -> 9) > Excitation energies: 46 1.169847e+00 3.183341e+01 9.706157e-01 (0 -> 10) > Excitation energies: 47 1.178982e+00 3.208199e+01 8.607622e-01 (0 -> 11) > Excitation energies: 48 1.184082e+00 3.222077e+01 9.857966e-01 (0 -> 12) > Excitation energies: 49 1.187873e+00 3.232393e+01 9.881943e-01 (0 -> 13) < Total dipole moment: 0 -1.356222e-01 -2.744402e-02 -1.122400e-02 1.388255e-01 -3.447172e-01 -6.975576e-02 -2.852858e-02 3.528593e-01 < Total dipole moment: 1 -1.536498e-01 -5.762309e-02 -2.498727e-02 1.659911e-01 -3.905388e-01 -1.464633e-01 -6.351132e-02 4.219073e-01 < Total dipole moment: 2 -1.852971e-01 -4.919021e-02 -4.655041e-02 1.972857e-01 -4.709784e-01 -1.250291e-01 -1.183194e-01 5.014503e-01 < Total dipole moment: 3 -2.583241e-01 -3.956624e-02 2.515627e-02 2.625446e-01 -6.565945e-01 -1.005674e-01 6.394089e-02 6.673219e-01 < Total dipole moment: 4 8.626336e-02 1.012779e-01 -2.460274e-03 1.330588e-01 2.192596e-01 2.574228e-01 -6.253395e-03 3.382017e-01 < Total dipole moment: 5 8.993385e-03 6.930416e-02 1.913538e-03 6.991143e-02 2.285891e-02 1.761536e-01 4.863730e-03 1.776972e-01 < Total dipole moment: 6 -8.792525e-02 1.374093e-02 -2.249992e-03 8.902092e-02 -2.234837e-01 3.492597e-02 -5.718911e-03 2.262687e-01 < Total dipole moment: 7 -1.456796e-01 -3.951196e-02 -9.518806e-03 1.512427e-01 -3.702807e-01 -1.004294e-01 -2.419440e-02 3.844206e-01 < Total dipole moment: 8 -2.654291e-01 -6.589304e-02 -2.655940e-02 2.747724e-01 -6.746535e-01 -1.674834e-01 -6.750727e-02 6.984020e-01 < Total dipole moment: 9 -4.233741e-02 1.731648e-02 4.472067e-02 6.397073e-02 -1.076110e-01 4.401410e-02 1.136686e-01 1.625974e-01 < Total dipole moment: 10 -1.541766e-01 -4.180516e-02 -5.064652e-03 1.598241e-01 -3.918780e-01 -1.062581e-01 -1.287306e-02 4.062325e-01 < Total dipole moment: 11 -1.998169e-01 -4.812652e-02 -2.637206e-02 2.072159e-01 -5.078840e-01 -1.223254e-01 -6.703110e-02 5.266904e-01 < Total dipole moment: 12 -5.494131e-02 1.480432e-02 4.345364e-02 7.159563e-02 -1.396469e-01 3.762884e-02 1.104481e-01 1.819780e-01 < Total dipole moment: 13 -1.073178e-02 1.278795e-03 -1.161351e-02 1.586442e-02 -2.727746e-02 3.250372e-03 -2.951860e-02 4.032335e-02 < Total dipole moment: 14 2.111172e-02 7.180523e-02 -2.709577e-03 7.489351e-02 5.366064e-02 1.825107e-01 -6.887058e-03 1.903603e-01 < Total dipole moment: 15 8.701822e-02 4.161939e-02 -2.024518e-02 9.856070e-02 2.211783e-01 1.057860e-01 -5.145813e-02 2.505164e-01 < Total dipole moment: 16 -3.444080e-01 -1.067485e-01 -1.272324e-01 3.823614e-01 -8.753981e-01 -2.713278e-01 -3.233926e-01 9.718659e-01 < Total dipole moment: 17 -9.770481e-02 -1.740423e-01 7.419785e-02 2.129373e-01 -2.483409e-01 -4.423715e-01 1.885922e-01 5.412326e-01 < Total dipole moment: 18 3.394812e-02 7.262410e-02 -2.054734e-02 8.275825e-02 8.628752e-02 1.845921e-01 -5.222614e-02 2.103505e-01 < Total dipole moment: 19 3.960382e-02 -1.074312e-02 -6.378020e-02 7.584056e-02 1.006629e-01 -2.730628e-02 -1.621131e-01 1.927675e-01 < Total dipole moment: 20 -1.364916e-01 -1.401457e-02 -3.987939e-02 1.428871e-01 -3.469271e-01 -3.562149e-02 -1.013633e-01 3.631829e-01 < Total dipole moment: 21 -1.396574e-01 -3.293207e-02 -9.154902e-03 1.437794e-01 -3.549737e-01 -8.370498e-02 -2.326944e-02 3.654508e-01 < Total dipole moment: 22 -4.742606e-01 -8.080782e-02 1.137407e-02 4.812301e-01 -1.205450e+00 -2.053930e-01 2.891001e-02 1.223165e+00 < Total dipole moment: 23 -1.988695e-01 -2.808582e-02 -3.196403e-03 2.008684e-01 -5.054759e-01 -7.138706e-02 -8.124449e-03 5.105566e-01 < Total dipole moment: 24 -4.695214e-01 -1.036322e-01 -9.347534e-02 4.898241e-01 -1.193405e+00 -2.634069e-01 -2.375907e-01 1.245009e+00 < Total dipole moment: 25 -3.085421e-01 -6.338769e-02 -1.332396e-01 3.420073e-01 -7.842359e-01 -1.611155e-01 -3.386612e-01 8.692960e-01 < Total dipole moment: 26 -2.144238e-01 -4.578557e-02 2.848389e-02 2.211001e-01 -5.450112e-01 -1.163753e-01 7.239884e-02 5.619804e-01 < Total dipole moment: 27 -2.634992e-01 -1.170257e-01 3.739419e-02 2.907321e-01 -6.697483e-01 -2.974497e-01 9.504658e-02 7.389675e-01 < Total dipole moment: 28 -9.502567e-02 -1.085033e-01 5.592037e-02 1.546930e-01 -2.415312e-01 -2.757879e-01 1.421354e-01 3.931905e-01 < Total dipole moment: 29 -2.679384e-02 7.313310e-02 -3.528335e-04 7.788764e-02 -6.810316e-02 1.858858e-01 -8.968135e-04 1.979707e-01 < Total dipole moment: 30 -1.102875e-01 -7.320250e-03 -2.914199e-02 1.143074e-01 -2.803230e-01 -1.860622e-02 -7.407157e-02 2.905405e-01 < Total dipole moment: 31 -3.819237e-01 -6.751205e-02 3.528283e-02 3.894463e-01 -9.707534e-01 -1.715986e-01 8.968002e-02 9.898741e-01 < Total dipole moment: 32 -1.176386e-01 -6.055950e-03 1.331620e-02 1.185447e-01 -2.990075e-01 -1.539269e-02 3.384640e-02 3.013105e-01 < Total dipole moment: 33 3.792848e-03 -8.080130e-04 -4.583872e-02 4.600247e-02 9.640460e-03 -2.053765e-03 -1.165104e-01 1.169266e-01 < Total dipole moment: 34 -2.268315e-01 -1.316763e-03 -2.599901e-02 2.283204e-01 -5.765482e-01 -3.346879e-03 -6.608291e-02 5.803326e-01 < Total dipole moment: 35 -1.126991e-01 -2.184234e-03 -3.809568e-02 1.189838e-01 -2.864527e-01 -5.551771e-03 -9.682957e-02 3.024268e-01 < Total dipole moment: 36 -3.168777e-01 -1.019421e-01 -9.564567e-02 3.463405e-01 -8.054229e-01 -2.591111e-01 -2.431071e-01 8.803100e-01 < Total dipole moment: 37 -2.719661e-01 -6.684521e-02 -2.416476e-02 2.811010e-01 -6.912690e-01 -1.699036e-01 -6.142071e-02 7.144876e-01 < Total dipole moment: 38 -1.488626e-02 -1.561219e-01 1.138751e-01 1.938122e-01 -3.783712e-02 -3.968223e-01 2.894416e-01 4.926216e-01 < Total dipole moment: 39 7.937343e-02 9.580818e-02 2.030343e-02 1.260618e-01 2.017472e-01 2.435202e-01 5.160619e-02 3.204172e-01 < Total dipole moment: 40 6.547812e-02 -1.561702e-02 -2.078832e-02 7.045162e-02 1.664288e-01 -3.969452e-02 -5.283864e-02 1.790702e-01 < Total dipole moment: 41 -3.184806e-02 -2.412912e-02 6.856498e-03 4.054041e-02 -8.094972e-02 -6.133011e-02 1.742748e-02 1.030435e-01 < Total dipole moment: 42 -8.102994e-02 5.588487e-03 -8.863050e-03 8.170457e-02 -2.059576e-01 1.420452e-02 -2.252763e-02 2.076723e-01 < Total dipole moment: 43 -4.056375e-01 -7.320495e-02 1.096378e-03 4.121917e-01 -1.031028e+00 -1.860685e-01 2.786715e-03 1.047687e+00 < Total dipole moment: 44 -5.541889e-01 -1.365099e-01 -1.579609e-01 5.922094e-01 -1.408608e+00 -3.469736e-01 -4.014966e-01 1.505246e+00 < Total dipole moment: 45 -2.048781e-01 -1.517595e-01 8.226217e-02 2.679050e-01 -5.207483e-01 -3.857343e-01 2.090896e-01 6.809466e-01 < Total dipole moment: 46 -1.523513e-01 3.975914e-02 -4.064447e-03 1.575063e-01 -3.872384e-01 1.010577e-01 -1.033080e-02 4.003411e-01 < Total dipole moment: 47 -3.525184e-01 -6.053934e-02 5.635270e-03 3.577233e-01 -8.960125e-01 -1.538757e-01 1.432343e-02 9.092421e-01 < Total dipole moment: 48 -7.045941e-02 -3.834102e-02 -7.017768e-02 1.065808e-01 -1.790900e-01 -9.745317e-02 -1.783739e-01 2.709015e-01 < Total dipole moment: 49 -2.868950e-01 -1.729319e-02 -3.985683e-02 2.901661e-01 -7.292145e-01 -4.395492e-02 -1.013060e-01 7.375288e-01 > Total dipole moment: 0 -2.770720e-02 -2.351209e-03 1.886511e-02 3.360222e-02 -7.042469e-02 -5.976177e-03 4.795033e-02 8.540835e-02 > Total dipole moment: 1 -2.976927e-02 -2.667410e-02 3.961365e-02 5.627573e-02 -7.566595e-02 -6.779882e-02 1.006879e-01 1.430387e-01 > Total dipole moment: 2 1.392561e-02 -1.224567e-02 1.816675e-02 2.595978e-02 3.539537e-02 -3.112541e-02 4.617529e-02 6.598318e-02 > Total dipole moment: 3 -1.308401e-01 1.008721e-02 -1.019392e-02 1.316237e-01 -3.325624e-01 2.563913e-02 -2.591037e-02 3.345541e-01 > Total dipole moment: 4 1.270284e-01 8.005300e-02 3.060907e-02 1.532371e-01 3.228739e-01 2.034745e-01 7.780052e-02 3.894899e-01 > Total dipole moment: 5 4.034374e-02 5.456301e-02 2.977704e-02 7.410406e-02 1.025436e-01 1.386854e-01 7.568569e-02 1.883538e-01 > Total dipole moment: 6 -1.829423e-02 6.541845e-02 1.031944e-02 6.870767e-02 -4.649931e-02 1.662772e-01 2.622941e-02 1.746375e-01 > Total dipole moment: 7 -2.346135e-02 -3.627242e-02 5.019776e-02 6.622642e-02 -5.963281e-02 -9.219532e-02 1.275900e-01 1.683308e-01 > Total dipole moment: 8 -1.021260e-01 -4.745243e-02 -2.202891e-02 1.147464e-01 -2.595786e-01 -1.206121e-01 -5.599192e-02 2.916563e-01 > Total dipole moment: 9 3.565165e-02 2.761113e-02 6.360944e-02 7.797163e-02 9.061748e-02 7.018049e-02 1.616791e-01 1.981842e-01 > Total dipole moment: 10 -1.172148e-01 2.649602e-02 3.125600e-02 1.241704e-01 -2.979303e-01 6.734618e-02 7.944485e-02 3.156097e-01 > Total dipole moment: 11 -6.147355e-02 -3.229963e-02 3.187057e-02 7.640678e-02 -1.562502e-01 -8.209748e-02 8.100692e-02 1.942067e-01 > Total dipole moment: 12 -1.687917e-02 -2.150950e-02 5.887148e-02 6.491083e-02 -4.290257e-02 -5.467172e-02 1.496364e-01 1.649869e-01 > Total dipole moment: 13 3.815120e-02 2.769226e-02 2.366971e-02 5.275064e-02 9.697069e-02 7.038673e-02 6.016240e-02 1.340788e-01 > Total dipole moment: 14 4.683093e-02 5.426960e-02 3.081402e-02 7.802454e-02 1.190324e-01 1.379396e-01 7.832145e-02 1.983187e-01 > Total dipole moment: 15 7.374306e-02 4.527000e-02 2.693837e-02 9.062609e-02 1.874362e-01 1.150649e-01 6.847052e-02 2.303486e-01 > Total dipole moment: 16 -8.578964e-02 -4.262799e-02 -1.121935e-02 9.645145e-02 -2.180556e-01 -1.083496e-01 -2.851674e-02 2.451552e-01 > Total dipole moment: 17 -5.043833e-02 -1.231782e-01 5.365529e-02 1.435123e-01 -1.282015e-01 -3.130878e-01 1.363782e-01 3.647720e-01 > Total dipole moment: 18 7.539795e-02 5.648551e-02 -2.628636e-03 9.424635e-02 1.916425e-01 1.435719e-01 -6.681328e-03 2.395504e-01 > Total dipole moment: 19 7.401923e-02 5.717450e-03 -1.223606e-02 7.524132e-02 1.881381e-01 1.453231e-02 -3.110097e-02 1.912444e-01 > Total dipole moment: 20 -5.275685e-02 -1.113765e-02 8.280101e-03 5.455174e-02 -1.340946e-01 -2.830908e-02 2.104592e-02 1.386567e-01 > Total dipole moment: 21 -7.115805e-02 -2.057654e-02 2.171468e-02 7.719060e-02 -1.808658e-01 -5.230035e-02 5.519322e-02 1.961990e-01 > Total dipole moment: 22 -2.564328e-01 -5.037862e-02 1.028432e-02 2.615369e-01 -6.517872e-01 -1.280497e-01 2.614014e-02 6.647606e-01 > Total dipole moment: 23 -1.159233e-02 -6.628369e-04 -3.289740e-02 3.488639e-02 -2.946478e-02 -1.684764e-03 -8.361686e-02 8.867238e-02 > Total dipole moment: 24 -1.765576e-01 -4.180783e-02 1.629226e-02 1.821701e-01 -4.487648e-01 -1.062649e-01 4.141081e-02 4.630302e-01 > Total dipole moment: 25 -8.740385e-02 -5.706700e-02 2.256372e-02 1.067951e-01 -2.221585e-01 -1.450499e-01 5.735126e-02 2.714462e-01 > Total dipole moment: 26 -9.096131e-02 -6.291128e-02 2.610533e-02 1.136366e-01 -2.312006e-01 -1.599046e-01 6.635313e-02 2.888355e-01 > Total dipole moment: 27 2.807929e-03 -8.710345e-02 4.397058e-02 9.761305e-02 7.137044e-03 -2.213949e-01 1.117621e-01 2.481077e-01 > Total dipole moment: 28 -7.311928e-02 3.914522e-02 3.095097e-02 8.852536e-02 -1.858507e-01 9.949725e-02 7.866954e-02 2.250091e-01 > Total dipole moment: 29 5.804402e-02 7.564182e-02 7.115088e-04 9.534831e-02 1.475332e-01 1.922624e-01 1.808475e-03 2.423513e-01 > Total dipole moment: 30 -1.837064e-02 9.265835e-03 9.651408e-03 2.272633e-02 -4.669353e-02 2.355141e-02 2.453144e-02 5.776457e-02 > Total dipole moment: 31 -1.925240e-01 -1.583705e-02 4.531319e-02 1.984177e-01 -4.893472e-01 -4.025377e-02 1.151747e-01 5.043275e-01 > Total dipole moment: 32 6.427916e-03 2.804410e-02 3.603682e-03 2.899614e-02 1.633814e-02 7.128100e-02 9.159648e-03 7.370085e-02 > Total dipole moment: 33 1.663859e-02 8.176120e-03 -2.099056e-03 1.865738e-02 4.229109e-02 2.078163e-02 -5.335268e-03 4.742233e-02 > Total dipole moment: 34 -5.418590e-02 7.718799e-04 1.128031e-02 5.535298e-02 -1.377268e-01 1.961923e-03 2.867170e-02 1.406933e-01 > Total dipole moment: 35 5.594119e-03 1.083623e-02 -1.949460e-04 1.219656e-02 1.421883e-02 2.754296e-02 -4.955033e-04 3.100057e-02 > Total dipole moment: 36 -7.370207e-02 -1.163166e-02 -1.480484e-02 7.606887e-02 -1.873320e-01 -2.956473e-02 -3.763016e-02 1.933478e-01 > Total dipole moment: 37 -5.758498e-02 -1.079273e-02 1.104491e-02 5.961965e-02 -1.463664e-01 -2.743238e-02 2.807336e-02 1.515381e-01 > Total dipole moment: 38 2.761196e-03 -1.081168e-01 9.006356e-02 1.407420e-01 7.018262e-03 -2.748055e-01 2.289188e-01 3.577305e-01 > Total dipole moment: 39 1.120920e-01 1.178402e-01 2.608681e-02 1.647163e-01 2.849096e-01 2.995199e-01 6.630606e-02 4.186671e-01 > Total dipole moment: 40 1.257712e-01 2.345759e-02 1.114498e-02 1.284245e-01 3.196785e-01 5.962326e-02 2.832772e-02 3.264226e-01 > Total dipole moment: 41 -2.197153e-02 2.571945e-02 5.010613e-02 6.045546e-02 -5.584608e-02 6.537234e-02 1.273571e-01 1.536625e-01 > Total dipole moment: 42 -1.726519e-02 1.930881e-02 3.612076e-02 4.444802e-02 -4.388375e-02 4.907812e-02 9.180983e-02 1.129756e-01 > Total dipole moment: 43 -1.462832e-01 -3.115529e-02 4.664870e-03 1.496368e-01 -3.718148e-01 -7.918886e-02 1.185692e-02 3.803390e-01 > Total dipole moment: 44 -1.468577e-01 -3.640829e-02 2.285653e-03 1.513208e-01 -3.732752e-01 -9.254065e-02 5.809552e-03 3.846192e-01 > Total dipole moment: 45 -8.060839e-02 -1.302005e-01 8.525212e-02 1.752650e-01 -2.048861e-01 -3.309368e-01 2.166893e-01 4.454793e-01 > Total dipole moment: 46 3.048611e-02 9.187151e-02 2.431507e-02 9.980481e-02 7.748797e-02 2.335141e-01 6.180277e-02 2.536786e-01 > Total dipole moment: 47 -1.238259e-01 -1.020191e-02 3.651908e-02 1.295013e-01 -3.147342e-01 -2.593068e-02 9.282226e-02 3.291595e-01 > Total dipole moment: 48 5.904693e-02 -1.980629e-03 4.327165e-03 5.923839e-02 1.500823e-01 -5.034259e-03 1.099856e-02 1.505690e-01 > Total dipole moment: 49 -1.069170e-01 -5.180042e-03 3.272743e-02 1.119337e-01 -2.717559e-01 -1.316636e-02 8.318485e-02 2.845072e-01 < Electronic dipole moment: 0 -8.250217e-02 7.554803e-02 -1.892721e-02 1.134564e-01 -2.096996e-01 1.920240e-01 -4.810818e-02 2.883774e-01 < Electronic dipole moment: 1 -1.005298e-01 4.536896e-02 -3.269048e-02 1.150358e-01 -2.555212e-01 1.153164e-01 -8.309093e-02 2.923920e-01 < Electronic dipole moment: 2 -1.321771e-01 5.380184e-02 -5.425362e-02 1.526725e-01 -3.359608e-01 1.367507e-01 -1.378990e-01 3.880548e-01 < Electronic dipole moment: 3 -2.052041e-01 6.342581e-02 1.745307e-02 2.154905e-01 -5.215769e-01 1.612124e-01 4.436128e-02 5.477224e-01 < Electronic dipole moment: 4 1.393833e-01 2.042700e-01 -1.016348e-02 2.475020e-01 3.542772e-01 5.192026e-01 -2.583300e-02 6.290874e-01 < Electronic dipole moment: 5 6.211338e-02 1.722962e-01 -5.789669e-03 1.832418e-01 1.578765e-01 4.379334e-01 -1.471587e-02 4.657544e-01 < Electronic dipole moment: 6 -3.480526e-02 1.167330e-01 -9.953199e-03 1.222173e-01 -8.846615e-02 2.967057e-01 -2.529851e-02 3.106454e-01 < Electronic dipole moment: 7 -9.255961e-02 6.348009e-02 -1.722201e-02 1.135500e-01 -2.352631e-01 1.613503e-01 -4.377400e-02 2.886153e-01 < Electronic dipole moment: 8 -2.123091e-01 3.709901e-02 -3.426261e-02 2.182325e-01 -5.396359e-01 9.429630e-02 -8.708688e-02 5.546917e-01 < Electronic dipole moment: 9 1.078258e-02 1.203085e-01 3.701746e-02 1.263357e-01 2.740660e-02 3.057938e-01 9.408902e-02 3.211133e-01 < Electronic dipole moment: 10 -1.010566e-01 6.118689e-02 -1.276786e-02 1.188247e-01 -2.568604e-01 1.555216e-01 -3.245267e-02 3.020222e-01 < Electronic dipole moment: 11 -1.466969e-01 5.486553e-02 -3.407527e-02 1.602851e-01 -3.728664e-01 1.394543e-01 -8.661071e-02 4.074043e-01 < Electronic dipole moment: 12 -1.821323e-03 1.177964e-01 3.575043e-02 1.231154e-01 -4.629341e-03 2.994086e-01 9.086854e-02 3.129281e-01 < Electronic dipole moment: 13 4.238821e-02 1.042708e-01 -1.931671e-02 1.142029e-01 1.077401e-01 2.650301e-01 -4.909820e-02 2.902749e-01 < Electronic dipole moment: 14 7.423171e-02 1.747973e-01 -1.041278e-02 1.901916e-01 1.886782e-01 4.442905e-01 -2.646666e-02 4.834190e-01 < Electronic dipole moment: 15 1.401382e-01 1.446114e-01 -2.794839e-02 2.033035e-01 3.561959e-01 3.675657e-01 -7.103774e-02 5.167460e-01 < Electronic dipole moment: 16 -2.912880e-01 -3.756499e-03 -1.349356e-01 3.210459e-01 -7.403805e-01 -9.548071e-03 -3.429722e-01 8.160174e-01 < Electronic dipole moment: 17 -4.458482e-02 -7.105025e-02 6.649465e-02 1.070396e-01 -1.133233e-01 -1.805918e-01 1.690126e-01 2.720677e-01 < Electronic dipole moment: 18 8.706811e-02 1.756161e-01 -2.825055e-02 1.980404e-01 2.213051e-01 4.463718e-01 -7.180574e-02 5.033685e-01 < Electronic dipole moment: 19 9.272381e-02 9.224893e-02 -7.148340e-02 1.490552e-01 2.356805e-01 2.344735e-01 -1.816927e-01 3.788606e-01 < Electronic dipole moment: 20 -8.337160e-02 8.897748e-02 -4.758260e-02 1.308890e-01 -2.119095e-01 2.261582e-01 -1.209429e-01 3.326866e-01 < Electronic dipole moment: 21 -8.653738e-02 7.005998e-02 -1.685811e-02 1.126113e-01 -2.199561e-01 1.780748e-01 -4.284905e-02 2.862296e-01 < Electronic dipole moment: 22 -4.211406e-01 2.218423e-02 3.670865e-03 4.217405e-01 -1.070433e+00 5.638670e-02 9.330411e-03 1.071958e+00 < Electronic dipole moment: 23 -1.457495e-01 7.490623e-02 -1.089961e-02 1.642335e-01 -3.704583e-01 1.903927e-01 -2.770405e-02 4.174401e-01 < Electronic dipole moment: 24 -4.164014e-01 -6.401778e-04 -1.011786e-01 4.285180e-01 -1.058387e+00 -1.627170e-03 -2.571703e-01 1.089184e+00 < Electronic dipole moment: 25 -2.554221e-01 3.960436e-02 -1.409428e-01 2.944042e-01 -6.492183e-01 1.006643e-01 -3.582408e-01 7.483009e-01 < Electronic dipole moment: 26 -1.613039e-01 5.720648e-02 2.078068e-02 1.724046e-01 -4.099936e-01 1.454044e-01 5.281924e-02 4.382089e-01 < Electronic dipole moment: 27 -2.103792e-01 -1.403364e-02 2.969099e-02 2.129270e-01 -5.347307e-01 -3.566996e-02 7.546697e-02 5.412066e-01 < Electronic dipole moment: 28 -4.190568e-02 -5.511248e-03 4.821716e-02 6.411985e-02 -1.065136e-01 -1.400820e-02 1.225558e-01 1.629764e-01 < Electronic dipole moment: 29 2.632615e-02 1.761252e-01 -8.056041e-03 1.782639e-01 6.691442e-02 4.476656e-01 -2.047642e-02 4.531019e-01 < Electronic dipole moment: 30 -5.716753e-02 9.567180e-02 -3.684520e-02 1.173831e-01 -1.453054e-01 2.431735e-01 -9.365118e-02 2.983581e-01 < Electronic dipole moment: 31 -3.288037e-01 3.548000e-02 2.757962e-02 3.318604e-01 -8.357358e-01 9.018117e-02 7.010042e-02 8.435052e-01 < Electronic dipole moment: 32 -6.451860e-02 9.693610e-02 5.612988e-03 1.165794e-01 -1.639900e-01 2.463870e-01 1.426680e-02 2.963154e-01 < Electronic dipole moment: 33 5.691284e-02 1.021840e-01 -5.354193e-02 1.286366e-01 1.446580e-01 2.597260e-01 -1.360900e-01 3.269618e-01 < Electronic dipole moment: 34 -1.737115e-01 1.016753e-01 -3.370222e-02 2.040818e-01 -4.415306e-01 2.584329e-01 -8.566251e-02 5.187243e-01 < Electronic dipole moment: 35 -5.957916e-02 1.008078e-01 -4.579888e-02 1.257356e-01 -1.514351e-01 2.562280e-01 -1.164092e-01 3.195880e-01 < Electronic dipole moment: 36 -2.637577e-01 1.049935e-03 -1.033489e-01 2.832847e-01 -6.704053e-01 2.668670e-03 -2.626867e-01 7.200380e-01 < Electronic dipole moment: 37 -2.188461e-01 3.614685e-02 -3.186797e-02 2.240888e-01 -5.562514e-01 9.187613e-02 -8.100031e-02 5.695770e-01 < Electronic dipole moment: 38 3.823373e-02 -5.312982e-02 1.061719e-01 1.247279e-01 9.718046e-02 -1.350426e-01 2.698620e-01 3.170269e-01 < Electronic dipole moment: 39 1.324934e-01 1.988002e-01 1.260023e-02 2.392380e-01 3.367647e-01 5.052999e-01 3.202659e-02 6.080824e-01 < Electronic dipole moment: 40 1.185981e-01 8.737503e-02 -2.849152e-02 1.500389e-01 3.014464e-01 2.220852e-01 -7.241824e-02 3.813610e-01 < Electronic dipole moment: 41 2.127193e-02 7.886293e-02 -8.467090e-04 8.168583e-02 5.406786e-02 2.004496e-01 -2.152120e-03 2.076247e-01 < Electronic dipole moment: 42 -2.790995e-02 1.085805e-01 -1.656626e-02 1.133276e-01 -7.094003e-02 2.759843e-01 -4.210723e-02 2.880500e-01 < Electronic dipole moment: 43 -3.525175e-01 2.978710e-02 -6.606829e-03 3.538355e-01 -8.960104e-01 7.571128e-02 -1.679289e-02 8.993602e-01 < Electronic dipole moment: 44 -5.010689e-01 -3.351785e-02 -1.656641e-01 5.288082e-01 -1.273590e+00 -8.519390e-02 -4.210762e-01 1.344097e+00 < Electronic dipole moment: 45 -1.517581e-01 -4.876749e-02 7.455896e-02 1.759768e-01 -3.857308e-01 -1.239546e-01 1.895100e-01 4.472885e-01 < Electronic dipole moment: 46 -9.923129e-02 1.427512e-01 -1.176765e-02 1.742505e-01 -2.522208e-01 3.628374e-01 -2.991040e-02 4.429006e-01 < Electronic dipole moment: 47 -2.993984e-01 4.245271e-02 -2.067937e-03 3.024002e-01 -7.609949e-01 1.079040e-01 -5.256172e-03 7.686248e-01 < Electronic dipole moment: 48 -1.733942e-02 6.465103e-02 -7.788089e-02 1.026930e-01 -4.407243e-02 1.643266e-01 -1.979535e-01 2.610195e-01 < Electronic dipole moment: 49 -2.337750e-01 8.569886e-02 -4.756004e-02 2.534897e-01 -5.941970e-01 2.178248e-01 -1.208856e-01 6.443066e-01 > Electronic dipole moment: 0 1.173179e-02 6.123476e-02 5.795645e-02 8.512509e-02 2.981923e-02 1.556433e-01 1.473106e-01 2.163664e-01 > Electronic dipole moment: 1 9.669717e-03 3.691187e-02 7.870499e-02 8.746694e-02 2.457797e-02 9.382062e-02 2.000482e-01 2.223188e-01 > Electronic dipole moment: 2 5.336460e-02 5.134029e-02 5.725810e-02 9.360606e-02 1.356393e-01 1.304940e-01 1.455356e-01 2.379229e-01 > Electronic dipole moment: 3 -9.140109e-02 7.367317e-02 2.889742e-02 1.209006e-01 -2.323185e-01 1.872586e-01 7.344994e-02 3.072988e-01 > Electronic dipole moment: 4 1.664673e-01 1.436390e-01 6.970042e-02 2.306549e-01 4.231179e-01 3.650939e-01 1.771608e-01 5.862664e-01 > Electronic dipole moment: 5 7.978273e-02 1.181490e-01 6.886838e-02 1.583266e-01 2.027875e-01 3.003048e-01 1.750460e-01 4.024262e-01 > Electronic dipole moment: 6 2.114475e-02 1.290044e-01 4.941078e-02 1.397522e-01 5.374462e-02 3.278966e-01 1.255897e-01 3.552146e-01 > Electronic dipole moment: 7 1.597764e-02 2.731355e-02 8.928911e-02 9.473046e-02 4.061112e-02 6.942412e-02 2.269503e-01 2.407809e-01 > Electronic dipole moment: 8 -6.268706e-02 1.613353e-02 1.706243e-02 6.694090e-02 -1.593346e-01 4.100736e-02 4.336838e-02 1.701468e-01 > Electronic dipole moment: 9 7.509064e-02 9.119709e-02 1.027008e-01 1.565342e-01 1.908614e-01 2.317999e-01 2.610394e-01 3.978704e-01 > Electronic dipole moment: 10 -7.777580e-02 9.008199e-02 7.034735e-02 1.382483e-01 -1.976864e-01 2.289656e-01 1.788052e-01 3.513922e-01 > Electronic dipole moment: 11 -2.203456e-02 3.128634e-02 7.096191e-02 8.062227e-02 -5.600629e-02 7.952196e-02 1.803672e-01 2.049214e-01 > Electronic dipole moment: 12 2.255982e-02 4.207646e-02 9.796283e-02 1.089775e-01 5.734136e-02 1.069477e-01 2.489967e-01 2.769932e-01 > Electronic dipole moment: 13 7.759018e-02 9.127823e-02 6.276105e-02 1.352439e-01 1.972146e-01 2.320062e-01 1.595227e-01 3.437557e-01 > Electronic dipole moment: 14 8.626992e-02 1.178556e-01 6.990537e-02 1.619234e-01 2.192763e-01 2.995590e-01 1.776818e-01 4.115684e-01 > Electronic dipole moment: 15 1.131821e-01 1.088560e-01 6.602972e-02 1.703518e-01 2.876801e-01 2.766843e-01 1.678308e-01 4.329911e-01 > Electronic dipole moment: 16 -4.635065e-02 2.095797e-02 2.787200e-02 5.800403e-02 -1.178116e-01 5.326987e-02 7.084357e-02 1.474316e-01 > Electronic dipole moment: 17 -1.099934e-02 -5.959224e-02 9.274664e-02 1.107888e-01 -2.795755e-02 -1.514684e-01 2.357385e-01 2.815971e-01 > Electronic dipole moment: 18 1.148369e-01 1.200715e-01 3.646271e-02 1.701006e-01 2.918864e-01 3.051913e-01 9.267898e-02 4.323527e-01 > Electronic dipole moment: 19 1.134582e-01 6.930342e-02 2.685528e-02 1.356353e-01 2.883821e-01 1.761518e-01 6.825934e-02 3.447506e-01 > Electronic dipole moment: 20 -1.331786e-02 5.244832e-02 4.737145e-02 7.191833e-02 -3.385064e-02 1.333104e-01 1.204062e-01 1.827982e-01 > Electronic dipole moment: 21 -3.171906e-02 4.300943e-02 6.080602e-02 8.095235e-02 -8.062183e-02 1.093191e-01 1.545535e-01 2.057604e-01 > Electronic dipole moment: 22 -2.169938e-01 1.320735e-02 4.937566e-02 2.229320e-01 -5.515433e-01 3.356974e-02 1.255004e-01 5.666368e-01 > Electronic dipole moment: 23 2.784665e-02 6.292313e-02 6.193948e-03 6.908778e-02 7.077915e-02 1.599347e-01 1.574345e-02 1.756037e-01 > Electronic dipole moment: 24 -1.371186e-01 2.177814e-02 5.538361e-02 1.494763e-01 -3.485209e-01 5.535452e-02 1.407711e-01 3.799308e-01 > Electronic dipole moment: 25 -4.796486e-02 6.518970e-03 6.165506e-02 7.838668e-02 -1.219145e-01 1.656957e-02 1.567116e-01 1.992391e-01 > Electronic dipole moment: 26 -5.152232e-02 6.746882e-04 6.519667e-02 8.310000e-02 -1.309567e-01 1.714887e-03 1.657134e-01 2.112192e-01 > Electronic dipole moment: 27 4.224692e-02 -2.351748e-02 8.306192e-02 9.611013e-02 1.073810e-01 -5.977548e-02 2.111224e-01 2.442876e-01 > Electronic dipole moment: 28 -3.368029e-02 1.027312e-01 7.004232e-02 1.288176e-01 -8.560678e-02 2.611167e-01 1.780298e-01 3.274219e-01 > Electronic dipole moment: 29 9.748301e-02 1.392278e-01 3.980285e-02 1.745611e-01 2.477771e-01 3.538818e-01 1.011688e-01 4.436902e-01 > Electronic dipole moment: 30 2.106834e-02 7.285180e-02 4.874275e-02 9.015052e-02 5.355040e-02 1.851708e-01 1.238917e-01 2.291398e-01 > Electronic dipole moment: 31 -1.530850e-01 4.774892e-02 8.440453e-02 1.812156e-01 -3.891033e-01 1.213657e-01 2.145350e-01 4.606042e-01 > Electronic dipole moment: 32 4.586690e-02 9.163007e-02 4.269503e-02 1.110077e-01 1.165821e-01 2.329004e-01 1.085200e-01 2.821535e-01 > Electronic dipole moment: 33 5.607758e-02 7.176209e-02 3.699229e-02 9.830016e-02 1.425350e-01 1.824011e-01 9.402504e-02 2.498541e-01 > Electronic dipole moment: 34 -1.474691e-02 6.435785e-02 5.037166e-02 8.304642e-02 -3.748292e-02 1.635814e-01 1.280320e-01 2.110830e-01 > Electronic dipole moment: 35 4.503311e-02 7.442220e-02 3.889640e-02 9.528680e-02 1.144628e-01 1.891624e-01 9.886480e-02 2.421949e-01 > Electronic dipole moment: 36 -3.426308e-02 5.195431e-02 2.428650e-02 6.680601e-02 -8.708807e-02 1.320547e-01 6.173015e-02 1.698040e-01 > Electronic dipole moment: 37 -1.814599e-02 5.279324e-02 5.013625e-02 7.503364e-02 -4.612252e-02 1.341871e-01 1.274337e-01 1.907165e-01 > Electronic dipole moment: 38 4.220018e-02 -4.453082e-02 1.291549e-01 1.429855e-01 1.072622e-01 -1.131861e-01 3.282791e-01 3.634328e-01 > Electronic dipole moment: 39 1.515310e-01 1.814261e-01 6.517815e-02 2.452046e-01 3.851535e-01 4.611393e-01 1.656664e-01 6.232480e-01 > Electronic dipole moment: 40 1.652102e-01 8.704356e-02 5.023632e-02 1.933770e-01 4.199224e-01 2.212427e-01 1.276880e-01 4.915154e-01 > Electronic dipole moment: 41 1.746745e-02 8.930542e-02 8.919747e-02 1.274235e-01 4.439785e-02 2.269918e-01 2.267174e-01 3.238784e-01 > Electronic dipole moment: 42 2.217380e-02 8.289478e-02 7.521210e-02 1.141056e-01 5.636018e-02 2.106976e-01 1.911701e-01 2.900275e-01 > Electronic dipole moment: 43 -1.068442e-01 3.243068e-02 4.375621e-02 1.199251e-01 -2.715709e-01 8.243058e-02 1.112172e-01 3.048193e-01 > Electronic dipole moment: 44 -1.074187e-01 2.717768e-02 4.137700e-02 1.182771e-01 -2.730313e-01 6.907879e-02 1.051699e-01 3.006304e-01 > Electronic dipole moment: 45 -4.116941e-02 -6.661458e-02 1.243435e-01 1.469480e-01 -1.046422e-01 -1.693174e-01 3.160496e-01 3.735047e-01 > Electronic dipole moment: 46 6.992510e-02 1.554575e-01 6.340642e-02 1.818706e-01 1.777319e-01 3.951336e-01 1.611631e-01 4.622691e-01 > Electronic dipole moment: 47 -8.438693e-02 5.338405e-02 7.561042e-02 1.252515e-01 -2.144902e-01 1.356888e-01 1.921826e-01 3.183577e-01 > Electronic dipole moment: 48 9.848591e-02 6.160534e-02 4.341851e-02 1.240156e-01 2.503263e-01 1.565852e-01 1.103589e-01 3.152162e-01 > Electronic dipole moment: 49 -6.747798e-02 5.840592e-02 7.181877e-02 1.145533e-01 -1.715119e-01 1.484531e-01 1.825452e-01 2.911656e-01 < Transition dipole moment: 0 -> 1 -1.268436e-01 -1.770703e-01 -2.089537e-01 3.018358e-01 -3.224043e-01 -4.500678e-01 -5.311075e-01 7.671902e-01 < Transition dipole moment: 0 -> 2 1.418314e-01 2.858833e-01 1.255484e+00 1.295409e+00 3.604995e-01 7.266429e-01 3.191123e+00 3.292603e+00 < Transition dipole moment: 0 -> 3 1.616426e-01 1.308734e+00 -2.028941e-01 1.334196e+00 4.108545e-01 3.326470e+00 -5.157055e-01 3.391188e+00 < Transition dipole moment: 0 -> 4 5.694020e-04 -8.636656e-02 4.444237e-01 4.527383e-01 1.447276e-03 -2.195219e-01 1.129613e+00 1.150746e+00 < Transition dipole moment: 0 -> 5 -7.586120e-02 3.741484e-03 -2.119996e-01 2.251949e-01 -1.928200e-01 9.509905e-03 -5.388493e-01 5.723884e-01 < Transition dipole moment: 0 -> 6 1.681614e-02 -4.954648e-02 4.770524e-02 7.080555e-02 4.274236e-02 -1.259346e-01 1.212547e-01 1.799698e-01 < Transition dipole moment: 0 -> 7 -5.399124e-02 6.274193e-03 1.396042e-01 1.498124e-01 -1.372321e-01 1.594741e-02 3.548386e-01 3.807852e-01 < Transition dipole moment: 0 -> 8 1.519573e+00 -2.937438e-01 -1.756177e-01 1.557636e+00 3.862370e+00 -7.466224e-01 -4.463758e-01 3.959115e+00 < Transition dipole moment: 0 -> 9 -2.261422e-01 -1.392726e-01 -6.660269e-01 7.170279e-01 -5.747963e-01 -3.539958e-01 -1.692872e+00 1.822503e+00 < Transition dipole moment: 0 -> 10 -6.297624e-02 -2.706106e-01 1.031623e-02 2.780333e-01 -1.600697e-01 -6.878237e-01 2.622123e-02 7.066904e-01 < Transition dipole moment: 0 -> 11 1.501987e-01 5.495539e-01 -1.737381e-01 5.956123e-01 3.817671e-01 1.396827e+00 -4.415982e-01 1.513896e+00 < Transition dipole moment: 0 -> 12 -7.442487e-02 -6.847129e-02 -1.999836e-01 2.241001e-01 -1.891692e-01 -1.740367e-01 -5.083078e-01 5.696056e-01 < Transition dipole moment: 0 -> 13 -2.679114e-02 2.889520e-02 -1.152526e-01 1.218026e-01 -6.809630e-02 7.344429e-02 -2.929430e-01 3.095913e-01 < Transition dipole moment: 0 -> 14 1.016754e-02 9.399379e-03 4.673197e-03 1.461389e-02 2.584330e-02 2.389084e-02 1.187809e-02 3.714482e-02 < Transition dipole moment: 0 -> 15 -2.293436e-03 -2.255162e-03 1.234669e-02 1.275878e-02 -5.829333e-03 -5.732052e-03 3.138216e-02 3.242958e-02 < Transition dipole moment: 0 -> 16 6.706770e-02 -1.896358e-01 -5.639384e-01 5.987373e-01 1.704691e-01 -4.820061e-01 -1.433389e+00 1.521839e+00 < Transition dipole moment: 0 -> 17 -1.683567e-03 -6.323429e-01 1.926636e-01 6.610443e-01 -4.279200e-03 -1.607256e+00 4.897021e-01 1.680207e+00 < Transition dipole moment: 0 -> 18 2.456511e-02 1.119185e-01 9.636945e-02 1.497207e-01 6.243829e-02 2.844686e-01 2.449468e-01 3.805520e-01 < Transition dipole moment: 0 -> 19 8.590908e-02 7.616313e-02 -8.569673e-02 1.432659e-01 2.183592e-01 1.935874e-01 -2.178194e-01 3.641457e-01 < Transition dipole moment: 0 -> 20 -5.362966e-02 1.766733e-02 1.929644e-02 5.967099e-02 -1.363130e-01 4.490587e-02 4.904667e-02 1.516686e-01 < Transition dipole moment: 0 -> 21 3.926749e-01 7.608831e-02 8.989702e-02 4.099567e-01 9.980803e-01 1.933972e-01 2.284955e-01 1.042006e+00 < Transition dipole moment: 0 -> 22 -2.468667e-02 7.856932e-04 -1.249116e-02 2.767811e-02 -6.274726e-02 1.997033e-03 -3.174937e-02 7.035076e-02 < Transition dipole moment: 0 -> 23 -2.025652e-02 -1.148744e-02 -6.234495e-04 2.329542e-02 -5.148696e-02 -2.919816e-02 -1.584651e-03 5.921107e-02 < Transition dipole moment: 0 -> 24 -1.085194e-02 1.998189e-02 -5.380241e-02 5.841010e-02 -2.758289e-02 5.078891e-02 -1.367521e-01 1.484637e-01 < Transition dipole moment: 0 -> 25 -9.800688e-04 7.193696e-02 1.917226e-01 2.047765e-01 -2.491087e-03 1.828455e-01 4.873102e-01 5.204901e-01 < Transition dipole moment: 0 -> 26 1.533200e-02 -5.545850e-03 -1.174077e-01 1.185344e-01 3.897006e-02 -1.409615e-02 -2.984207e-01 3.012844e-01 < Transition dipole moment: 0 -> 27 -5.513432e-02 3.421325e-01 6.379719e-01 7.260183e-01 -1.401375e-01 8.696142e-01 1.621563e+00 1.845355e+00 < Transition dipole moment: 0 -> 28 -2.750107e-02 -5.509685e-02 2.190575e-01 2.275482e-01 -6.990075e-02 -1.400423e-01 5.567888e-01 5.783699e-01 < Transition dipole moment: 0 -> 29 -4.242735e-02 5.399895e-01 -2.510797e-01 5.970174e-01 -1.078396e-01 1.372517e+00 -6.381810e-01 1.517467e+00 < Transition dipole moment: 0 -> 30 1.386473e-01 1.509831e-01 1.691427e-01 2.657597e-01 3.524063e-01 3.837609e-01 4.299178e-01 6.754939e-01 < Transition dipole moment: 0 -> 31 4.937874e-02 5.248901e-02 1.420723e-01 1.593044e-01 1.255083e-01 1.334138e-01 3.611119e-01 4.049115e-01 < Transition dipole moment: 0 -> 32 6.578359e-03 -2.845433e-02 -7.762794e-02 8.293986e-02 1.672053e-02 -7.232370e-02 -1.973106e-01 2.108121e-01 < Transition dipole moment: 0 -> 33 -1.557419e-02 -2.881604e-01 1.314593e-01 3.171127e-01 -3.958564e-02 -7.324307e-01 3.341362e-01 8.060203e-01 < Transition dipole moment: 0 -> 34 2.224522e-02 3.195415e-01 -1.567640e-01 3.566182e-01 5.654171e-02 8.121936e-01 -3.984545e-01 9.064334e-01 < Transition dipole moment: 0 -> 35 -2.290343e-02 -1.075452e-01 -2.342177e-01 2.587440e-01 -5.821471e-02 -2.733527e-01 -5.953221e-01 6.576618e-01 < Transition dipole moment: 0 -> 36 -1.477015e-01 -6.216851e-03 1.281556e-04 1.478324e-01 -3.754199e-01 -1.580166e-02 3.257392e-04 3.757524e-01 < Transition dipole moment: 0 -> 37 3.638932e-02 3.620231e-03 7.957834e-03 3.742480e-02 9.249244e-02 9.201712e-03 2.022680e-02 9.512437e-02 < Transition dipole moment: 0 -> 38 1.317215e-01 1.067337e-02 -4.876611e-03 1.322432e-01 3.348029e-01 2.712901e-02 -1.239511e-02 3.361288e-01 < Transition dipole moment: 0 -> 39 1.039723e+00 -3.120096e-02 -2.153398e-02 1.040414e+00 2.642712e+00 -7.930496e-02 -5.473394e-02 2.644468e+00 < Transition dipole moment: 0 -> 40 1.423528e-01 1.158076e-03 9.226948e-03 1.426562e-01 3.618248e-01 2.943537e-03 2.345257e-02 3.625960e-01 < Transition dipole moment: 0 -> 41 1.555768e-01 -1.406144e-02 -3.321678e-03 1.562463e-01 3.954369e-01 -3.574062e-02 -8.442864e-03 3.971386e-01 < Transition dipole moment: 0 -> 42 5.786989e-03 1.159636e-03 -2.279322e-05 5.902077e-03 1.470906e-02 2.947500e-03 -5.793459e-05 1.500159e-02 < Transition dipole moment: 0 -> 43 1.037180e+00 -1.106833e-02 1.089173e-02 1.037296e+00 2.636249e+00 -2.813290e-02 2.768403e-02 2.636545e+00 < Transition dipole moment: 0 -> 44 -1.727292e-01 -1.000248e-01 -2.279591e-01 3.029945e-01 -4.390340e-01 -2.542377e-01 -5.794143e-01 7.701354e-01 < Transition dipole moment: 0 -> 45 -1.020672e-01 -1.979529e-01 8.377344e-02 2.379518e-01 -2.594290e-01 -5.031463e-01 2.129309e-01 6.048133e-01 < Transition dipole moment: 0 -> 46 6.643608e-02 1.287077e-03 7.756392e-03 6.689971e-02 1.688637e-01 3.271424e-03 1.971479e-02 1.700421e-01 < Transition dipole moment: 0 -> 47 -7.724708e-01 4.128707e-02 3.237701e-02 7.742506e-01 -1.963425e+00 1.049413e-01 8.229416e-02 1.967949e+00 < Transition dipole moment: 0 -> 48 7.824131e-02 -2.259016e-03 -2.423580e-02 8.194010e-02 1.988696e-01 -5.741848e-03 -6.160127e-02 2.082710e-01 < Transition dipole moment: 0 -> 49 -4.286098e-02 3.045249e-02 5.415262e-04 5.258052e-02 -1.089418e-01 7.740252e-02 1.376423e-03 1.336464e-01 > Transition dipole moment: 0 -> 1 -8.830383e-02 -9.826247e-02 -1.504374e-01 2.002111e-01 -2.244460e-01 -2.497583e-01 -3.823737e-01 5.088859e-01 > Transition dipole moment: 0 -> 2 -1.090685e-01 -3.189904e-01 -1.259602e+00 1.303936e+00 -2.772245e-01 -8.107930e-01 -3.201590e+00 3.314275e+00 > Transition dipole moment: 0 -> 3 9.532344e-02 1.301057e+00 -2.910191e-01 1.336610e+00 2.422881e-01 3.306957e+00 -7.396968e-01 3.397325e+00 > Transition dipole moment: 0 -> 4 -1.910908e-02 -4.211629e-02 -2.538228e-01 2.580019e-01 -4.857045e-02 -1.070490e-01 -6.451534e-01 6.557755e-01 > Transition dipole moment: 0 -> 5 -4.661901e-02 -1.052163e-01 -1.129261e-01 1.612331e-01 -1.184937e-01 -2.674332e-01 -2.870296e-01 4.098137e-01 > Transition dipole moment: 0 -> 6 6.646969e-03 -7.356019e-02 5.717728e-02 9.340517e-02 1.689491e-02 -1.869714e-01 1.453302e-01 2.374123e-01 > Transition dipole moment: 0 -> 7 -3.436033e-01 2.508986e-02 1.632112e-01 3.812225e-01 -8.733525e-01 6.377207e-02 4.148416e-01 9.689711e-01 > Transition dipole moment: 0 -> 8 -1.512874e+00 2.127450e-01 9.581202e-02 1.530761e+00 -3.845344e+00 5.407440e-01 2.435299e-01 3.890807e+00 > Transition dipole moment: 0 -> 9 -1.576906e-01 -1.496979e-01 -6.734892e-01 7.077171e-01 -4.008095e-01 -3.804942e-01 -1.711839e+00 1.798838e+00 > Transition dipole moment: 0 -> 10 1.057623e-01 6.473563e-01 -1.330008e-01 6.692869e-01 2.688209e-01 1.645416e+00 -3.380545e-01 1.701158e+00 > Transition dipole moment: 0 -> 11 -1.573147e-02 2.376962e-02 -1.046187e-01 1.084322e-01 -3.998542e-02 6.041635e-02 -2.659143e-01 2.756073e-01 > Transition dipole moment: 0 -> 12 3.569919e-02 2.623372e-02 1.828630e-01 1.881529e-01 9.073830e-02 6.667949e-02 4.647915e-01 4.782371e-01 > Transition dipole moment: 0 -> 13 -5.031847e-03 1.168779e-02 -4.292904e-02 4.477528e-02 -1.278968e-02 2.970739e-02 -1.091147e-01 1.138074e-01 > Transition dipole moment: 0 -> 14 -2.398394e-03 1.766633e-02 -8.321767e-03 1.967494e-02 -6.096110e-03 4.490334e-02 -2.115183e-02 5.000872e-02 > Transition dipole moment: 0 -> 15 -7.980521e-03 -1.243588e-02 1.749972e-02 2.290371e-02 -2.028447e-02 -3.160887e-02 4.447986e-02 5.821544e-02 > Transition dipole moment: 0 -> 16 2.651158e-02 -1.851796e-01 -5.641314e-01 5.943388e-01 6.738572e-02 -4.706797e-01 -1.433879e+00 1.510659e+00 > Transition dipole moment: 0 -> 17 -3.577916e-02 -6.248767e-01 1.770416e-01 6.504574e-01 -9.094156e-02 -1.588278e+00 4.499950e-01 1.653298e+00 > Transition dipole moment: 0 -> 18 -1.029481e-02 3.521509e-02 5.251816e-02 6.406436e-02 -2.616681e-02 8.950785e-02 1.334879e-01 1.628354e-01 > Transition dipole moment: 0 -> 19 3.886087e-02 3.717577e-02 -7.379649e-02 9.131334e-02 9.877450e-02 9.449141e-02 -1.875720e-01 2.320954e-01 > Transition dipole moment: 0 -> 20 -6.060823e-03 -6.379693e-02 1.065509e-03 6.409304e-02 -1.540508e-02 -1.621557e-01 2.708255e-03 1.629083e-01 > Transition dipole moment: 0 -> 21 3.794746e-01 2.711316e-02 6.051354e-02 3.852246e-01 9.645285e-01 6.891478e-02 1.538101e-01 9.791435e-01 > Transition dipole moment: 0 -> 22 -1.787320e-02 -3.236632e-04 -7.172110e-04 1.789051e-02 -4.542915e-02 -8.226698e-04 -1.822969e-03 4.547315e-02 > Transition dipole moment: 0 -> 23 2.420969e-02 6.192294e-05 -6.907545e-03 2.517592e-02 6.153491e-02 1.573925e-04 -1.755723e-02 6.399083e-02 > Transition dipole moment: 0 -> 24 -7.623277e-03 -1.431481e-02 -3.790721e-02 4.123088e-02 -1.937644e-02 -3.638463e-02 -9.635055e-02 1.047985e-01 > Transition dipole moment: 0 -> 25 -1.576064e-03 -2.202814e-02 1.350268e-01 1.368209e-01 -4.005957e-03 -5.598997e-02 3.432040e-01 3.477641e-01 > Transition dipole moment: 0 -> 26 5.630439e-03 -3.841626e-02 -9.202916e-02 9.988432e-02 1.431115e-02 -9.764441e-02 -2.339148e-01 2.538807e-01 > Transition dipole moment: 0 -> 27 8.802748e-03 8.528389e-02 6.026195e-03 8.594850e-02 2.237436e-02 2.167701e-01 1.531706e-02 2.184593e-01 > Transition dipole moment: 0 -> 28 -6.020653e-02 2.884267e-01 6.521062e-01 7.155818e-01 -1.530298e-01 7.331078e-01 1.657489e+00 1.818828e+00 > Transition dipole moment: 0 -> 29 -4.329025e-02 6.056064e-01 -2.509687e-01 6.569767e-01 -1.100329e-01 1.539298e+00 -6.378990e-01 1.669869e+00 > Transition dipole moment: 0 -> 30 1.454917e-01 2.029564e-01 1.142512e-01 2.746133e-01 3.698031e-01 5.158639e-01 2.903976e-01 6.979976e-01 > Transition dipole moment: 0 -> 31 3.953858e-02 7.115708e-02 1.644734e-01 1.835160e-01 1.004971e-01 1.808633e-01 4.180497e-01 4.664512e-01 > Transition dipole moment: 0 -> 32 1.246818e-02 -2.019305e-03 -2.104165e-03 1.280471e-02 3.169095e-02 -5.132562e-03 -5.348255e-03 3.254633e-02 > Transition dipole moment: 0 -> 33 9.455881e-03 1.843400e-01 -4.677926e-02 1.904179e-01 2.403446e-02 4.685457e-01 -1.189010e-01 4.839940e-01 > Transition dipole moment: 0 -> 34 -8.473005e-03 -2.479731e-01 2.334021e-01 3.406450e-01 -2.153623e-02 -6.302850e-01 5.932491e-01 8.658334e-01 > Transition dipole moment: 0 -> 35 -2.238594e-02 -1.508283e-01 -1.989124e-01 2.506320e-01 -5.689939e-02 -3.833673e-01 -5.055849e-01 6.370433e-01 > Transition dipole moment: 0 -> 36 5.449001e-02 4.916052e-03 4.317098e-03 5.488138e-02 1.384998e-01 1.249536e-02 1.097297e-02 1.394946e-01 > Transition dipole moment: 0 -> 37 3.528786e-02 2.046895e-04 1.197868e-03 3.530878e-02 8.969281e-02 5.202689e-04 3.044679e-03 8.974598e-02 > Transition dipole moment: 0 -> 38 5.686847e-02 9.192719e-03 -2.961260e-03 5.768274e-02 1.445453e-01 2.336557e-02 -7.526774e-03 1.466149e-01 > Transition dipole moment: 0 -> 39 1.096626e+00 -1.808114e-02 -1.012365e-02 1.096821e+00 2.787345e+00 -4.595769e-02 -2.573174e-02 2.787842e+00 > Transition dipole moment: 0 -> 40 1.238881e-01 3.549985e-04 1.100893e-02 1.243768e-01 3.148922e-01 9.023165e-04 2.798192e-02 3.161343e-01 > Transition dipole moment: 0 -> 41 -2.986067e-02 1.118234e-02 2.311426e-03 3.196947e-02 -7.589826e-02 2.842268e-02 5.875060e-03 8.125830e-02 > Transition dipole moment: 0 -> 42 -2.297764e-02 3.607835e-03 2.883348e-03 2.343719e-02 -5.840333e-02 9.170205e-03 7.328741e-03 5.957141e-02 > Transition dipole moment: 0 -> 43 1.045163e+00 -1.585927e-02 8.879079e-03 1.045321e+00 2.656539e+00 -4.031025e-02 2.256837e-02 2.656941e+00 > Transition dipole moment: 0 -> 44 -1.244705e-01 -8.750249e-02 -2.133422e-01 2.620391e-01 -3.163724e-01 -2.224092e-01 -5.422620e-01 6.660371e-01 > Transition dipole moment: 0 -> 45 -5.424474e-02 -2.025978e-01 6.907672e-02 2.208165e-01 -1.378764e-01 -5.149523e-01 1.755755e-01 5.612598e-01 > Transition dipole moment: 0 -> 46 6.076604e-02 -7.649764e-03 -9.187257e-04 6.125255e-02 1.544519e-01 -1.944376e-02 -2.335168e-03 1.556885e-01 > Transition dipole moment: 0 -> 47 -7.990102e-01 2.189344e-02 1.690851e-02 7.994889e-01 -2.030882e+00 5.564760e-02 4.297714e-02 2.032099e+00 > Transition dipole moment: 0 -> 48 7.039970e-02 -6.475836e-03 -2.491189e-02 7.495770e-02 1.789382e-01 -1.645994e-02 -6.331972e-02 1.905235e-01 > Transition dipole moment: 0 -> 49 -2.710280e-02 -1.982263e-02 4.482897e-03 3.387617e-02 -6.888845e-02 -5.038412e-02 1.139439e-02 8.610465e-02 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.194429e+01 5.971393e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): -1.185580e+01 -3.226153e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 7.418867e-04 4.109299e-02 1.574854e-03 3.925895e-04 2.174548e-02 8.333770e-04 > Atom coordinates: 1 C 2.823615e+00 -2.504742e-02 5.354307e-03 1.494193e+00 -1.325452e-02 2.833377e-03 > Atom coordinates: 2 H -6.606623e-01 1.970692e+00 3.464580e-03 -3.496074e-01 1.042845e+00 1.833377e-03 > Atom coordinates: 3 H -6.948663e-01 -9.803040e-01 -1.736973e+00 -3.677074e-01 -5.187545e-01 -9.191666e-01 > Atom coordinates: 4 H -7.170751e-01 -9.923601e-01 1.622892e+00 -3.794598e-01 -5.251343e-01 8.587972e-01 > Atom coordinates: 5 H 3.496806e+00 8.990163e-01 -1.665036e+00 1.850430e+00 4.757389e-01 -8.810991e-01 > Atom coordinates: 6 H 3.458941e+00 9.935150e-01 1.721226e+00 1.830393e+00 5.257455e-01 9.108334e-01 > Atom coordinates: 7 H 3.515633e+00 -1.962206e+00 1.574854e-03 1.860393e+00 -1.038355e+00 8.333770e-04 < Energy of MO: 0 occ -1.264435e+00 -3.440730e+01 < Energy of MO: 1 occ -8.250172e-01 -2.245004e+01 < Energy of MO: 2 occ -5.657434e-01 -1.539478e+01 < Energy of MO: 3 occ -5.625170e-01 -1.530699e+01 < Energy of MO: 4 occ -4.987124e-01 -1.357076e+01 < Energy of MO: 5 occ -4.406816e-01 -1.199165e+01 < Energy of MO: 6 occ -4.360333e-01 -1.186517e+01 < Energy of MO: 7 unocc 1.408917e-01 3.833890e+00 < Energy of MO: 8 unocc 1.455217e-01 3.959878e+00 < Energy of MO: 9 unocc 1.497083e-01 4.073804e+00 < Energy of MO: 10 unocc 1.548388e-01 4.213413e+00 < Energy of MO: 11 unocc 1.723755e-01 4.690614e+00 < Energy of MO: 12 unocc 1.801692e-01 4.902693e+00 < Energy of MO: 13 unocc 1.831651e-01 4.984216e+00 > Energy of MO: 0 occ -1.271091e+00 -3.458843e+01 > Energy of MO: 1 occ -8.314264e-01 -2.262444e+01 > Energy of MO: 2 occ -5.674818e-01 -1.544209e+01 > Energy of MO: 3 occ -5.641108e-01 -1.535036e+01 > Energy of MO: 4 occ -4.999431e-01 -1.360425e+01 > Energy of MO: 5 occ -4.427354e-01 -1.204754e+01 > Energy of MO: 6 occ -4.381794e-01 -1.192356e+01 > Energy of MO: 7 unocc 1.452066e-01 3.951303e+00 > Energy of MO: 8 unocc 1.479805e-01 4.026785e+00 > Energy of MO: 9 unocc 1.519970e-01 4.136081e+00 > Energy of MO: 10 unocc 1.558876e-01 4.241952e+00 > Energy of MO: 11 unocc 1.742694e-01 4.742150e+00 > Energy of MO: 12 unocc 1.808997e-01 4.922570e+00 > Energy of MO: 13 unocc 1.841532e-01 5.011103e+00 < Electronic energy(SCF): -1.212223e+01 -3.298654e+02 > Electronic energy(SCF): -1.212569e+01 -3.299595e+02 < Core repulsion energy: 2.180795e+01 5.934291e+02 > Core repulsion energy: 2.191139e+01 5.962441e+02 < Total Dipole moment(SCF): -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 > Total Dipole moment(SCF): 2.301544e-02 -2.877886e-02 3.421281e-02 5.028369e-02 5.849944e-02 -7.314858e-02 8.696029e-02 1.278084e-01 < Electronic Dipole moment(SCF): -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 > Electronic Dipole moment(SCF): 6.241680e-02 5.986568e-02 9.602473e-02 1.292304e-01 1.586477e-01 1.521634e-01 2.440706e-01 3.284711e-01 < Core Dipole moment: -7.207960e-02 -8.193908e-02 7.817542e-02 1.342419e-01 -1.832081e-01 -2.082684e-01 1.987021e-01 3.412088e-01 > Core Dipole moment: -3.940135e-02 -8.864453e-02 -6.181193e-02 1.150262e-01 -1.001483e-01 -2.253120e-01 -1.571103e-01 2.923676e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.192899e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.145080e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.153750e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.645423e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.813919e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.797214e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963290e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.006200e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.161684e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.141350e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.234656e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.412187e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.690735e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.557889e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 4.053700e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.081167e-02 < Excitation energies: 1 2.679453e-01 7.291222e+00 -5.183805e-01 (5 -> 9) < Excitation energies: 2 2.840052e-01 7.728237e+00 6.478042e-01 (6 -> 7) < Excitation energies: 3 2.878523e-01 7.832923e+00 -5.889137e-01 (5 -> 8) < Excitation energies: 4 2.926462e-01 7.963373e+00 5.779388e-01 (6 -> 10) < Excitation energies: 5 2.953441e-01 8.036787e+00 -5.083540e-01 (6 -> 10) < Excitation energies: 6 3.002572e-01 8.170479e+00 6.230590e-01 (5 -> 13) < Excitation energies: 7 3.209219e-01 8.732799e+00 6.257397e-01 (6 -> 9) < Excitation energies: 8 3.245040e-01 8.830273e+00 -6.223919e-01 (4 -> 8) < Excitation energies: 9 3.351484e-01 9.119926e+00 7.604012e-01 (6 -> 11) < Excitation energies: 10 3.378138e-01 9.192455e+00 7.857742e-01 (5 -> 11) < Excitation energies: 11 3.393239e-01 9.233548e+00 3.963952e-01 (6 -> 8) < Excitation energies: 12 3.446998e-01 9.379833e+00 -6.112403e-01 (6 -> 9) < Excitation energies: 13 3.486643e-01 9.487715e+00 6.566886e-01 (5 -> 12) < Excitation energies: 14 3.590080e-01 9.769183e+00 -4.946429e-01 (5 -> 13) < Excitation energies: 15 3.619976e-01 9.850535e+00 5.832837e-01 (6 -> 13) < Excitation energies: 16 3.857088e-01 1.049575e+01 6.945973e-01 (4 -> 7) < Excitation energies: 17 3.920095e-01 1.066721e+01 8.178680e-01 (4 -> 9) < Excitation energies: 18 3.989230e-01 1.085534e+01 8.789303e-01 (4 -> 10) < Excitation energies: 19 4.018701e-01 1.093553e+01 6.903281e-01 (4 -> 12) < Excitation energies: 20 4.041128e-01 1.099656e+01 9.012743e-01 (4 -> 13) < Excitation energies: 21 4.121987e-01 1.121659e+01 6.293964e-01 (4 -> 11) < Excitation energies: 22 4.341647e-01 1.181432e+01 -5.386398e-01 (3 -> 8) < Excitation energies: 23 4.371551e-01 1.189569e+01 -5.423454e-01 (2 -> 8) < Excitation energies: 24 4.618154e-01 1.256674e+01 6.249650e-01 (3 -> 7) < Excitation energies: 25 4.660474e-01 1.268190e+01 6.200163e-01 (2 -> 7) < Excitation energies: 26 4.681199e-01 1.273829e+01 6.933858e-01 (3 -> 9) < Excitation energies: 27 4.717236e-01 1.283636e+01 7.521403e-01 (2 -> 9) < Excitation energies: 28 4.763379e-01 1.296192e+01 7.427254e-01 (3 -> 10) < Excitation energies: 29 4.791149e-01 1.303749e+01 6.724374e-01 (2 -> 10) < Excitation energies: 30 4.851090e-01 1.320059e+01 5.529792e-01 (3 -> 11) < Excitation energies: 31 4.887675e-01 1.330015e+01 -6.534045e-01 (2 -> 11) < Excitation energies: 32 4.898175e-01 1.332872e+01 5.110894e-01 (3 -> 12) < Excitation energies: 33 4.951530e-01 1.347391e+01 5.961980e-01 (2 -> 12) < Excitation energies: 34 5.019143e-01 1.365789e+01 7.898247e-01 (2 -> 13) < Excitation energies: 35 5.039944e-01 1.371450e+01 7.012336e-01 (3 -> 13) < Excitation energies: 36 7.060449e-01 1.921261e+01 7.578122e-01 (1 -> 7) < Excitation energies: 37 7.104889e-01 1.933354e+01 7.424601e-01 (1 -> 8) < Excitation energies: 38 7.135410e-01 1.941659e+01 8.901107e-01 (1 -> 9) < Excitation energies: 39 7.242887e-01 1.970906e+01 9.357851e-01 (1 -> 10) < Excitation energies: 40 7.412680e-01 2.017109e+01 7.965704e-01 (1 -> 11) < Excitation energies: 41 7.444724e-01 2.025829e+01 9.741884e-01 (1 -> 13) < Excitation energies: 42 7.457070e-01 2.029188e+01 8.026478e-01 (1 -> 12) < Excitation energies: 43 1.104698e+00 3.006061e+01 -5.433329e-01 (0 -> 8) < Excitation energies: 44 1.144800e+00 3.115184e+01 7.177362e-01 (0 -> 7) < Excitation energies: 45 1.148402e+00 3.124985e+01 8.488374e-01 (0 -> 9) < Excitation energies: 46 1.158682e+00 3.152959e+01 9.402604e-01 (0 -> 10) < Excitation energies: 47 1.166934e+00 3.175414e+01 8.349344e-01 (0 -> 11) < Excitation energies: 48 1.174399e+00 3.195727e+01 9.740441e-01 (0 -> 12) < Excitation energies: 49 1.177925e+00 3.205323e+01 9.862241e-01 (0 -> 13) > Excitation energies: 1 2.697292e-01 7.339763e+00 5.069857e-01 (6 -> 8) > Excitation energies: 2 2.860182e-01 7.783014e+00 7.337893e-01 (6 -> 7) > Excitation energies: 3 2.891666e-01 7.868685e+00 7.515187e-01 (5 -> 7) > Excitation energies: 4 2.943205e-01 8.008932e+00 6.553808e-01 (6 -> 10) > Excitation energies: 5 2.980785e-01 8.111194e+00 4.888767e-01 (5 -> 10) > Excitation energies: 6 3.002723e-01 8.170891e+00 -5.019485e-01 (5 -> 13) > Excitation energies: 7 3.245747e-01 8.832197e+00 -5.351809e-01 (5 -> 8) > Excitation energies: 8 3.253591e-01 8.853543e+00 7.886262e-01 (4 -> 7) > Excitation energies: 9 3.362721e-01 9.150502e+00 8.458857e-01 (6 -> 11) > Excitation energies: 10 3.402005e-01 9.257400e+00 8.493011e-01 (5 -> 11) > Excitation energies: 11 3.436009e-01 9.349932e+00 5.580037e-01 (5 -> 8) > Excitation energies: 12 3.482896e-01 9.477519e+00 -5.409879e-01 (6 -> 8) > Excitation energies: 13 3.502900e-01 9.531952e+00 6.185818e-01 (5 -> 12) > Excitation energies: 14 3.612308e-01 9.829669e+00 -6.046577e-01 (6 -> 13) > Excitation energies: 15 3.646163e-01 9.921793e+00 6.163791e-01 (6 -> 12) > Excitation energies: 16 3.899016e-01 1.060985e+01 7.914946e-01 (4 -> 8) > Excitation energies: 17 3.939593e-01 1.072026e+01 7.614692e-01 (4 -> 9) > Excitation energies: 18 4.012723e-01 1.091926e+01 8.328035e-01 (4 -> 10) > Excitation energies: 19 4.051530e-01 1.102486e+01 9.129112e-01 (4 -> 12) > Excitation energies: 20 4.069020e-01 1.107246e+01 9.196803e-01 (4 -> 13) > Excitation energies: 21 4.144288e-01 1.127727e+01 8.612330e-01 (4 -> 11) > Excitation energies: 22 4.348975e-01 1.183426e+01 7.276401e-01 (3 -> 7) > Excitation energies: 23 4.389185e-01 1.194368e+01 7.191496e-01 (2 -> 7) > Excitation energies: 24 4.659694e-01 1.267977e+01 6.800987e-01 (3 -> 8) > Excitation energies: 25 4.699113e-01 1.278704e+01 -5.302446e-01 (2 -> 8) > Excitation energies: 26 4.728932e-01 1.286818e+01 5.981033e-01 (2 -> 8) > Excitation energies: 27 4.755153e-01 1.293953e+01 7.767697e-01 (2 -> 9) > Excitation energies: 28 4.781937e-01 1.301242e+01 7.316947e-01 (3 -> 10) > Excitation energies: 29 4.838956e-01 1.316757e+01 7.487129e-01 (2 -> 10) > Excitation energies: 30 4.878554e-01 1.327533e+01 5.856674e-01 (3 -> 12) > Excitation energies: 31 4.917041e-01 1.338006e+01 7.759716e-01 (3 -> 11) > Excitation energies: 32 4.948785e-01 1.346644e+01 7.333071e-01 (2 -> 11) > Excitation energies: 33 4.972626e-01 1.353131e+01 5.674371e-01 (2 -> 12) > Excitation energies: 34 5.042630e-01 1.372180e+01 6.756946e-01 (3 -> 13) > Excitation energies: 35 5.063228e-01 1.377786e+01 7.476143e-01 (2 -> 13) > Excitation energies: 36 7.128637e-01 1.939816e+01 9.079771e-01 (1 -> 7) > Excitation energies: 37 7.186587e-01 1.955586e+01 8.654977e-01 (1 -> 8) > Excitation energies: 38 7.209014e-01 1.961688e+01 8.512598e-01 (1 -> 9) > Excitation energies: 39 7.315919e-01 1.990779e+01 9.241891e-01 (1 -> 10) > Excitation energies: 40 7.491373e-01 2.038523e+01 8.903684e-01 (1 -> 12) > Excitation energies: 41 7.509056e-01 2.043334e+01 8.119807e-01 (1 -> 11) > Excitation energies: 42 7.515128e-01 2.044987e+01 8.299049e-01 (1 -> 13) > Excitation energies: 43 1.111248e+00 3.023885e+01 7.269244e-01 (0 -> 7) > Excitation energies: 44 1.153594e+00 3.139114e+01 8.585305e-01 (0 -> 8) > Excitation energies: 45 1.156721e+00 3.147623e+01 8.088218e-01 (0 -> 9) > Excitation energies: 46 1.167065e+00 3.175770e+01 9.332829e-01 (0 -> 10) > Excitation energies: 47 1.176199e+00 3.200627e+01 8.532149e-01 (0 -> 11) > Excitation energies: 48 1.182232e+00 3.217042e+01 9.809648e-01 (0 -> 12) > Excitation energies: 49 1.184867e+00 3.224214e+01 9.825611e-01 (0 -> 13) < Total dipole moment: 0 -1.523547e-01 -5.144138e-02 9.739598e-02 1.880004e-01 -3.872472e-01 -1.307510e-01 2.475559e-01 4.778495e-01 < Total dipole moment: 1 -1.685636e-01 -8.317422e-02 1.423757e-01 2.358018e-01 -4.284460e-01 -2.114078e-01 3.618830e-01 5.993484e-01 < Total dipole moment: 2 -1.996259e-01 -7.683645e-02 2.165865e-01 3.044077e-01 -5.073986e-01 -1.952988e-01 5.505081e-01 7.737274e-01 < Total dipole moment: 3 -2.200112e-01 -8.474080e-02 1.340618e-01 2.712167e-01 -5.592129e-01 -2.153897e-01 3.407511e-01 6.893643e-01 < Total dipole moment: 4 2.175438e-02 6.189931e-02 -3.150896e-02 7.278456e-02 5.529413e-02 1.573324e-01 -8.008781e-02 1.849999e-01 < Total dipole moment: 5 -1.633123e-02 4.944449e-02 -2.033874e-02 5.590287e-02 -4.150985e-02 1.256754e-01 -5.169593e-02 1.420910e-01 < Total dipole moment: 6 -1.562404e-01 -6.778034e-03 5.306076e-02 1.651437e-01 -3.971236e-01 -1.722805e-02 1.348670e-01 4.197536e-01 < Total dipole moment: 7 -1.308551e-01 -7.501490e-02 1.140759e-01 1.891127e-01 -3.326005e-01 -1.906689e-01 2.899521e-01 4.806765e-01 < Total dipole moment: 8 -2.318719e-01 -1.127252e-01 1.510690e-01 2.988200e-01 -5.893597e-01 -2.865190e-01 3.839793e-01 7.595249e-01 < Total dipole moment: 9 -9.117582e-04 -1.579594e-02 8.856654e-02 8.996875e-02 -2.317459e-03 -4.014930e-02 2.251137e-01 2.286778e-01 < Total dipole moment: 10 -1.533999e-01 -5.596764e-02 1.232276e-01 2.045701e-01 -3.899037e-01 -1.422556e-01 3.132133e-01 5.199655e-01 < Total dipole moment: 11 -1.590264e-01 -7.170943e-02 1.289767e-01 2.169485e-01 -4.042049e-01 -1.822672e-01 3.278262e-01 5.514281e-01 < Total dipole moment: 12 -5.234321e-02 -5.954047e-02 8.449121e-02 1.158604e-01 -1.330432e-01 -1.513368e-01 2.147553e-01 2.944879e-01 < Total dipole moment: 13 -3.375284e-04 -2.940359e-03 1.931310e-02 1.953856e-02 -8.579118e-04 -7.473648e-03 4.908901e-02 4.966208e-02 < Total dipole moment: 14 6.011464e-03 4.068523e-02 -1.182278e-02 4.279257e-02 1.527962e-02 1.034116e-01 -3.005053e-02 1.087679e-01 < Total dipole moment: 15 5.124828e-02 2.954745e-02 -8.765807e-03 5.980198e-02 1.302602e-01 7.510215e-02 -2.228046e-02 1.520015e-01 < Total dipole moment: 16 -3.313950e-01 -1.352556e-01 2.302446e-01 4.255929e-01 -8.423222e-01 -3.437856e-01 5.852236e-01 1.081750e+00 < Total dipole moment: 17 -1.530839e-01 -1.428968e-01 8.445808e-02 2.258037e-01 -3.891004e-01 -3.632075e-01 2.146711e-01 5.739360e-01 < Total dipole moment: 18 -5.323049e-02 6.565717e-02 -8.163218e-02 1.175081e-01 -1.352984e-01 1.668839e-01 -2.074884e-01 2.986759e-01 < Total dipole moment: 19 -2.984163e-02 -5.057192e-02 2.975777e-02 6.582984e-02 -7.584988e-02 -1.285410e-01 7.563673e-02 1.673228e-01 < Total dipole moment: 20 -1.328161e-01 -1.902996e-02 3.845884e-02 1.395756e-01 -3.375849e-01 -4.836935e-02 9.775265e-02 3.547658e-01 < Total dipole moment: 21 -6.504769e-02 -5.705743e-02 5.419709e-02 1.020984e-01 -1.653348e-01 -1.450256e-01 1.377553e-01 2.595082e-01 < Total dipole moment: 22 -4.172889e-01 -1.258143e-01 1.898141e-01 4.753826e-01 -1.060643e+00 -3.197882e-01 4.824595e-01 1.208302e+00 < Total dipole moment: 23 -2.293249e-01 -8.818801e-02 1.807400e-01 3.050147e-01 -5.828859e-01 -2.241516e-01 4.593954e-01 7.752703e-01 < Total dipole moment: 24 -4.420575e-01 -1.312827e-01 2.367791e-01 5.183766e-01 -1.123598e+00 -3.336874e-01 6.018325e-01 1.317582e+00 < Total dipole moment: 25 -3.487426e-01 -1.161681e-01 2.287315e-01 4.329371e-01 -8.864154e-01 -2.952698e-01 5.813776e-01 1.100417e+00 < Total dipole moment: 26 -3.419371e-01 -1.275857e-01 1.423736e-01 3.917516e-01 -8.691177e-01 -3.242906e-01 3.618776e-01 9.957336e-01 < Total dipole moment: 27 -2.340783e-01 -1.285353e-01 1.498363e-01 3.062105e-01 -5.949679e-01 -3.267041e-01 3.808458e-01 7.783097e-01 < Total dipole moment: 28 -1.987856e-01 3.415525e-02 -2.055370e-02 2.027431e-01 -5.052627e-01 8.681400e-02 -5.224231e-02 5.153216e-01 < Total dipole moment: 29 -1.371494e-01 3.164954e-02 2.641859e-03 1.407787e-01 -3.485991e-01 8.044513e-02 6.714937e-03 3.578238e-01 < Total dipole moment: 30 -2.407507e-01 -3.376581e-02 9.170456e-02 2.598284e-01 -6.119275e-01 -8.582414e-02 2.330898e-01 6.604179e-01 < Total dipole moment: 31 -2.108872e-01 -5.395676e-02 1.355740e-01 2.564470e-01 -5.360220e-01 -1.371444e-01 3.445947e-01 6.518234e-01 < Total dipole moment: 32 -1.902493e-01 -4.909859e-02 9.323600e-02 2.174820e-01 -4.835657e-01 -1.247962e-01 2.369823e-01 5.527843e-01 < Total dipole moment: 33 -1.474472e-01 -3.904928e-02 4.339326e-02 1.585828e-01 -3.747735e-01 -9.925340e-02 1.102947e-01 4.030773e-01 < Total dipole moment: 34 -1.424858e-01 -7.238213e-03 5.454635e-02 1.527412e-01 -3.621627e-01 -1.839771e-02 1.386430e-01 3.882296e-01 < Total dipole moment: 35 -1.885237e-01 -2.228605e-02 5.320132e-02 1.971503e-01 -4.791795e-01 -5.664549e-02 1.352243e-01 5.011061e-01 < Total dipole moment: 36 -3.260145e-01 -1.724600e-01 3.620909e-01 5.168537e-01 -8.286465e-01 -4.383497e-01 9.203436e-01 1.313711e+00 < Total dipole moment: 37 -2.042966e-01 -1.124644e-01 2.697827e-01 3.566063e-01 -5.192703e-01 -2.858561e-01 6.857194e-01 9.064030e-01 < Total dipole moment: 38 -4.413820e-02 -1.482133e-01 1.476926e-01 2.138421e-01 -1.121881e-01 -3.767207e-01 3.753972e-01 5.435326e-01 < Total dipole moment: 39 2.027141e-03 6.712266e-02 7.122322e-03 6.752991e-02 5.152480e-03 1.706088e-01 1.810314e-02 1.716439e-01 < Total dipole moment: 40 9.010977e-03 -6.179943e-02 1.611294e-01 1.728093e-01 2.290362e-02 -1.570785e-01 4.095501e-01 4.392375e-01 < Total dipole moment: 41 -8.227453e-02 -2.457789e-02 1.438550e-01 1.675334e-01 -2.091210e-01 -6.247077e-02 3.656431e-01 4.258275e-01 < Total dipole moment: 42 7.763002e-02 -4.962229e-02 1.027857e-01 1.380351e-01 1.973159e-01 -1.261273e-01 2.612551e-01 3.508502e-01 < Total dipole moment: 43 -3.908821e-01 -1.473686e-01 2.318848e-01 4.777833e-01 -9.935234e-01 -3.745736e-01 5.893925e-01 1.214404e+00 < Total dipole moment: 44 -5.486515e-01 -1.785480e-01 3.344678e-01 6.669082e-01 -1.394533e+00 -4.538238e-01 8.501324e-01 1.695112e+00 < Total dipole moment: 45 -3.294944e-01 -1.777694e-01 1.593980e-01 4.069106e-01 -8.374915e-01 -4.518447e-01 4.051494e-01 1.034264e+00 < Total dipole moment: 46 -2.467120e-01 3.523412e-02 -6.347466e-04 2.492161e-01 -6.270794e-01 8.955621e-02 -1.613365e-03 6.334442e-01 < Total dipole moment: 47 -3.530622e-01 -1.237087e-01 2.295189e-01 4.389028e-01 -8.973949e-01 -3.144362e-01 5.833790e-01 1.115580e+00 < Total dipole moment: 48 -1.166210e-01 -7.355036e-02 4.808535e-02 1.460216e-01 -2.964211e-01 -1.869464e-01 1.222208e-01 3.711501e-01 < Total dipole moment: 49 -3.327584e-01 -5.302611e-02 1.361253e-01 3.634144e-01 -8.457877e-01 -1.347789e-01 3.459960e-01 9.237075e-01 > Total dipole moment: 0 2.301544e-02 -2.877886e-02 3.421281e-02 5.028369e-02 5.849944e-02 -7.314858e-02 8.696029e-02 1.278084e-01 > Total dipole moment: 1 6.821989e-03 -7.396821e-02 4.428865e-02 8.648306e-02 1.733977e-02 -1.880085e-01 1.125706e-01 2.198181e-01 > Total dipole moment: 2 1.400416e-01 -7.426457e-02 9.935481e-02 1.870782e-01 3.559503e-01 -1.887617e-01 2.525348e-01 4.755054e-01 > Total dipole moment: 3 -4.583964e-02 -2.299675e-02 2.456244e-02 5.686331e-02 -1.165128e-01 -5.845191e-02 6.243151e-02 1.445322e-01 > Total dipole moment: 4 1.962000e-01 1.072971e-01 2.919977e-02 2.255211e-01 4.986908e-01 2.727221e-01 7.421842e-02 5.732175e-01 > Total dipole moment: 5 5.746606e-02 7.032753e-02 5.127332e-02 1.042941e-01 1.460642e-01 1.787548e-01 1.303238e-01 2.650893e-01 > Total dipole moment: 6 -1.567518e-03 7.907717e-02 2.987916e-02 8.454833e-02 -3.984235e-03 2.009942e-01 7.594527e-02 2.149005e-01 > Total dipole moment: 7 2.358148e-02 -7.481831e-02 4.484417e-02 9.035964e-02 5.993815e-02 -1.901692e-01 1.139825e-01 2.296713e-01 > Total dipole moment: 8 1.053597e-02 -1.024999e-01 2.696190e-02 1.065091e-01 2.677978e-02 -2.605288e-01 6.853033e-02 2.707191e-01 > Total dipole moment: 9 7.174242e-02 -2.087878e-02 7.684047e-02 1.071791e-01 1.823511e-01 -5.306858e-02 1.953090e-01 2.724221e-01 > Total dipole moment: 10 -1.206594e-01 -2.354704e-03 6.060310e-02 1.350443e-01 -3.066856e-01 -5.985062e-03 1.540378e-01 3.432484e-01 > Total dipole moment: 11 1.371066e-03 -6.864738e-02 5.157481e-02 8.587377e-02 3.484903e-03 -1.744843e-01 1.310901e-01 2.182694e-01 > Total dipole moment: 12 1.357801e-03 -6.351505e-02 6.590820e-02 9.154177e-02 3.451187e-03 -1.614392e-01 1.675220e-01 2.326760e-01 > Total dipole moment: 13 5.519484e-02 9.820676e-03 4.909102e-02 7.451741e-02 1.402913e-01 2.496167e-02 1.247770e-01 1.894044e-01 > Total dipole moment: 14 7.401265e-02 6.803432e-02 4.523095e-02 1.102378e-01 1.881214e-01 1.729260e-01 1.149656e-01 2.801967e-01 > Total dipole moment: 15 7.164020e-02 5.800803e-02 4.652076e-02 1.032542e-01 1.820913e-01 1.474417e-01 1.182440e-01 2.624461e-01 > Total dipole moment: 16 -2.123698e-02 -1.332632e-01 -3.524273e-02 1.394709e-01 -5.397902e-02 -3.387214e-01 -8.957811e-02 3.544998e-01 > Total dipole moment: 17 -3.281552e-02 -1.605289e-01 8.009066e-02 1.823757e-01 -8.340874e-02 -4.080239e-01 2.035702e-01 4.635529e-01 > Total dipole moment: 18 1.082443e-01 1.405251e-01 -1.598770e-02 1.781003e-01 2.751295e-01 3.571792e-01 -4.063668e-02 4.526859e-01 > Total dipole moment: 19 1.128591e-01 -2.950122e-03 1.277291e-03 1.129049e-01 2.868594e-01 -7.498464e-03 3.246551e-03 2.869757e-01 > Total dipole moment: 20 -4.030648e-02 -2.813289e-03 1.409624e-02 4.279288e-02 -1.024489e-01 -7.150669e-03 3.582907e-02 1.087687e-01 > Total dipole moment: 21 -4.389019e-02 -5.841785e-02 3.859068e-02 8.263313e-02 -1.115578e-01 -1.484834e-01 9.808773e-02 2.100325e-01 > Total dipole moment: 22 -1.132498e-01 -1.129235e-01 4.860748e-02 1.671524e-01 -2.878525e-01 -2.870229e-01 1.235479e-01 4.248591e-01 > Total dipole moment: 23 9.940751e-02 -7.042970e-02 1.961955e-02 1.233982e-01 2.526687e-01 -1.790145e-01 4.986793e-02 3.136471e-01 > Total dipole moment: 24 -7.209866e-02 -1.239553e-01 1.477909e-03 1.434061e-01 -1.832566e-01 -3.150629e-01 3.756470e-03 3.645020e-01 > Total dipole moment: 25 -4.398310e-02 -1.255014e-01 1.280138e-02 1.336001e-01 -1.117939e-01 -3.189929e-01 3.253787e-02 3.395777e-01 > Total dipole moment: 26 -1.820875e-02 -1.226291e-01 2.089296e-02 1.257218e-01 -4.628204e-02 -3.116920e-01 5.310463e-02 3.195529e-01 > Total dipole moment: 27 3.262281e-02 -1.447207e-01 8.645298e-02 1.717045e-01 8.291892e-02 -3.678433e-01 2.197416e-01 4.364294e-01 > Total dipole moment: 28 3.335728e-02 9.375449e-02 7.446287e-03 9.979008e-02 8.478576e-02 2.383002e-01 1.892658e-02 2.536411e-01 > Total dipole moment: 29 1.100766e-01 1.245622e-01 6.176629e-04 1.662317e-01 2.797868e-01 3.166055e-01 1.569943e-03 4.225189e-01 > Total dipole moment: 30 1.267196e-02 -1.651190e-02 2.504068e-02 3.256159e-02 3.220891e-02 -4.196907e-02 6.364708e-02 8.276332e-02 > Total dipole moment: 31 -9.903492e-02 -4.870451e-02 5.551407e-02 1.235389e-01 -2.517217e-01 -1.237946e-01 1.411027e-01 3.140046e-01 > Total dipole moment: 32 3.411669e-02 -2.240613e-02 3.596106e-02 5.439835e-02 8.671599e-02 -5.695072e-02 9.140391e-02 1.382669e-01 > Total dipole moment: 33 4.238914e-02 -2.085556e-02 1.691855e-02 5.017998e-02 1.077425e-01 -5.300955e-02 4.300268e-02 1.275448e-01 > Total dipole moment: 34 8.479339e-03 -3.171771e-03 1.809377e-02 2.023225e-02 2.155233e-02 -8.061840e-03 4.598978e-02 5.142525e-02 > Total dipole moment: 35 5.985396e-02 7.141843e-03 1.161471e-02 6.138733e-02 1.521336e-01 1.815276e-02 2.952166e-02 1.560311e-01 > Total dipole moment: 36 7.268086e-02 -8.424147e-02 4.761460e-02 1.210218e-01 1.847363e-01 -2.141205e-01 1.210243e-01 3.076069e-01 > Total dipole moment: 37 1.525220e-03 -1.348219e-01 -9.129332e-03 1.351393e-01 3.876723e-03 -3.426833e-01 -2.320445e-02 3.434899e-01 > Total dipole moment: 38 1.805967e-02 -1.621694e-01 1.348811e-01 2.117026e-01 4.590310e-02 -4.121937e-01 3.428336e-01 5.380945e-01 > Total dipole moment: 39 1.548271e-01 1.680145e-01 2.213667e-02 2.295437e-01 3.935313e-01 4.270503e-01 5.626583e-02 5.834421e-01 > Total dipole moment: 40 1.373448e-01 -1.194922e-02 4.714148e-02 1.457007e-01 3.490957e-01 -3.037190e-02 1.198217e-01 3.703343e-01 > Total dipole moment: 41 1.160580e-02 -2.860279e-02 6.969785e-02 7.622732e-02 2.949900e-02 -7.270107e-02 1.771543e-01 1.937506e-01 > Total dipole moment: 42 -5.353746e-03 -2.215743e-03 5.726796e-02 5.756033e-02 -1.360787e-02 -5.631858e-03 1.455607e-01 1.463038e-01 > Total dipole moment: 43 1.083953e-02 -1.144003e-01 6.342634e-02 1.312548e-01 2.755134e-02 -2.907767e-01 1.612137e-01 3.336166e-01 > Total dipole moment: 44 -2.431269e-02 -1.571512e-01 -1.445776e-02 1.596766e-01 -6.179672e-02 -3.994385e-01 -3.674796e-02 4.058575e-01 > Total dipole moment: 45 -4.392653e-03 -1.774986e-01 1.217515e-01 2.152869e-01 -1.116501e-02 -4.511564e-01 3.094615e-01 5.472049e-01 > Total dipole moment: 46 1.280708e-01 1.462565e-01 1.831445e-02 1.952653e-01 3.255235e-01 3.717471e-01 4.655071e-02 4.963149e-01 > Total dipole moment: 47 -2.537596e-02 -8.180515e-02 7.618442e-02 1.146302e-01 -6.449926e-02 -2.079280e-01 1.936415e-01 2.913610e-01 > Total dipole moment: 48 1.393046e-01 -3.730040e-02 4.198228e-02 1.501985e-01 3.540769e-01 -9.480817e-02 1.067083e-01 3.817666e-01 > Total dipole moment: 49 -3.711216e-02 -1.855279e-02 4.908853e-02 6.427443e-02 -9.432973e-02 -4.715649e-02 1.247706e-01 1.633693e-01 < Electronic dipole moment: 0 -8.027512e-02 3.049770e-02 1.922056e-02 8.799793e-02 -2.040390e-01 7.751744e-02 4.885381e-02 2.236685e-01 < Electronic dipole moment: 1 -9.648398e-02 -1.235141e-03 6.420029e-02 1.158981e-01 -2.452379e-01 -3.139416e-03 1.631809e-01 2.945836e-01 < Electronic dipole moment: 2 -1.275463e-01 5.102629e-03 1.384111e-01 1.882863e-01 -3.241905e-01 1.296959e-02 3.518060e-01 4.785761e-01 < Electronic dipole moment: 3 -1.479316e-01 -2.801719e-03 5.588637e-02 1.581610e-01 -3.760048e-01 -7.121261e-03 1.420490e-01 4.020053e-01 < Electronic dipole moment: 4 9.383398e-02 1.438384e-01 -1.096844e-01 2.037767e-01 2.385022e-01 3.656008e-01 -2.787899e-01 5.179489e-01 < Electronic dipole moment: 5 5.574837e-02 1.313836e-01 -9.851416e-02 1.734202e-01 1.416983e-01 3.339438e-01 -2.503981e-01 4.407903e-01 < Electronic dipole moment: 6 -8.416080e-02 7.516105e-02 -2.511466e-02 1.155983e-01 -2.139155e-01 1.910404e-01 -6.383511e-02 2.938217e-01 < Electronic dipole moment: 7 -5.877547e-02 6.924180e-03 3.590049e-02 6.921955e-02 -1.493924e-01 1.759951e-02 9.124996e-02 1.759386e-01 < Electronic dipole moment: 8 -1.597923e-01 -3.078614e-02 7.289363e-02 1.783111e-01 -4.061516e-01 -7.825059e-02 1.852772e-01 4.532216e-01 < Electronic dipole moment: 9 7.116784e-02 6.614313e-02 1.039113e-02 9.771260e-02 1.808906e-01 1.681191e-01 2.641161e-02 2.483607e-01 < Electronic dipole moment: 10 -8.132029e-02 2.597144e-02 4.505217e-02 9.652566e-02 -2.066956e-01 6.601284e-02 1.145112e-01 2.453438e-01 < Electronic dipole moment: 11 -8.694680e-02 1.022965e-02 5.080131e-02 1.012184e-01 -2.209968e-01 2.600118e-02 1.291241e-01 2.572716e-01 < Electronic dipole moment: 12 1.973639e-02 2.239861e-02 6.315789e-03 3.051413e-02 5.016492e-02 5.693160e-02 1.605314e-02 7.755920e-02 < Electronic dipole moment: 13 7.174207e-02 7.899872e-02 -5.886232e-02 1.218708e-01 1.823502e-01 2.007948e-01 -1.496131e-01 3.097648e-01 < Electronic dipole moment: 14 7.809106e-02 1.226243e-01 -8.999820e-02 1.709813e-01 1.984877e-01 3.116800e-01 -2.287527e-01 4.345913e-01 < Electronic dipole moment: 15 1.233279e-01 1.114865e-01 -8.694123e-02 1.876107e-01 3.134683e-01 2.833706e-01 -2.209826e-01 4.768590e-01 < Electronic dipole moment: 16 -2.593154e-01 -5.331656e-02 1.520692e-01 3.053067e-01 -6.591141e-01 -1.355172e-01 3.865215e-01 7.760124e-01 < Electronic dipole moment: 17 -8.100425e-02 -6.095771e-02 6.282660e-03 1.015727e-01 -2.058923e-01 -1.549391e-01 1.596893e-02 2.581720e-01 < Electronic dipole moment: 18 1.884911e-02 1.475962e-01 -1.598076e-01 2.183539e-01 4.790967e-02 3.751523e-01 -4.061905e-01 5.550003e-01 < Electronic dipole moment: 19 4.223797e-02 3.136716e-02 -4.841765e-02 7.149974e-02 1.073582e-01 7.972738e-02 -1.230654e-01 1.817343e-01 < Electronic dipole moment: 20 -6.073649e-02 6.290912e-02 -3.971658e-02 9.604106e-02 -1.543768e-01 1.598991e-01 -1.009495e-01 2.441121e-01 < Electronic dipole moment: 21 7.031912e-03 2.488165e-02 -2.397833e-02 3.526336e-02 1.787334e-02 6.324285e-02 -6.094685e-02 8.963054e-02 < Electronic dipole moment: 22 -3.452093e-01 -4.387527e-02 1.116387e-01 3.654554e-01 -8.774346e-01 -1.115198e-01 2.837574e-01 9.288953e-01 < Electronic dipole moment: 23 -1.572453e-01 -6.248927e-03 1.025646e-01 1.878420e-01 -3.996778e-01 -1.588319e-02 2.606932e-01 4.774469e-01 < Electronic dipole moment: 24 -3.699779e-01 -4.934361e-02 1.586037e-01 4.055534e-01 -9.403902e-01 -1.254190e-01 4.031304e-01 1.030814e+00 < Electronic dipole moment: 25 -2.766630e-01 -3.422898e-02 1.505561e-01 3.168299e-01 -7.032073e-01 -8.700142e-02 3.826755e-01 8.053014e-01 < Electronic dipole moment: 26 -2.698575e-01 -4.564663e-02 6.419815e-02 2.811194e-01 -6.859096e-01 -1.160222e-01 1.631755e-01 7.145343e-01 < Electronic dipole moment: 27 -1.619987e-01 -4.659619e-02 7.166083e-02 1.831668e-01 -4.117598e-01 -1.184357e-01 1.821437e-01 4.655636e-01 < Electronic dipole moment: 28 -1.267060e-01 1.160943e-01 -9.872912e-02 1.981912e-01 -3.220546e-01 2.950824e-01 -2.509444e-01 5.037518e-01 < Electronic dipole moment: 29 -6.506981e-02 1.135886e-01 -7.553356e-02 1.511350e-01 -1.653910e-01 2.887135e-01 -1.919872e-01 3.841468e-01 < Electronic dipole moment: 30 -1.686711e-01 4.817327e-02 1.352914e-02 1.759365e-01 -4.287194e-01 1.224443e-01 3.438765e-02 4.471861e-01 < Electronic dipole moment: 31 -1.388076e-01 2.798232e-02 5.739856e-02 1.527913e-01 -3.528139e-01 7.112397e-02 1.458926e-01 3.883567e-01 < Electronic dipole moment: 32 -1.181697e-01 3.284049e-02 1.506059e-02 1.235694e-01 -3.003576e-01 8.347222e-02 3.828020e-02 3.140823e-01 < Electronic dipole moment: 33 -7.536761e-02 4.288980e-02 -3.478216e-02 9.343238e-02 -1.915654e-01 1.090150e-01 -8.840746e-02 2.374815e-01 < Electronic dipole moment: 34 -7.040616e-02 7.470087e-02 -2.362906e-02 1.053356e-01 -1.789546e-01 1.898707e-01 -6.005910e-02 2.677363e-01 < Electronic dipole moment: 35 -1.164441e-01 5.965303e-02 -2.497410e-02 1.331969e-01 -2.959714e-01 1.516229e-01 -6.347784e-02 3.385528e-01 < Electronic dipole moment: 36 -2.539349e-01 -9.052095e-02 2.839155e-01 3.915163e-01 -6.454383e-01 -2.300813e-01 7.216414e-01 9.951354e-01 < Electronic dipole moment: 37 -1.322170e-01 -3.052534e-02 1.916073e-01 2.347903e-01 -3.360622e-01 -7.758768e-02 4.870172e-01 5.967775e-01 < Electronic dipole moment: 38 2.794140e-02 -6.627422e-02 6.951717e-02 1.000282e-01 7.101997e-02 -1.684523e-01 1.766951e-01 2.542463e-01 < Electronic dipole moment: 39 7.410674e-02 1.490617e-01 -7.105310e-02 1.809966e-01 1.883606e-01 3.788772e-01 -1.805990e-01 4.600475e-01 < Electronic dipole moment: 40 8.109058e-02 2.013965e-02 8.295397e-02 1.177397e-01 2.061117e-01 5.118990e-02 2.108480e-01 2.992646e-01 < Electronic dipole moment: 41 -1.019493e-02 5.736119e-02 6.567962e-02 8.779553e-02 -2.591294e-02 1.457976e-01 1.669410e-01 2.231540e-01 < Electronic dipole moment: 42 1.497096e-01 3.231679e-02 2.461023e-02 1.551226e-01 3.805240e-01 8.214110e-02 6.255298e-02 3.942823e-01 < Electronic dipole moment: 43 -3.188025e-01 -6.542948e-02 1.537094e-01 3.599203e-01 -8.103153e-01 -1.663052e-01 3.906904e-01 9.148263e-01 < Electronic dipole moment: 44 -4.765719e-01 -9.660892e-02 2.562923e-01 5.496725e-01 -1.211325e+00 -2.455554e-01 6.514303e-01 1.397128e+00 < Electronic dipole moment: 45 -2.574148e-01 -9.583028e-02 8.122258e-02 2.864314e-01 -6.542834e-01 -2.435763e-01 2.064472e-01 7.280362e-01 < Electronic dipole moment: 46 -1.746324e-01 1.171732e-01 -7.881017e-02 2.245820e-01 -4.438713e-01 2.978246e-01 -2.003155e-01 5.708306e-01 < Electronic dipole moment: 47 -2.809826e-01 -4.176961e-02 1.513435e-01 3.218708e-01 -7.141867e-01 -1.061678e-01 3.846768e-01 8.181140e-01 < Electronic dipole moment: 48 -4.454142e-02 8.388723e-03 -3.009007e-02 5.440332e-02 -1.132130e-01 2.132201e-02 -7.648134e-02 1.382795e-01 < Electronic dipole moment: 49 -2.606788e-01 2.891297e-02 5.794985e-02 2.686030e-01 -6.625796e-01 7.348947e-02 1.472938e-01 6.827210e-01 > Electronic dipole moment: 0 6.241680e-02 5.986568e-02 9.602473e-02 1.292304e-01 1.586477e-01 1.521634e-01 2.440706e-01 3.284711e-01 > Electronic dipole moment: 1 4.622334e-02 1.467633e-02 1.061006e-01 1.166590e-01 1.174880e-01 3.730351e-02 2.696808e-01 2.965177e-01 > Electronic dipole moment: 2 1.794429e-01 1.437997e-02 1.611667e-01 2.416222e-01 4.560986e-01 3.655024e-02 4.096451e-01 6.141424e-01 > Electronic dipole moment: 3 -6.438286e-03 6.564779e-02 8.637437e-02 1.086813e-01 -1.636449e-02 1.668601e-01 2.195418e-01 2.762402e-01 > Electronic dipole moment: 4 2.356014e-01 1.959417e-01 9.101170e-02 3.196627e-01 5.988391e-01 4.980341e-01 2.313287e-01 8.125018e-01 > Electronic dipole moment: 5 9.686742e-02 1.589721e-01 1.130853e-01 2.178157e-01 2.462125e-01 4.040668e-01 2.874341e-01 5.536324e-01 > Electronic dipole moment: 6 3.783384e-02 1.677217e-01 9.169109e-02 1.948569e-01 9.616404e-02 4.263061e-01 2.330556e-01 4.952770e-01 > Electronic dipole moment: 7 6.298283e-02 1.382623e-02 1.066561e-01 1.246336e-01 1.600864e-01 3.514277e-02 2.710928e-01 3.167870e-01 > Electronic dipole moment: 8 4.993733e-02 -1.385537e-02 8.877383e-02 1.027935e-01 1.269280e-01 -3.521684e-02 2.256406e-01 2.612750e-01 > Electronic dipole moment: 9 1.111438e-01 6.776575e-02 1.386524e-01 1.901831e-01 2.824994e-01 1.722434e-01 3.524193e-01 4.833974e-01 > Electronic dipole moment: 10 -8.125800e-02 8.628983e-02 1.224150e-01 1.703944e-01 -2.065373e-01 2.193269e-01 3.111480e-01 4.330993e-01 > Electronic dipole moment: 11 4.077242e-02 1.999715e-02 1.133867e-01 1.221427e-01 1.036332e-01 5.082770e-02 2.882004e-01 3.104557e-01 > Electronic dipole moment: 12 4.075915e-02 2.512949e-02 1.277201e-01 1.364010e-01 1.035995e-01 6.387280e-02 3.246322e-01 3.466968e-01 > Electronic dipole moment: 13 9.459620e-02 9.846521e-02 1.109030e-01 1.759071e-01 2.404396e-01 2.502736e-01 2.818872e-01 4.471113e-01 > Electronic dipole moment: 14 1.134140e-01 1.566789e-01 1.070429e-01 2.210637e-01 2.882697e-01 3.982380e-01 2.720759e-01 5.618881e-01 > Electronic dipole moment: 15 1.110416e-01 1.466526e-01 1.083327e-01 2.134787e-01 2.822395e-01 3.727537e-01 2.753543e-01 5.426090e-01 > Electronic dipole moment: 16 1.816438e-02 -4.461868e-02 2.656919e-02 5.501539e-02 4.616925e-02 -1.134094e-01 6.753217e-02 1.398352e-01 > Electronic dipole moment: 17 6.585838e-03 -7.188438e-02 1.419026e-01 1.592077e-01 1.673953e-02 -1.827119e-01 3.606805e-01 4.046656e-01 > Electronic dipole moment: 18 1.476456e-01 2.291696e-01 4.582423e-02 2.764377e-01 3.752778e-01 5.824912e-01 1.164736e-01 7.026347e-01 > Electronic dipole moment: 19 1.522605e-01 8.569441e-02 6.308922e-02 1.857607e-01 3.870077e-01 2.178135e-01 1.603568e-01 4.721567e-01 > Electronic dipole moment: 20 -9.051225e-04 8.583124e-02 7.590816e-02 1.145856e-01 -2.300592e-03 2.181613e-01 1.929393e-01 2.912477e-01 > Electronic dipole moment: 21 -4.488840e-03 3.022668e-02 1.004026e-01 1.049499e-01 -1.140950e-02 7.682858e-02 2.551980e-01 2.667561e-01 > Electronic dipole moment: 22 -7.384849e-02 -2.427895e-02 1.104194e-01 1.350389e-01 -1.877042e-01 -6.171095e-02 2.806582e-01 3.432348e-01 > Electronic dipole moment: 23 1.388089e-01 1.821483e-02 8.143148e-02 1.619591e-01 3.528170e-01 4.629750e-02 2.069782e-01 4.116592e-01 > Electronic dipole moment: 24 -3.269731e-02 -3.531074e-02 6.328984e-02 7.950827e-02 -8.310829e-02 -8.975097e-02 1.608667e-01 2.020899e-01 > Electronic dipole moment: 25 -4.581748e-03 -3.685689e-02 7.461331e-02 8.334607e-02 -1.164564e-02 -9.368088e-02 1.896481e-01 2.118446e-01 > Electronic dipole moment: 26 2.119260e-02 -3.398452e-02 8.270489e-02 9.189218e-02 5.386623e-02 -8.638005e-02 2.102149e-01 2.335667e-01 > Electronic dipole moment: 27 7.202416e-02 -5.607613e-02 1.482649e-01 1.741106e-01 1.830672e-01 -1.425313e-01 3.768519e-01 4.425450e-01 > Electronic dipole moment: 28 7.275863e-02 1.823990e-01 6.925821e-02 2.082305e-01 1.849340e-01 4.636122e-01 1.760369e-01 5.292691e-01 > Electronic dipole moment: 29 1.494779e-01 2.132067e-01 6.242959e-02 2.677652e-01 3.799351e-01 5.419175e-01 1.586802e-01 6.805914e-01 > Electronic dipole moment: 30 5.207331e-02 7.213263e-02 8.685261e-02 1.243307e-01 1.323572e-01 1.833429e-01 2.207574e-01 3.160172e-01 > Electronic dipole moment: 31 -5.963357e-02 3.994002e-02 1.173260e-01 1.375382e-01 -1.515734e-01 1.015174e-01 2.982130e-01 3.495873e-01 > Electronic dipole moment: 32 7.351804e-02 6.623840e-02 9.777299e-02 1.391114e-01 1.868643e-01 1.683613e-01 2.485142e-01 3.535860e-01 > Electronic dipole moment: 33 8.179049e-02 6.778898e-02 7.873048e-02 1.322253e-01 2.078907e-01 1.723024e-01 2.001130e-01 3.360831e-01 > Electronic dipole moment: 34 4.788069e-02 8.547276e-02 7.990570e-02 1.264242e-01 1.217006e-01 2.172501e-01 2.031001e-01 3.213383e-01 > Electronic dipole moment: 35 9.925531e-02 9.578638e-02 7.342664e-02 1.562630e-01 2.522819e-01 2.434647e-01 1.866319e-01 3.971810e-01 > Electronic dipole moment: 36 1.120822e-01 4.403059e-03 1.094265e-01 1.567035e-01 2.848846e-01 1.119146e-02 2.781345e-01 3.983005e-01 > Electronic dipole moment: 37 4.092657e-02 -4.617742e-02 5.268260e-02 8.113442e-02 1.040250e-01 -1.173713e-01 1.339058e-01 2.062232e-01 > Electronic dipole moment: 38 5.746102e-02 -7.352492e-02 1.966930e-01 2.177058e-01 1.460514e-01 -1.868817e-01 4.999439e-01 5.533531e-01 > Electronic dipole moment: 39 1.942285e-01 2.566590e-01 8.394860e-02 3.326348e-01 4.936796e-01 6.523623e-01 2.133761e-01 8.454735e-01 > Electronic dipole moment: 40 1.767462e-01 7.669531e-02 1.089534e-01 2.213419e-01 4.492440e-01 1.949401e-01 2.769320e-01 5.625950e-01 > Electronic dipole moment: 41 5.100715e-02 6.004174e-02 1.315098e-01 1.533022e-01 1.296473e-01 1.526109e-01 3.342646e-01 3.896554e-01 > Electronic dipole moment: 42 3.404761e-02 8.642879e-02 1.190799e-01 1.510271e-01 8.654040e-02 2.196801e-01 3.026709e-01 3.838728e-01 > Electronic dipole moment: 43 5.024088e-02 -2.575581e-02 1.252383e-01 1.373759e-01 1.276996e-01 -6.546476e-02 3.183240e-01 3.491747e-01 > Electronic dipole moment: 44 1.508866e-02 -6.850662e-02 4.735417e-02 8.463594e-02 3.835156e-02 -1.741265e-01 1.203623e-01 2.151232e-01 > Electronic dipole moment: 45 3.500870e-02 -8.885403e-02 1.835634e-01 2.069207e-01 8.898326e-02 -2.258445e-01 4.665717e-01 5.259400e-01 > Electronic dipole moment: 46 1.674721e-01 2.349011e-01 8.012638e-02 2.994089e-01 4.256718e-01 5.970591e-01 2.036610e-01 7.610216e-01 > Electronic dipole moment: 47 1.402540e-02 6.839382e-03 1.379963e-01 1.388758e-01 3.564901e-02 1.738398e-02 3.507518e-01 3.529871e-01 > Electronic dipole moment: 48 1.787059e-01 5.134414e-02 1.037942e-01 2.129443e-01 4.542252e-01 1.305038e-01 2.638186e-01 5.412504e-01 > Electronic dipole moment: 49 2.289191e-03 7.009175e-02 1.109005e-01 1.312136e-01 5.818544e-03 1.781555e-01 2.818809e-01 3.335117e-01 < Transition dipole moment: 0 -> 1 1.364698e-01 1.746509e-01 -4.398992e-02 2.259692e-01 3.468716e-01 4.439185e-01 -1.118112e-01 5.743564e-01 < Transition dipole moment: 0 -> 2 -1.698944e-02 1.313254e-01 -1.330014e+00 1.336590e+00 -4.318286e-02 3.337959e-01 -3.380560e+00 3.397274e+00 < Transition dipole moment: 0 -> 3 2.010590e-01 1.325895e+00 1.562664e-01 1.350127e+00 5.110410e-01 3.370091e+00 3.971897e-01 3.431681e+00 < Transition dipole moment: 0 -> 4 -2.485364e-03 1.025831e-02 -2.355017e-01 2.357381e-01 -6.317167e-03 2.607402e-02 -5.985858e-01 5.991867e-01 < Transition dipole moment: 0 -> 5 1.046712e-01 -1.080273e-01 3.101857e-01 3.447335e-01 2.660477e-01 -2.745781e-01 7.884137e-01 8.762252e-01 < Transition dipole moment: 0 -> 6 3.523536e-02 -2.201235e-04 5.020293e-02 6.133444e-02 8.955937e-02 -5.594984e-04 1.276032e-01 1.558966e-01 < Transition dipole moment: 0 -> 7 3.973330e-03 -6.170993e-02 1.100428e-01 1.262273e-01 1.009920e-02 -1.568510e-01 2.797010e-01 3.208378e-01 < Transition dipole moment: 0 -> 8 1.531264e+00 -2.849782e-01 -1.519460e-01 1.564951e+00 3.892087e+00 -7.243424e-01 -3.862083e-01 3.977709e+00 < Transition dipole moment: 0 -> 9 8.119554e-02 -3.790782e-02 6.916499e-01 6.974305e-01 2.063785e-01 -9.635208e-02 1.757999e+00 1.772692e+00 < Transition dipole moment: 0 -> 10 -1.202139e-01 -4.101033e-01 -6.488585e-02 4.322572e-01 -3.055533e-01 -1.042379e+00 -1.649234e-01 1.098688e+00 < Transition dipole moment: 0 -> 11 1.945035e-01 4.676253e-01 2.137373e-02 5.069140e-01 4.943788e-01 1.188585e+00 5.432663e-02 1.288447e+00 < Transition dipole moment: 0 -> 12 -4.369551e-02 -6.816505e-02 -2.089744e-01 2.241117e-01 -1.110629e-01 -1.732583e-01 -5.311599e-01 5.696352e-01 < Transition dipole moment: 0 -> 13 5.302183e-03 -5.382987e-02 7.016059e-02 8.859050e-02 1.347681e-02 -1.368219e-01 1.783305e-01 2.251746e-01 < Transition dipole moment: 0 -> 14 -6.522934e-03 -4.894998e-03 -7.048870e-03 1.077944e-02 -1.657965e-02 -1.244185e-02 -1.791644e-02 2.739860e-02 < Transition dipole moment: 0 -> 15 2.542302e-03 4.857723e-04 -3.904900e-03 4.684818e-03 6.461887e-03 1.234710e-03 -9.925268e-03 1.190762e-02 < Transition dipole moment: 0 -> 16 -2.772324e-02 8.787559e-02 -6.050335e-01 6.120100e-01 -7.046547e-02 2.233575e-01 -1.537842e+00 1.555575e+00 < Transition dipole moment: 0 -> 17 4.621473e-02 -6.474931e-01 -6.995101e-02 6.528984e-01 1.174661e-01 -1.645764e+00 -1.777978e-01 1.659502e+00 < Transition dipole moment: 0 -> 18 3.687275e-02 1.116367e-01 -7.515386e-02 1.395366e-01 9.372119e-02 2.837523e-01 -1.910221e-01 3.546667e-01 < Transition dipole moment: 0 -> 19 -1.488250e-01 -1.255562e-01 1.247294e-01 2.312372e-01 -3.782754e-01 -3.191320e-01 3.170305e-01 5.877464e-01 < Transition dipole moment: 0 -> 20 1.781128e-02 4.611498e-02 -1.693679e-02 5.225599e-02 4.527177e-02 1.172126e-01 -4.304904e-02 1.328215e-01 < Transition dipole moment: 0 -> 21 3.788098e-01 7.685844e-02 6.629958e-02 3.921731e-01 9.628388e-01 1.953547e-01 1.685167e-01 9.968048e-01 < Transition dipole moment: 0 -> 22 -1.915397e-02 2.415978e-02 -2.744710e-02 4.127848e-02 -4.868454e-02 6.140806e-02 -6.976358e-02 1.049194e-01 < Transition dipole moment: 0 -> 23 -3.029631e-02 -2.507833e-03 1.395145e-02 3.344844e-02 -7.700555e-02 -6.374276e-03 3.546105e-02 8.501748e-02 < Transition dipole moment: 0 -> 24 -8.236095e-03 5.232124e-02 -2.409036e-01 2.466574e-01 -2.093407e-02 1.329873e-01 -6.123159e-01 6.269407e-01 < Transition dipole moment: 0 -> 25 3.302763e-03 -9.108695e-02 6.337275e-02 1.110128e-01 8.394789e-03 -2.315200e-01 1.610775e-01 2.821665e-01 < Transition dipole moment: 0 -> 26 1.238053e-02 -1.765773e-01 -1.025293e-01 2.045607e-01 3.146816e-02 -4.488148e-01 -2.606035e-01 5.199415e-01 < Transition dipole moment: 0 -> 27 1.244304e-02 4.744415e-02 1.384245e-01 1.468575e-01 3.162707e-02 1.205910e-01 3.518400e-01 3.732745e-01 < Transition dipole moment: 0 -> 28 -2.316257e-02 -4.102820e-02 7.120758e-01 7.136328e-01 -5.887340e-02 -1.042833e-01 1.809916e+00 1.813874e+00 < Transition dipole moment: 0 -> 29 -8.398337e-02 5.719070e-01 5.060743e-02 5.802516e-01 -2.134645e-01 1.453643e+00 1.286313e-01 1.474853e+00 < Transition dipole moment: 0 -> 30 1.053311e-01 2.676526e-01 2.051009e-01 3.532689e-01 2.677251e-01 6.803051e-01 5.213145e-01 8.979201e-01 < Transition dipole moment: 0 -> 31 -5.839700e-02 -1.303131e-02 1.025999e-01 1.187719e-01 -1.484304e-01 -3.312229e-02 2.607830e-01 3.018881e-01 < Transition dipole moment: 0 -> 32 -6.527838e-02 -1.141576e-01 -4.191125e-03 1.315705e-01 -1.659211e-01 -2.901597e-01 -1.065278e-02 3.344188e-01 < Transition dipole moment: 0 -> 33 -2.076238e-02 -2.278492e-01 1.003178e-01 2.498199e-01 -5.277271e-02 -5.791350e-01 2.549826e-01 6.349790e-01 < Transition dipole moment: 0 -> 34 2.807412e-02 3.410804e-01 -3.377240e-02 3.438962e-01 7.135730e-02 8.669402e-01 -8.584089e-02 8.740972e-01 < Transition dipole moment: 0 -> 35 3.808621e-03 -1.985920e-02 -2.447523e-01 2.455862e-01 9.680551e-03 -5.047705e-02 -6.220985e-01 6.242180e-01 < Transition dipole moment: 0 -> 36 -1.945532e-01 -3.241820e-03 6.606121e-03 1.946923e-01 -4.945050e-01 -8.239885e-03 1.679109e-02 4.948586e-01 < Transition dipole moment: 0 -> 37 -1.093204e-01 -3.383395e-03 1.615427e-02 1.105593e-01 -2.778649e-01 -8.599734e-03 4.106007e-02 2.810138e-01 < Transition dipole moment: 0 -> 38 9.369438e-02 9.886257e-03 -2.856662e-04 9.421495e-02 2.381474e-01 2.512836e-02 -7.260913e-04 2.394706e-01 < Transition dipole moment: 0 -> 39 1.042980e+00 -3.753337e-02 -5.848067e-03 1.043672e+00 2.650992e+00 -9.540034e-02 -1.486431e-02 2.652750e+00 < Transition dipole moment: 0 -> 40 -4.134261e-03 5.797808e-03 1.067901e-02 1.283542e-02 -1.050825e-02 1.473656e-02 2.714334e-02 3.262438e-02 < Transition dipole moment: 0 -> 41 1.142874e-01 -6.372588e-03 6.848099e-04 1.144670e-01 2.904897e-01 -1.619751e-02 1.740613e-03 2.909462e-01 < Transition dipole moment: 0 -> 42 -1.079389e-01 1.128958e-02 3.020465e-03 1.085698e-01 -2.743535e-01 2.869525e-02 7.677257e-03 2.759568e-01 < Transition dipole moment: 0 -> 43 1.040200e+00 -1.188456e-02 2.902390e-03 1.040272e+00 2.643925e+00 -3.020755e-02 7.377140e-03 2.644108e+00 < Transition dipole moment: 0 -> 44 -4.213760e-02 1.107239e-02 -2.404187e-01 2.443344e-01 -1.071031e-01 2.814321e-02 -6.110834e-01 6.210363e-01 < Transition dipole moment: 0 -> 45 -1.891106e-01 -2.160200e-01 -2.991074e-02 2.886557e-01 -4.806714e-01 -5.490681e-01 -7.602554e-02 7.336897e-01 < Transition dipole moment: 0 -> 46 8.396261e-02 9.616282e-04 -5.318289e-02 9.939349e-02 2.134117e-01 2.444216e-03 -1.351775e-01 2.526331e-01 < Transition dipole moment: 0 -> 47 -7.182366e-01 4.978874e-02 -1.365700e-03 7.199615e-01 -1.825576e+00 1.265504e-01 -3.471263e-03 1.829960e+00 < Transition dipole moment: 0 -> 48 -2.866550e-01 1.118053e-02 2.017405e-02 2.875815e-01 -7.286046e-01 2.841808e-02 5.127733e-02 7.309593e-01 < Transition dipole moment: 0 -> 49 -5.795545e-02 2.694201e-02 -1.664950e-03 6.393339e-02 -1.473081e-01 6.847978e-02 -4.231882e-03 1.625025e-01 > Transition dipole moment: 0 -> 1 -9.710404e-02 -4.476894e-02 -1.309654e-01 1.690721e-01 -2.468139e-01 -1.137913e-01 -3.328809e-01 4.297386e-01 > Transition dipole moment: 0 -> 2 1.045684e-01 1.931147e-01 1.284567e+00 1.303204e+00 2.657864e-01 4.908487e-01 3.265044e+00 3.312414e+00 > Transition dipole moment: 0 -> 3 7.175447e-02 1.330843e+00 -1.605428e-01 1.342410e+00 1.823817e-01 3.382666e+00 -4.080592e-01 3.412068e+00 > Transition dipole moment: 0 -> 4 3.438347e-02 1.356753e-01 2.464945e-01 2.834600e-01 8.739408e-02 3.448522e-01 6.265267e-01 7.204835e-01 > Transition dipole moment: 0 -> 5 -5.742890e-02 -1.843477e-01 -6.884120e-02 2.049909e-01 -1.459697e-01 -4.685653e-01 -1.749769e-01 5.210351e-01 > Transition dipole moment: 0 -> 6 -1.486162e-02 -9.400220e-02 1.078192e-01 1.438133e-01 -3.777447e-02 -2.389298e-01 2.740491e-01 3.655370e-01 > Transition dipole moment: 0 -> 7 1.940774e-01 7.091919e-03 -1.436878e-01 2.415833e-01 4.932956e-01 1.802586e-02 -3.652179e-01 6.140437e-01 > Transition dipole moment: 0 -> 8 1.541187e+00 -1.953022e-01 -1.239908e-01 1.558452e+00 3.917307e+00 -4.964087e-01 -3.151531e-01 3.961191e+00 > Transition dipole moment: 0 -> 9 -1.370854e-01 -6.446860e-02 -6.759906e-01 6.927567e-01 -3.484364e-01 -1.638629e-01 -1.718197e+00 1.760812e+00 > Transition dipole moment: 0 -> 10 -1.009730e-01 -6.632416e-01 2.957003e-02 6.715351e-01 -2.566477e-01 -1.685792e+00 7.515954e-02 1.706872e+00 > Transition dipole moment: 0 -> 11 -3.948252e-02 4.576913e-02 -1.614637e-01 1.724071e-01 -1.003546e-01 1.163335e-01 -4.103999e-01 4.382152e-01 > Transition dipole moment: 0 -> 12 3.296506e-02 2.380428e-02 1.552324e-01 1.604695e-01 8.378883e-02 6.050445e-02 3.945616e-01 4.078727e-01 > Transition dipole moment: 0 -> 13 -1.225386e-02 8.219241e-03 -6.260135e-02 6.431674e-02 -3.114622e-02 2.089123e-02 -1.591168e-01 1.634769e-01 > Transition dipole moment: 0 -> 14 -4.841214e-03 2.802597e-02 -8.218432e-03 2.960464e-02 -1.230514e-02 7.123492e-02 -2.088918e-02 7.524751e-02 > Transition dipole moment: 0 -> 15 -9.502230e-03 -1.116729e-02 1.792688e-02 2.315975e-02 -2.415227e-02 -2.838443e-02 4.556560e-02 5.886622e-02 > Transition dipole moment: 0 -> 16 3.114592e-02 -1.754992e-01 -5.731361e-01 6.002125e-01 7.916506e-02 -4.460745e-01 -1.456767e+00 1.525588e+00 > Transition dipole moment: 0 -> 17 -5.836510e-02 -6.205644e-01 1.621936e-01 6.440601e-01 -1.483493e-01 -1.577318e+00 4.122552e-01 1.637038e+00 > Transition dipole moment: 0 -> 18 -2.760958e-02 1.298743e-01 1.449290e-02 1.335652e-01 -7.017657e-02 3.301076e-01 3.683730e-02 3.394890e-01 > Transition dipole moment: 0 -> 19 2.033995e-02 4.905670e-02 -9.486106e-02 1.087147e-01 5.169900e-02 1.246897e-01 -2.411128e-01 2.763254e-01 > Transition dipole moment: 0 -> 20 1.661344e-02 -9.126156e-02 1.707950e-02 9.432066e-02 4.222715e-02 -2.319638e-01 4.341178e-02 2.397393e-01 > Transition dipole moment: 0 -> 21 3.841173e-01 1.616347e-02 6.968376e-02 3.907214e-01 9.763290e-01 4.108345e-02 1.771185e-01 9.931149e-01 > Transition dipole moment: 0 -> 22 -1.906663e-02 2.811852e-03 -3.915831e-04 1.927684e-02 -4.846256e-02 7.147017e-03 -9.953052e-04 4.899684e-02 > Transition dipole moment: 0 -> 23 -2.215753e-02 1.149791e-02 9.003342e-03 2.653711e-02 -5.631883e-02 2.922477e-02 2.288422e-02 6.745061e-02 > Transition dipole moment: 0 -> 24 -7.307905e-03 9.029662e-03 -5.203875e-02 5.331952e-02 -1.857485e-02 2.295112e-02 -1.322693e-01 1.355247e-01 > Transition dipole moment: 0 -> 25 -6.249865e-03 5.369831e-02 -7.160388e-02 8.972004e-02 -1.588558e-02 1.364875e-01 -1.819989e-01 2.280456e-01 > Transition dipole moment: 0 -> 26 -5.927938e-03 -1.453766e-03 1.368670e-02 1.498598e-02 -1.506732e-02 -3.695105e-03 3.478812e-02 3.809057e-02 > Transition dipole moment: 0 -> 27 9.234164e-03 1.916649e-01 5.958944e-02 2.009268e-01 2.347091e-02 4.871636e-01 1.514613e-01 5.107051e-01 > Transition dipole moment: 0 -> 28 -5.633448e-02 2.189499e-01 6.682708e-01 7.054774e-01 -1.431880e-01 5.565152e-01 1.698575e+00 1.793145e+00 > Transition dipole moment: 0 -> 29 -1.613027e-02 6.521309e-01 -1.590733e-01 6.714456e-01 -4.099906e-02 1.657552e+00 -4.043241e-01 1.706645e+00 > Transition dipole moment: 0 -> 30 1.531557e-01 7.234997e-02 1.604618e-01 2.333221e-01 3.892831e-01 1.838953e-01 4.078533e-01 5.930456e-01 > Transition dipole moment: 0 -> 31 2.127437e-02 1.368743e-01 1.821285e-01 2.288187e-01 5.407405e-02 3.478999e-01 4.629247e-01 5.815991e-01 > Transition dipole moment: 0 -> 32 3.657058e-02 2.770671e-02 9.688083e-02 1.071959e-01 9.295317e-02 7.042344e-02 2.462466e-01 2.724649e-01 > Transition dipole moment: 0 -> 33 -2.402089e-03 1.692781e-01 -5.400676e-02 1.777008e-01 -6.105502e-03 4.302622e-01 -1.372715e-01 4.516706e-01 > Transition dipole moment: 0 -> 34 -6.153853e-03 -2.292285e-01 2.666843e-01 3.517160e-01 -1.564154e-02 -5.826409e-01 6.778441e-01 8.939730e-01 > Transition dipole moment: 0 -> 35 -1.387826e-02 -1.487062e-01 -1.651436e-01 2.226624e-01 -3.527502e-02 -3.779736e-01 -4.197533e-01 5.659516e-01 > Transition dipole moment: 0 -> 36 -1.876233e-02 -7.039418e-03 -7.618721e-03 2.143883e-02 -4.768910e-02 -1.789242e-02 -1.936486e-02 5.449208e-02 > Transition dipole moment: 0 -> 37 4.434840e-02 -3.570193e-03 -4.935539e-04 4.449461e-02 1.127224e-01 -9.074527e-03 -1.254489e-03 1.130941e-01 > Transition dipole moment: 0 -> 38 1.082411e-01 5.450318e-03 -5.692882e-03 1.085277e-01 2.751216e-01 1.385333e-02 -1.446986e-02 2.758499e-01 > Transition dipole moment: 0 -> 39 1.087873e+00 -1.582077e-02 -1.662063e-02 1.088115e+00 2.765099e+00 -4.021241e-02 -4.224544e-02 2.765714e+00 > Transition dipole moment: 0 -> 40 1.301573e-01 -7.687783e-04 9.049434e-03 1.304738e-01 3.308270e-01 -1.954040e-03 2.300137e-02 3.316314e-01 > Transition dipole moment: 0 -> 41 5.939140e-03 9.857632e-03 4.921400e-03 1.251665e-02 1.509579e-02 2.505561e-02 1.250895e-02 3.181415e-02 > Transition dipole moment: 0 -> 42 -5.045439e-04 -4.412737e-03 -2.145548e-03 4.932564e-03 -1.282423e-03 -1.121606e-02 -5.453440e-03 1.253733e-02 > Transition dipole moment: 0 -> 43 1.044544e+00 -1.867487e-02 8.024021e-03 1.044742e+00 2.654967e+00 -4.746679e-02 2.039503e-02 2.655470e+00 > Transition dipole moment: 0 -> 44 -1.186951e-01 -8.700268e-02 -2.149151e-01 2.604736e-01 -3.016929e-01 -2.211388e-01 -5.462598e-01 6.620580e-01 > Transition dipole moment: 0 -> 45 -1.908932e-02 -2.091070e-01 5.987569e-02 2.183466e-01 -4.852022e-02 -5.314970e-01 1.521888e-01 5.549818e-01 > Transition dipole moment: 0 -> 46 7.353441e-02 1.364696e-02 -7.457247e-03 7.516089e-02 1.869059e-01 3.468712e-02 -1.895443e-02 1.910400e-01 > Transition dipole moment: 0 -> 47 -7.974416e-01 1.354162e-02 2.286686e-02 7.978843e-01 -2.026895e+00 3.441937e-02 5.812178e-02 2.028020e+00 > Transition dipole moment: 0 -> 48 6.180790e-02 -1.049733e-02 -3.211745e-02 7.044105e-02 1.571000e-01 -2.668157e-02 -8.163444e-02 1.790433e-01 > Transition dipole moment: 0 -> 49 3.363317e-02 -2.127558e-02 5.793456e-03 4.021697e-02 8.548700e-02 -5.407714e-02 1.472550e-02 1.022214e-01 < Core repulsion: 2.189056e+01 5.956771e+02 > Core repulsion: 2.191139e+01 5.962441e+02 < (inc. core rep.): -1.185551e+01 -3.226074e+02 > (inc. core rep.): -1.185596e+01 -3.226197e+02 < Atom coordinates: 0 C 1.220527e-03 4.081728e-02 -2.928698e-03 6.458752e-04 2.159958e-02 -1.549800e-03 < Atom coordinates: 1 C 2.824093e+00 -2.532313e-02 8.507548e-04 1.494446e+00 -1.340042e-02 4.502001e-04 < Atom coordinates: 2 H -6.601836e-01 1.970417e+00 -1.038971e-03 -3.493541e-01 1.042700e+00 -5.497999e-04 < Atom coordinates: 3 H -6.943877e-01 -9.805797e-01 -1.741477e+00 -3.674541e-01 -5.189004e-01 -9.215498e-01 < Atom coordinates: 4 H -6.979782e-01 -9.811466e-01 1.700848e+00 -3.693541e-01 -5.192004e-01 9.000502e-01 < Atom coordinates: 5 H 3.497284e+00 8.987406e-01 -1.669540e+00 1.850683e+00 4.755930e-01 -8.834823e-01 < Atom coordinates: 6 H 3.426518e+00 9.899775e-01 1.768651e+00 1.813235e+00 5.238735e-01 9.359300e-01 < Atom coordinates: 7 H 3.516111e+00 -1.962481e+00 -2.928698e-03 1.860646e+00 -1.038500e+00 -1.549800e-03 > Atom coordinates: 0 C 7.395110e-04 4.267489e-02 3.009163e-03 3.913323e-04 2.258258e-02 1.592380e-03 > Atom coordinates: 1 C 2.823612e+00 -2.346552e-02 6.788615e-03 1.494191e+00 -1.241742e-02 3.592380e-03 > Atom coordinates: 2 H -6.606646e-01 1.972274e+00 4.898889e-03 -3.496087e-01 1.043683e+00 2.592380e-03 > Atom coordinates: 3 H -6.948687e-01 -9.787221e-01 -1.735539e+00 -3.677087e-01 -5.179174e-01 -9.184076e-01 > Atom coordinates: 4 H -7.170775e-01 -9.907782e-01 1.624326e+00 -3.794611e-01 -5.242972e-01 8.595562e-01 > Atom coordinates: 5 H 3.496803e+00 9.005982e-01 -1.663602e+00 1.850429e+00 4.765760e-01 -8.803401e-01 > Atom coordinates: 6 H 3.458938e+00 9.950969e-01 1.722660e+00 1.830391e+00 5.265826e-01 9.115924e-01 > Atom coordinates: 7 H 3.515701e+00 -2.007829e+00 -3.979174e-02 1.860429e+00 -1.062497e+00 -2.105688e-02 < Energy of MO: 0 occ -1.268201e+00 -3.450978e+01 < Energy of MO: 1 occ -8.277445e-01 -2.252425e+01 < Energy of MO: 2 occ -5.659393e-01 -1.540012e+01 < Energy of MO: 3 occ -5.647861e-01 -1.536873e+01 < Energy of MO: 4 occ -4.990053e-01 -1.357873e+01 < Energy of MO: 5 occ -4.415262e-01 -1.201464e+01 < Energy of MO: 6 occ -4.376770e-01 -1.190989e+01 < Energy of MO: 7 unocc 1.453705e-01 3.955765e+00 < Energy of MO: 8 unocc 1.475806e-01 4.015903e+00 < Energy of MO: 9 unocc 1.506015e-01 4.098107e+00 < Energy of MO: 10 unocc 1.538925e-01 4.187661e+00 < Energy of MO: 11 unocc 1.733310e-01 4.716614e+00 < Energy of MO: 12 unocc 1.801290e-01 4.901600e+00 < Energy of MO: 13 unocc 1.834543e-01 4.992086e+00 > Energy of MO: 0 occ -1.270990e+00 -3.458569e+01 > Energy of MO: 1 occ -8.326915e-01 -2.265887e+01 > Energy of MO: 2 occ -5.667593e-01 -1.542243e+01 > Energy of MO: 3 occ -5.641086e-01 -1.535030e+01 > Energy of MO: 4 occ -5.008556e-01 -1.362908e+01 > Energy of MO: 5 occ -4.427361e-01 -1.204756e+01 > Energy of MO: 6 occ -4.380455e-01 -1.191992e+01 > Energy of MO: 7 unocc 1.451380e-01 3.949437e+00 > Energy of MO: 8 unocc 1.476595e-01 4.018051e+00 > Energy of MO: 9 unocc 1.523810e-01 4.146532e+00 > Energy of MO: 10 unocc 1.561381e-01 4.248769e+00 > Energy of MO: 11 unocc 1.748356e-01 4.757558e+00 > Energy of MO: 12 unocc 1.808166e-01 4.920309e+00 > Energy of MO: 13 unocc 1.842694e-01 5.014264e+00 < Electronic energy(SCF): -1.212527e+01 -3.299479e+02 > Electronic energy(SCF): -1.212599e+01 -3.299676e+02 < Core repulsion energy: 2.186739e+01 5.950468e+02 > Core repulsion energy: 2.191136e+01 5.962433e+02 < Total Dipole moment(SCF): -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 > Total Dipole moment(SCF): -1.641492e-03 -2.894776e-02 2.832737e-02 4.053526e-02 -4.172258e-03 -7.357789e-02 7.200100e-02 1.030304e-01 < Electronic Dipole moment(SCF): 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 > Electronic Dipole moment(SCF): 1.637422e-02 4.709772e-02 8.136225e-02 9.542603e-02 4.161912e-02 1.197105e-01 2.068023e-01 2.425488e-01 < Core Dipole moment: -3.824399e-02 -5.794942e-02 1.896548e-02 7.197518e-02 -9.720655e-02 -1.472928e-01 4.820544e-02 1.829427e-01 > Core Dipole moment: -1.801571e-02 -7.604548e-02 -5.303489e-02 9.444671e-02 -4.579137e-02 -1.932884e-01 -1.348013e-01 2.400596e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178272e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.158607e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.174722e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.621348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.776431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.846551e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.984014e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.965720e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.145939e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.138883e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.268110e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.403335e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.677277e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.528605e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.916944e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.053953e-02 < Excitation energies: 1 2.691650e-01 7.324411e+00 5.847014e-01 (5 -> 9) < Excitation energies: 2 2.861578e-01 7.786814e+00 8.071125e-01 (6 -> 7) < Excitation energies: 3 2.884261e-01 7.848537e+00 -6.160067e-01 (5 -> 7) < Excitation energies: 4 2.928599e-01 7.969189e+00 6.902511e-01 (6 -> 10) < Excitation energies: 5 2.964294e-01 8.066320e+00 5.613351e-01 (5 -> 10) < Excitation energies: 6 3.005722e-01 8.179052e+00 6.130289e-01 (5 -> 13) < Excitation energies: 7 3.232930e-01 8.797319e+00 -6.864021e-01 (6 -> 9) < Excitation energies: 8 3.247379e-01 8.836638e+00 -7.242629e-01 (4 -> 7) < Excitation energies: 9 3.363442e-01 9.152464e+00 8.087309e-01 (6 -> 11) < Excitation energies: 10 3.388833e-01 9.221559e+00 8.886670e-01 (5 -> 11) < Excitation energies: 11 3.417851e-01 9.300520e+00 5.600519e-01 (5 -> 7) < Excitation energies: 12 3.473690e-01 9.452467e+00 4.893938e-01 (6 -> 8) < Excitation energies: 13 3.492313e-01 9.503142e+00 6.890338e-01 (5 -> 12) < Excitation energies: 14 3.601584e-01 9.800488e+00 5.232161e-01 (6 -> 13) < Excitation energies: 15 3.629770e-01 9.877186e+00 5.014052e-01 (6 -> 12) < Excitation energies: 16 3.884728e-01 1.057097e+01 7.340988e-01 (4 -> 8) < Excitation energies: 17 3.933702e-01 1.070423e+01 9.009443e-01 (4 -> 9) < Excitation energies: 18 3.993364e-01 1.086658e+01 8.584574e-01 (4 -> 10) < Excitation energies: 19 4.034423e-01 1.097831e+01 8.489464e-01 (4 -> 12) < Excitation energies: 20 4.044708e-01 1.100630e+01 9.584261e-01 (4 -> 13) < Excitation energies: 21 4.123812e-01 1.122155e+01 7.889265e-01 (4 -> 11) < Excitation energies: 22 4.359766e-01 1.186362e+01 -6.401241e-01 (3 -> 7) < Excitation energies: 23 4.375206e-01 1.190564e+01 -6.358727e-01 (2 -> 7) < Excitation energies: 24 4.651633e-01 1.265784e+01 5.966297e-01 (3 -> 8) < Excitation energies: 25 4.686762e-01 1.275343e+01 5.740992e-01 (2 -> 8) < Excitation energies: 26 4.719067e-01 1.284134e+01 7.489641e-01 (3 -> 9) < Excitation energies: 27 4.742034e-01 1.290383e+01 8.383311e-01 (2 -> 9) < Excitation energies: 28 4.776619e-01 1.299795e+01 6.437097e-01 (3 -> 10) < Excitation energies: 29 4.810684e-01 1.309064e+01 6.377006e-01 (2 -> 10) < Excitation energies: 30 4.878657e-01 1.327561e+01 5.315094e-01 (3 -> 12) < Excitation energies: 31 4.906763e-01 1.335209e+01 6.090537e-01 (3 -> 11) < Excitation energies: 32 4.917555e-01 1.338146e+01 5.890215e-01 (2 -> 11) < Excitation energies: 33 4.961012e-01 1.349971e+01 7.016089e-01 (2 -> 12) < Excitation energies: 34 5.029363e-01 1.368570e+01 7.769955e-01 (2 -> 13) < Excitation energies: 35 5.050667e-01 1.374367e+01 7.469618e-01 (3 -> 13) < Excitation energies: 36 7.095800e-01 1.930881e+01 -7.897043e-01 (1 -> 7) < Excitation energies: 37 7.150647e-01 1.945806e+01 7.932359e-01 (1 -> 8) < Excitation energies: 38 7.167256e-01 1.950325e+01 9.542383e-01 (1 -> 9) < Excitation energies: 39 7.270817e-01 1.978506e+01 9.515783e-01 (1 -> 10) < Excitation energies: 40 7.447946e-01 2.026705e+01 7.285707e-01 (1 -> 12) < Excitation energies: 41 7.472117e-01 2.033283e+01 9.691153e-01 (1 -> 13) < Excitation energies: 42 7.476587e-01 2.034499e+01 7.148596e-01 (1 -> 11) < Excitation energies: 43 1.108454e+00 3.016282e+01 -6.401746e-01 (0 -> 7) < Excitation energies: 44 1.150103e+00 3.129613e+01 7.687769e-01 (0 -> 8) < Excitation energies: 45 1.153306e+00 3.138331e+01 9.578929e-01 (0 -> 9) < Excitation energies: 46 1.162817e+00 3.164211e+01 9.617169e-01 (0 -> 10) < Excitation energies: 47 1.172073e+00 3.189400e+01 8.460339e-01 (0 -> 11) < Excitation energies: 48 1.178713e+00 3.207467e+01 9.828701e-01 (0 -> 12) < Excitation energies: 49 1.181690e+00 3.215568e+01 9.896218e-01 (0 -> 13) > Excitation energies: 1 2.697540e-01 7.340439e+00 5.468246e-01 (6 -> 8) > Excitation energies: 2 2.858712e-01 7.779012e+00 7.630419e-01 (6 -> 7) > Excitation energies: 3 2.888811e-01 7.860917e+00 7.616613e-01 (5 -> 7) > Excitation energies: 4 2.940525e-01 8.001640e+00 6.828450e-01 (6 -> 10) > Excitation energies: 5 2.980911e-01 8.111536e+00 4.951374e-01 (5 -> 10) > Excitation energies: 6 3.008511e-01 8.186642e+00 5.142620e-01 (5 -> 10) > Excitation energies: 7 3.242535e-01 8.823459e+00 -5.709083e-01 (5 -> 8) > Excitation energies: 8 3.258942e-01 8.868104e+00 8.161591e-01 (4 -> 7) > Excitation energies: 9 3.366825e-01 9.161672e+00 8.324509e-01 (6 -> 11) > Excitation energies: 10 3.405852e-01 9.267870e+00 -8.464467e-01 (5 -> 11) > Excitation energies: 11 3.436156e-01 9.350330e+00 5.741716e-01 (5 -> 8) > Excitation energies: 12 3.482905e-01 9.477543e+00 -5.484547e-01 (6 -> 8) > Excitation energies: 13 3.500655e-01 9.525844e+00 6.442915e-01 (5 -> 12) > Excitation energies: 14 3.613808e-01 9.833752e+00 -6.204340e-01 (6 -> 13) > Excitation energies: 15 3.643284e-01 9.913960e+00 6.333692e-01 (6 -> 12) > Excitation energies: 16 3.903526e-01 1.062212e+01 8.242306e-01 (4 -> 8) > Excitation energies: 17 3.951125e-01 1.075164e+01 7.926673e-01 (4 -> 9) > Excitation energies: 18 4.023123e-01 1.094756e+01 8.358734e-01 (4 -> 10) > Excitation energies: 19 4.058325e-01 1.104335e+01 8.974724e-01 (4 -> 12) > Excitation energies: 20 4.079496e-01 1.110096e+01 8.963061e-01 (4 -> 13) > Excitation energies: 21 4.155180e-01 1.130691e+01 8.628919e-01 (4 -> 11) > Excitation energies: 22 4.346771e-01 1.182826e+01 7.593416e-01 (3 -> 7) > Excitation energies: 23 4.382224e-01 1.192473e+01 7.427419e-01 (2 -> 7) > Excitation energies: 24 4.657626e-01 1.267415e+01 7.450133e-01 (3 -> 8) > Excitation energies: 25 4.697398e-01 1.278237e+01 -6.434253e-01 (2 -> 8) > Excitation energies: 26 4.726639e-01 1.286194e+01 5.897463e-01 (3 -> 9) > Excitation energies: 27 4.754658e-01 1.293819e+01 7.820781e-01 (2 -> 9) > Excitation energies: 28 4.785188e-01 1.302126e+01 7.448895e-01 (3 -> 10) > Excitation energies: 29 4.838828e-01 1.316723e+01 7.558484e-01 (2 -> 10) > Excitation energies: 30 4.880850e-01 1.328157e+01 6.011965e-01 (3 -> 12) > Excitation energies: 31 4.923717e-01 1.339822e+01 7.857904e-01 (3 -> 11) > Excitation energies: 32 4.946644e-01 1.346061e+01 7.347778e-01 (2 -> 11) > Excitation energies: 33 4.972507e-01 1.353099e+01 6.442491e-01 (2 -> 12) > Excitation energies: 34 5.039294e-01 1.371273e+01 7.209350e-01 (3 -> 13) > Excitation energies: 35 5.057860e-01 1.376325e+01 7.232130e-01 (2 -> 13) > Excitation energies: 36 7.138403e-01 1.942474e+01 9.254073e-01 (1 -> 7) > Excitation energies: 37 7.198159e-01 1.958734e+01 9.050904e-01 (1 -> 8) > Excitation energies: 38 7.221591e-01 1.965111e+01 9.062368e-01 (1 -> 9) > Excitation energies: 39 7.331396e-01 1.994990e+01 9.471285e-01 (1 -> 10) > Excitation energies: 40 7.502963e-01 2.041676e+01 9.157011e-01 (1 -> 12) > Excitation energies: 41 7.526240e-01 2.048010e+01 9.438673e-01 (1 -> 13) > Excitation energies: 42 7.527767e-01 2.048426e+01 9.410260e-01 (1 -> 11) > Excitation energies: 43 1.111088e+00 3.023448e+01 7.588454e-01 (0 -> 7) > Excitation energies: 44 1.153453e+00 3.138730e+01 9.015963e-01 (0 -> 8) > Excitation energies: 45 1.156844e+00 3.147957e+01 8.517187e-01 (0 -> 9) > Excitation energies: 46 1.167520e+00 3.177008e+01 9.475506e-01 (0 -> 10) > Excitation energies: 47 1.176665e+00 3.201893e+01 8.584747e-01 (0 -> 11) > Excitation energies: 48 1.182106e+00 3.216701e+01 9.778451e-01 (0 -> 12) > Excitation energies: 49 1.185013e+00 3.224611e+01 9.804306e-01 (0 -> 13) < Total dipole moment: 0 -2.473722e-02 -5.090651e-03 2.676535e-02 3.679985e-02 -6.287575e-02 -1.293915e-02 6.803074e-02 9.353590e-02 < Total dipole moment: 1 -3.499409e-02 -3.554596e-02 7.107566e-02 8.683231e-02 -8.894613e-02 -9.034883e-02 1.806563e-01 2.207058e-01 < Total dipole moment: 2 3.893169e-02 1.303341e-02 3.706151e-02 5.530915e-02 9.895452e-02 3.312764e-02 9.420099e-02 1.405819e-01 < Total dipole moment: 3 -1.103526e-01 1.241757e-02 6.373426e-02 1.280388e-01 -2.804883e-01 3.156231e-02 1.619964e-01 3.254423e-01 < Total dipole moment: 4 1.162087e-01 6.665078e-02 -6.984359e-02 1.510791e-01 2.953730e-01 1.694094e-01 -1.775247e-01 3.840050e-01 < Total dipole moment: 5 2.752670e-02 5.823673e-02 -4.946602e-02 8.121652e-02 6.996590e-02 1.480230e-01 -1.257301e-01 2.064319e-01 < Total dipole moment: 6 -3.519183e-02 3.475373e-02 -1.446067e-02 5.153055e-02 -8.944873e-02 8.833518e-02 -3.675535e-02 1.309776e-01 < Total dipole moment: 7 -2.988728e-02 -5.112817e-02 8.268507e-02 1.017062e-01 -7.596590e-02 -1.299549e-01 2.101645e-01 2.585115e-01 < Total dipole moment: 8 -7.022176e-02 -2.389744e-02 4.321220e-02 8.584566e-02 -1.784859e-01 -6.074125e-02 1.098345e-01 2.181980e-01 < Total dipole moment: 9 2.776887e-03 2.452475e-02 6.940892e-02 7.366663e-02 7.058144e-03 6.233571e-02 1.764199e-01 1.872419e-01 < Total dipole moment: 10 -1.210737e-01 1.772421e-02 5.116783e-02 1.326316e-01 -3.077386e-01 4.505045e-02 1.300557e-01 3.371158e-01 < Total dipole moment: 11 -3.472833e-02 -4.625898e-02 5.767632e-02 8.168542e-02 -8.827062e-02 -1.175786e-01 1.465986e-01 2.076237e-01 < Total dipole moment: 12 -2.980860e-02 -2.179013e-02 9.181463e-02 9.896105e-02 -7.576593e-02 -5.538501e-02 2.333696e-01 2.515340e-01 < Total dipole moment: 13 3.522538e-02 2.088866e-02 3.571042e-03 4.110859e-02 8.953401e-02 5.309369e-02 9.076686e-03 1.044876e-01 < Total dipole moment: 14 4.270031e-02 4.636112e-02 -2.553213e-02 6.800411e-02 1.085334e-01 1.178382e-01 -6.489621e-02 1.728492e-01 < Total dipole moment: 15 8.000736e-02 3.584963e-02 -1.661631e-02 8.923270e-02 2.033585e-01 9.112068e-02 -4.223446e-02 2.268069e-01 < Total dipole moment: 16 -8.430487e-02 -1.472895e-02 8.776394e-02 1.225837e-01 -2.142816e-01 -3.743726e-02 2.230737e-01 3.115767e-01 < Total dipole moment: 17 -3.701170e-02 -1.498715e-01 4.313092e-02 1.602861e-01 -9.407438e-02 -3.809356e-01 1.096279e-01 4.074066e-01 < Total dipole moment: 18 5.851239e-02 5.191715e-02 -1.177483e-01 1.413639e-01 1.487237e-01 1.319603e-01 -2.992864e-01 3.593112e-01 < Total dipole moment: 19 8.150004e-02 -7.945702e-03 -4.669548e-02 9.426483e-02 2.071525e-01 -2.019596e-02 -1.186881e-01 2.395973e-01 < Total dipole moment: 20 -5.149653e-02 -2.792519e-03 -8.898647e-04 5.157986e-02 -1.308911e-01 -7.097878e-03 -2.261811e-03 1.311030e-01 < Total dipole moment: 21 -5.034269e-02 -1.940253e-02 3.243260e-02 6.295012e-02 -1.279584e-01 -4.931632e-02 8.243548e-02 1.600033e-01 < Total dipole moment: 22 -1.728816e-01 -2.869213e-02 8.290584e-02 1.938676e-01 -4.394213e-01 -7.292813e-02 2.107257e-01 4.927625e-01 < Total dipole moment: 23 -3.946926e-02 1.026503e-02 6.109409e-02 7.345530e-02 -1.003209e-01 2.609111e-02 1.552857e-01 1.867048e-01 < Total dipole moment: 24 -1.084050e-01 -2.479863e-02 9.055551e-02 1.434117e-01 -2.755380e-01 -6.303185e-02 2.301692e-01 3.645162e-01 < Total dipole moment: 25 -8.695442e-02 -2.255555e-02 8.482908e-02 1.235548e-01 -2.210161e-01 -5.733051e-02 2.156141e-01 3.140451e-01 < Total dipole moment: 26 -9.873652e-02 -1.003868e-01 6.658758e-02 1.557572e-01 -2.509632e-01 -2.551579e-01 1.692488e-01 3.958955e-01 < Total dipole moment: 27 -3.172949e-02 -1.138711e-01 6.845211e-02 1.365982e-01 -8.064833e-02 -2.894315e-01 1.739879e-01 3.471982e-01 < Total dipole moment: 28 8.708401e-04 3.631352e-02 -6.850434e-02 7.753887e-02 2.213455e-03 9.229979e-02 -1.741207e-01 1.970842e-01 < Total dipole moment: 29 2.999206e-03 5.831870e-02 -7.341352e-02 9.380624e-02 7.623224e-03 1.482314e-01 -1.865986e-01 2.384317e-01 < Total dipole moment: 30 -1.910636e-02 3.665525e-03 3.260435e-03 1.972611e-02 -4.856354e-02 9.316837e-03 8.287201e-03 5.013879e-02 < Total dipole moment: 31 -1.082679e-01 3.936971e-03 5.235909e-02 1.203283e-01 -2.751895e-01 1.000678e-02 1.330836e-01 3.058442e-01 < Total dipole moment: 32 -8.398362e-02 3.102625e-03 5.472452e-02 1.002878e-01 -2.134651e-01 7.886088e-03 1.390959e-01 2.549063e-01 < Total dipole moment: 33 4.160181e-02 4.337768e-03 -1.187287e-02 4.347979e-02 1.057413e-01 1.102551e-02 -3.017782e-02 1.105146e-01 < Total dipole moment: 34 -1.082224e-02 1.228959e-02 1.244622e-03 1.642267e-02 -2.750741e-02 3.123704e-02 3.163515e-03 4.174228e-02 < Total dipole moment: 35 -4.093553e-02 5.757961e-04 4.698597e-03 4.120832e-02 -1.040477e-01 1.463528e-03 1.194265e-02 1.047411e-01 < Total dipole moment: 36 -4.082232e-02 3.879660e-03 1.031479e-01 1.110000e-01 -1.037600e-01 9.861113e-03 2.621759e-01 2.821339e-01 < Total dipole moment: 37 -6.935413e-02 1.315089e-02 1.482736e-01 1.642193e-01 -1.762807e-01 3.342624e-02 3.768739e-01 4.174040e-01 < Total dipole moment: 38 -1.648410e-03 -1.421672e-01 1.026031e-01 1.753329e-01 -4.189841e-03 -3.613531e-01 2.607912e-01 4.456519e-01 < Total dipole moment: 39 8.087242e-02 8.981092e-02 -7.807314e-02 1.438811e-01 2.055572e-01 2.282766e-01 -1.984422e-01 3.657093e-01 < Total dipole moment: 40 5.689270e-02 1.423781e-02 4.924311e-02 7.657923e-02 1.446068e-01 3.618892e-02 1.251635e-01 1.946450e-01 < Total dipole moment: 41 -2.433034e-02 2.325933e-02 5.919257e-02 6.809349e-02 -6.184158e-02 5.911932e-02 1.504525e-01 1.730764e-01 < Total dipole moment: 42 3.794739e-02 1.481308e-02 5.696085e-02 7.002835e-02 9.645267e-02 3.765110e-02 1.447801e-01 1.779944e-01 < Total dipole moment: 43 -1.210613e-01 -1.853563e-02 8.313779e-02 1.480246e-01 -3.077071e-01 -4.711287e-02 2.113152e-01 3.762412e-01 < Total dipole moment: 44 -1.407657e-01 -1.374395e-02 1.176684e-01 1.839829e-01 -3.577908e-01 -3.493365e-02 2.990832e-01 4.676380e-01 < Total dipole moment: 45 -7.165954e-02 -1.658497e-01 7.343912e-02 1.950244e-01 -1.821404e-01 -4.215479e-01 1.866637e-01 4.957026e-01 < Total dipole moment: 46 1.302377e-02 6.515763e-02 -1.098178e-01 1.283553e-01 3.310313e-02 1.656142e-01 -2.791292e-01 3.262468e-01 < Total dipole moment: 47 -1.257148e-01 -1.059830e-02 7.938578e-02 1.490592e-01 -3.195352e-01 -2.693819e-02 2.017786e-01 3.788707e-01 < Total dipole moment: 48 7.862002e-02 -1.103500e-02 -2.695008e-02 8.384024e-02 1.998322e-01 -2.804818e-02 -6.850027e-02 2.131007e-01 < Total dipole moment: 49 -9.543955e-02 1.046889e-03 3.024508e-02 1.001228e-01 -2.425832e-01 2.660927e-03 7.687533e-02 2.544867e-01 > Total dipole moment: 0 -1.641492e-03 -2.894776e-02 2.832737e-02 4.053526e-02 -4.172258e-03 -7.357789e-02 7.200100e-02 1.030304e-01 > Total dipole moment: 1 -2.749393e-02 -6.907594e-02 3.799631e-02 8.349324e-02 -6.988262e-02 -1.755736e-01 9.657702e-02 2.122187e-01 > Total dipole moment: 2 1.098632e-01 -6.188763e-02 7.681473e-02 1.476499e-01 2.792444e-01 -1.573027e-01 1.952436e-01 3.752887e-01 > Total dipole moment: 3 -8.642819e-02 -2.190127e-02 1.862106e-02 9.108371e-02 -2.196786e-01 -5.566750e-02 4.733003e-02 2.315117e-01 > Total dipole moment: 4 1.620756e-01 9.088282e-02 2.832556e-02 1.879641e-01 4.119551e-01 2.310011e-01 7.199640e-02 4.777573e-01 > Total dipole moment: 5 2.152458e-02 6.165873e-02 4.337484e-02 7.839951e-02 5.471004e-02 1.567209e-01 1.102479e-01 1.992717e-01 > Total dipole moment: 6 -2.701354e-02 6.937464e-02 2.117683e-02 7.740175e-02 -6.866158e-02 1.763328e-01 5.382614e-02 1.967357e-01 > Total dipole moment: 7 -1.810079e-02 -7.547445e-02 4.426527e-02 8.935013e-02 -4.600762e-02 -1.918370e-01 1.125111e-01 2.271054e-01 > Total dipole moment: 8 -4.556339e-03 -1.001284e-01 1.607950e-02 1.015136e-01 -1.158106e-02 -2.545011e-01 4.087001e-02 2.580218e-01 > Total dipole moment: 9 5.791415e-02 -1.269010e-02 6.876749e-02 9.079678e-02 1.472031e-01 -3.225503e-02 1.747895e-01 2.307824e-01 > Total dipole moment: 10 -1.348479e-01 4.697097e-03 5.079920e-02 1.441755e-01 -3.427493e-01 1.193883e-02 1.291187e-01 3.664577e-01 > Total dipole moment: 11 -4.893391e-02 -6.663961e-02 4.620383e-02 9.471092e-02 -1.243776e-01 -1.693810e-01 1.174384e-01 2.407312e-01 > Total dipole moment: 12 -2.347558e-02 -6.140575e-02 5.819849e-02 8.779996e-02 -5.966897e-02 -1.560779e-01 1.479258e-01 2.231653e-01 > Total dipole moment: 13 2.281660e-02 8.483911e-03 3.668910e-02 4.403026e-02 5.799401e-02 2.156395e-02 9.325442e-02 1.119138e-01 > Total dipole moment: 14 3.702055e-02 5.779919e-02 3.797307e-02 7.844247e-02 9.409686e-02 1.469109e-01 9.651794e-02 1.993809e-01 > Total dipole moment: 15 5.419277e-02 4.384766e-02 3.865204e-02 7.970856e-02 1.377443e-01 1.114497e-01 9.824370e-02 2.025990e-01 > Total dipole moment: 16 -4.754596e-02 -1.234973e-01 -3.549378e-02 1.370110e-01 -1.208498e-01 -3.138989e-01 -9.021620e-02 3.482473e-01 > Total dipole moment: 17 -4.836312e-02 -1.598453e-01 7.181857e-02 1.817895e-01 -1.229268e-01 -4.062863e-01 1.825446e-01 4.620629e-01 > Total dipole moment: 18 7.930279e-02 9.822007e-02 -9.107723e-03 1.265664e-01 2.015676e-01 2.496506e-01 -2.314953e-02 3.216999e-01 > Total dipole moment: 19 9.174827e-02 -2.369251e-02 -7.233317e-03 9.503368e-02 2.332009e-01 -6.022036e-02 -1.838526e-02 2.415516e-01 > Total dipole moment: 20 -4.433491e-02 -1.301161e-02 1.135790e-02 4.758034e-02 -1.126881e-01 -3.307223e-02 2.886891e-02 1.209372e-01 > Total dipole moment: 21 -4.073018e-02 -5.803583e-02 3.561242e-02 7.934324e-02 -1.035258e-01 -1.475124e-01 9.051777e-02 2.016704e-01 > Total dipole moment: 22 -1.552056e-01 -1.009096e-01 4.123961e-02 1.896634e-01 -3.944932e-01 -2.564867e-01 1.048207e-01 4.820765e-01 > Total dipole moment: 23 1.098472e-01 -5.542487e-02 4.047216e-03 1.231044e-01 2.792038e-01 -1.408760e-01 1.028700e-02 3.129003e-01 > Total dipole moment: 24 -1.224082e-01 -1.090455e-01 -4.293458e-03 1.639912e-01 -3.111307e-01 -2.771661e-01 -1.091288e-02 4.168242e-01 > Total dipole moment: 25 -4.369755e-02 -1.054492e-01 -1.818520e-03 1.141591e-01 -1.110681e-01 -2.680251e-01 -4.622219e-03 2.901636e-01 > Total dipole moment: 26 -6.513805e-02 -1.194527e-01 3.784607e-02 1.412241e-01 -1.655644e-01 -3.036185e-01 9.619513e-02 3.589559e-01 > Total dipole moment: 27 2.670836e-02 -1.302245e-01 6.771915e-02 1.491900e-01 6.788591e-02 -3.309977e-01 1.721249e-01 3.792031e-01 > Total dipole moment: 28 -1.941317e-02 6.367961e-02 1.919788e-02 6.928581e-02 -4.934336e-02 1.618575e-01 4.879616e-02 1.761070e-01 > Total dipole moment: 29 9.992790e-02 1.005395e-01 2.289366e-03 1.417710e-01 2.539914e-01 2.555459e-01 5.818990e-03 3.603460e-01 > Total dipole moment: 30 -4.376109e-03 -1.747225e-02 1.859724e-02 2.588991e-02 -1.112296e-02 -4.441005e-02 4.726947e-02 6.580559e-02 > Total dipole moment: 31 -1.286088e-01 -4.222926e-02 5.478600e-02 1.460309e-01 -3.268909e-01 -1.073361e-01 1.392521e-01 3.711737e-01 > Total dipole moment: 32 5.185303e-02 -7.289497e-03 2.429781e-02 5.772570e-02 1.317973e-01 -1.852806e-02 6.175890e-02 1.467241e-01 > Total dipole moment: 33 5.435678e-02 -1.756113e-02 4.769608e-03 5.732192e-02 1.381612e-01 -4.463595e-02 1.212314e-02 1.456978e-01 > Total dipole moment: 34 -3.655181e-02 -1.123264e-02 1.719048e-02 4.192516e-02 -9.290545e-02 -2.855052e-02 4.369384e-02 1.065632e-01 > Total dipole moment: 35 4.481978e-02 -2.045815e-03 6.556258e-03 4.534294e-02 1.139205e-01 -5.199944e-03 1.666435e-02 1.152503e-01 > Total dipole moment: 36 2.375997e-02 -6.621361e-02 3.133129e-02 7.700928e-02 6.039184e-02 -1.682983e-01 7.963622e-02 1.957381e-01 > Total dipole moment: 37 -5.224325e-02 -1.009150e-01 -1.766164e-02 1.150006e-01 -1.327891e-01 -2.565004e-01 -4.489143e-02 2.923023e-01 > Total dipole moment: 38 -2.548135e-02 -1.528631e-01 1.284600e-01 2.012918e-01 -6.476715e-02 -3.885393e-01 3.265127e-01 5.116328e-01 > Total dipole moment: 39 1.046661e-01 1.506723e-01 2.353254e-02 1.849619e-01 2.660346e-01 3.829709e-01 5.981377e-02 4.701264e-01 > Total dipole moment: 40 1.096365e-01 -6.238451e-03 3.016119e-02 1.138805e-01 2.786682e-01 -1.585656e-02 7.666211e-02 2.894554e-01 > Total dipole moment: 41 -4.280454e-02 6.212940e-03 4.649347e-02 6.350175e-02 -1.087983e-01 1.579172e-02 1.181746e-01 1.614054e-01 > Total dipole moment: 42 -2.086186e-02 -1.437120e-02 6.806015e-02 7.262184e-02 -5.302557e-02 -3.652795e-02 1.729917e-01 1.845864e-01 > Total dipole moment: 43 -2.285699e-02 -1.061105e-01 4.683678e-02 1.182183e-01 -5.809669e-02 -2.697061e-01 1.190472e-01 3.004810e-01 > Total dipole moment: 44 -7.778510e-02 -1.413070e-01 -2.126289e-02 1.626969e-01 -1.977100e-01 -3.591665e-01 -5.404490e-02 4.135344e-01 > Total dipole moment: 45 -4.452821e-02 -1.790341e-01 1.124301e-01 2.160474e-01 -1.131794e-01 -4.550594e-01 2.857688e-01 5.491379e-01 > Total dipole moment: 46 7.810454e-02 1.077882e-01 2.198959e-02 1.349154e-01 1.985220e-01 2.739703e-01 5.589198e-02 3.429207e-01 > Total dipole moment: 47 -4.709027e-02 -7.281395e-02 6.505014e-02 1.084015e-01 -1.196916e-01 -1.850746e-01 1.653410e-01 2.755292e-01 > Total dipole moment: 48 1.045156e-01 -4.638140e-02 2.373112e-02 1.167814e-01 2.656521e-01 -1.178898e-01 6.031851e-02 2.968289e-01 > Total dipole moment: 49 -7.570253e-02 -3.306048e-02 4.386470e-02 9.353064e-02 -1.924167e-01 -8.403137e-02 1.114930e-01 2.377312e-01 < Electronic dipole moment: 0 1.350677e-02 5.285876e-02 7.799871e-03 5.511189e-02 3.433080e-02 1.343536e-01 1.982530e-02 1.400805e-01 < Electronic dipole moment: 1 3.249901e-03 2.240346e-02 5.211018e-02 5.681503e-02 8.260427e-03 5.694392e-02 1.324509e-01 1.444094e-01 < Electronic dipole moment: 2 7.717569e-02 7.098283e-02 1.809604e-02 1.064054e-01 1.961611e-01 1.804204e-01 4.599555e-02 2.704557e-01 < Electronic dipole moment: 3 -7.210859e-02 7.036698e-02 4.476878e-02 1.102516e-01 -1.832818e-01 1.788551e-01 1.137909e-01 2.802315e-01 < Electronic dipole moment: 4 1.544527e-01 1.246002e-01 -8.880907e-02 2.174118e-01 3.925796e-01 3.167022e-01 -2.257302e-01 5.526057e-01 < Electronic dipole moment: 5 6.577069e-02 1.161861e-01 -6.843150e-02 1.500262e-01 1.671725e-01 2.953158e-01 -1.739356e-01 3.813288e-01 < Electronic dipole moment: 6 3.052163e-03 9.270314e-02 -3.342614e-02 9.859257e-02 7.757827e-03 2.356279e-01 -8.496080e-02 2.505974e-01 < Electronic dipole moment: 7 8.356713e-03 6.821241e-03 6.371959e-02 6.462624e-02 2.124065e-02 1.733787e-02 1.619591e-01 1.642635e-01 < Electronic dipole moment: 8 -3.197777e-02 3.405197e-02 2.424673e-02 5.263096e-02 -8.127939e-02 8.655150e-02 6.162904e-02 1.337746e-01 < Electronic dipole moment: 9 4.102088e-02 8.247417e-02 5.044345e-02 1.050202e-01 1.042647e-01 2.096285e-01 1.282145e-01 2.669348e-01 < Electronic dipole moment: 10 -8.282968e-02 7.567362e-02 3.220235e-02 1.167229e-01 -2.105321e-01 1.923432e-01 8.185023e-02 2.966802e-01 < Electronic dipole moment: 11 3.515665e-03 1.169044e-02 3.871084e-02 4.059009e-02 8.935932e-03 2.971413e-02 9.839316e-02 1.031697e-01 < Electronic dipole moment: 12 8.435389e-03 3.615928e-02 7.284916e-02 8.176582e-02 2.144062e-02 9.190774e-02 1.851641e-01 2.078280e-01 < Electronic dipole moment: 13 7.346938e-02 7.883808e-02 -1.539443e-02 1.088585e-01 1.867406e-01 2.003864e-01 -3.912876e-02 2.766908e-01 < Electronic dipole moment: 14 8.094430e-02 1.043105e-01 -4.449760e-02 1.393295e-01 2.057399e-01 2.651310e-01 -1.131017e-01 3.541403e-01 < Electronic dipole moment: 15 1.182513e-01 9.379904e-02 -3.558179e-02 1.550732e-01 3.005650e-01 2.384134e-01 -9.043990e-02 3.941569e-01 < Electronic dipole moment: 16 -4.606087e-02 4.322047e-02 6.879846e-02 9.339615e-02 -1.170751e-01 1.098555e-01 1.748683e-01 2.373894e-01 < Electronic dipole moment: 17 1.232293e-03 -9.192213e-02 2.416544e-02 9.505349e-02 3.132177e-03 -2.336428e-01 6.142244e-02 2.416019e-01 < Electronic dipole moment: 18 9.675638e-02 1.098666e-01 -1.367138e-01 2.003075e-01 2.459302e-01 2.792530e-01 -3.474918e-01 5.091311e-01 < Electronic dipole moment: 19 1.197440e-01 5.000371e-02 -6.566096e-02 1.454317e-01 3.043590e-01 1.270968e-01 -1.668935e-01 3.696505e-01 < Electronic dipole moment: 20 -1.325254e-02 5.515690e-02 -1.985534e-02 6.010114e-02 -3.368459e-02 1.401949e-01 -5.046725e-02 1.527619e-01 < Electronic dipole moment: 21 -1.209869e-02 3.854689e-02 1.346713e-02 4.258643e-02 -3.075182e-02 9.797643e-02 3.423003e-02 1.082439e-01 < Electronic dipole moment: 22 -1.346376e-01 2.925729e-02 6.394036e-02 1.518935e-01 -3.422147e-01 7.436462e-02 1.625202e-01 3.860749e-01 < Electronic dipole moment: 23 -1.225269e-03 6.821445e-02 4.212861e-02 8.018436e-02 -3.114323e-03 1.733839e-01 1.070803e-01 2.038084e-01 < Electronic dipole moment: 24 -7.016097e-02 3.315078e-02 7.159004e-02 1.055778e-01 -1.783314e-01 8.426090e-02 1.819638e-01 2.683520e-01 < Electronic dipole moment: 25 -4.871043e-02 3.539386e-02 6.586361e-02 8.923814e-02 -1.238096e-01 8.996224e-02 1.674086e-01 2.268208e-01 < Electronic dipole moment: 26 -6.049252e-02 -4.243740e-02 4.762210e-02 8.790986e-02 -1.537567e-01 -1.078651e-01 1.210433e-01 2.234446e-01 < Electronic dipole moment: 27 6.514504e-03 -5.592169e-02 4.948663e-02 7.495732e-02 1.655822e-02 -1.421388e-01 1.257825e-01 1.905226e-01 < Electronic dipole moment: 28 3.911483e-02 9.426294e-02 -8.746982e-02 1.344115e-01 9.942001e-02 2.395925e-01 -2.223262e-01 3.416399e-01 < Electronic dipole moment: 29 4.124320e-02 1.162681e-01 -9.237899e-02 1.541206e-01 1.048298e-01 2.955241e-01 -2.348040e-01 3.917355e-01 < Electronic dipole moment: 30 1.913763e-02 6.161494e-02 -1.570504e-02 6.640255e-02 4.864301e-02 1.566096e-01 -3.991824e-02 1.687785e-01 < Electronic dipole moment: 31 -7.002388e-02 6.188639e-02 3.339362e-02 9.923911e-02 -1.779830e-01 1.572995e-01 8.487812e-02 2.522407e-01 < Electronic dipole moment: 32 -4.573963e-02 6.105204e-02 3.575904e-02 8.425067e-02 -1.162586e-01 1.551788e-01 9.089044e-02 2.141439e-01 < Electronic dipole moment: 33 7.984580e-02 6.228718e-02 -3.083834e-02 1.058586e-01 2.029478e-01 1.583183e-01 -7.838327e-02 2.690658e-01 < Electronic dipole moment: 34 2.742175e-02 7.023901e-02 -1.772085e-02 7.745643e-02 6.969915e-02 1.785298e-01 -4.504193e-02 1.968747e-01 < Electronic dipole moment: 35 -2.691533e-03 5.852521e-02 -1.426688e-02 6.029916e-02 -6.841197e-03 1.487563e-01 -3.626280e-02 1.532652e-01 < Electronic dipole moment: 36 -2.578332e-03 6.182907e-02 8.418242e-02 1.044804e-01 -6.553467e-03 1.571539e-01 2.139704e-01 2.655628e-01 < Electronic dipole moment: 37 -3.111014e-02 7.110031e-02 1.293081e-01 1.508101e-01 -7.907411e-02 1.807190e-01 3.286684e-01 3.833210e-01 < Electronic dipole moment: 38 3.659558e-02 -8.421779e-02 8.363766e-02 1.242060e-01 9.301671e-02 -2.140603e-01 2.125858e-01 3.157002e-01 < Electronic dipole moment: 39 1.191164e-01 1.477603e-01 -9.703861e-02 2.131627e-01 3.027638e-01 3.755694e-01 -2.466476e-01 5.418056e-01 < Electronic dipole moment: 40 9.513669e-02 7.218723e-02 3.027764e-02 1.232020e-01 2.418134e-01 1.834817e-01 7.695809e-02 3.131482e-01 < Electronic dipole moment: 41 1.391365e-02 8.120874e-02 4.022710e-02 9.168789e-02 3.536498e-02 2.064121e-01 1.022471e-01 2.330474e-01 < Electronic dipole moment: 42 7.619139e-02 7.276249e-02 3.799537e-02 1.119962e-01 1.936592e-01 1.849438e-01 9.657463e-02 2.846661e-01 < Electronic dipole moment: 43 -8.281729e-02 3.941379e-02 6.417231e-02 1.119385e-01 -2.105006e-01 1.001799e-01 1.631098e-01 2.845194e-01 < Electronic dipole moment: 44 -1.025217e-01 4.420546e-02 9.870288e-02 1.490204e-01 -2.605842e-01 1.123591e-01 2.508777e-01 3.787721e-01 < Electronic dipole moment: 45 -3.341555e-02 -1.079002e-01 5.447364e-02 1.254051e-01 -8.493386e-02 -2.742551e-01 1.384582e-01 3.187480e-01 < Electronic dipole moment: 46 5.126776e-02 1.231070e-01 -1.287833e-01 1.853884e-01 1.303097e-01 3.129070e-01 -3.273346e-01 4.712105e-01 < Electronic dipole moment: 47 -8.747080e-02 4.735112e-02 6.042031e-02 1.163782e-01 -2.223287e-01 1.203546e-01 1.535731e-01 2.958039e-01 < Electronic dipole moment: 48 1.168640e-01 4.691441e-02 -4.591555e-02 1.340388e-01 2.970388e-01 1.192446e-01 -1.167057e-01 3.406927e-01 < Electronic dipole moment: 49 -5.719555e-02 5.899630e-02 1.127960e-02 8.294049e-02 -1.453766e-01 1.499537e-01 2.866989e-02 2.108137e-01 > Electronic dipole moment: 0 1.637422e-02 4.709772e-02 8.136225e-02 9.542603e-02 4.161912e-02 1.197105e-01 2.068023e-01 2.425488e-01 > Electronic dipole moment: 1 -9.478224e-03 6.969546e-03 9.103120e-02 9.178829e-02 -2.409125e-02 1.771482e-02 2.313783e-01 2.333026e-01 > Electronic dipole moment: 2 1.278789e-01 1.415786e-02 1.298496e-01 1.827960e-01 3.250358e-01 3.598569e-02 3.300449e-01 4.646212e-01 > Electronic dipole moment: 3 -6.841249e-02 5.414421e-02 7.165595e-02 1.129001e-01 -1.738872e-01 1.376209e-01 1.821313e-01 2.869636e-01 > Electronic dipole moment: 4 1.800913e-01 1.669283e-01 8.136044e-02 2.586841e-01 4.577465e-01 4.242895e-01 2.067977e-01 6.575095e-01 > Electronic dipole moment: 5 3.954029e-02 1.377042e-01 9.640972e-02 1.726868e-01 1.005014e-01 3.500093e-01 2.450491e-01 4.389261e-01 > Electronic dipole moment: 6 -8.997829e-03 1.454201e-01 7.421172e-02 1.635095e-01 -2.287021e-02 3.696212e-01 1.886274e-01 4.155997e-01 > Electronic dipole moment: 7 -8.507858e-05 5.710339e-04 9.730015e-02 9.730187e-02 -2.162482e-04 1.451424e-03 2.473124e-01 2.473167e-01 > Electronic dipole moment: 8 1.345937e-02 -2.408292e-02 6.911438e-02 7.441734e-02 3.421031e-02 -6.121269e-02 1.756713e-01 1.891500e-01 > Electronic dipole moment: 9 7.592986e-02 6.335538e-02 1.218024e-01 1.568919e-01 1.929945e-01 1.610333e-01 3.095908e-01 3.987795e-01 > Electronic dipole moment: 10 -1.168322e-01 8.074258e-02 1.038341e-01 1.759280e-01 -2.969579e-01 2.052272e-01 2.639200e-01 4.471644e-01 > Electronic dipole moment: 11 -3.091820e-02 9.405871e-03 9.923872e-02 1.043682e-01 -7.858623e-02 2.390734e-02 2.522397e-01 2.652776e-01 > Electronic dipole moment: 12 -5.459866e-03 1.463973e-02 1.112334e-01 1.123254e-01 -1.387760e-02 3.721050e-02 2.827271e-01 2.855028e-01 > Electronic dipole moment: 13 4.083230e-02 8.452939e-02 8.972399e-02 1.298572e-01 1.037854e-01 2.148523e-01 2.280557e-01 3.300641e-01 > Electronic dipole moment: 14 5.503626e-02 1.338447e-01 9.100796e-02 1.709556e-01 1.398882e-01 3.401993e-01 2.313192e-01 4.345260e-01 > Electronic dipole moment: 15 7.220848e-02 1.198931e-01 9.168693e-02 1.673168e-01 1.835357e-01 3.047380e-01 2.330450e-01 4.252771e-01 > Electronic dipole moment: 16 -2.953025e-02 -4.745182e-02 1.754111e-02 5.857817e-02 -7.505843e-02 -1.206105e-01 4.458506e-02 1.488909e-01 > Electronic dipole moment: 17 -3.034741e-02 -8.379982e-02 1.248535e-01 1.534007e-01 -7.713544e-02 -2.129979e-01 3.173459e-01 3.899056e-01 > Electronic dipole moment: 18 9.731850e-02 1.742656e-01 4.392716e-02 2.043746e-01 2.473590e-01 4.429389e-01 1.116517e-01 5.194685e-01 > Electronic dipole moment: 19 1.097640e-01 5.235298e-02 4.580157e-02 1.299490e-01 2.789923e-01 1.330680e-01 1.164160e-01 3.302975e-01 > Electronic dipole moment: 20 -2.631920e-02 6.303387e-02 6.439279e-02 9.387439e-02 -6.689675e-02 1.602161e-01 1.636702e-01 2.386049e-01 > Electronic dipole moment: 21 -2.271448e-02 1.800966e-02 8.864731e-02 9.326650e-02 -5.773445e-02 4.577599e-02 2.253190e-01 2.370599e-01 > Electronic dipole moment: 22 -1.371898e-01 -2.486414e-02 9.427450e-02 1.683061e-01 -3.487019e-01 -6.319836e-02 2.396219e-01 4.277916e-01 > Electronic dipole moment: 23 1.278629e-01 2.062061e-02 5.708210e-02 1.415362e-01 3.249951e-01 5.241238e-02 1.450883e-01 3.597492e-01 > Electronic dipole moment: 24 -1.043925e-01 -3.300003e-02 4.874143e-02 1.198437e-01 -2.653393e-01 -8.387772e-02 1.238884e-01 3.046125e-01 > Electronic dipole moment: 25 -2.568185e-02 -2.940367e-02 5.121637e-02 6.439914e-02 -6.527675e-02 -7.473669e-02 1.301790e-01 1.636863e-01 > Electronic dipole moment: 26 -4.712234e-02 -4.340722e-02 9.088096e-02 1.111937e-01 -1.197731e-01 -1.103302e-01 2.309964e-01 2.826264e-01 > Electronic dipole moment: 27 4.472407e-02 -5.417902e-02 1.207540e-01 1.397038e-01 1.136773e-01 -1.377094e-01 3.069262e-01 3.550917e-01 > Electronic dipole moment: 28 -1.397458e-03 1.397251e-01 7.223277e-02 1.572979e-01 -3.551986e-03 3.551458e-01 1.835974e-01 3.998115e-01 > Electronic dipole moment: 29 1.179436e-01 1.765850e-01 5.532425e-02 2.194396e-01 2.997828e-01 4.488343e-01 1.406203e-01 5.577598e-01 > Electronic dipole moment: 30 1.363960e-02 5.857323e-02 7.163212e-02 9.353086e-02 3.466841e-02 1.488783e-01 1.820707e-01 2.377318e-01 > Electronic dipole moment: 31 -1.105931e-01 3.381622e-02 1.078209e-01 1.581130e-01 -2.810996e-01 8.595228e-02 2.740534e-01 4.018831e-01 > Electronic dipole moment: 32 6.986874e-02 6.875599e-02 7.733270e-02 1.248574e-01 1.775886e-01 1.747603e-01 1.965602e-01 3.173559e-01 > Electronic dipole moment: 33 7.237249e-02 5.848435e-02 5.780449e-02 1.095425e-01 1.839526e-01 1.486524e-01 1.469244e-01 2.784293e-01 > Electronic dipole moment: 34 -1.853610e-02 6.481284e-02 7.022536e-02 9.734420e-02 -4.711407e-02 1.647379e-01 1.784951e-01 2.474243e-01 > Electronic dipole moment: 35 6.283549e-02 7.399967e-02 5.959115e-02 1.139094e-01 1.597119e-01 1.880884e-01 1.514656e-01 2.895289e-01 > Electronic dipole moment: 36 4.177568e-02 9.831869e-03 8.436618e-02 9.465477e-02 1.061832e-01 2.499012e-02 2.144375e-01 2.405885e-01 > Electronic dipole moment: 37 -3.422754e-02 -2.486953e-02 3.537324e-02 5.514784e-02 -8.699775e-02 -6.321205e-02 8.990984e-02 1.401719e-01 > Electronic dipole moment: 38 -7.465642e-03 -7.681763e-02 1.814948e-01 1.972234e-01 -1.897577e-02 -1.952510e-01 4.613140e-01 5.012919e-01 > Electronic dipole moment: 39 1.226818e-01 2.267178e-01 7.656743e-02 2.689133e-01 3.118260e-01 5.762593e-01 1.946150e-01 6.835095e-01 > Electronic dipole moment: 40 1.276522e-01 6.980703e-02 8.319608e-02 1.675998e-01 3.244595e-01 1.774318e-01 2.114634e-01 4.259962e-01 > Electronic dipole moment: 41 -2.478883e-02 8.225842e-02 9.952836e-02 1.314794e-01 -6.300694e-02 2.090801e-01 2.529759e-01 3.341873e-01 > Electronic dipole moment: 42 -2.846151e-03 6.167428e-02 1.210950e-01 1.359258e-01 -7.234195e-03 1.567604e-01 3.077929e-01 3.454890e-01 > Electronic dipole moment: 43 -4.841281e-03 -3.006504e-02 9.987166e-02 1.044112e-01 -1.230531e-02 -7.641771e-02 2.538485e-01 2.653868e-01 > Electronic dipole moment: 44 -5.976939e-02 -6.526147e-02 3.177199e-02 9.402606e-02 -1.519187e-01 -1.658782e-01 8.075637e-02 2.389905e-01 > Electronic dipole moment: 45 -2.651250e-02 -1.029886e-01 1.654650e-01 1.966932e-01 -6.738806e-02 -2.617710e-01 4.205701e-01 4.999444e-01 > Electronic dipole moment: 46 9.612025e-02 1.838337e-01 7.502448e-02 2.205960e-01 2.443134e-01 4.672586e-01 1.906932e-01 5.606992e-01 > Electronic dipole moment: 47 -2.907456e-02 3.231534e-03 1.180850e-01 1.216546e-01 -7.390018e-02 8.213743e-03 3.001423e-01 3.092153e-01 > Electronic dipole moment: 48 1.225313e-01 2.966408e-02 7.676601e-02 1.476038e-01 3.114435e-01 7.539859e-02 1.951198e-01 3.751716e-01 > Electronic dipole moment: 49 -5.768682e-02 4.298500e-02 9.689958e-02 1.206856e-01 -1.466253e-01 1.092570e-01 2.462942e-01 3.067522e-01 < Transition dipole moment: 0 -> 1 -1.034246e-01 -1.177511e-01 -8.204567e-02 1.768996e-01 -2.628791e-01 -2.992935e-01 -2.085393e-01 4.496339e-01 < Transition dipole moment: 0 -> 2 -1.144361e-01 -2.859516e-01 -1.321022e+00 1.356453e+00 -2.908676e-01 -7.268165e-01 -3.357704e+00 3.447759e+00 < Transition dipole moment: 0 -> 3 1.538229e-01 1.299995e+00 -2.699943e-01 1.336617e+00 3.909789e-01 3.304259e+00 -6.862571e-01 3.397343e+00 < Transition dipole moment: 0 -> 4 6.400098e-03 -6.329902e-02 2.015093e-01 2.113143e-01 1.626743e-02 -1.608901e-01 5.121857e-01 5.371075e-01 < Transition dipole moment: 0 -> 5 -6.361793e-02 -7.340469e-02 -1.499964e-01 1.787020e-01 -1.617007e-01 -1.865762e-01 -3.812530e-01 4.542154e-01 < Transition dipole moment: 0 -> 6 1.309307e-02 -5.038114e-02 6.409666e-02 8.257160e-02 3.327927e-02 -1.280561e-01 1.629175e-01 2.098761e-01 < Transition dipole moment: 0 -> 7 -3.831442e-02 -3.424918e-02 1.444767e-01 1.533445e-01 -9.738556e-02 -8.705275e-02 3.672233e-01 3.897628e-01 < Transition dipole moment: 0 -> 8 1.533597e+00 -2.860780e-01 -1.516621e-01 1.567406e+00 3.898015e+00 -7.271379e-01 -3.854867e-01 3.983949e+00 < Transition dipole moment: 0 -> 9 -1.600855e-01 -1.226757e-01 -6.811610e-01 7.103922e-01 -4.068968e-01 -3.118105e-01 -1.731339e+00 1.805637e+00 < Transition dipole moment: 0 -> 10 -1.625732e-01 -5.944126e-01 1.158167e-01 6.270326e-01 -4.132199e-01 -1.510846e+00 2.943766e-01 1.593758e+00 < Transition dipole moment: 0 -> 11 7.031408e-02 1.743859e-01 -6.266556e-02 1.981956e-01 1.787206e-01 4.432449e-01 -1.592800e-01 5.037630e-01 < Transition dipole moment: 0 -> 12 -5.956327e-02 -6.323369e-02 -2.018340e-01 2.197345e-01 -1.513948e-01 -1.607240e-01 -5.130109e-01 5.585095e-01 < Transition dipole moment: 0 -> 13 9.656737e-03 -2.847190e-02 7.011119e-02 7.628552e-02 2.454498e-02 -7.236837e-02 1.782049e-01 1.938985e-01 < Transition dipole moment: 0 -> 14 6.297123e-03 1.796989e-02 -5.205520e-03 1.974001e-02 1.600569e-02 4.567491e-02 -1.323112e-02 5.017411e-02 < Transition dipole moment: 0 -> 15 -9.645541e-04 1.844958e-03 -9.713889e-03 9.934479e-03 -2.451652e-03 4.689415e-03 -2.469025e-02 2.525093e-02 < Transition dipole moment: 0 -> 16 2.789934e-02 -1.365983e-01 -5.869222e-01 6.032538e-01 7.091307e-02 -3.471982e-01 -1.491808e+00 1.533319e+00 < Transition dipole moment: 0 -> 17 3.523866e-03 -6.499421e-01 1.489922e-01 6.668101e-01 8.956777e-03 -1.651988e+00 3.787005e-01 1.694863e+00 < Transition dipole moment: 0 -> 18 -1.810084e-02 9.776992e-03 -3.441226e-03 2.085838e-02 -4.600775e-02 2.485064e-02 -8.746726e-03 5.301672e-02 < Transition dipole moment: 0 -> 19 -8.241570e-02 -3.147858e-02 6.996568e-02 1.125986e-01 -2.094799e-01 -8.001059e-02 1.778351e-01 2.861972e-01 < Transition dipole moment: 0 -> 20 4.898089e-03 5.743028e-02 -1.082991e-02 5.864738e-02 1.244970e-02 1.459733e-01 -2.752689e-02 1.490668e-01 < Transition dipole moment: 0 -> 21 3.924934e-01 7.892660e-02 6.550142e-02 4.056734e-01 9.976188e-01 2.006115e-01 1.664880e-01 1.031119e+00 < Transition dipole moment: 0 -> 22 -2.658082e-02 7.891303e-03 -5.062098e-04 2.773209e-02 -6.756171e-02 2.005770e-02 -1.286657e-03 7.048795e-02 < Transition dipole moment: 0 -> 23 -2.809889e-02 -4.106212e-04 9.946012e-03 2.981006e-02 -7.142028e-02 -1.043695e-03 2.528025e-02 7.576963e-02 < Transition dipole moment: 0 -> 24 -3.642107e-05 -1.572251e-02 -1.297820e-01 1.307308e-01 -9.257315e-05 -3.996264e-02 -3.298729e-01 3.322847e-01 < Transition dipole moment: 0 -> 25 1.449327e-03 -5.168553e-02 1.205186e-01 1.311421e-01 3.683824e-03 -1.313715e-01 3.063279e-01 3.333299e-01 < Transition dipole moment: 0 -> 26 9.428948e-03 -1.079166e-01 -1.177407e-01 1.599930e-01 2.396600e-02 -2.742966e-01 -2.992671e-01 4.066618e-01 < Transition dipole moment: 0 -> 27 7.900952e-03 7.883630e-02 2.508969e-02 8.310884e-02 2.008222e-02 2.003819e-01 6.377165e-02 2.112417e-01 < Transition dipole moment: 0 -> 28 -5.405092e-02 2.602982e-01 6.900413e-01 7.394820e-01 -1.373838e-01 6.616122e-01 1.753910e+00 1.879576e+00 < Transition dipole moment: 0 -> 29 -4.382705e-02 5.756878e-01 -2.585906e-01 6.326187e-01 -1.113973e-01 1.463253e+00 -6.572720e-01 1.607957e+00 < Transition dipole moment: 0 -> 30 -1.513147e-01 -2.063637e-01 -1.645781e-01 3.042500e-01 -3.846037e-01 -5.245244e-01 -4.183159e-01 7.733266e-01 < Transition dipole moment: 0 -> 31 -1.132424e-02 -3.917168e-03 1.013536e-01 1.020595e-01 -2.878335e-02 -9.956449e-03 2.576153e-01 2.594094e-01 < Transition dipole moment: 0 -> 32 -6.306360e-03 -8.894748e-04 4.654374e-02 4.697746e-02 -1.602917e-02 -2.260820e-03 1.183024e-01 1.194048e-01 < Transition dipole moment: 0 -> 33 -9.292644e-03 -1.883291e-01 1.238983e-01 2.256214e-01 -2.361955e-02 -4.786849e-01 3.149182e-01 5.734724e-01 < Transition dipole moment: 0 -> 34 1.972912e-02 3.507856e-01 -6.355776e-02 3.570426e-01 5.014643e-02 8.916084e-01 -1.615477e-01 9.075119e-01 < Transition dipole moment: 0 -> 35 -3.410345e-03 -3.217028e-02 -2.528014e-01 2.548630e-01 -8.668233e-03 -8.176871e-02 -6.425573e-01 6.477972e-01 < Transition dipole moment: 0 -> 36 -5.031876e-02 -4.508037e-03 -1.050846e-03 5.053123e-02 -1.278976e-01 -1.145829e-02 -2.670986e-03 1.284376e-01 < Transition dipole moment: 0 -> 37 -2.507290e-02 1.623207e-03 3.874647e-03 2.542239e-02 -6.372897e-02 4.125782e-03 9.848373e-03 6.461729e-02 < Transition dipole moment: 0 -> 38 6.011935e-02 7.090157e-03 -1.865881e-03 6.056475e-02 1.528082e-01 1.802138e-02 -4.742599e-03 1.539403e-01 < Transition dipole moment: 0 -> 39 1.075702e+00 -3.519867e-02 -1.317100e-02 1.076358e+00 2.734162e+00 -8.946611e-02 -3.347736e-02 2.735830e+00 < Transition dipole moment: 0 -> 40 -9.427517e-02 -3.293323e-03 -1.035313e-02 9.489911e-02 -2.396236e-01 -8.370795e-03 -2.631502e-02 2.412095e-01 < Transition dipole moment: 0 -> 41 7.636499e-02 -1.492923e-03 8.921621e-04 7.638479e-02 1.941005e-01 -3.794633e-03 2.267650e-03 1.941508e-01 < Transition dipole moment: 0 -> 42 -7.221378e-02 1.047948e-02 4.842015e-03 7.313067e-02 -1.835492e-01 2.663618e-02 1.230718e-02 1.858797e-01 < Transition dipole moment: 0 -> 43 1.038502e+00 -1.397401e-02 6.497921e-03 1.038617e+00 2.639610e+00 -3.551840e-02 1.651607e-02 2.639900e+00 < Transition dipole moment: 0 -> 44 -1.293768e-01 -7.684017e-02 -2.331096e-01 2.774578e-01 -3.288431e-01 -1.953083e-01 -5.925056e-01 7.052276e-01 < Transition dipole moment: 0 -> 45 -1.215259e-01 -2.027882e-01 6.893499e-02 2.462592e-01 -3.088880e-01 -5.154362e-01 1.752153e-01 6.259287e-01 < Transition dipole moment: 0 -> 46 4.452928e-02 -1.281350e-02 -2.002373e-02 5.047764e-02 1.131822e-01 -3.256868e-02 -5.089525e-02 1.283014e-01 < Transition dipole moment: 0 -> 47 -7.686087e-01 4.122989e-02 1.429970e-02 7.698466e-01 -1.953609e+00 1.047960e-01 3.634622e-02 1.956755e+00 < Transition dipole moment: 0 -> 48 -1.798839e-01 1.300198e-02 2.432364e-02 1.819860e-01 -4.572194e-01 3.304775e-02 6.182454e-02 4.625624e-01 < Transition dipole moment: 0 -> 49 3.194130e-03 1.682363e-02 -5.440502e-03 1.796764e-02 8.118670e-03 4.276142e-02 -1.382838e-02 4.566920e-02 > Transition dipole moment: 0 -> 1 -1.015823e-01 -5.053699e-02 -1.363519e-01 1.773831e-01 -2.581964e-01 -1.284522e-01 -3.465720e-01 4.508630e-01 > Transition dipole moment: 0 -> 2 1.104689e-01 2.956259e-01 1.269418e+00 1.308060e+00 2.807840e-01 7.514064e-01 3.226540e+00 3.324758e+00 > Transition dipole moment: 0 -> 3 9.155489e-02 1.306033e+00 -2.525945e-01 1.333382e+00 2.327094e-01 3.319605e+00 -6.420313e-01 3.389120e+00 > Transition dipole moment: 0 -> 4 2.448528e-02 3.730352e-02 2.386826e-01 2.428177e-01 6.223539e-02 9.481611e-02 6.066707e-01 6.171812e-01 > Transition dipole moment: 0 -> 5 -5.776656e-02 -1.810985e-01 -8.179097e-02 2.069382e-01 -1.468280e-01 -4.603066e-01 -2.078920e-01 5.259845e-01 > Transition dipole moment: 0 -> 6 -1.982215e-02 -1.156716e-01 8.624940e-02 1.456427e-01 -5.038289e-02 -2.940078e-01 2.192242e-01 3.701868e-01 > Transition dipole moment: 0 -> 7 7.858284e-02 1.190337e-02 -1.660509e-01 1.840920e-01 1.997377e-01 3.025534e-02 -4.220593e-01 4.679152e-01 > Transition dipole moment: 0 -> 8 1.550147e+00 -2.516579e-01 -1.282896e-01 1.575673e+00 3.940081e+00 -6.396507e-01 -3.260797e-01 4.004961e+00 > Transition dipole moment: 0 -> 9 -1.536833e-01 -1.067670e-01 -6.793645e-01 7.046658e-01 -3.906240e-01 -2.713747e-01 -1.726773e+00 1.791082e+00 > Transition dipole moment: 0 -> 10 1.366840e-01 6.442554e-01 -8.995371e-02 6.647099e-01 3.474161e-01 1.637534e+00 -2.286396e-01 1.689524e+00 > Transition dipole moment: 0 -> 11 -2.349843e-02 1.279076e-02 -1.310249e-01 1.337285e-01 -5.972706e-02 3.251088e-02 -3.330321e-01 3.399039e-01 > Transition dipole moment: 0 -> 12 3.974013e-02 1.103798e-02 1.699523e-01 1.748854e-01 1.010093e-01 2.805574e-02 4.319757e-01 4.445144e-01 > Transition dipole moment: 0 -> 13 -1.277635e-02 9.544883e-03 -6.657176e-02 6.845538e-02 -3.247426e-02 2.426068e-02 -1.692086e-01 1.739962e-01 > Transition dipole moment: 0 -> 14 -6.080371e-03 2.319252e-02 -5.479373e-05 2.397638e-02 -1.545476e-02 5.894952e-02 -1.392718e-04 6.094190e-02 > Transition dipole moment: 0 -> 15 -5.920418e-03 -9.060728e-03 2.493178e-02 2.717981e-02 -1.504821e-02 -2.303008e-02 6.337028e-02 6.908419e-02 > Transition dipole moment: 0 -> 16 2.753871e-02 -1.822648e-01 -5.593859e-01 5.889749e-01 6.999644e-02 -4.632710e-01 -1.421817e+00 1.497025e+00 > Transition dipole moment: 0 -> 17 -5.192124e-02 -6.293651e-01 1.671271e-01 6.532440e-01 -1.319706e-01 -1.599687e+00 4.247948e-01 1.660381e+00 > Transition dipole moment: 0 -> 18 -1.007125e-02 1.051151e-01 2.884070e-02 1.094641e-01 -2.559858e-02 2.671759e-01 7.330577e-02 2.782301e-01 > Transition dipole moment: 0 -> 19 3.831247e-02 5.960640e-02 -9.617228e-02 1.194566e-01 9.738060e-02 1.515044e-01 -2.444456e-01 3.036284e-01 > Transition dipole moment: 0 -> 20 9.789496e-03 -7.071196e-02 -4.734405e-03 7.154321e-02 2.488242e-02 -1.797319e-01 -1.203366e-02 1.818447e-01 > Transition dipole moment: 0 -> 21 3.787113e-01 2.958033e-02 6.730971e-02 3.857821e-01 9.625882e-01 7.518572e-02 1.710842e-01 9.805604e-01 > Transition dipole moment: 0 -> 22 -1.921130e-02 2.152690e-03 -2.585259e-03 1.950363e-02 -4.883027e-02 5.471593e-03 -6.571074e-03 4.957330e-02 > Transition dipole moment: 0 -> 23 -3.103851e-02 6.947779e-03 7.140421e-03 3.259826e-02 -7.889205e-02 1.765950e-02 1.814914e-02 8.285653e-02 > Transition dipole moment: 0 -> 24 -6.738571e-03 2.941170e-03 -4.575122e-02 4.633825e-02 -1.712774e-02 7.475709e-03 -1.162880e-01 1.177801e-01 > Transition dipole moment: 0 -> 25 -2.685723e-03 3.653116e-02 -1.143968e-01 1.201181e-01 -6.826429e-03 9.285297e-02 -2.907677e-01 3.053099e-01 > Transition dipole moment: 0 -> 26 -2.090456e-03 -8.245257e-03 -2.273574e-02 2.427484e-02 -5.313409e-03 -2.095736e-02 -5.778849e-02 6.170050e-02 > Transition dipole moment: 0 -> 27 1.272399e-02 1.234425e-01 -1.163419e-02 1.246408e-01 3.234115e-02 3.137597e-01 -2.957117e-02 3.168053e-01 > Transition dipole moment: 0 -> 28 -6.057548e-02 2.862717e-01 6.598247e-01 7.217960e-01 -1.539676e-01 7.276302e-01 1.677107e+00 1.834623e+00 > Transition dipole moment: 0 -> 29 -2.025788e-02 6.199508e-01 -2.194068e-01 6.579428e-01 -5.149039e-02 1.575758e+00 -5.576765e-01 1.672324e+00 > Transition dipole moment: 0 -> 30 1.514709e-01 1.091003e-01 1.674088e-01 2.507429e-01 3.850006e-01 2.773054e-01 4.255109e-01 6.373251e-01 > Transition dipole moment: 0 -> 31 2.635439e-02 1.122502e-01 1.616540e-01 1.985616e-01 6.698618e-02 2.853117e-01 4.108837e-01 5.046933e-01 > Transition dipole moment: 0 -> 32 2.766268e-02 -8.511608e-03 5.439821e-02 6.161848e-02 7.031153e-02 -2.163435e-02 1.382665e-01 1.566186e-01 > Transition dipole moment: 0 -> 33 -6.992926e-04 1.968261e-01 -5.626380e-02 2.047111e-01 -1.777425e-03 5.002821e-01 -1.430083e-01 5.203237e-01 > Transition dipole moment: 0 -> 34 -3.581892e-03 -2.396586e-01 2.415521e-01 3.402889e-01 -9.104262e-03 -6.091516e-01 6.139644e-01 8.649282e-01 > Transition dipole moment: 0 -> 35 -1.374723e-02 -1.336814e-01 -1.895831e-01 2.323821e-01 -3.494199e-02 -3.397844e-01 -4.818722e-01 5.906566e-01 > Transition dipole moment: 0 -> 36 -6.724707e-03 -6.973590e-03 -6.652965e-03 1.175222e-02 -1.709250e-02 -1.772510e-02 -1.691015e-02 2.987116e-02 > Transition dipole moment: 0 -> 37 4.852899e-02 -2.304219e-03 -9.655527e-04 4.859326e-02 1.233484e-01 -5.856741e-03 -2.454191e-03 1.235118e-01 > Transition dipole moment: 0 -> 38 8.518143e-02 4.650482e-03 -3.696320e-03 8.538832e-02 2.165096e-01 1.182035e-02 -9.395111e-03 2.170355e-01 > Transition dipole moment: 0 -> 39 1.097857e+00 -1.845400e-02 -1.398205e-02 1.098101e+00 2.790475e+00 -4.690539e-02 -3.553882e-02 2.791096e+00 > Transition dipole moment: 0 -> 40 1.274672e-01 -8.655161e-04 8.601572e-03 1.277600e-01 3.239893e-01 -2.199923e-03 2.186302e-02 3.247336e-01 > Transition dipole moment: 0 -> 41 1.049263e-03 1.023684e-03 6.788022e-04 1.615442e-03 2.666961e-03 2.601945e-03 1.725343e-03 4.106045e-03 > Transition dipole moment: 0 -> 42 -1.376812e-02 1.485292e-02 5.253757e-03 2.092301e-02 -3.499509e-02 3.775237e-02 1.335372e-02 5.318100e-02 > Transition dipole moment: 0 -> 43 1.048422e+00 -1.716809e-02 8.215485e-03 1.048595e+00 2.664825e+00 -4.363694e-02 2.088168e-02 2.665264e+00 > Transition dipole moment: 0 -> 44 -1.246151e-01 -9.300806e-02 -2.123816e-01 2.632211e-01 -3.167400e-01 -2.364030e-01 -5.398203e-01 6.690415e-01 > Transition dipole moment: 0 -> 45 -4.279429e-02 -2.005137e-01 7.093714e-02 2.169543e-01 -1.087723e-01 -5.096552e-01 1.803043e-01 5.514430e-01 > Transition dipole moment: 0 -> 46 3.817011e-02 3.937423e-03 -2.953261e-03 3.848613e-02 9.701877e-02 1.000793e-02 -7.506441e-03 9.782202e-02 > Transition dipole moment: 0 -> 47 -7.970971e-01 1.820507e-02 1.929764e-02 7.975384e-01 -2.026019e+00 4.627267e-02 4.904973e-02 2.027141e+00 > Transition dipole moment: 0 -> 48 8.642658e-02 -7.753807e-03 -3.044423e-02 9.195937e-02 2.196745e-01 -1.970821e-02 -7.738152e-02 2.337375e-01 > Transition dipole moment: 0 -> 49 -7.991348e-03 -2.423648e-02 5.540673e-03 2.611451e-02 -2.031198e-02 -6.160300e-02 1.408299e-02 6.637648e-02 < Core repulsion: 2.186739e+01 5.950468e+02 > Core repulsion: 2.191136e+01 5.962433e+02 < (inc. core rep.): -1.185610e+01 -3.226235e+02 > (inc. core rep.): -1.185624e+01 -3.226272e+02 < Atom coordinates: 0 C 6.664489e-04 4.073717e-02 -2.090165e-03 3.526696e-04 2.155718e-02 -1.106068e-03 < Atom coordinates: 1 C 2.823539e+00 -2.540325e-02 1.689287e-03 1.494153e+00 -1.344282e-02 8.939322e-04 < Atom coordinates: 2 H -6.607377e-01 1.970337e+00 -2.004391e-04 -3.496473e-01 1.042657e+00 -1.060678e-04 < Atom coordinates: 3 H -6.949418e-01 -9.806598e-01 -1.740638e+00 -3.677473e-01 -5.189428e-01 -9.211061e-01 < Atom coordinates: 4 H -6.985322e-01 -9.812267e-01 1.701687e+00 -3.696473e-01 -5.192428e-01 9.004939e-01 < Atom coordinates: 5 H 3.513264e+00 9.010512e-01 -1.693724e+00 1.859139e+00 4.768157e-01 -8.962799e-01 < Atom coordinates: 6 H 3.425964e+00 9.898974e-01 1.769490e+00 1.812942e+00 5.238311e-01 9.363737e-01 < Atom coordinates: 7 H 3.515557e+00 -1.962562e+00 -2.090165e-03 1.860353e+00 -1.038543e+00 -1.106068e-03 > Atom coordinates: 0 C -6.105252e-04 4.187954e-02 2.455084e-03 -3.230760e-04 2.216170e-02 1.299175e-03 > Atom coordinates: 1 C 2.822262e+00 -2.426088e-02 6.234537e-03 1.493477e+00 -1.283830e-02 3.299175e-03 > Atom coordinates: 2 H -6.620147e-01 1.971479e+00 4.344811e-03 -3.503231e-01 1.043262e+00 2.299175e-03 > Atom coordinates: 3 H -6.962187e-01 -9.795175e-01 -1.736093e+00 -3.684231e-01 -5.183383e-01 -9.187008e-01 > Atom coordinates: 4 H -7.184275e-01 -9.915736e-01 1.623772e+00 -3.801755e-01 -5.247181e-01 8.592630e-01 > Atom coordinates: 5 H 3.495453e+00 8.998028e-01 -1.664156e+00 1.849714e+00 4.761551e-01 -8.806333e-01 > Atom coordinates: 6 H 3.457588e+00 9.943015e-01 1.722106e+00 1.829677e+00 5.261617e-01 9.112992e-01 > Atom coordinates: 7 H 3.554637e+00 -1.984890e+00 -2.381168e-02 1.881033e+00 -1.050359e+00 -1.260060e-02 < Transition Rate: 0.600000 > Transition Rate: 0.800000 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_directCIS_singlet_MC.in > temp.dat command: diff c2h6_pm3_directCIS_singlet_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > ------------------------------------------------ ---------- Test of PM3/PDDG/RPMD ------------- ------------------------------------------------ >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 5.540741e-10 1.507724e-08 > Error 5.539889e-10 1.507492e-08 < Error 2.215110e-09 6.027669e-08 > Error 2.215096e-09 6.027630e-08 < Error 4.979285e-09 1.354943e-07 > Error 4.979235e-09 1.354930e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.840047e-09 2.405518e-07 < Error 1.378834e-08 3.752030e-07 > Error 1.378834e-08 3.752028e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.297916e+00 -3.531838e+01 < Energy of MO: 1 occ -8.489241e-01 -2.310059e+01 < Energy of MO: 2 occ -5.686037e-01 -1.547262e+01 < Energy of MO: 3 occ -5.624455e-01 -1.530504e+01 < Energy of MO: 4 occ -5.002641e-01 -1.361299e+01 < Energy of MO: 5 occ -4.383584e-01 -1.192843e+01 < Energy of MO: 6 occ -4.311923e-01 -1.173343e+01 < Energy of MO: 7 unocc 1.409516e-01 3.835518e+00 < Energy of MO: 8 unocc 1.510600e-01 4.110584e+00 < Energy of MO: 9 unocc 1.612496e-01 4.387859e+00 < Energy of MO: 10 unocc 1.661443e-01 4.521053e+00 < Energy of MO: 11 unocc 1.796342e-01 4.888136e+00 < Energy of MO: 12 unocc 1.902070e-01 5.175837e+00 < Energy of MO: 13 unocc 1.967713e-01 5.354462e+00 > Energy of MO: 0 occ -1.297914e+00 -3.531832e+01 > Energy of MO: 1 occ -8.489247e-01 -2.310060e+01 > Energy of MO: 2 occ -5.686023e-01 -1.547258e+01 > Energy of MO: 3 occ -5.624446e-01 -1.530502e+01 > Energy of MO: 4 occ -5.002652e-01 -1.361302e+01 > Energy of MO: 5 occ -4.383577e-01 -1.192842e+01 > Energy of MO: 6 occ -4.311919e-01 -1.173342e+01 > Energy of MO: 7 unocc 1.409511e-01 3.835505e+00 > Energy of MO: 8 unocc 1.510602e-01 4.110589e+00 > Energy of MO: 9 unocc 1.612492e-01 4.387850e+00 > Energy of MO: 10 unocc 1.661435e-01 4.521031e+00 > Energy of MO: 11 unocc 1.796349e-01 4.888152e+00 > Energy of MO: 12 unocc 1.902068e-01 5.175831e+00 > Energy of MO: 13 unocc 1.967708e-01 5.354448e+00 < Core repulsion energy: 2.186919e+01 5.950958e+02 > Core repulsion energy: 2.186916e+01 5.950950e+02 < Total Dipole moment(SCF): -1.766411e-02 -3.213543e-02 -9.720737e-03 3.793678e-02 -4.489770e-02 -8.168013e-02 -2.470765e-02 9.642570e-02 > Total Dipole moment(SCF): -1.766298e-02 -3.211910e-02 -9.729927e-03 3.792478e-02 -4.489482e-02 -8.163863e-02 -2.473101e-02 9.639519e-02 < Electronic Dipole moment(SCF): -4.170311e-03 -2.395647e-02 5.385718e-03 2.490602e-02 -1.059988e-02 -6.089129e-02 1.368913e-02 6.330481e-02 > Electronic Dipole moment(SCF): -4.169175e-03 -2.394015e-02 5.376528e-03 2.488814e-02 -1.059699e-02 -6.084979e-02 1.366577e-02 6.325936e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693770e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691445e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317255e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706718e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848973e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817805e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795928e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365473e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693759e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691430e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317238e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706647e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848934e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817769e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795862e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365439e-02 < Total Dipole moment(SCF): -1.909655e-02 -4.502045e-02 -1.173560e-02 5.029158e-02 -4.853861e-02 -1.144306e-01 -2.982892e-02 1.278285e-01 > Total Dipole moment(SCF): -1.909655e-02 -4.502044e-02 -1.173558e-02 5.029157e-02 -4.853860e-02 -1.144306e-01 -2.982887e-02 1.278284e-01 < Electronic Dipole moment(SCF): 2.306851e-02 -4.494290e-02 7.556060e-03 5.107950e-02 5.863431e-02 -1.142335e-01 1.920559e-02 1.298312e-01 > Electronic Dipole moment(SCF): 2.306847e-02 -4.494289e-02 7.556078e-03 5.107947e-02 5.863421e-02 -1.142335e-01 1.920564e-02 1.298311e-01 < Core Dipole moment: -4.216506e-02 -7.754062e-05 -1.929166e-02 4.636881e-02 -1.071729e-01 -1.970886e-04 -4.903451e-02 1.178578e-01 > Core Dipole moment: -4.216502e-02 -7.754062e-05 -1.929166e-02 4.636877e-02 -1.071728e-01 -1.970886e-04 -4.903451e-02 1.178577e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686158e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686159e-01 < Energy of MO: 1 occ -8.495162e-01 -2.311670e+01 > Energy of MO: 1 occ -8.495161e-01 -2.311670e+01 < Energy of MO: 4 occ -4.991814e-01 -1.358352e+01 > Energy of MO: 4 occ -4.991813e-01 -1.358352e+01 < Energy of MO: 7 unocc 1.405739e-01 3.825240e+00 > Energy of MO: 7 unocc 1.405738e-01 3.825240e+00 < Total Dipole moment(SCF): 7.715686e-04 -2.566267e-02 -2.257125e-02 3.418522e-02 1.961132e-03 -6.522802e-02 -5.737041e-02 8.689019e-02 > Total Dipole moment(SCF): 7.707076e-04 -2.566303e-02 -2.257162e-02 3.418571e-02 1.958944e-03 -6.522892e-02 -5.737133e-02 8.689143e-02 < Electronic Dipole moment(SCF): 2.156984e-02 -2.167186e-03 1.174642e-02 2.465630e-02 5.482508e-02 -5.508438e-03 2.985643e-02 6.267008e-02 > Electronic Dipole moment(SCF): 2.156898e-02 -2.167540e-03 1.174667e-02 2.465570e-02 5.482289e-02 -5.509338e-03 2.985706e-02 6.266854e-02 < Core Dipole moment: -2.079827e-02 -2.349549e-02 -3.431767e-02 4.650063e-02 -5.286395e-02 -5.971958e-02 -8.722684e-02 1.181928e-01 > Core Dipole moment: -2.079827e-02 -2.349549e-02 -3.431828e-02 4.650108e-02 -5.286395e-02 -5.971958e-02 -8.722840e-02 1.181940e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325638e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632252e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864583e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864744e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325637e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632253e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864585e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864743e-02 < Beads kinetic 3.885185e-06 1.057221e-04 < Beads harmonic 5.252146e-05 1.429193e-03 > Beads kinetic 1.105025e-05 3.006951e-04 > Beads harmonic 5.251492e-05 1.429015e-03 < Total -3.689664e+01 -1.004017e+03 < Error 5.540741e-10 1.507724e-08 > Total -3.689663e+01 -1.004016e+03 > Error -6.752533e-06 -1.837472e-04 < Energy of MO: 0 occ -1.297920e+00 -3.531848e+01 < Energy of MO: 1 occ -8.489313e-01 -2.310078e+01 < Energy of MO: 2 occ -5.686017e-01 -1.547256e+01 < Energy of MO: 3 occ -5.624482e-01 -1.530512e+01 < Energy of MO: 4 occ -5.002659e-01 -1.361304e+01 < Energy of MO: 5 occ -4.383580e-01 -1.192842e+01 < Energy of MO: 6 occ -4.311965e-01 -1.173355e+01 < Energy of MO: 7 unocc 1.409517e-01 3.835521e+00 < Energy of MO: 8 unocc 1.510633e-01 4.110675e+00 < Energy of MO: 9 unocc 1.612544e-01 4.387990e+00 < Energy of MO: 10 unocc 1.661446e-01 4.521061e+00 < Energy of MO: 11 unocc 1.796340e-01 4.888128e+00 < Energy of MO: 12 unocc 1.902111e-01 5.175948e+00 < Energy of MO: 13 unocc 1.967696e-01 5.354415e+00 > Energy of MO: 0 occ -1.297900e+00 -3.531794e+01 > Energy of MO: 1 occ -8.489268e-01 -2.310066e+01 > Energy of MO: 2 occ -5.685907e-01 -1.547226e+01 > Energy of MO: 3 occ -5.624428e-01 -1.530497e+01 > Energy of MO: 4 occ -5.002694e-01 -1.361313e+01 > Energy of MO: 5 occ -4.383509e-01 -1.192823e+01 > Energy of MO: 6 occ -4.311930e-01 -1.173345e+01 > Energy of MO: 7 unocc 1.409482e-01 3.835428e+00 > Energy of MO: 8 unocc 1.510606e-01 4.110602e+00 > Energy of MO: 9 unocc 1.612506e-01 4.387887e+00 > Energy of MO: 10 unocc 1.661366e-01 4.520843e+00 > Energy of MO: 11 unocc 1.796367e-01 4.888202e+00 > Energy of MO: 12 unocc 1.902077e-01 5.175856e+00 > Energy of MO: 13 unocc 1.967655e-01 5.354305e+00 < Core repulsion energy: 2.186925e+01 5.950974e+02 > Core repulsion energy: 2.186898e+01 5.950901e+02 < Total Dipole moment(SCF): -1.764415e-02 -3.210655e-02 -9.709265e-03 3.790009e-02 -4.484698e-02 -8.160673e-02 -2.467850e-02 9.633243e-02 > Total Dipole moment(SCF): -1.745677e-02 -3.205178e-02 -9.833414e-03 3.779882e-02 -4.437069e-02 -8.146751e-02 -2.499405e-02 9.607505e-02 < Electronic Dipole moment(SCF): -4.154642e-03 -2.395297e-02 5.385650e-03 2.490002e-02 -1.056005e-02 -6.088238e-02 1.368896e-02 6.328955e-02 > Electronic Dipole moment(SCF): -3.967255e-03 -2.389818e-02 5.394512e-03 2.481860e-02 -1.008376e-02 -6.074314e-02 1.371149e-02 6.308261e-02 < Core Dipole moment: -1.348951e-02 -8.153583e-03 -1.509492e-02 2.182440e-02 -3.428693e-02 -2.072435e-02 -3.836746e-02 5.547210e-02 > Core Dipole moment: -1.348951e-02 -8.153591e-03 -1.522793e-02 2.191661e-02 -3.428693e-02 -2.072437e-02 -3.870554e-02 5.570647e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693751e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691417e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317111e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706721e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848915e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817747e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795882e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693695e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691362e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.317000e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706286e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848683e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817635e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796018e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364944e-02 < Total Dipole moment(SCF): -1.906220e-02 -4.498292e-02 -1.172084e-02 5.024151e-02 -4.845128e-02 -1.143352e-01 -2.979142e-02 1.277012e-01 > Total Dipole moment(SCF): -1.906219e-02 -4.498290e-02 -1.172081e-02 5.024148e-02 -4.845127e-02 -1.143352e-01 -2.979132e-02 1.277011e-01 < Electronic Dipole moment(SCF): 2.308527e-02 -4.493102e-02 7.555716e-03 5.107656e-02 5.867691e-02 -1.142033e-01 1.920472e-02 1.298237e-01 > Electronic Dipole moment(SCF): 2.308518e-02 -4.493100e-02 7.555753e-03 5.107651e-02 5.867669e-02 -1.142032e-01 1.920481e-02 1.298236e-01 < Core Dipole moment: -4.214747e-02 -5.190058e-05 -1.927656e-02 4.634649e-02 -1.071282e-01 -1.319182e-04 -4.899614e-02 1.178011e-01 > Core Dipole moment: -4.214737e-02 -5.190059e-05 -1.927656e-02 4.634641e-02 -1.071280e-01 -1.319182e-04 -4.899614e-02 1.178008e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216677e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751056e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216678e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751057e-02 < Energy of MO: 1 occ -8.495234e-01 -2.311689e+01 < Energy of MO: 2 occ -5.677312e-01 -1.544888e+01 > Energy of MO: 1 occ -8.495233e-01 -2.311689e+01 > Energy of MO: 2 occ -5.677312e-01 -1.544887e+01 < Energy of MO: 5 occ -4.386822e-01 -1.193725e+01 < Energy of MO: 6 occ -4.317583e-01 -1.174884e+01 > Energy of MO: 5 occ -4.386821e-01 -1.193724e+01 > Energy of MO: 6 occ -4.317583e-01 -1.174883e+01 < Energy of MO: 8 unocc 1.508306e-01 4.104343e+00 < Energy of MO: 9 unocc 1.615447e-01 4.395891e+00 > Energy of MO: 8 unocc 1.508306e-01 4.104341e+00 > Energy of MO: 9 unocc 1.615447e-01 4.395890e+00 < Core repulsion energy: 2.184282e+01 5.943780e+02 > Core repulsion energy: 2.184281e+01 5.943780e+02 < Total Dipole moment(SCF): 7.736333e-04 -2.563330e-02 -2.254057e-02 3.414297e-02 1.966380e-03 -6.515337e-02 -5.729243e-02 8.678278e-02 > Total Dipole moment(SCF): 7.718625e-04 -2.563401e-02 -2.254127e-02 3.414391e-02 1.961879e-03 -6.515516e-02 -5.729419e-02 8.678518e-02 < Electronic Dipole moment(SCF): 2.156748e-02 -2.170292e-03 1.174563e-02 2.465413e-02 5.481907e-02 -5.516334e-03 2.985441e-02 6.266455e-02 > Electronic Dipole moment(SCF): 2.156571e-02 -2.170934e-03 1.174616e-02 2.465289e-02 5.481457e-02 -5.517965e-03 2.985576e-02 6.266140e-02 < Core Dipole moment: -2.079384e-02 -2.346301e-02 -3.428620e-02 4.645902e-02 -5.285269e-02 -5.963704e-02 -8.714683e-02 1.180871e-01 > Core Dipole moment: -2.079384e-02 -2.346307e-02 -3.428742e-02 4.645995e-02 -5.285269e-02 -5.963719e-02 -8.714995e-02 1.180894e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696568e-01 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696567e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325496e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325493e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864518e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848737e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864521e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864674e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848738e-02 < Beads kinetic 1.553185e-05 4.226464e-04 < Beads harmonic 5.247868e-05 1.428029e-03 > Beads kinetic 2.134879e-04 5.809348e-03 > Beads harmonic 5.237906e-05 1.425318e-03 < Total -3.689664e+01 -1.004017e+03 < Error 2.215110e-09 6.027669e-08 > Total -3.689644e+01 -1.004011e+03 > Error -1.980557e-04 -5.389414e-03 < Energy of MO: 0 occ -1.297926e+00 -3.531865e+01 < Energy of MO: 1 occ -8.489434e-01 -2.310111e+01 < Energy of MO: 2 occ -5.685982e-01 -1.547247e+01 < Energy of MO: 3 occ -5.624527e-01 -1.530524e+01 < Energy of MO: 4 occ -5.002688e-01 -1.361312e+01 < Energy of MO: 5 occ -4.383574e-01 -1.192841e+01 < Energy of MO: 6 occ -4.312034e-01 -1.173374e+01 < Energy of MO: 7 unocc 1.409518e-01 3.835525e+00 < Energy of MO: 8 unocc 1.510689e-01 4.110827e+00 < Energy of MO: 9 unocc 1.612624e-01 4.388209e+00 < Energy of MO: 10 unocc 1.661451e-01 4.521075e+00 < Energy of MO: 11 unocc 1.796335e-01 4.888115e+00 < Energy of MO: 12 unocc 1.902178e-01 5.176132e+00 < Energy of MO: 13 unocc 1.967667e-01 5.354337e+00 > Energy of MO: 0 occ -1.297891e+00 -3.531769e+01 > Energy of MO: 1 occ -8.489336e-01 -2.310084e+01 > Energy of MO: 2 occ -5.685783e-01 -1.547193e+01 > Energy of MO: 3 occ -5.624452e-01 -1.530504e+01 > Energy of MO: 4 occ -5.002724e-01 -1.361321e+01 > Energy of MO: 5 occ -4.383448e-01 -1.192807e+01 > Energy of MO: 6 occ -4.311986e-01 -1.173360e+01 > Energy of MO: 7 unocc 1.409462e-01 3.835372e+00 > Energy of MO: 8 unocc 1.510632e-01 4.110671e+00 > Energy of MO: 9 unocc 1.612574e-01 4.388073e+00 > Energy of MO: 10 unocc 1.661303e-01 4.520672e+00 > Energy of MO: 11 unocc 1.796370e-01 4.888211e+00 > Energy of MO: 12 unocc 1.902121e-01 5.175977e+00 > Energy of MO: 13 unocc 1.967592e-01 5.354133e+00 < Core repulsion energy: 2.186935e+01 5.951001e+02 > Core repulsion energy: 2.186887e+01 5.950871e+02 < Total Dipole moment(SCF): -1.761090e-02 -3.205845e-02 -9.690154e-03 3.783896e-02 -4.476245e-02 -8.148446e-02 -2.462992e-02 9.617706e-02 > Total Dipole moment(SCF): -1.723281e-02 -3.194953e-02 -9.900676e-03 3.762666e-02 -4.380143e-02 -8.120762e-02 -2.516501e-02 9.563745e-02 < Electronic Dipole moment(SCF): -4.128532e-03 -2.394713e-02 5.385535e-03 2.489003e-02 -1.049368e-02 -6.086754e-02 1.368867e-02 6.326417e-02 > Electronic Dipole moment(SCF): -3.821628e-03 -2.383818e-02 5.440933e-03 2.474808e-02 -9.713612e-03 -6.059062e-02 1.382947e-02 6.290335e-02 < Core Dipole moment: -1.348237e-02 -8.111317e-03 -1.507569e-02 2.179092e-02 -3.426877e-02 -2.061691e-02 -3.831859e-02 5.538700e-02 > Core Dipole moment: -1.341118e-02 -8.111352e-03 -1.534161e-02 2.193214e-02 -3.408782e-02 -2.061701e-02 -3.899449e-02 5.574595e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693718e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691372e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316871e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706727e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848819e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817651e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795805e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.365026e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693620e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691325e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316856e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706061e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848598e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817490e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796070e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364367e-02 < Energy of MO: 0 occ -1.296730e+00 -3.528610e+01 < Energy of MO: 1 occ -8.482428e-01 -2.308205e+01 < Energy of MO: 2 occ -5.686210e-01 -1.547309e+01 < Energy of MO: 3 occ -5.620221e-01 -1.529352e+01 < Energy of MO: 4 occ -4.991904e-01 -1.358377e+01 < Energy of MO: 5 occ -4.385473e-01 -1.193357e+01 < Energy of MO: 6 occ -4.313957e-01 -1.173897e+01 < Energy of MO: 7 unocc 1.408121e-01 3.831723e+00 < Energy of MO: 8 unocc 1.506361e-01 4.099050e+00 < Energy of MO: 9 unocc 1.612687e-01 4.388380e+00 < Energy of MO: 10 unocc 1.663378e-01 4.526317e+00 < Energy of MO: 11 unocc 1.789309e-01 4.868995e+00 < Energy of MO: 12 unocc 1.900853e-01 5.172527e+00 < Energy of MO: 13 unocc 1.965797e-01 5.349250e+00 > Energy of MO: 0 occ -1.296731e+00 -3.528614e+01 > Energy of MO: 1 occ -8.482437e-01 -2.308207e+01 > Energy of MO: 2 occ -5.686203e-01 -1.547307e+01 > Energy of MO: 3 occ -5.620235e-01 -1.529356e+01 > Energy of MO: 4 occ -4.991906e-01 -1.358378e+01 > Energy of MO: 5 occ -4.385467e-01 -1.193356e+01 > Energy of MO: 6 occ -4.313969e-01 -1.173900e+01 > Energy of MO: 7 unocc 1.408123e-01 3.831727e+00 > Energy of MO: 8 unocc 1.506364e-01 4.099059e+00 > Energy of MO: 9 unocc 1.612697e-01 4.388406e+00 > Energy of MO: 10 unocc 1.663377e-01 4.526317e+00 > Energy of MO: 11 unocc 1.789309e-01 4.868996e+00 > Energy of MO: 12 unocc 1.900862e-01 5.172550e+00 > Energy of MO: 13 unocc 1.965794e-01 5.349240e+00 < Core repulsion energy: 2.185333e+01 5.946642e+02 > Core repulsion energy: 2.185335e+01 5.946646e+02 < Total Dipole moment(SCF): -1.900496e-02 -4.492042e-02 -1.169627e-02 5.015810e-02 -4.830579e-02 -1.141763e-01 -2.972895e-02 1.274892e-01 > Total Dipole moment(SCF): -1.898092e-02 -4.492337e-02 -1.171323e-02 5.015560e-02 -4.824470e-02 -1.141838e-01 -2.977206e-02 1.274829e-01 < Electronic Dipole moment(SCF): 2.311318e-02 -4.491123e-02 7.555141e-03 5.107169e-02 5.874787e-02 -1.141530e-01 1.920326e-02 1.298113e-01 > Electronic Dipole moment(SCF): 2.313851e-02 -4.494266e-02 7.538239e-03 5.110830e-02 5.881223e-02 -1.142329e-01 1.916030e-02 1.299044e-01 < Core Dipole moment: -4.211814e-02 -9.191710e-06 -1.925141e-02 4.630934e-02 -1.070537e-01 -2.336300e-05 -4.893220e-02 1.177066e-01 > Core Dipole moment: -4.211943e-02 1.928813e-05 -1.925147e-02 4.631054e-02 -1.070569e-01 4.902555e-05 -4.893235e-02 1.177097e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686087e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216486e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751051e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850464e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817779e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863612e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459603e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686084e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216324e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751180e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850454e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817793e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863610e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459602e-02 < Energy of MO: 0 occ -1.295749e+00 -3.525940e+01 < Energy of MO: 1 occ -8.495354e-01 -2.311722e+01 < Energy of MO: 2 occ -5.677282e-01 -1.544879e+01 < Energy of MO: 3 occ -5.618576e-01 -1.528904e+01 < Energy of MO: 4 occ -4.991872e-01 -1.358368e+01 < Energy of MO: 5 occ -4.386815e-01 -1.193723e+01 < Energy of MO: 6 occ -4.317651e-01 -1.174902e+01 < Energy of MO: 7 unocc 1.405744e-01 3.825256e+00 < Energy of MO: 8 unocc 1.508369e-01 4.104513e+00 < Energy of MO: 9 unocc 1.615523e-01 4.396097e+00 < Energy of MO: 10 unocc 1.660681e-01 4.518979e+00 < Energy of MO: 11 unocc 1.791977e-01 4.876257e+00 < Energy of MO: 12 unocc 1.901171e-01 5.173392e+00 < Energy of MO: 13 unocc 1.966303e-01 5.350625e+00 > Energy of MO: 0 occ -1.295751e+00 -3.525946e+01 > Energy of MO: 1 occ -8.495373e-01 -2.311727e+01 > Energy of MO: 2 occ -5.677309e-01 -1.544887e+01 > Energy of MO: 3 occ -5.618552e-01 -1.528898e+01 > Energy of MO: 4 occ -4.991875e-01 -1.358369e+01 > Energy of MO: 5 occ -4.386849e-01 -1.193732e+01 > Energy of MO: 6 occ -4.317642e-01 -1.174900e+01 > Energy of MO: 7 unocc 1.405746e-01 3.825260e+00 > Energy of MO: 8 unocc 1.508380e-01 4.104545e+00 > Energy of MO: 9 unocc 1.615540e-01 4.396143e+00 > Energy of MO: 10 unocc 1.660706e-01 4.519048e+00 > Energy of MO: 11 unocc 1.791974e-01 4.876248e+00 > Energy of MO: 12 unocc 1.901159e-01 5.173357e+00 > Energy of MO: 13 unocc 1.966308e-01 5.350640e+00 < Core repulsion energy: 2.184293e+01 5.943812e+02 > Core repulsion energy: 2.184297e+01 5.943821e+02 < Total Dipole moment(SCF): 7.770819e-04 -2.558439e-02 -2.248946e-02 3.407258e-02 1.975146e-03 -6.502903e-02 -5.716253e-02 8.660387e-02 > Total Dipole moment(SCF): 7.740472e-04 -2.558523e-02 -2.278064e-02 3.426603e-02 1.967432e-03 -6.503119e-02 -5.790263e-02 8.709559e-02 < Electronic Dipole moment(SCF): 2.156354e-02 -2.175472e-03 1.174429e-02 2.465051e-02 5.480907e-02 -5.529498e-03 2.985102e-02 6.265535e-02 > Electronic Dipole moment(SCF): 2.156051e-02 -2.176201e-03 1.086714e-02 2.424224e-02 5.480136e-02 -5.531353e-03 2.762153e-02 6.161764e-02 < Core Dipole moment: -2.078646e-02 -2.340891e-02 -3.423376e-02 4.638970e-02 -5.283393e-02 -5.949954e-02 -8.701355e-02 1.179109e-01 > Core Dipole moment: -2.078646e-02 -2.340903e-02 -3.364779e-02 4.595904e-02 -5.283393e-02 -5.949984e-02 -8.552417e-02 1.168163e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687773e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632338e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864409e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864560e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848615e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307896e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687760e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325272e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.633134e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.863612e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867515e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.845547e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307869e-02 < Beads kinetic 3.491332e-05 9.500474e-04 < Beads harmonic 5.240746e-05 1.426091e-03 > Beads kinetic 3.617390e-03 9.843498e-02 > Beads harmonic 5.197656e-05 1.414365e-03 < Total -3.689664e+01 -1.004017e+03 < Error 4.979285e-09 1.354943e-07 > Total -3.689305e+01 -1.003919e+03 > Error -3.580734e-03 -9.743751e-02 < Energy of MO: 0 occ -1.297935e+00 -3.531889e+01 < Energy of MO: 1 occ -8.489603e-01 -2.310157e+01 < Energy of MO: 2 occ -5.685934e-01 -1.547234e+01 < Energy of MO: 3 occ -5.624589e-01 -1.530541e+01 < Energy of MO: 4 occ -5.002729e-01 -1.361323e+01 < Energy of MO: 5 occ -4.383566e-01 -1.192838e+01 < Energy of MO: 6 occ -4.312131e-01 -1.173400e+01 < Energy of MO: 7 unocc 1.409520e-01 3.835530e+00 < Energy of MO: 8 unocc 1.510767e-01 4.111040e+00 < Energy of MO: 9 unocc 1.612737e-01 4.388515e+00 < Energy of MO: 10 unocc 1.661459e-01 4.521095e+00 < Energy of MO: 11 unocc 1.796328e-01 4.888097e+00 < Energy of MO: 12 unocc 1.902273e-01 5.176391e+00 < Energy of MO: 13 unocc 1.967626e-01 5.354227e+00 > Energy of MO: 0 occ -1.297885e+00 -3.531752e+01 > Energy of MO: 1 occ -8.489455e-01 -2.310117e+01 > Energy of MO: 2 occ -5.685648e-01 -1.547156e+01 > Energy of MO: 3 occ -5.624494e-01 -1.530515e+01 > Energy of MO: 4 occ -5.002767e-01 -1.361333e+01 > Energy of MO: 5 occ -4.383386e-01 -1.192790e+01 > Energy of MO: 6 occ -4.312070e-01 -1.173383e+01 > Energy of MO: 7 unocc 1.409442e-01 3.835318e+00 > Energy of MO: 8 unocc 1.510680e-01 4.110803e+00 > Energy of MO: 9 unocc 1.612675e-01 4.388348e+00 > Energy of MO: 10 unocc 1.661244e-01 4.520511e+00 > Energy of MO: 11 unocc 1.796372e-01 4.888215e+00 > Energy of MO: 12 unocc 1.902194e-01 5.176174e+00 > Energy of MO: 13 unocc 1.967518e-01 5.353931e+00 < Electronic energy(SCF): -1.229897e+01 -3.346746e+02 > Electronic energy(SCF): -1.229896e+01 -3.346745e+02 < Core repulsion energy: 2.186949e+01 5.951038e+02 > Core repulsion energy: 2.186881e+01 5.950853e+02 < Total Dipole moment(SCF): -1.756436e-02 -3.199115e-02 -9.663414e-03 3.775344e-02 -4.464415e-02 -8.131341e-02 -2.456195e-02 9.595968e-02 > Total Dipole moment(SCF): -1.699034e-02 -3.182587e-02 -9.962327e-03 3.742734e-02 -4.318516e-02 -8.089331e-02 -2.532171e-02 9.513083e-02 < Electronic Dipole moment(SCF): -4.091991e-03 -2.393896e-02 5.385370e-03 2.487610e-02 -1.040080e-02 -6.084678e-02 1.368825e-02 6.322876e-02 > Electronic Dipole moment(SCF): -3.660298e-03 -2.377358e-02 5.488998e-03 2.467205e-02 -9.303550e-03 -6.042642e-02 1.395165e-02 6.271010e-02 < Core Dipole moment: -1.347237e-02 -8.052190e-03 -1.504878e-02 2.174416e-02 -3.424334e-02 -2.046663e-02 -3.825020e-02 5.526814e-02 > Core Dipole moment: -1.333005e-02 -8.052289e-03 -1.545133e-02 2.193793e-02 -3.388161e-02 -2.046688e-02 -3.927336e-02 5.576068e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693672e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691308e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316535e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706735e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848685e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817516e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795696e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364635e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693531e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691269e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316622e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.705824e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848474e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817310e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796091e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.363677e-02 < Energy of MO: 0 occ -1.296741e+00 -3.528640e+01 < Energy of MO: 1 occ -8.482613e-01 -2.308255e+01 < Energy of MO: 2 occ -5.686166e-01 -1.547297e+01 < Energy of MO: 3 occ -5.620290e-01 -1.529371e+01 < Energy of MO: 4 occ -4.991957e-01 -1.358391e+01 < Energy of MO: 5 occ -4.385467e-01 -1.193356e+01 < Energy of MO: 6 occ -4.314055e-01 -1.173924e+01 < Energy of MO: 7 unocc 1.408130e-01 3.831746e+00 < Energy of MO: 8 unocc 1.506446e-01 4.099282e+00 < Energy of MO: 9 unocc 1.612801e-01 4.388690e+00 < Energy of MO: 10 unocc 1.663386e-01 4.526340e+00 < Energy of MO: 11 unocc 1.789311e-01 4.869003e+00 < Energy of MO: 12 unocc 1.900950e-01 5.172790e+00 < Energy of MO: 13 unocc 1.965763e-01 5.349157e+00 > Energy of MO: 0 occ -1.296589e+00 -3.528226e+01 > Energy of MO: 1 occ -8.481351e-01 -2.307912e+01 > Energy of MO: 2 occ -5.685491e-01 -1.547113e+01 > Energy of MO: 3 occ -5.620157e-01 -1.529335e+01 > Energy of MO: 4 occ -4.991698e-01 -1.358321e+01 > Energy of MO: 5 occ -4.384972e-01 -1.193221e+01 > Energy of MO: 6 occ -4.313710e-01 -1.173830e+01 > Energy of MO: 7 unocc 1.408037e-01 3.831495e+00 > Energy of MO: 8 unocc 1.505911e-01 4.097826e+00 > Energy of MO: 9 unocc 1.611948e-01 4.386369e+00 > Energy of MO: 10 unocc 1.663126e-01 4.525632e+00 > Energy of MO: 11 unocc 1.789363e-01 4.869145e+00 > Energy of MO: 12 unocc 1.900348e-01 5.171152e+00 > Energy of MO: 13 unocc 1.965583e-01 5.348665e+00 < Electronic energy(SCF): -1.229881e+01 -3.346702e+02 > Electronic energy(SCF): -1.229877e+01 -3.346693e+02 < Core repulsion energy: 2.185350e+01 5.946688e+02 > Core repulsion energy: 2.185137e+01 5.946108e+02 < Total Dipole moment(SCF): -1.892486e-02 -4.483297e-02 -1.166188e-02 5.004144e-02 -4.810221e-02 -1.139541e-01 -2.964154e-02 1.271927e-01 > Total Dipole moment(SCF): -1.513634e-02 -4.341090e-02 -1.020191e-02 4.709240e-02 -3.847275e-02 -1.103395e-01 -2.593067e-02 1.196970e-01 < Electronic Dipole moment(SCF): 2.315224e-02 -4.488352e-02 7.554330e-03 5.106491e-02 5.884714e-02 -1.140826e-01 1.920120e-02 1.297941e-01 > Electronic Dipole moment(SCF): 2.694343e-02 -4.338641e-02 6.450817e-03 5.147759e-02 6.848338e-02 -1.102773e-01 1.639634e-02 1.308430e-01 < Core Dipole moment: -4.207710e-02 5.054925e-05 -1.921621e-02 4.625741e-02 -1.069493e-01 1.284834e-04 -4.884274e-02 1.175746e-01 > Core Dipole moment: -4.207977e-02 -2.449193e-05 -1.665272e-02 4.525507e-02 -1.069561e-01 -6.225228e-05 -4.232701e-02 1.150269e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709753e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686025e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216218e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751043e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850336e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817634e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863437e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.459117e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.710039e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686136e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.216085e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.749308e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850635e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.828207e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863761e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.453749e-02 < Energy of MO: 0 occ -1.295760e+00 -3.525970e+01 < Energy of MO: 1 occ -8.495522e-01 -2.311768e+01 < Energy of MO: 2 occ -5.677240e-01 -1.544868e+01 < Energy of MO: 3 occ -5.618646e-01 -1.528924e+01 < Energy of MO: 4 occ -4.991923e-01 -1.358382e+01 < Energy of MO: 5 occ -4.386805e-01 -1.193720e+01 < Energy of MO: 6 occ -4.317745e-01 -1.174928e+01 < Energy of MO: 7 unocc 1.405750e-01 3.825270e+00 < Energy of MO: 8 unocc 1.508456e-01 4.104751e+00 < Energy of MO: 9 unocc 1.615629e-01 4.396385e+00 < Energy of MO: 10 unocc 1.660699e-01 4.519029e+00 < Energy of MO: 11 unocc 1.791971e-01 4.876242e+00 < Energy of MO: 12 unocc 1.901268e-01 5.173655e+00 < Energy of MO: 13 unocc 1.966261e-01 5.350510e+00 > Energy of MO: 0 occ -1.295768e+00 -3.525993e+01 > Energy of MO: 1 occ -8.495595e-01 -2.311788e+01 > Energy of MO: 2 occ -5.677312e-01 -1.544888e+01 > Energy of MO: 3 occ -5.618600e-01 -1.528911e+01 > Energy of MO: 4 occ -4.991935e-01 -1.358386e+01 > Energy of MO: 5 occ -4.386891e-01 -1.193743e+01 > Energy of MO: 6 occ -4.317735e-01 -1.174925e+01 > Energy of MO: 7 unocc 1.405757e-01 3.825290e+00 > Energy of MO: 8 unocc 1.508493e-01 4.104851e+00 > Energy of MO: 9 unocc 1.615684e-01 4.396534e+00 > Energy of MO: 10 unocc 1.660767e-01 4.519213e+00 > Energy of MO: 11 unocc 1.791960e-01 4.876211e+00 > Energy of MO: 12 unocc 1.901258e-01 5.173627e+00 > Energy of MO: 13 unocc 1.966275e-01 5.350550e+00 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): -1.229898e+01 -3.346750e+02 < Core repulsion energy: 2.184310e+01 5.943857e+02 > Core repulsion energy: 2.184322e+01 5.943891e+02 < Total Dipole moment(SCF): 7.819258e-04 -2.551596e-02 -2.241797e-02 3.397412e-02 1.987458e-03 -6.485511e-02 -5.698081e-02 8.635362e-02 > Total Dipole moment(SCF): 9.333612e-04 -2.549231e-02 -2.306764e-02 3.439251e-02 2.372368e-03 -6.479499e-02 -5.863210e-02 8.741706e-02 < Electronic Dipole moment(SCF): 2.155805e-02 -2.182728e-03 1.174242e-02 2.464545e-02 5.479511e-02 -5.547941e-03 2.984626e-02 6.264250e-02 > Electronic Dipole moment(SCF): 2.170948e-02 -2.158900e-03 9.919732e-03 2.396588e-02 5.518001e-02 -5.487377e-03 2.521345e-02 6.091521e-02 < Core Dipole moment: -2.077612e-02 -2.333323e-02 -3.416039e-02 4.629276e-02 -5.280765e-02 -5.930717e-02 -8.682707e-02 1.176645e-01 > Core Dipole moment: -2.077612e-02 -2.333341e-02 -3.298737e-02 4.543415e-02 -5.280764e-02 -5.930761e-02 -8.384555e-02 1.154821e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687709e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324926e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632413e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864257e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864400e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848445e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307534e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687673e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325009e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.633770e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.862644e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.870766e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.841923e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307502e-02 < Beads kinetic 6.198524e-05 1.686718e-03 < Beads harmonic 5.230793e-05 1.423383e-03 > Beads kinetic 4.088818e-03 1.112633e-01 > Beads harmonic 5.077516e-05 1.381674e-03 < (inc. core rep.) -3.689675e+01 -1.004020e+03 < Total -3.689664e+01 -1.004017e+03 < Error 8.839990e-09 2.405503e-07 > (inc. core rep.) -3.689672e+01 -1.004019e+03 > Total -3.689258e+01 -1.003906e+03 > Error -4.055691e-03 -1.103618e-01 < Energy of MO: 0 occ -1.297946e+00 -3.531920e+01 < Energy of MO: 1 occ -8.489820e-01 -2.310216e+01 < Energy of MO: 2 occ -5.685872e-01 -1.547217e+01 < Energy of MO: 3 occ -5.624670e-01 -1.530563e+01 < Energy of MO: 4 occ -5.002781e-01 -1.361337e+01 < Energy of MO: 5 occ -4.383555e-01 -1.192835e+01 < Energy of MO: 6 occ -4.312256e-01 -1.173434e+01 < Energy of MO: 7 unocc 1.409523e-01 3.835537e+00 < Energy of MO: 8 unocc 1.510868e-01 4.111313e+00 < Energy of MO: 9 unocc 1.612881e-01 4.388907e+00 < Energy of MO: 10 unocc 1.661468e-01 4.521120e+00 < Energy of MO: 11 unocc 1.796320e-01 4.888074e+00 < Energy of MO: 12 unocc 1.902395e-01 5.176723e+00 < Energy of MO: 13 unocc 1.967575e-01 5.354086e+00 > Energy of MO: 0 occ -1.297865e+00 -3.531698e+01 > Energy of MO: 1 occ -8.489489e-01 -2.310126e+01 > Energy of MO: 2 occ -5.685435e-01 -1.547098e+01 > Energy of MO: 3 occ -5.624535e-01 -1.530526e+01 > Energy of MO: 4 occ -5.002792e-01 -1.361340e+01 > Energy of MO: 5 occ -4.383273e-01 -1.192759e+01 > Energy of MO: 6 occ -4.312143e-01 -1.173403e+01 > Energy of MO: 7 unocc 1.409413e-01 3.835238e+00 > Energy of MO: 8 unocc 1.510699e-01 4.110854e+00 > Energy of MO: 9 unocc 1.612720e-01 4.388471e+00 > Energy of MO: 10 unocc 1.661158e-01 4.520277e+00 > Energy of MO: 11 unocc 1.796371e-01 4.888214e+00 > Energy of MO: 12 unocc 1.902231e-01 5.176276e+00 > Energy of MO: 13 unocc 1.967415e-01 5.353652e+00 < Electronic energy(SCF): -1.229898e+01 -3.346749e+02 > Electronic energy(SCF): -1.229897e+01 -3.346747e+02 < Core repulsion energy: 2.186967e+01 5.951087e+02 > Core repulsion energy: 2.186856e+01 5.950786e+02 < Total Dipole moment(SCF): -1.750454e-02 -3.190472e-02 -9.629061e-03 3.764358e-02 -4.449211e-02 -8.109373e-02 -2.447464e-02 9.568046e-02 > Total Dipole moment(SCF): -1.626806e-02 -3.148262e-02 -9.891748e-03 3.679201e-02 -4.134930e-02 -8.002086e-02 -2.514232e-02 9.351598e-02 < Electronic Dipole moment(SCF): -4.045031e-03 -2.392847e-02 5.385150e-03 2.485828e-02 -1.028144e-02 -6.082013e-02 1.368769e-02 6.318345e-02 > Electronic Dipole moment(SCF): -3.021897e-03 -2.350615e-02 5.368762e-03 2.430009e-02 -7.680898e-03 -5.974669e-02 1.364603e-02 6.176469e-02 < Core Dipole moment: -1.345951e-02 -7.976249e-03 -1.501421e-02 2.168422e-02 -3.421067e-02 -2.027361e-02 -3.816233e-02 5.511581e-02 > Core Dipole moment: -1.324617e-02 -7.976470e-03 -1.526051e-02 2.172483e-02 -3.366840e-02 -2.027417e-02 -3.878836e-02 5.521901e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693614e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691226e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316102e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.706744e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.848511e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795557e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.364133e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.693465e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.691204e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.316443e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.705620e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.847943e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.818186e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796213e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.362280e-02 < Energy of MO: 0 occ -1.296755e+00 -3.528679e+01 < Energy of MO: 1 occ -8.482851e-01 -2.308320e+01 < Energy of MO: 2 occ -5.686110e-01 -1.547282e+01 < Energy of MO: 3 occ -5.620379e-01 -1.529395e+01 < Energy of MO: 4 occ -4.992025e-01 -1.358410e+01 < Energy of MO: 5 occ -4.385459e-01 -1.193354e+01 < Energy of MO: 6 occ -4.314181e-01 -1.173958e+01 < Energy of MO: 7 unocc 1.408141e-01 3.831776e+00 < Energy of MO: 8 unocc 1.506556e-01 4.099581e+00 < Energy of MO: 9 unocc 1.612947e-01 4.389087e+00 < Energy of MO: 10 unocc 1.663396e-01 4.526368e+00 < Energy of MO: 11 unocc 1.789315e-01 4.869013e+00 < Energy of MO: 12 unocc 1.901074e-01 5.173127e+00 < Energy of MO: 13 unocc 1.965719e-01 5.349037e+00 > Energy of MO: 0 occ -1.296421e+00 -3.527770e+01 > Energy of MO: 1 occ -8.480362e-01 -2.307642e+01 > Energy of MO: 2 occ -5.684698e-01 -1.546897e+01 > Energy of MO: 3 occ -5.619790e-01 -1.529235e+01 > Energy of MO: 4 occ -4.991804e-01 -1.358350e+01 > Energy of MO: 5 occ -4.384374e-01 -1.193058e+01 > Energy of MO: 6 occ -4.313276e-01 -1.173711e+01 > Energy of MO: 7 unocc 1.407884e-01 3.831078e+00 > Energy of MO: 8 unocc 1.505494e-01 4.096692e+00 > Energy of MO: 9 unocc 1.610984e-01 4.383747e+00 > Energy of MO: 10 unocc 1.662856e-01 4.524899e+00 > Energy of MO: 11 unocc 1.789576e-01 4.869723e+00 > Energy of MO: 12 unocc 1.899731e-01 5.169473e+00 > Energy of MO: 13 unocc 1.965370e-01 5.348086e+00 < Electronic energy(SCF): -1.229882e+01 -3.346705e+02 > Electronic energy(SCF): -1.229875e+01 -3.346687e+02 < Core repulsion energy: 2.185372e+01 5.946747e+02 > Core repulsion energy: 2.184905e+01 5.945477e+02 < Total Dipole moment(SCF): -1.882195e-02 -4.472065e-02 -1.161770e-02 4.989162e-02 -4.784063e-02 -1.136686e-01 -2.952926e-02 1.268119e-01 > Total Dipole moment(SCF): -1.126626e-02 -4.168992e-02 -8.361880e-03 4.398749e-02 -2.863599e-02 -1.059652e-01 -2.125378e-02 1.118051e-01 < Electronic Dipole moment(SCF): 2.320241e-02 -4.484792e-02 7.553278e-03 5.105624e-02 5.897466e-02 -1.139921e-01 1.919852e-02 1.297721e-01 > Electronic Dipole moment(SCF): 2.991460e-02 -4.163817e-02 5.683590e-03 5.158414e-02 7.603534e-02 -1.058337e-01 1.444625e-02 1.311138e-01 < Core Dipole moment: -4.202436e-02 1.272709e-04 -1.917098e-02 4.619079e-02 -1.068153e-01 3.234904e-04 -4.872778e-02 1.174053e-01 > Core Dipole moment: -4.118086e-02 -5.175339e-05 -1.404547e-02 4.351024e-02 -1.046713e-01 -1.315440e-04 -3.570003e-02 1.105920e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709678e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685945e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.215873e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.751031e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850171e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.817447e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.863212e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.458493e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.709655e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.686116e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.215418e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.748339e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.850411e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.836122e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.862074e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.445348e-02 < Energy of MO: 0 occ -1.295774e+00 -3.526008e+01 < Energy of MO: 1 occ -8.495738e-01 -2.311826e+01 < Energy of MO: 2 occ -5.677186e-01 -1.544853e+01 < Energy of MO: 3 occ -5.618736e-01 -1.528948e+01 < Energy of MO: 4 occ -4.991988e-01 -1.358400e+01 < Energy of MO: 5 occ -4.386792e-01 -1.193716e+01 < Energy of MO: 6 occ -4.317867e-01 -1.174961e+01 < Energy of MO: 7 unocc 1.405756e-01 3.825288e+00 < Energy of MO: 8 unocc 1.508569e-01 4.105057e+00 < Energy of MO: 9 unocc 1.615765e-01 4.396756e+00 < Energy of MO: 10 unocc 1.660723e-01 4.519092e+00 < Energy of MO: 11 unocc 1.791964e-01 4.876222e+00 < Energy of MO: 12 unocc 1.901393e-01 5.173994e+00 < Energy of MO: 13 unocc 1.966207e-01 5.350363e+00 > Energy of MO: 0 occ -1.295780e+00 -3.526025e+01 > Energy of MO: 1 occ -8.495813e-01 -2.311847e+01 > Energy of MO: 2 occ -5.677269e-01 -1.544876e+01 > Energy of MO: 3 occ -5.618651e-01 -1.528925e+01 > Energy of MO: 4 occ -4.992007e-01 -1.358405e+01 > Energy of MO: 5 occ -4.386902e-01 -1.193746e+01 > Energy of MO: 6 occ -4.317831e-01 -1.174951e+01 > Energy of MO: 7 unocc 1.405763e-01 3.825305e+00 > Energy of MO: 8 unocc 1.508601e-01 4.105146e+00 > Energy of MO: 9 unocc 1.615829e-01 4.396930e+00 > Energy of MO: 10 unocc 1.660800e-01 4.519303e+00 > Energy of MO: 11 unocc 1.791953e-01 4.876192e+00 > Energy of MO: 12 unocc 1.901354e-01 5.173889e+00 > Energy of MO: 13 unocc 1.966222e-01 5.350405e+00 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): -1.229900e+01 -3.346754e+02 < Core repulsion energy: 2.184331e+01 5.943915e+02 > Core repulsion energy: 2.184341e+01 5.943941e+02 < Total Dipole moment(SCF): 7.881807e-04 -2.542809e-02 -2.232614e-02 3.384768e-02 2.003356e-03 -6.463177e-02 -5.674741e-02 8.603225e-02 > Total Dipole moment(SCF): 1.672290e-03 -2.513610e-02 -2.339011e-02 3.437612e-02 4.250538e-03 -6.388960e-02 -5.945174e-02 8.737539e-02 < Electronic Dipole moment(SCF): 2.155101e-02 -2.192066e-03 1.173999e-02 2.463896e-02 5.477721e-02 -5.571676e-03 2.984010e-02 6.262601e-02 > Electronic Dipole moment(SCF): 2.243512e-02 -1.899841e-03 9.019702e-03 2.425487e-02 5.702439e-02 -4.828914e-03 2.292580e-02 6.164975e-02 < Core Dipole moment: -2.076283e-02 -2.323602e-02 -3.406614e-02 4.616827e-02 -5.277385e-02 -5.906009e-02 -8.658750e-02 1.173481e-01 > Core Dipole moment: -2.076283e-02 -2.323626e-02 -3.240981e-02 4.496015e-02 -5.277385e-02 -5.906069e-02 -8.237754e-02 1.142773e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696430e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687626e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.324498e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632508e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.864061e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.864193e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848226e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.307067e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.696447e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687552e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.325031e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.633810e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.861341e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.874476e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.838822e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.306516e-02 < Beads kinetic 9.668564e-05 2.630971e-03 < Beads harmonic 5.218025e-05 1.419908e-03 > Beads kinetic 4.137793e-03 1.125960e-01 > Beads harmonic 5.014801e-05 1.364608e-03 < (inc. core rep.) -3.689678e+01 -1.004021e+03 < Total -3.689664e+01 -1.004017e+03 < Error 1.378834e-08 3.752030e-07 > (inc. core rep.) -3.689672e+01 -1.004019e+03 > Total -3.689253e+01 -1.003905e+03 > Error -4.103351e-03 -1.116587e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_rpmd.in > temp.dat command: diff c2h6_pm3pddg_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error 5.540741e-10 1.507724e-08 > Error 5.539817e-10 1.507473e-08 < Error 2.215110e-09 6.027669e-08 > Error 2.215103e-09 6.027650e-08 < Error 4.979285e-09 1.354943e-07 > Error 4.979221e-09 1.354926e-07 < Error 8.839990e-09 2.405503e-07 > Error 8.840047e-09 2.405518e-07 < Error 1.378834e-08 3.752030e-07 > Error 1.378836e-08 3.752033e-07 --------------------------------------------------- --------- Test of PM3/PDDG/CIS/RPMD --------- --------- With Davidson for the CIS --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error 1.336531e-11 3.636915e-10 > Error 1.351452e-11 3.677518e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.141931e-11 1.671318e-09 < Error 3.619363e-10 9.848866e-09 > Error 3.619007e-10 9.847899e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.994938e-10 1.903435e-08 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.295234e+00 -3.524540e+01 < Energy of MO: 1 occ -8.485505e-01 -2.309042e+01 < Energy of MO: 2 occ -5.676494e-01 -1.544665e+01 < Energy of MO: 3 occ -5.617235e-01 -1.528540e+01 < Energy of MO: 4 occ -4.992231e-01 -1.358466e+01 < Energy of MO: 5 occ -4.385534e-01 -1.193374e+01 < Energy of MO: 6 occ -4.311155e-01 -1.173134e+01 < Energy of MO: 7 unocc 1.404763e-01 3.822585e+00 < Energy of MO: 8 unocc 1.504912e-01 4.095106e+00 < Energy of MO: 9 unocc 1.605897e-01 4.369903e+00 < Energy of MO: 10 unocc 1.661613e-01 4.521514e+00 < Energy of MO: 11 unocc 1.793232e-01 4.879672e+00 < Energy of MO: 12 unocc 1.897419e-01 5.163181e+00 < Energy of MO: 13 unocc 1.966618e-01 5.351484e+00 > Energy of MO: 0 occ -1.296600e+00 -3.528257e+01 > Energy of MO: 1 occ -8.489860e-01 -2.310227e+01 > Energy of MO: 2 occ -5.677530e-01 -1.544947e+01 > Energy of MO: 3 occ -5.624206e-01 -1.530436e+01 > Energy of MO: 4 occ -4.997217e-01 -1.359823e+01 > Energy of MO: 5 occ -4.381053e-01 -1.192155e+01 > Energy of MO: 6 occ -4.317509e-01 -1.174863e+01 > Energy of MO: 7 unocc 1.407288e-01 3.829457e+00 > Energy of MO: 8 unocc 1.509286e-01 4.107010e+00 > Energy of MO: 9 unocc 1.615462e-01 4.395930e+00 > Energy of MO: 10 unocc 1.659177e-01 4.514887e+00 > Energy of MO: 11 unocc 1.792993e-01 4.879021e+00 > Energy of MO: 12 unocc 1.903692e-01 5.180251e+00 > Energy of MO: 13 unocc 1.963613e-01 5.343305e+00 < Electronic energy(SCF): -1.229847e+01 -3.346609e+02 > Electronic energy(SCF): -1.229907e+01 -3.346774e+02 < Core repulsion energy: 2.183452e+01 5.941522e+02 > Core repulsion energy: 2.185255e+01 5.946430e+02 < Total Dipole moment(SCF): -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 > Total Dipole moment(SCF): -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 < Electronic Dipole moment(SCF): -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 > Electronic Dipole moment(SCF): 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 < Core Dipole moment: -3.046005e-02 -2.890227e-02 -1.198364e-02 4.366650e-02 -7.742174e-02 -7.346226e-02 -3.045939e-02 1.109892e-01 > Core Dipole moment: -2.768691e-02 -1.133558e-02 -1.414440e-02 3.309267e-02 -7.037313e-02 -2.881219e-02 -3.595149e-02 8.411319e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699684e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688082e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322787e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632865e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880780e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909380e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796538e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335306e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698901e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685691e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257965e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741209e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820160e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838387e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849500e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338696e-02 < Excitation energies: 1 2.784048e-01 7.575841e+00 -6.052166e-01 (6 -> 9) < Excitation energies: 2 2.786854e-01 7.583475e+00 7.961128e-01 (6 -> 7) < Excitation energies: 3 2.840534e-01 7.729549e+00 8.977023e-01 (5 -> 7) < Excitation energies: 4 2.894151e-01 7.875449e+00 8.658274e-01 (6 -> 8) > Excitation energies: 1 2.785983e-01 7.581107e+00 -6.392040e-01 (6 -> 9) > Excitation energies: 2 2.791917e-01 7.597252e+00 9.099852e-01 (6 -> 7) > Excitation energies: 3 2.837531e-01 7.721375e+00 9.016325e-01 (5 -> 7) > Excitation energies: 4 2.901090e-01 7.894332e+00 8.681947e-01 (6 -> 8) < Total dipole moment: 0 -4.146491e-02 -3.786438e-02 -9.690314e-03 5.698204e-02 -1.053933e-01 -9.624168e-02 -2.463033e-02 1.448339e-01 < Total dipole moment: 1 -3.908257e-02 -2.771782e-02 1.056973e-02 4.906571e-02 -9.933799e-02 -7.045168e-02 2.686558e-02 1.247126e-01 < Total dipole moment: 2 -2.873296e-02 -3.035989e-02 -3.184884e-03 4.192194e-02 -7.303191e-02 -7.716717e-02 -8.095168e-03 1.065550e-01 < Total dipole moment: 3 -1.185313e-01 -4.325884e-02 -1.900989e-02 1.276024e-01 -3.012765e-01 -1.099530e-01 -4.831834e-02 3.243330e-01 < Total dipole moment: 4 3.884015e-02 -7.285256e-02 -2.985046e-02 8.779011e-02 9.872183e-02 -1.851728e-01 -7.587232e-02 2.231402e-01 > Total dipole moment: 0 -1.966020e-02 -3.375670e-02 -1.470642e-02 4.174107e-02 -4.997125e-02 -8.580099e-02 -3.738000e-02 1.060952e-01 > Total dipole moment: 1 -1.964944e-02 -2.163966e-02 3.906827e-03 2.948963e-02 -4.994390e-02 -5.500253e-02 9.930166e-03 7.495518e-02 > Total dipole moment: 2 -7.462659e-03 -3.608447e-02 -1.061815e-02 3.834743e-02 -1.896819e-02 -9.171760e-02 -2.698865e-02 9.746947e-02 > Total dipole moment: 3 -6.840871e-02 -3.949874e-02 -2.067121e-02 8.165293e-02 -1.738776e-01 -1.003958e-01 -5.254097e-02 2.075411e-01 > Total dipole moment: 4 4.241457e-02 -6.024511e-02 -3.958870e-02 8.364051e-02 1.078071e-01 -1.531278e-01 -1.006245e-01 2.125930e-01 < Electronic dipole moment: 0 -1.100486e-02 -8.962111e-03 2.293329e-03 1.437657e-02 -2.797158e-02 -2.277942e-02 5.829062e-03 3.654161e-02 < Electronic dipole moment: 1 -8.622515e-03 1.184451e-03 2.255337e-02 2.417448e-02 -2.191625e-02 3.010575e-03 5.732497e-02 6.144540e-02 < Electronic dipole moment: 2 1.727092e-03 -1.457622e-03 8.798759e-03 9.084364e-03 4.389832e-03 -3.704907e-03 2.236422e-02 2.309016e-02 < Electronic dipole moment: 3 -8.807123e-02 -1.435657e-02 -7.026251e-03 8.950990e-02 -2.238548e-01 -3.649076e-02 -1.785895e-02 2.275115e-01 < Electronic dipole moment: 4 6.930020e-02 -4.395029e-02 -1.786682e-02 8.398434e-02 1.761436e-01 -1.117105e-01 -4.541293e-02 2.134669e-01 > Electronic dipole moment: 0 8.026715e-03 -2.242112e-02 -5.620179e-04 2.382122e-02 2.040188e-02 -5.698881e-02 -1.428507e-03 6.054751e-02 > Electronic dipole moment: 1 8.037475e-03 -1.030407e-02 1.805123e-02 2.228501e-02 2.042923e-02 -2.619034e-02 4.588165e-02 5.664286e-02 > Electronic dipole moment: 2 2.022425e-02 -2.474889e-02 3.526250e-03 3.215529e-02 5.140494e-02 -6.290541e-02 8.962834e-03 8.173060e-02 > Electronic dipole moment: 3 -4.072180e-02 -2.816316e-02 -6.526805e-03 4.994024e-02 -1.035045e-01 -7.158362e-02 -1.658949e-02 1.269354e-01 > Electronic dipole moment: 4 7.010148e-02 -4.890953e-02 -2.544430e-02 8.918392e-02 1.781802e-01 -1.243157e-01 -6.467298e-02 2.266830e-01 < Transition dipole moment: 0 -> 1 1.592238e-01 3.050807e-01 6.733018e-01 7.561493e-01 4.047066e-01 7.754379e-01 1.711363e+00 1.921940e+00 < Transition dipole moment: 0 -> 2 1.968330e-02 7.334975e-02 1.098300e+00 1.100923e+00 5.002996e-02 1.864365e-01 2.791602e+00 2.798268e+00 < Transition dipole moment: 0 -> 3 1.730502e-01 1.275400e+00 -2.317130e-01 1.307778e+00 4.398498e-01 3.241745e+00 -5.889559e-01 3.324041e+00 < Transition dipole moment: 0 -> 4 9.387913e-03 3.209049e-02 1.259508e-01 1.303132e-01 2.386170e-02 8.156591e-02 3.201349e-01 3.312231e-01 > Transition dipole moment: 0 -> 1 -1.336806e-01 -2.101380e-01 -7.249835e-02 2.593926e-01 -3.397824e-01 -5.341176e-01 -1.842725e-01 6.593103e-01 > Transition dipole moment: 0 -> 2 -3.073845e-02 -4.927661e-02 -1.306558e+00 1.307848e+00 -7.812935e-02 -1.252487e-01 -3.320939e+00 3.324218e+00 > Transition dipole moment: 0 -> 3 1.624994e-01 1.296140e+00 -6.162610e-02 1.307739e+00 4.130324e-01 3.294459e+00 -1.566380e-01 3.323942e+00 > Transition dipole moment: 0 -> 4 -4.556120e-03 -4.980080e-02 -8.575460e-02 9.927099e-02 -1.158051e-02 -1.265810e-01 -2.179665e-01 2.523217e-01 < Beads harmonic 1.660746e-04 4.519156e-03 > Beads harmonic 1.224673e-04 3.332532e-03 < (inc. core rep.) -3.606212e+01 -9.813081e+02 < Total -3.606196e+01 -9.813036e+02 > (inc. core rep.) -3.606253e+01 -9.813193e+02 > Total -3.606241e+01 -9.813159e+02 < Energy of MO: 0 occ -1.295233e+00 -3.524536e+01 < Energy of MO: 1 occ -8.485499e-01 -2.309040e+01 < Energy of MO: 2 occ -5.676484e-01 -1.544662e+01 < Energy of MO: 3 occ -5.617226e-01 -1.528537e+01 < Energy of MO: 4 occ -4.992251e-01 -1.358472e+01 < Energy of MO: 5 occ -4.385521e-01 -1.193371e+01 < Energy of MO: 6 occ -4.311143e-01 -1.173131e+01 < Energy of MO: 7 unocc 1.404760e-01 3.822576e+00 < Energy of MO: 8 unocc 1.504913e-01 4.095111e+00 < Energy of MO: 9 unocc 1.605888e-01 4.369879e+00 < Energy of MO: 10 unocc 1.661605e-01 4.521494e+00 < Energy of MO: 11 unocc 1.793238e-01 4.879688e+00 < Energy of MO: 12 unocc 1.897417e-01 5.163177e+00 < Energy of MO: 13 unocc 1.966610e-01 5.351460e+00 > Energy of MO: 0 occ -1.296598e+00 -3.528252e+01 > Energy of MO: 1 occ -8.489852e-01 -2.310225e+01 > Energy of MO: 2 occ -5.677515e-01 -1.544943e+01 > Energy of MO: 3 occ -5.624202e-01 -1.530435e+01 > Energy of MO: 4 occ -4.997235e-01 -1.359828e+01 > Energy of MO: 5 occ -4.381035e-01 -1.192150e+01 > Energy of MO: 6 occ -4.317502e-01 -1.174861e+01 > Energy of MO: 7 unocc 1.407285e-01 3.829448e+00 > Energy of MO: 8 unocc 1.509287e-01 4.107012e+00 > Energy of MO: 9 unocc 1.615457e-01 4.395918e+00 > Energy of MO: 10 unocc 1.659165e-01 4.514853e+00 > Energy of MO: 11 unocc 1.792998e-01 4.879034e+00 > Energy of MO: 12 unocc 1.903694e-01 5.180255e+00 > Energy of MO: 13 unocc 1.963600e-01 5.343271e+00 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): -1.229907e+01 -3.346774e+02 < Core repulsion energy: 2.183449e+01 5.941516e+02 > Core repulsion energy: 2.185253e+01 5.946423e+02 < Total Dipole moment(SCF): -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 > Total Dipole moment(SCF): -1.965251e-02 -3.374747e-02 -1.470341e-02 4.172893e-02 -4.995172e-02 -8.577753e-02 -3.737235e-02 1.060644e-01 < Electronic Dipole moment(SCF): -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 > Electronic Dipole moment(SCF): 8.031777e-03 -2.241859e-02 -5.600564e-04 2.382050e-02 2.041475e-02 -5.698237e-02 -1.423522e-03 6.054568e-02 < Core Dipole moment: -3.045939e-02 -2.889522e-02 -1.198967e-02 4.366304e-02 -7.742007e-02 -7.344434e-02 -3.047470e-02 1.109804e-01 > Core Dipole moment: -2.768429e-02 -1.132888e-02 -1.414335e-02 3.308773e-02 -7.036646e-02 -2.879515e-02 -3.594882e-02 8.410064e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699669e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688065e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322765e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632771e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880743e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909334e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796469e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335261e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698888e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685677e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257920e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741165e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820124e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838346e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849460e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338633e-02 < Excitation energies: 1 2.784036e-01 7.575809e+00 -6.049866e-01 (6 -> 9) < Excitation energies: 2 2.786847e-01 7.583458e+00 7.956469e-01 (6 -> 7) < Excitation energies: 3 2.840524e-01 7.729521e+00 8.977067e-01 (5 -> 7) < Excitation energies: 4 2.894145e-01 7.875432e+00 8.658260e-01 (6 -> 8) > Excitation energies: 1 2.785976e-01 7.581086e+00 -6.392001e-01 (6 -> 9) > Excitation energies: 2 2.791910e-01 7.597234e+00 9.099845e-01 (6 -> 7) > Excitation energies: 3 2.837517e-01 7.721338e+00 9.016386e-01 (5 -> 7) > Excitation energies: 4 2.901087e-01 7.894324e+00 8.681945e-01 (6 -> 8) < Total dipole moment: 0 -4.145596e-02 -3.785323e-02 -9.692350e-03 5.696846e-02 -1.053706e-01 -9.621333e-02 -2.463550e-02 1.447994e-01 < Total dipole moment: 1 -3.906443e-02 -2.772517e-02 1.056793e-02 4.905503e-02 -9.929190e-02 -7.047037e-02 2.686100e-02 1.246855e-01 < Total dipole moment: 2 -2.872488e-02 -3.032607e-02 -3.181036e-03 4.189163e-02 -7.301138e-02 -7.708120e-02 -8.085389e-03 1.064779e-01 < Total dipole moment: 3 -1.185132e-01 -4.324677e-02 -1.901500e-02 1.275823e-01 -3.012306e-01 -1.099224e-01 -4.833132e-02 3.242819e-01 < Total dipole moment: 4 3.884296e-02 -7.283846e-02 -2.986063e-02 8.778311e-02 9.872898e-02 -1.851369e-01 -7.589816e-02 2.231225e-01 > Total dipole moment: 0 -1.965251e-02 -3.374747e-02 -1.470341e-02 4.172893e-02 -4.995172e-02 -8.577753e-02 -3.737235e-02 1.060644e-01 > Total dipole moment: 1 -1.964246e-02 -2.163171e-02 3.906131e-03 2.947906e-02 -4.992617e-02 -5.498233e-02 9.928396e-03 7.492832e-02 > Total dipole moment: 2 -7.452069e-03 -3.607362e-02 -1.061476e-02 3.833422e-02 -1.894127e-02 -9.169001e-02 -2.698004e-02 9.743589e-02 > Total dipole moment: 3 -6.838941e-02 -3.948874e-02 -2.066623e-02 8.163066e-02 -1.738286e-01 -1.003704e-01 -5.252833e-02 2.074845e-01 > Total dipole moment: 4 4.241516e-02 -6.023008e-02 -3.958080e-02 8.362624e-02 1.078086e-01 -1.530896e-01 -1.006044e-01 2.125567e-01 < Electronic dipole moment: 0 -1.099656e-02 -8.958007e-03 2.297317e-03 1.436830e-02 -2.795048e-02 -2.276899e-02 5.839199e-03 3.652057e-02 < Electronic dipole moment: 1 -8.605039e-03 1.170051e-03 2.255760e-02 2.417149e-02 -2.187183e-02 2.973974e-03 5.733570e-02 6.143781e-02 < Electronic dipole moment: 2 1.734512e-03 -1.430848e-03 8.808631e-03 9.091085e-03 4.408690e-03 -3.636853e-03 2.238931e-02 2.310724e-02 < Electronic dipole moment: 3 -8.805383e-02 -1.435155e-02 -7.025333e-03 8.949190e-02 -2.238106e-01 -3.647801e-02 -1.785662e-02 2.274658e-01 < Electronic dipole moment: 4 6.930236e-02 -4.394324e-02 -1.787096e-02 8.398331e-02 1.761491e-01 -1.116926e-01 -4.542346e-02 2.134643e-01 > Electronic dipole moment: 0 8.031777e-03 -2.241859e-02 -5.600564e-04 2.382050e-02 2.041475e-02 -5.698237e-02 -1.423522e-03 6.054568e-02 > Electronic dipole moment: 1 8.041827e-03 -1.030283e-02 1.804948e-02 2.228459e-02 2.044029e-02 -2.618718e-02 4.587722e-02 5.664180e-02 > Electronic dipole moment: 2 2.023222e-02 -2.474473e-02 3.528591e-03 3.215736e-02 5.142519e-02 -6.289485e-02 8.968785e-03 8.173587e-02 > Electronic dipole moment: 3 -4.070512e-02 -2.815986e-02 -6.522877e-03 4.992426e-02 -1.034621e-01 -7.157524e-02 -1.657950e-02 1.268948e-01 > Electronic dipole moment: 4 7.009945e-02 -4.890119e-02 -2.543745e-02 8.917580e-02 1.781751e-01 -1.242945e-01 -6.465555e-02 2.266623e-01 < Transition dipole moment: 0 -> 1 1.592804e-01 3.051511e-01 6.744291e-01 7.571935e-01 4.048506e-01 7.756168e-01 1.714228e+00 1.924594e+00 < Transition dipole moment: 0 -> 2 1.949267e-02 7.313010e-02 1.097596e+00 1.100202e+00 4.954544e-02 1.858782e-01 2.789811e+00 2.796436e+00 < Transition dipole moment: 0 -> 3 1.730053e-01 1.275410e+00 -2.317809e-01 1.307794e+00 4.397357e-01 3.241770e+00 -5.891284e-01 3.324081e+00 < Transition dipole moment: 0 -> 4 9.384489e-03 3.209791e-02 1.259394e-01 1.303038e-01 2.385300e-02 8.158477e-02 3.201060e-01 3.311992e-01 > Transition dipole moment: 0 -> 1 -1.337218e-01 -2.100756e-01 -7.243672e-02 2.593460e-01 -3.398870e-01 -5.339589e-01 -1.841158e-01 6.591919e-01 > Transition dipole moment: 0 -> 2 -3.073597e-02 -4.928711e-02 -1.306564e+00 1.307854e+00 -7.812307e-02 -1.252754e-01 -3.320954e+00 3.324235e+00 > Transition dipole moment: 0 -> 3 1.624629e-01 1.296162e+00 -6.162182e-02 1.307756e+00 4.129396e-01 3.294515e+00 -1.566271e-01 3.323985e+00 > Transition dipole moment: 0 -> 4 -4.555285e-03 -4.979338e-02 -8.574064e-02 9.925517e-02 -1.157838e-02 -1.265622e-01 -2.179310e-01 2.522815e-01 < Energy of MO: 1 occ -8.478286e-01 -2.307077e+01 > Energy of MO: 1 occ -8.478286e-01 -2.307078e+01 < Energy of MO: 8 unocc 1.507079e-01 4.101003e+00 < Energy of MO: 9 unocc 1.615024e-01 4.394739e+00 < Energy of MO: 10 unocc 1.651277e-01 4.493389e+00 > Energy of MO: 8 unocc 1.507079e-01 4.101004e+00 > Energy of MO: 9 unocc 1.615024e-01 4.394740e+00 > Energy of MO: 10 unocc 1.651277e-01 4.493388e+00 < Energy of MO: 13 unocc 1.954307e-01 5.317983e+00 > Energy of MO: 13 unocc 1.954307e-01 5.317982e+00 < Total Dipole moment(SCF): -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 > Total Dipole moment(SCF): -2.918021e-02 -3.832184e-02 -3.165200e-02 5.763591e-02 -7.416872e-02 -9.740443e-02 -8.045137e-02 1.464959e-01 < Electronic Dipole moment(SCF): 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 > Electronic Dipole moment(SCF): 3.334118e-02 -1.881696e-02 2.589084e-02 4.621740e-02 8.474485e-02 -4.782796e-02 6.580796e-02 1.174729e-01 < Core Dipole moment: -6.252145e-02 -1.950519e-02 -5.754280e-02 8.718117e-02 -1.589137e-01 -4.957725e-02 -1.462592e-01 2.215925e-01 > Core Dipole moment: -6.252140e-02 -1.950488e-02 -5.754284e-02 8.718110e-02 -1.589136e-01 -4.957647e-02 -1.462593e-01 2.215923e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070240e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663523e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915609e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911729e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975537e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070239e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663525e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915608e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911727e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975538e-02 < Excitation energies: 2 2.792241e-01 7.598134e+00 8.903656e-01 (6 -> 7) < Excitation energies: 3 2.825116e-01 7.687593e+00 8.884821e-01 (5 -> 7) > Excitation energies: 2 2.792241e-01 7.598135e+00 8.903663e-01 (6 -> 7) > Excitation energies: 3 2.825116e-01 7.687593e+00 8.884822e-01 (5 -> 7) < Total dipole moment: 0 -2.918059e-02 -3.832191e-02 -3.165191e-02 5.763609e-02 -7.416968e-02 -9.740460e-02 -8.045115e-02 1.464964e-01 < Total dipole moment: 1 -2.446785e-02 -2.308841e-02 1.578414e-02 3.716032e-02 -6.219108e-02 -5.868489e-02 4.011930e-02 9.445213e-02 < Total dipole moment: 2 -2.227446e-02 -3.714011e-02 -1.571437e-02 4.607038e-02 -5.661604e-02 -9.440075e-02 -3.994195e-02 1.170993e-01 < Total dipole moment: 3 -1.048292e-01 -4.941835e-02 -4.975760e-02 1.261235e-01 -2.664492e-01 -1.256089e-01 -1.264712e-01 3.205741e-01 < Total dipole moment: 4 9.040691e-02 -7.038224e-02 -9.217562e-02 1.470490e-01 2.297915e-01 -1.788938e-01 -2.342871e-01 3.737614e-01 > Total dipole moment: 0 -2.918021e-02 -3.832184e-02 -3.165200e-02 5.763591e-02 -7.416872e-02 -9.740443e-02 -8.045137e-02 1.464959e-01 > Total dipole moment: 1 -2.446760e-02 -2.308841e-02 1.578401e-02 3.716010e-02 -6.219046e-02 -5.868490e-02 4.011895e-02 9.445158e-02 > Total dipole moment: 2 -2.227423e-02 -3.714014e-02 -1.571448e-02 4.607034e-02 -5.661546e-02 -9.440085e-02 -3.994222e-02 1.170992e-01 > Total dipole moment: 3 -1.048281e-01 -4.941824e-02 -4.975758e-02 1.261226e-01 -2.664465e-01 -1.256087e-01 -1.264712e-01 3.205717e-01 > Total dipole moment: 4 9.040688e-02 -7.038202e-02 -9.217584e-02 1.470490e-01 2.297914e-01 -1.788933e-01 -2.342877e-01 3.737614e-01 < Electronic dipole moment: 0 3.334086e-02 -1.881673e-02 2.589089e-02 4.621710e-02 8.474402e-02 -4.782736e-02 6.580808e-02 1.174722e-01 < Electronic dipole moment: 1 3.805360e-02 -3.583221e-03 7.332694e-02 8.269073e-02 9.672261e-02 -9.107640e-03 1.863785e-01 2.101789e-01 < Electronic dipole moment: 2 4.024699e-02 -1.763492e-02 4.182843e-02 6.066653e-02 1.022977e-01 -4.482351e-02 1.063173e-01 1.541990e-01 < Electronic dipole moment: 3 -4.230771e-02 -2.991317e-02 7.785199e-03 5.239608e-02 -1.075355e-01 -7.603170e-02 1.978801e-02 1.331776e-01 < Electronic dipole moment: 4 1.529284e-01 -5.087706e-02 -3.463282e-02 1.648484e-01 3.887052e-01 -1.293166e-01 -8.802787e-02 4.190029e-01 > Electronic dipole moment: 0 3.334118e-02 -1.881696e-02 2.589084e-02 4.621740e-02 8.474485e-02 -4.782796e-02 6.580796e-02 1.174729e-01 > Electronic dipole moment: 1 3.805379e-02 -3.583531e-03 7.332684e-02 8.269074e-02 9.672311e-02 -9.108430e-03 1.863783e-01 2.101789e-01 > Electronic dipole moment: 2 4.024717e-02 -1.763526e-02 4.182836e-02 6.066670e-02 1.022981e-01 -4.482438e-02 1.063171e-01 1.541994e-01 > Electronic dipole moment: 3 -4.230669e-02 -2.991336e-02 7.785251e-03 5.239538e-02 -1.075329e-01 -7.603220e-02 1.978814e-02 1.331758e-01 > Electronic dipole moment: 4 1.529283e-01 -5.087714e-02 -3.463300e-02 1.648484e-01 3.887050e-01 -1.293168e-01 -8.802833e-02 4.190029e-01 < Transition dipole moment: 0 -> 1 -1.731313e-01 -2.568473e-01 -2.759653e-01 4.148515e-01 -4.400559e-01 -6.528408e-01 -7.014339e-01 1.054448e+00 < Transition dipole moment: 0 -> 2 9.507768e-04 -1.415992e-01 -1.268401e+00 1.276281e+00 2.416634e-03 -3.599093e-01 -3.223955e+00 3.243983e+00 < Transition dipole moment: 0 -> 3 8.251437e-02 1.278434e+00 -2.115248e-01 1.298440e+00 2.097306e-01 3.249456e+00 -5.376426e-01 3.300305e+00 < Transition dipole moment: 0 -> 4 1.118843e-03 -1.093312e-01 -1.462370e-01 1.825920e-01 2.843815e-03 -2.778922e-01 -3.716975e-01 4.641026e-01 > Transition dipole moment: 0 -> 1 -1.731311e-01 -2.568460e-01 -2.759610e-01 4.148478e-01 -4.400555e-01 -6.528375e-01 -7.014230e-01 1.054438e+00 > Transition dipole moment: 0 -> 2 9.511422e-04 -1.415967e-01 -1.268403e+00 1.276282e+00 2.417563e-03 -3.599030e-01 -3.223959e+00 3.243986e+00 > Transition dipole moment: 0 -> 3 8.251419e-02 1.278435e+00 -2.115212e-01 1.298440e+00 2.097302e-01 3.249458e+00 -5.376334e-01 3.300305e+00 > Transition dipole moment: 0 -> 4 1.118994e-03 -1.093310e-01 -1.462362e-01 1.825912e-01 2.844200e-03 -2.778918e-01 -3.716955e-01 4.641007e-01 < Energy of MO: 6 occ -4.308109e-01 -1.172306e+01 < Energy of MO: 7 unocc 1.406776e-01 3.828062e+00 > Energy of MO: 6 occ -4.308110e-01 -1.172306e+01 > Energy of MO: 7 unocc 1.406776e-01 3.828063e+00 < Energy of MO: 13 unocc 1.964060e-01 5.344523e+00 > Energy of MO: 13 unocc 1.964060e-01 5.344522e+00 < Core repulsion energy: 2.184413e+01 5.944139e+02 > Core repulsion energy: 2.184414e+01 5.944139e+02 < Total Dipole moment(SCF): 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 > Total Dipole moment(SCF): 5.484427e-03 -1.376856e-02 -1.816619e-02 2.344489e-02 1.394003e-02 -3.499619e-02 -4.617387e-02 5.959097e-02 < Electronic Dipole moment(SCF): 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 > Electronic Dipole moment(SCF): 5.523546e-03 -6.147465e-03 -1.298534e-02 1.539220e-02 1.403946e-02 -1.562530e-02 -3.300544e-02 3.912308e-02 < Core Dipole moment: -3.916705e-05 -7.621397e-03 -5.180820e-03 9.215646e-03 -9.955272e-05 -1.937166e-02 -1.316833e-02 2.342384e-02 > Core Dipole moment: -3.911892e-05 -7.621092e-03 -5.180857e-03 9.215414e-03 -9.943040e-05 -1.937089e-02 -1.316843e-02 2.342325e-02 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283136e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726716e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839928e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868362e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763938e-02 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283135e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726717e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839927e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868361e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763939e-02 < Excitation energies: 1 2.779762e-01 7.564178e+00 6.418890e-01 (6 -> 9) < Excitation energies: 2 2.786173e-01 7.581624e+00 8.819449e-01 (6 -> 7) < Excitation energies: 3 2.832571e-01 7.707880e+00 8.987384e-01 (5 -> 7) > Excitation energies: 1 2.779762e-01 7.564178e+00 6.418892e-01 (6 -> 9) > Excitation energies: 2 2.786173e-01 7.581624e+00 8.819462e-01 (6 -> 7) > Excitation energies: 3 2.832571e-01 7.707879e+00 8.987385e-01 (5 -> 7) < Total dipole moment: 0 5.484051e-03 -1.376863e-02 -1.816611e-02 2.344478e-02 1.393907e-02 -3.499637e-02 -4.617366e-02 5.959069e-02 < Total dipole moment: 1 1.047777e-02 -9.544173e-03 4.997571e-04 1.418184e-02 2.663183e-02 -2.425887e-02 1.270256e-03 3.604665e-02 < Total dipole moment: 2 3.050432e-02 -1.510874e-02 -1.563291e-02 3.745898e-02 7.753426e-02 -3.840259e-02 -3.973490e-02 9.521126e-02 < Total dipole moment: 3 -2.208451e-02 -1.218992e-02 -2.703211e-02 3.697370e-02 -5.613323e-02 -3.098370e-02 -6.870878e-02 9.397780e-02 < Total dipole moment: 4 1.985772e-02 -2.307295e-02 -4.269314e-02 5.243467e-02 5.047330e-02 -5.864561e-02 -1.085152e-01 1.332757e-01 > Total dipole moment: 0 5.484427e-03 -1.376856e-02 -1.816619e-02 2.344489e-02 1.394003e-02 -3.499619e-02 -4.617387e-02 5.959097e-02 > Total dipole moment: 1 1.047808e-02 -9.544182e-03 4.997090e-04 1.418208e-02 2.663263e-02 -2.425890e-02 1.270134e-03 3.604725e-02 > Total dipole moment: 2 3.050473e-02 -1.510874e-02 -1.563299e-02 3.745935e-02 7.753531e-02 -3.840258e-02 -3.973509e-02 9.521219e-02 > Total dipole moment: 3 -2.208365e-02 -1.218988e-02 -2.703220e-02 3.697324e-02 -5.613104e-02 -3.098359e-02 -6.870901e-02 9.397661e-02 > Total dipole moment: 4 1.985776e-02 -2.307269e-02 -4.269334e-02 5.243473e-02 5.047341e-02 -5.864495e-02 -1.085157e-01 1.332758e-01 < Electronic dipole moment: 0 5.523218e-03 -6.147233e-03 -1.298529e-02 1.539195e-02 1.403862e-02 -1.562471e-02 -3.300533e-02 3.912245e-02 < Electronic dipole moment: 1 1.051693e-02 -1.922776e-03 5.680577e-03 1.210669e-02 2.673138e-02 -4.887210e-03 1.443859e-02 3.077214e-02 < Electronic dipole moment: 2 3.054349e-02 -7.487342e-03 -1.045209e-02 3.313927e-02 7.763381e-02 -1.903093e-02 -2.656657e-02 8.423163e-02 < Electronic dipole moment: 3 -2.204534e-02 -4.568526e-03 -2.185129e-02 3.137431e-02 -5.603368e-02 -1.161204e-02 -5.554045e-02 7.974556e-02 < Electronic dipole moment: 4 1.989689e-02 -1.545156e-02 -3.751232e-02 4.518640e-02 5.057286e-02 -3.927395e-02 -9.534683e-02 1.148524e-01 > Electronic dipole moment: 0 5.523546e-03 -6.147465e-03 -1.298534e-02 1.539220e-02 1.403946e-02 -1.562530e-02 -3.300544e-02 3.912308e-02 > Electronic dipole moment: 1 1.051720e-02 -1.923090e-03 5.680566e-03 1.210696e-02 2.673206e-02 -4.888007e-03 1.443856e-02 3.077284e-02 > Electronic dipole moment: 2 3.054385e-02 -7.487643e-03 -1.045213e-02 3.313968e-02 7.763474e-02 -1.903169e-02 -2.656667e-02 8.423269e-02 > Electronic dipole moment: 3 -2.204453e-02 -4.568786e-03 -2.185134e-02 3.137381e-02 -5.603161e-02 -1.161270e-02 -5.554058e-02 7.974429e-02 > Electronic dipole moment: 4 1.989688e-02 -1.545160e-02 -3.751248e-02 4.518655e-02 5.057284e-02 -3.927406e-02 -9.534723e-02 1.148528e-01 < Transition dipole moment: 0 -> 1 -1.723882e-01 -2.820099e-01 -3.626460e-01 4.906724e-01 -4.381672e-01 -7.167979e-01 -9.217543e-01 1.247165e+00 < Transition dipole moment: 0 -> 2 1.330325e-02 8.341701e-02 1.259134e+00 1.261964e+00 3.381351e-02 2.120249e-01 3.200400e+00 3.207594e+00 < Transition dipole moment: 0 -> 3 1.521316e-01 1.280630e+00 -1.607860e-01 1.299619e+00 3.866801e-01 3.255038e+00 -4.086774e-01 3.303303e+00 < Transition dipole moment: 0 -> 4 -1.850264e-03 1.975135e-02 3.445152e-02 3.975483e-02 -4.702904e-03 5.020293e-02 8.756705e-02 1.010467e-01 > Transition dipole moment: 0 -> 1 -1.723879e-01 -2.820085e-01 -3.626387e-01 4.906661e-01 -4.381665e-01 -7.167942e-01 -9.217359e-01 1.247149e+00 > Transition dipole moment: 0 -> 2 1.330321e-02 8.341592e-02 1.259136e+00 1.261967e+00 3.381340e-02 2.120222e-01 3.200406e+00 3.207600e+00 > Transition dipole moment: 0 -> 3 1.521314e-01 1.280631e+00 -1.607829e-01 1.299619e+00 3.866796e-01 3.255039e+00 -4.086695e-01 3.303303e+00 > Transition dipole moment: 0 -> 4 -1.850305e-03 1.975172e-02 3.445082e-02 3.975441e-02 -4.703006e-03 5.020388e-02 8.756527e-02 1.010457e-01 < Beads kinetic 4.267001e-06 1.161119e-04 < Beads harmonic 1.660371e-04 4.518136e-03 > Beads kinetic 1.764482e-04 4.801438e-03 > Beads harmonic 1.224400e-04 3.331790e-03 < (inc. core rep.) -3.606213e+01 -9.813082e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.336531e-11 3.636915e-10 > (inc. core rep.) -3.606254e+01 -9.813194e+02 > Total -3.606224e+01 -9.813112e+02 > Error -1.725745e-04 -4.696028e-03 < Energy of MO: 0 occ -1.295228e+00 -3.524524e+01 < Energy of MO: 1 occ -8.485481e-01 -2.309035e+01 < Energy of MO: 2 occ -5.676455e-01 -1.544654e+01 < Energy of MO: 3 occ -5.617198e-01 -1.528530e+01 < Energy of MO: 4 occ -4.992312e-01 -1.358488e+01 < Energy of MO: 5 occ -4.385481e-01 -1.193360e+01 < Energy of MO: 6 occ -4.311108e-01 -1.173121e+01 < Energy of MO: 7 unocc 1.404750e-01 3.822551e+00 < Energy of MO: 8 unocc 1.504919e-01 4.095125e+00 < Energy of MO: 9 unocc 1.605861e-01 4.369806e+00 < Energy of MO: 10 unocc 1.661583e-01 4.521433e+00 < Energy of MO: 11 unocc 1.793256e-01 4.879736e+00 < Energy of MO: 12 unocc 1.897413e-01 5.163164e+00 < Energy of MO: 13 unocc 1.966583e-01 5.351388e+00 > Energy of MO: 0 occ -1.296593e+00 -3.528238e+01 > Energy of MO: 1 occ -8.489826e-01 -2.310218e+01 > Energy of MO: 2 occ -5.677469e-01 -1.544930e+01 > Energy of MO: 3 occ -5.624189e-01 -1.530432e+01 > Energy of MO: 4 occ -4.997289e-01 -1.359842e+01 > Energy of MO: 5 occ -4.380981e-01 -1.192135e+01 > Energy of MO: 6 occ -4.317480e-01 -1.174855e+01 > Energy of MO: 7 unocc 1.407275e-01 3.829420e+00 > Energy of MO: 8 unocc 1.509289e-01 4.107017e+00 > Energy of MO: 9 unocc 1.615444e-01 4.395883e+00 > Energy of MO: 10 unocc 1.659126e-01 4.514747e+00 > Energy of MO: 11 unocc 1.793013e-01 4.879075e+00 > Energy of MO: 12 unocc 1.903698e-01 5.180268e+00 > Energy of MO: 13 unocc 1.963563e-01 5.343169e+00 < Electronic energy(SCF): -1.229847e+01 -3.346610e+02 > Electronic energy(SCF): -1.229907e+01 -3.346774e+02 < Core repulsion energy: 2.183443e+01 5.941498e+02 > Core repulsion energy: 2.185245e+01 5.946402e+02 < Total Dipole moment(SCF): -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 > Total Dipole moment(SCF): -1.962947e-02 -3.371978e-02 -1.469438e-02 4.169250e-02 -4.989314e-02 -8.570714e-02 -3.734940e-02 1.059718e-01 < Electronic Dipole moment(SCF): -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 > Electronic Dipole moment(SCF): 8.046961e-03 -2.241100e-02 -5.541733e-04 2.381834e-02 2.045334e-02 -5.696308e-02 -1.408568e-03 6.054020e-02 < Core Dipole moment: -3.045744e-02 -2.887410e-02 -1.200775e-02 4.365267e-02 -7.741512e-02 -7.339065e-02 -3.052066e-02 1.109540e-01 > Core Dipole moment: -2.767643e-02 -1.130878e-02 -1.414021e-02 3.307293e-02 -7.034648e-02 -2.874406e-02 -3.594083e-02 8.406302e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699626e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688014e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322699e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632487e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909196e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.796261e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.335126e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698848e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685636e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257787e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.741036e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.820017e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.838223e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.849339e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338444e-02 < Excitation energies: 1 2.784002e-01 7.575714e+00 -6.042966e-01 (6 -> 9) < Excitation energies: 2 2.786828e-01 7.583405e+00 7.942513e-01 (6 -> 7) < Excitation energies: 3 2.840493e-01 7.729437e+00 8.977196e-01 (5 -> 7) < Excitation energies: 4 2.894126e-01 7.875381e+00 8.658216e-01 (6 -> 8) > Excitation energies: 1 2.785952e-01 7.581022e+00 -6.391885e-01 (6 -> 9) > Excitation energies: 2 2.791890e-01 7.597180e+00 9.099823e-01 (6 -> 7) > Excitation energies: 3 2.837475e-01 7.721225e+00 9.016569e-01 (5 -> 7) > Excitation energies: 4 2.901078e-01 7.894298e+00 8.681940e-01 (6 -> 8) < Total dipole moment: 0 -4.142911e-02 -3.781978e-02 -9.698461e-03 5.692774e-02 -1.053023e-01 -9.612832e-02 -2.465103e-02 1.446959e-01 < Total dipole moment: 1 -3.900995e-02 -2.774691e-02 1.056243e-02 4.902277e-02 -9.915342e-02 -7.052564e-02 2.684703e-02 1.246035e-01 < Total dipole moment: 2 -2.870082e-02 -3.022494e-02 -3.169379e-03 4.180106e-02 -7.295021e-02 -7.682414e-02 -8.055760e-03 1.062477e-01 < Total dipole moment: 3 -1.184591e-01 -4.321059e-02 -1.903033e-02 1.275221e-01 -3.010932e-01 -1.098304e-01 -4.837027e-02 3.241288e-01 < Total dipole moment: 4 3.885141e-02 -7.279616e-02 -2.989117e-02 8.776215e-02 9.875045e-02 -1.850294e-01 -7.597579e-02 2.230692e-01 > Total dipole moment: 0 -1.962947e-02 -3.371978e-02 -1.469438e-02 4.169250e-02 -4.989314e-02 -8.570714e-02 -3.734940e-02 1.059718e-01 > Total dipole moment: 1 -1.962155e-02 -2.160789e-02 3.904041e-03 2.944737e-02 -4.987301e-02 -5.492178e-02 9.923083e-03 7.484776e-02 > Total dipole moment: 2 -7.420309e-03 -3.604106e-02 -1.060460e-02 3.829460e-02 -1.886055e-02 -9.160725e-02 -2.695420e-02 9.733518e-02 > Total dipole moment: 3 -6.833151e-02 -3.945875e-02 -2.065130e-02 8.156387e-02 -1.736814e-01 -1.002941e-01 -5.249039e-02 2.073147e-01 > Total dipole moment: 4 4.241694e-02 -6.018495e-02 -3.955708e-02 8.358342e-02 1.078131e-01 -1.529749e-01 -1.005441e-01 2.124479e-01 < Electronic dipole moment: 0 -1.097167e-02 -8.945688e-03 2.309290e-03 1.434349e-02 -2.788721e-02 -2.273768e-02 5.869630e-03 3.645752e-02 < Electronic dipole moment: 1 -8.552505e-03 1.127182e-03 2.257018e-02 2.416256e-02 -2.173830e-02 2.865010e-03 5.736770e-02 6.141510e-02 < Electronic dipole moment: 2 1.756628e-03 -1.350841e-03 8.838372e-03 9.111933e-03 4.464905e-03 -3.433495e-03 2.246490e-02 2.316023e-02 < Electronic dipole moment: 3 -8.800170e-02 -1.433650e-02 -7.022575e-03 8.943797e-02 -2.236780e-01 -3.643975e-02 -1.784961e-02 2.273287e-01 < Electronic dipole moment: 4 6.930885e-02 -4.392206e-02 -1.788342e-02 8.398024e-02 1.761656e-01 -1.116388e-01 -4.545513e-02 2.134565e-01 > Electronic dipole moment: 0 8.046961e-03 -2.241100e-02 -5.541733e-04 2.381834e-02 2.045334e-02 -5.696308e-02 -1.408568e-03 6.054020e-02 > Electronic dipole moment: 1 8.054880e-03 -1.029910e-02 1.804425e-02 2.228335e-02 2.047347e-02 -2.617772e-02 4.586391e-02 5.663863e-02 > Electronic dipole moment: 2 2.025612e-02 -2.473228e-02 3.535612e-03 3.216359e-02 5.148593e-02 -6.286319e-02 8.986631e-03 8.175170e-02 > Electronic dipole moment: 3 -4.065509e-02 -2.814996e-02 -6.511097e-03 4.987636e-02 -1.033349e-01 -7.155009e-02 -1.654956e-02 1.267731e-01 > Electronic dipole moment: 4 7.009336e-02 -4.887617e-02 -2.541687e-02 8.915143e-02 1.781596e-01 -1.242309e-01 -6.460326e-02 2.266004e-01 < Transition dipole moment: 0 -> 1 1.594488e-01 3.053605e-01 6.777891e-01 7.603072e-01 4.052785e-01 7.761490e-01 1.722769e+00 1.932509e+00 < Transition dipole moment: 0 -> 2 1.892276e-02 7.247573e-02 1.095486e+00 1.098044e+00 4.809686e-02 1.842150e-01 2.784448e+00 2.790949e+00 < Transition dipole moment: 0 -> 3 1.728707e-01 1.275440e+00 -2.319847e-01 1.307842e+00 4.393935e-01 3.241847e+00 -5.896465e-01 3.324202e+00 < Transition dipole moment: 0 -> 4 9.374227e-03 3.212016e-02 1.259053e-01 1.302756e-01 2.382691e-02 8.164132e-02 3.200194e-01 3.311276e-01 > Transition dipole moment: 0 -> 1 -1.338453e-01 -2.098882e-01 -7.225180e-02 2.592063e-01 -3.402008e-01 -5.334826e-01 -1.836458e-01 6.588369e-01 > Transition dipole moment: 0 -> 2 -3.072859e-02 -4.931854e-02 -1.306582e+00 1.307873e+00 -7.810430e-02 -1.253552e-01 -3.321000e+00 3.324283e+00 > Transition dipole moment: 0 -> 3 1.623535e-01 1.296227e+00 -6.160898e-02 1.307807e+00 4.126614e-01 3.294682e+00 -1.565944e-01 3.324115e+00 > Transition dipole moment: 0 -> 4 -4.552780e-03 -4.977115e-02 -8.569875e-02 9.920772e-02 -1.157202e-02 -1.265057e-01 -2.178245e-01 2.521609e-01 < Energy of MO: 0 occ -1.297328e+00 -3.530237e+01 < Energy of MO: 1 occ -8.478270e-01 -2.307073e+01 < Energy of MO: 2 occ -5.670897e-01 -1.543142e+01 < Energy of MO: 3 occ -5.634401e-01 -1.533211e+01 < Energy of MO: 4 occ -5.009875e-01 -1.363267e+01 < Energy of MO: 5 occ -4.362402e-01 -1.187080e+01 < Energy of MO: 6 occ -4.318282e-01 -1.175074e+01 < Energy of MO: 7 unocc 1.407359e-01 3.829649e+00 < Energy of MO: 8 unocc 1.507082e-01 4.101012e+00 < Energy of MO: 9 unocc 1.614999e-01 4.394671e+00 < Energy of MO: 10 unocc 1.651244e-01 4.493300e+00 < Energy of MO: 11 unocc 1.794537e-01 4.883223e+00 < Energy of MO: 12 unocc 1.913576e-01 5.207146e+00 < Energy of MO: 13 unocc 1.954285e-01 5.317922e+00 > Energy of MO: 0 occ -1.297337e+00 -3.530262e+01 > Energy of MO: 1 occ -8.478372e-01 -2.307101e+01 > Energy of MO: 2 occ -5.670927e-01 -1.543150e+01 > Energy of MO: 3 occ -5.634402e-01 -1.533211e+01 > Energy of MO: 4 occ -5.009917e-01 -1.363279e+01 > Energy of MO: 5 occ -4.362432e-01 -1.187088e+01 > Energy of MO: 6 occ -4.318295e-01 -1.175077e+01 > Energy of MO: 7 unocc 1.407360e-01 3.829652e+00 > Energy of MO: 8 unocc 1.507127e-01 4.101133e+00 > Energy of MO: 9 unocc 1.615026e-01 4.394745e+00 > Energy of MO: 10 unocc 1.651269e-01 4.493367e+00 > Energy of MO: 11 unocc 1.794554e-01 4.883268e+00 > Energy of MO: 12 unocc 1.913612e-01 5.207245e+00 > Energy of MO: 13 unocc 1.954299e-01 5.317960e+00 < Electronic energy(SCF): -1.229899e+01 -3.346752e+02 > Electronic energy(SCF): -1.229899e+01 -3.346753e+02 < Core repulsion energy: 2.185804e+01 5.947924e+02 > Core repulsion energy: 2.185817e+01 5.947959e+02 < Total Dipole moment(SCF): -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 > Total Dipole moment(SCF): -2.939071e-02 -3.841414e-02 -3.162724e-02 5.779051e-02 -7.470376e-02 -9.763903e-02 -8.038843e-02 1.468888e-01 < Electronic Dipole moment(SCF): 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 > Electronic Dipole moment(SCF): 3.308158e-02 -1.892619e-02 2.590672e-02 4.608417e-02 8.408502e-02 -4.810560e-02 6.584834e-02 1.171343e-01 < Core Dipole moment: -6.250327e-02 -1.948917e-02 -5.753297e-02 8.715807e-02 -1.588675e-01 -4.953654e-02 -1.462342e-01 2.215337e-01 > Core Dipole moment: -6.247230e-02 -1.948795e-02 -5.753396e-02 8.713624e-02 -1.587888e-01 -4.953344e-02 -1.462368e-01 2.214783e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706970e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667552e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070162e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663332e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915517e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911584e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975393e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209235e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706915e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667528e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070113e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663370e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915509e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911055e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974882e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209507e-02 < Excitation energies: 1 2.777835e-01 7.558933e+00 -6.164728e-01 (6 -> 9) < Excitation energies: 2 2.792216e-01 7.598068e+00 8.902903e-01 (6 -> 7) < Excitation energies: 3 2.825085e-01 7.687509e+00 8.885039e-01 (5 -> 7) < Excitation energies: 4 2.906611e-01 7.909355e+00 8.426006e-01 (6 -> 8) > Excitation energies: 1 2.777850e-01 7.558976e+00 -6.163994e-01 (6 -> 9) > Excitation energies: 2 2.792215e-01 7.598065e+00 8.901647e-01 (6 -> 7) > Excitation energies: 3 2.825100e-01 7.687549e+00 8.885247e-01 (5 -> 7) > Excitation energies: 4 2.906636e-01 7.909423e+00 8.425559e-01 (6 -> 8) < Total dipole moment: 0 -2.914539e-02 -3.829319e-02 -3.162681e-02 5.758539e-02 -7.408020e-02 -9.733161e-02 -8.038734e-02 1.463675e-01 < Total dipole moment: 1 -2.443196e-02 -2.305896e-02 1.580766e-02 3.712840e-02 -6.209985e-02 -5.861004e-02 4.017907e-02 9.437100e-02 < Total dipole moment: 2 -2.220617e-02 -3.710114e-02 -1.569482e-02 4.599930e-02 -5.644247e-02 -9.430170e-02 -3.989227e-02 1.169186e-01 < Total dipole moment: 3 -1.047731e-01 -4.938637e-02 -4.972573e-02 1.260518e-01 -2.663067e-01 -1.255277e-01 -1.263902e-01 3.203918e-01 < Total dipole moment: 4 9.040900e-02 -7.035023e-02 -9.213614e-02 1.470102e-01 2.297968e-01 -1.788125e-01 -2.341868e-01 3.736628e-01 > Total dipole moment: 0 -2.939071e-02 -3.841414e-02 -3.162724e-02 5.779051e-02 -7.470376e-02 -9.763903e-02 -8.038843e-02 1.468888e-01 > Total dipole moment: 1 -2.468205e-02 -2.313443e-02 1.580439e-02 3.733878e-02 -6.273553e-02 -5.880187e-02 4.017075e-02 9.490572e-02 > Total dipole moment: 2 -2.253990e-02 -3.721784e-02 -1.568686e-02 4.625248e-02 -5.729072e-02 -9.459833e-02 -3.987204e-02 1.175621e-01 > Total dipole moment: 3 -1.050918e-01 -4.953050e-02 -4.974467e-02 1.263807e-01 -2.671168e-01 -1.258940e-01 -1.264384e-01 3.212279e-01 > Total dipole moment: 4 9.014691e-02 -7.063210e-02 -9.211658e-02 1.469722e-01 2.291306e-01 -1.795289e-01 -2.341370e-01 3.735661e-01 < Electronic dipole moment: 0 3.335788e-02 -1.880402e-02 2.590616e-02 4.623277e-02 8.478730e-02 -4.779507e-02 6.584690e-02 1.175120e-01 < Electronic dipole moment: 1 3.807131e-02 -3.569789e-03 7.334063e-02 8.271043e-02 9.676764e-02 -9.073502e-03 1.864133e-01 2.102290e-01 < Electronic dipole moment: 2 4.029710e-02 -1.761197e-02 4.183814e-02 6.069981e-02 1.024250e-01 -4.476517e-02 1.063420e-01 1.542836e-01 < Electronic dipole moment: 3 -4.226982e-02 -2.989720e-02 7.807232e-03 5.235965e-02 -1.074392e-01 -7.599111e-02 1.984401e-02 1.330850e-01 < Electronic dipole moment: 4 1.529123e-01 -5.086106e-02 -3.460317e-02 1.648223e-01 3.886643e-01 -1.292759e-01 -8.795252e-02 4.189366e-01 > Electronic dipole moment: 0 3.308158e-02 -1.892619e-02 2.590672e-02 4.608417e-02 8.408502e-02 -4.810560e-02 6.584834e-02 1.171343e-01 > Electronic dipole moment: 1 3.779025e-02 -3.646481e-03 7.333835e-02 8.258276e-02 9.605324e-02 -9.268431e-03 1.864075e-01 2.099045e-01 > Electronic dipole moment: 2 3.993240e-02 -1.772989e-02 4.184710e-02 6.049897e-02 1.014981e-01 -4.506489e-02 1.063647e-01 1.537731e-01 > Electronic dipole moment: 3 -4.261952e-02 -3.004255e-02 7.789287e-03 5.272240e-02 -1.083280e-01 -7.636057e-02 1.979840e-02 1.340070e-01 > Electronic dipole moment: 4 1.526192e-01 -5.114415e-02 -3.458262e-02 1.646339e-01 3.879194e-01 -1.299955e-01 -8.790027e-02 4.184576e-01 < Transition dipole moment: 0 -> 1 -1.732410e-01 -2.568245e-01 -2.764059e-01 4.151765e-01 -4.403349e-01 -6.527830e-01 -7.025540e-01 1.055274e+00 < Transition dipole moment: 0 -> 2 1.033283e-03 -1.417631e-01 -1.268280e+00 1.276179e+00 2.626345e-03 -3.603259e-01 -3.223647e+00 3.243723e+00 < Transition dipole moment: 0 -> 3 8.244984e-02 1.278449e+00 -2.117372e-01 1.298485e+00 2.095666e-01 3.249495e+00 -5.381824e-01 3.300421e+00 < Transition dipole moment: 0 -> 4 1.108506e-03 -1.093170e-01 -1.461900e-01 1.825457e-01 2.817542e-03 -2.778561e-01 -3.715780e-01 4.639850e-01 > Transition dipole moment: 0 -> 1 -1.732091e-01 -2.566841e-01 -2.771068e-01 4.155434e-01 -4.402538e-01 -6.524261e-01 -7.043353e-01 1.056206e+00 > Transition dipole moment: 0 -> 2 1.142559e-03 -1.416409e-01 -1.268068e+00 1.275954e+00 2.904097e-03 -3.600152e-01 -3.223107e+00 3.243153e+00 > Transition dipole moment: 0 -> 3 8.240872e-02 1.278492e+00 -2.116848e-01 1.298516e+00 2.094621e-01 3.249603e+00 -5.380491e-01 3.300499e+00 > Transition dipole moment: 0 -> 4 1.123911e-03 -1.093289e-01 -1.461150e-01 1.824929e-01 2.856698e-03 -2.778864e-01 -3.713873e-01 4.638508e-01 < Energy of MO: 1 occ -8.481329e-01 -2.307905e+01 < Energy of MO: 2 occ -5.675619e-01 -1.544427e+01 < Energy of MO: 3 occ -5.620069e-01 -1.529311e+01 < Energy of MO: 4 occ -5.007379e-01 -1.362588e+01 < Energy of MO: 5 occ -4.374478e-01 -1.190366e+01 < Energy of MO: 6 occ -4.308087e-01 -1.172300e+01 < Energy of MO: 7 unocc 1.406766e-01 3.828035e+00 < Energy of MO: 8 unocc 1.507379e-01 4.101820e+00 < Energy of MO: 9 unocc 1.605349e-01 4.368411e+00 < Energy of MO: 10 unocc 1.654825e-01 4.503044e+00 < Energy of MO: 11 unocc 1.799560e-01 4.896892e+00 < Energy of MO: 12 unocc 1.897708e-01 5.163966e+00 < Energy of MO: 13 unocc 1.964028e-01 5.344434e+00 > Energy of MO: 1 occ -8.481327e-01 -2.307905e+01 > Energy of MO: 2 occ -5.675660e-01 -1.544438e+01 > Energy of MO: 3 occ -5.620029e-01 -1.529300e+01 > Energy of MO: 4 occ -5.007376e-01 -1.362587e+01 > Energy of MO: 5 occ -4.374529e-01 -1.190379e+01 > Energy of MO: 6 occ -4.308040e-01 -1.172287e+01 > Energy of MO: 7 unocc 1.406766e-01 3.828037e+00 > Energy of MO: 8 unocc 1.507384e-01 4.101833e+00 > Energy of MO: 9 unocc 1.605315e-01 4.368320e+00 > Energy of MO: 10 unocc 1.654863e-01 4.503147e+00 > Energy of MO: 11 unocc 1.799554e-01 4.896875e+00 > Energy of MO: 12 unocc 1.897676e-01 5.163880e+00 > Energy of MO: 13 unocc 1.964054e-01 5.344505e+00 < Total Dipole moment(SCF): 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 > Total Dipole moment(SCF): 5.474971e-03 -1.376067e-02 -1.815095e-02 2.342623e-02 1.391599e-02 -3.497614e-02 -4.613511e-02 5.954354e-02 < Electronic Dipole moment(SCF): 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 > Electronic Dipole moment(SCF): 5.522016e-03 -6.149095e-03 -1.297232e-02 1.538133e-02 1.403557e-02 -1.562944e-02 -3.297236e-02 3.909544e-02 < Core Dipole moment: -4.723767e-05 -7.612794e-03 -5.178474e-03 9.207250e-03 -1.200662e-04 -1.934980e-02 -1.316237e-02 2.340250e-02 > Core Dipole moment: -4.704510e-05 -7.611574e-03 -5.178624e-03 9.206325e-03 -1.195767e-04 -1.934670e-02 -1.316275e-02 2.340015e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688997e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283010e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726540e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839829e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868250e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763797e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254585e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688995e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283029e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.724418e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.841940e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.870320e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.761709e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254576e-02 < Excitation energies: 1 2.779739e-01 7.564115e+00 6.418197e-01 (6 -> 9) < Excitation energies: 2 2.786154e-01 7.581573e+00 8.817682e-01 (6 -> 7) < Excitation energies: 3 2.832535e-01 7.707783e+00 8.987556e-01 (5 -> 7) < Excitation energies: 4 2.893205e-01 7.872875e+00 8.724910e-01 (6 -> 8) > Excitation energies: 1 2.779713e-01 7.564045e+00 6.413867e-01 (6 -> 9) > Excitation energies: 2 2.786143e-01 7.581541e+00 8.797602e-01 (6 -> 7) > Excitation energies: 3 2.832578e-01 7.707897e+00 8.987823e-01 (5 -> 7) > Excitation energies: 4 2.893157e-01 7.872745e+00 8.724617e-01 (6 -> 8) < Total dipole moment: 0 5.468940e-03 -1.375783e-02 -1.815555e-02 2.342672e-02 1.390066e-02 -3.496893e-02 -4.614681e-02 5.954480e-02 < Total dipole moment: 1 1.046682e-02 -9.536029e-03 5.000961e-04 1.416828e-02 2.660401e-02 -2.423817e-02 1.271118e-03 3.601219e-02 < Total dipole moment: 2 3.047246e-02 -1.509501e-02 -1.562129e-02 3.742266e-02 7.745329e-02 -3.836770e-02 -3.970538e-02 9.511893e-02 < Total dipole moment: 3 -2.210254e-02 -1.218429e-02 -2.701763e-02 3.697204e-02 -5.617906e-02 -3.096939e-02 -6.867198e-02 9.397356e-02 < Total dipole moment: 4 1.986215e-02 -2.305331e-02 -4.266696e-02 5.240638e-02 5.048455e-02 -5.859567e-02 -1.084486e-01 1.332038e-01 > Total dipole moment: 0 5.474971e-03 -1.376067e-02 -1.815095e-02 2.342623e-02 1.391599e-02 -3.497614e-02 -4.613511e-02 5.954354e-02 > Total dipole moment: 1 1.057024e-02 -9.555088e-03 5.063142e-04 1.425784e-02 2.686688e-02 -2.428662e-02 1.286923e-03 3.623983e-02 > Total dipole moment: 2 3.046359e-02 -1.507845e-02 -1.562456e-02 3.741012e-02 7.743075e-02 -3.832561e-02 -3.971367e-02 9.508706e-02 > Total dipole moment: 3 -2.213467e-02 -1.217363e-02 -2.700093e-02 3.697554e-02 -5.626072e-02 -3.094229e-02 -6.862952e-02 9.398248e-02 > Total dipole moment: 4 1.990705e-02 -2.308603e-02 -4.265467e-02 5.242782e-02 5.059868e-02 -5.867885e-02 -1.084174e-01 1.332583e-01 < Electronic dipole moment: 0 5.516178e-03 -6.145038e-03 -1.297708e-02 1.538162e-02 1.402073e-02 -1.561913e-02 -3.298444e-02 3.909618e-02 < Electronic dipole moment: 1 1.051406e-02 -1.923235e-03 5.678570e-03 1.210332e-02 2.672407e-02 -4.888376e-03 1.443349e-02 3.076358e-02 < Electronic dipole moment: 2 3.051970e-02 -7.482217e-03 -1.044282e-02 3.311326e-02 7.757336e-02 -1.901790e-02 -2.654301e-02 8.416554e-02 < Electronic dipole moment: 3 -2.205530e-02 -4.571499e-03 -2.183916e-02 3.137329e-02 -5.605899e-02 -1.161959e-02 -5.550961e-02 7.974297e-02 < Electronic dipole moment: 4 1.990938e-02 -1.544051e-02 -3.748848e-02 4.516834e-02 5.060461e-02 -3.924587e-02 -9.528624e-02 1.148065e-01 > Electronic dipole moment: 0 5.522016e-03 -6.149095e-03 -1.297232e-02 1.538133e-02 1.403557e-02 -1.562944e-02 -3.297236e-02 3.909544e-02 > Electronic dipole moment: 1 1.061729e-02 -1.943514e-03 5.684938e-03 1.219929e-02 2.698646e-02 -4.939920e-03 1.444967e-02 3.100750e-02 > Electronic dipole moment: 2 3.051064e-02 -7.466877e-03 -1.044593e-02 3.310243e-02 7.755033e-02 -1.897891e-02 -2.655092e-02 8.413800e-02 > Electronic dipole moment: 3 -2.208762e-02 -4.562058e-03 -2.182230e-02 3.138293e-02 -5.614115e-02 -1.159560e-02 -5.546677e-02 7.976747e-02 > Electronic dipole moment: 4 1.995409e-02 -1.547446e-02 -3.747605e-02 4.518936e-02 5.071826e-02 -3.933215e-02 -9.525463e-02 1.148599e-01 < Transition dipole moment: 0 -> 1 -1.725004e-01 -2.819291e-01 -3.635306e-01 4.913195e-01 -4.384523e-01 -7.165924e-01 -9.240028e-01 1.248810e+00 < Transition dipole moment: 0 -> 2 1.314559e-02 8.343268e-02 1.258857e+00 1.261687e+00 3.341277e-02 2.120648e-01 3.199696e+00 3.206890e+00 < Transition dipole moment: 0 -> 3 1.520208e-01 1.280683e+00 -1.609388e-01 1.299677e+00 3.863985e-01 3.255172e+00 -4.090657e-01 3.303450e+00 < Transition dipole moment: 0 -> 4 -1.849959e-03 1.973627e-02 3.446496e-02 3.975898e-02 -4.702129e-03 5.016461e-02 8.760122e-02 1.010573e-01 > Transition dipole moment: 0 -> 1 -1.726337e-01 -2.835382e-01 -3.740179e-01 5.000856e-01 -4.387911e-01 -7.206822e-01 -9.506588e-01 1.271091e+00 > Transition dipole moment: 0 -> 2 1.198280e-02 8.571643e-02 1.255121e+00 1.258101e+00 3.045725e-02 2.178695e-01 3.190199e+00 3.197775e+00 > Transition dipole moment: 0 -> 3 1.518661e-01 1.280185e+00 -1.661358e-01 1.299822e+00 3.860052e-01 3.253907e+00 -4.222751e-01 3.303820e+00 > Transition dipole moment: 0 -> 4 -1.931144e-03 1.934295e-02 3.449629e-02 3.959638e-02 -4.908479e-03 4.916489e-02 8.768084e-02 1.006440e-01 < Beads kinetic 1.706718e-05 4.644254e-04 < Beads harmonic 1.659248e-04 4.515080e-03 > Beads kinetic 2.334438e-04 6.352379e-03 > Beads harmonic 1.223776e-04 3.330091e-03 < (inc. core rep.) -3.606214e+01 -9.813086e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.147616e-11 1.672865e-09 > (inc. core rep.) -3.606255e+01 -9.813198e+02 > Total -3.606219e+01 -9.813101e+02 > Error -2.148309e-04 -5.845894e-03 < Energy of MO: 0 occ -1.295221e+00 -3.524504e+01 < Energy of MO: 1 occ -8.485452e-01 -2.309027e+01 < Energy of MO: 2 occ -5.676408e-01 -1.544642e+01 < Energy of MO: 3 occ -5.617151e-01 -1.528517e+01 < Energy of MO: 4 occ -4.992414e-01 -1.358516e+01 < Energy of MO: 5 occ -4.385415e-01 -1.193342e+01 < Energy of MO: 6 occ -4.311048e-01 -1.173105e+01 < Energy of MO: 7 unocc 1.404735e-01 3.822508e+00 < Energy of MO: 8 unocc 1.504927e-01 4.095149e+00 < Energy of MO: 9 unocc 1.605817e-01 4.369684e+00 < Energy of MO: 10 unocc 1.661546e-01 4.521332e+00 < Energy of MO: 11 unocc 1.793285e-01 4.879817e+00 < Energy of MO: 12 unocc 1.897405e-01 5.163143e+00 < Energy of MO: 13 unocc 1.966540e-01 5.351269e+00 > Energy of MO: 0 occ -1.296592e+00 -3.528235e+01 > Energy of MO: 1 occ -8.489848e-01 -2.310224e+01 > Energy of MO: 2 occ -5.677427e-01 -1.544919e+01 > Energy of MO: 3 occ -5.624175e-01 -1.530428e+01 > Energy of MO: 4 occ -4.997394e-01 -1.359871e+01 > Energy of MO: 5 occ -4.380919e-01 -1.192118e+01 > Energy of MO: 6 occ -4.317458e-01 -1.174850e+01 > Energy of MO: 7 unocc 1.407263e-01 3.829388e+00 > Energy of MO: 8 unocc 1.509318e-01 4.107095e+00 > Energy of MO: 9 unocc 1.615456e-01 4.395915e+00 > Energy of MO: 10 unocc 1.659083e-01 4.514629e+00 > Energy of MO: 11 unocc 1.793039e-01 4.879146e+00 > Energy of MO: 12 unocc 1.903733e-01 5.180363e+00 > Energy of MO: 13 unocc 1.963513e-01 5.343033e+00 < Electronic energy(SCF): -1.229847e+01 -3.346611e+02 > Electronic energy(SCF): -1.229908e+01 -3.346776e+02 < Core repulsion energy: 2.183432e+01 5.941468e+02 > Core repulsion energy: 2.185243e+01 5.946397e+02 < Total Dipole moment(SCF): -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 > Total Dipole moment(SCF): -1.975766e-02 -3.374561e-02 -1.475005e-02 4.179349e-02 -5.021898e-02 -8.577281e-02 -3.749089e-02 1.062285e-01 < Electronic Dipole moment(SCF): -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 > Electronic Dipole moment(SCF): 7.905659e-03 -2.247032e-02 -4.948232e-04 2.382560e-02 2.009418e-02 -5.711386e-02 -1.257715e-03 6.055866e-02 < Core Dipole moment: -3.045425e-02 -2.883894e-02 -1.203793e-02 4.363551e-02 -7.740700e-02 -7.330129e-02 -3.059737e-02 1.109104e-01 > Core Dipole moment: -2.766332e-02 -1.127530e-02 -1.425523e-02 3.309990e-02 -7.031317e-02 -2.865895e-02 -3.623318e-02 8.413156e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699553e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687930e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322590e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.632013e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880446e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908965e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795914e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334901e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698767e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685560e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.257539e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740753e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819968e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.837672e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848965e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338369e-02 < Excitation energies: 1 2.783943e-01 7.575556e+00 -6.031469e-01 (6 -> 9) < Excitation energies: 2 2.786796e-01 7.583318e+00 7.919319e-01 (6 -> 7) < Excitation energies: 3 2.840441e-01 7.729296e+00 8.977411e-01 (5 -> 7) < Excitation energies: 4 2.894095e-01 7.875295e+00 8.658144e-01 (6 -> 8) > Excitation energies: 1 2.785929e-01 7.580959e+00 -6.391295e-01 (6 -> 9) > Excitation energies: 2 2.791859e-01 7.597097e+00 9.100225e-01 (6 -> 7) > Excitation energies: 3 2.837424e-01 7.721086e+00 9.016877e-01 (5 -> 7) > Excitation energies: 4 2.901086e-01 7.894319e+00 8.681320e-01 (6 -> 8) < Total dipole moment: 0 -4.138448e-02 -3.776407e-02 -9.708656e-03 5.685998e-02 -1.051889e-01 -9.598671e-02 -2.467695e-02 1.445237e-01 < Total dipole moment: 1 -3.891886e-02 -2.778210e-02 1.055298e-02 4.896824e-02 -9.892190e-02 -7.061508e-02 2.682300e-02 1.244649e-01 < Total dipole moment: 2 -2.866122e-02 -3.005749e-02 -3.149582e-03 4.165139e-02 -7.284957e-02 -7.639854e-02 -8.005441e-03 1.058673e-01 < Total dipole moment: 3 -1.183693e-01 -4.315037e-02 -1.905589e-02 1.274220e-01 -3.008647e-01 -1.096773e-01 -4.843526e-02 3.238744e-01 < Total dipole moment: 4 3.886548e-02 -7.272567e-02 -2.994222e-02 8.772734e-02 9.878622e-02 -1.848503e-01 -7.610555e-02 2.229807e-01 > Total dipole moment: 0 -1.975766e-02 -3.374561e-02 -1.475005e-02 4.179349e-02 -5.021898e-02 -8.577281e-02 -3.749089e-02 1.062285e-01 > Total dipole moment: 1 -1.973967e-02 -2.159628e-02 3.937836e-03 2.952220e-02 -5.017324e-02 -5.489227e-02 1.000898e-02 7.503795e-02 > Total dipole moment: 2 -7.615542e-03 -3.606979e-02 -1.061573e-02 3.836301e-02 -1.935678e-02 -9.168029e-02 -2.698251e-02 9.750905e-02 > Total dipole moment: 3 -6.844217e-02 -3.950119e-02 -2.071325e-02 8.169280e-02 -1.739627e-01 -1.004020e-01 -5.264784e-02 2.076424e-01 > Total dipole moment: 4 4.224367e-02 -6.027579e-02 -3.976457e-02 8.365954e-02 1.073727e-01 -1.532058e-01 -1.010715e-01 2.126414e-01 < Electronic dipole moment: 0 -1.093022e-02 -8.925129e-03 2.329272e-03 1.430221e-02 -2.778186e-02 -2.268542e-02 5.920421e-03 3.635260e-02 < Electronic dipole moment: 1 -8.464611e-03 1.056836e-03 2.259091e-02 2.414779e-02 -2.151490e-02 2.686209e-03 5.742037e-02 6.137757e-02 < Electronic dipole moment: 2 1.793032e-03 -1.218553e-03 8.888346e-03 9.148909e-03 4.557433e-03 -3.097255e-03 2.259193e-02 2.325421e-02 < Electronic dipole moment: 3 -8.791500e-02 -1.431143e-02 -7.017965e-03 8.934829e-02 -2.234577e-01 -3.637602e-02 -1.783789e-02 2.271007e-01 < Electronic dipole moment: 4 6.931974e-02 -4.388673e-02 -1.790429e-02 8.397520e-02 1.761932e-01 -1.115490e-01 -4.550818e-02 2.134437e-01 > Electronic dipole moment: 0 7.905659e-03 -2.247032e-02 -4.948232e-04 2.382560e-02 2.009418e-02 -5.711386e-02 -1.257715e-03 6.055866e-02 > Electronic dipole moment: 1 7.923656e-03 -1.032098e-02 1.819306e-02 2.236726e-02 2.013993e-02 -2.623332e-02 4.624216e-02 5.685192e-02 > Electronic dipole moment: 2 2.004778e-02 -2.479450e-02 3.639492e-03 3.209247e-02 5.095639e-02 -6.302134e-02 9.250667e-03 8.157093e-02 > Electronic dipole moment: 3 -4.077885e-02 -2.822590e-02 -6.458025e-03 5.001321e-02 -1.036495e-01 -7.174309e-02 -1.641467e-02 1.271209e-01 > Electronic dipole moment: 4 6.990699e-02 -4.900049e-02 -2.550934e-02 8.909973e-02 1.776859e-01 -1.245468e-01 -6.483830e-02 2.264690e-01 < Transition dipole moment: 0 -> 1 1.597241e-01 3.057038e-01 6.833179e-01 7.654345e-01 4.059782e-01 7.770217e-01 1.736821e+00 1.945541e+00 < Transition dipole moment: 0 -> 2 1.797942e-02 7.140032e-02 1.091981e+00 1.094461e+00 4.569915e-02 1.814815e-01 2.775540e+00 2.781843e+00 < Transition dipole moment: 0 -> 3 1.726465e-01 1.275490e+00 -2.323253e-01 1.307921e+00 4.388238e-01 3.241973e+00 -5.905122e-01 3.324404e+00 < Transition dipole moment: 0 -> 4 9.357153e-03 3.215721e-02 1.258488e-01 1.302289e-01 2.378352e-02 8.173550e-02 3.198757e-01 3.310088e-01 > Transition dipole moment: 0 -> 1 -1.339660e-01 -2.094262e-01 -7.005897e-02 2.582915e-01 -3.405077e-01 -5.323084e-01 -1.780722e-01 6.565115e-01 > Transition dipole moment: 0 -> 2 -3.085490e-02 -4.942090e-02 -1.306672e+00 1.307970e+00 -7.842536e-02 -1.256154e-01 -3.321229e+00 3.324529e+00 > Transition dipole moment: 0 -> 3 1.621376e-01 1.296352e+00 -6.138668e-02 1.307893e+00 4.121126e-01 3.294999e+00 -1.560294e-01 3.324334e+00 > Transition dipole moment: 0 -> 4 -4.551092e-03 -5.001425e-02 -8.562409e-02 9.926542e-02 -1.156772e-02 -1.271236e-01 -2.176348e-01 2.523076e-01 < Energy of MO: 0 occ -1.297320e+00 -3.530215e+01 < Energy of MO: 1 occ -8.478243e-01 -2.307066e+01 < Energy of MO: 2 occ -5.670846e-01 -1.543128e+01 < Energy of MO: 3 occ -5.634358e-01 -1.533199e+01 < Energy of MO: 4 occ -5.009962e-01 -1.363291e+01 < Energy of MO: 5 occ -4.362339e-01 -1.187062e+01 < Energy of MO: 6 occ -4.318231e-01 -1.175060e+01 < Energy of MO: 7 unocc 1.407344e-01 3.829608e+00 < Energy of MO: 8 unocc 1.507087e-01 4.101025e+00 < Energy of MO: 9 unocc 1.614957e-01 4.394556e+00 < Energy of MO: 10 unocc 1.651190e-01 4.493152e+00 < Energy of MO: 11 unocc 1.794581e-01 4.883342e+00 < Energy of MO: 12 unocc 1.913561e-01 5.207106e+00 < Energy of MO: 13 unocc 1.954247e-01 5.317820e+00 > Energy of MO: 0 occ -1.297332e+00 -3.530250e+01 > Energy of MO: 1 occ -8.478398e-01 -2.307108e+01 > Energy of MO: 2 occ -5.670885e-01 -1.543139e+01 > Energy of MO: 3 occ -5.634349e-01 -1.533197e+01 > Energy of MO: 4 occ -5.010034e-01 -1.363310e+01 > Energy of MO: 5 occ -4.362380e-01 -1.187073e+01 > Energy of MO: 6 occ -4.318244e-01 -1.175063e+01 > Energy of MO: 7 unocc 1.407342e-01 3.829604e+00 > Energy of MO: 8 unocc 1.507145e-01 4.101184e+00 > Energy of MO: 9 unocc 1.615006e-01 4.394690e+00 > Energy of MO: 10 unocc 1.651216e-01 4.493225e+00 > Energy of MO: 11 unocc 1.794608e-01 4.883416e+00 > Energy of MO: 12 unocc 1.913617e-01 5.207259e+00 > Energy of MO: 13 unocc 1.954266e-01 5.317870e+00 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): -1.229899e+01 -3.346754e+02 < Core repulsion energy: 2.185793e+01 5.947892e+02 > Core repulsion energy: 2.185811e+01 5.947941e+02 < Total Dipole moment(SCF): -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 > Total Dipole moment(SCF): -2.944935e-02 -3.843296e-02 -3.168330e-02 5.786353e-02 -7.485279e-02 -9.768686e-02 -8.053092e-02 1.470744e-01 < Electronic Dipole moment(SCF): 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 > Electronic Dipole moment(SCF): 3.296164e-02 -1.897323e-02 2.583533e-02 4.597736e-02 8.378016e-02 -4.822515e-02 6.566688e-02 1.168628e-01 < Core Dipole moment: -6.247298e-02 -1.946250e-02 -5.751659e-02 8.711958e-02 -1.587905e-01 -4.946874e-02 -1.461926e-01 2.214359e-01 > Core Dipole moment: -6.241099e-02 -1.945973e-02 -5.751863e-02 8.707586e-02 -1.586329e-01 -4.946171e-02 -1.461978e-01 2.213248e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706895e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667492e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.070032e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663015e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915362e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911343e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.975153e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208966e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706798e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667449e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069953e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663112e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915276e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.910868e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.973933e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.209329e-02 < Excitation energies: 1 2.777796e-01 7.558828e+00 -6.164675e-01 (6 -> 9) < Excitation energies: 2 2.792176e-01 7.597958e+00 8.901645e-01 (6 -> 7) < Excitation energies: 3 2.825033e-01 7.687368e+00 8.885402e-01 (5 -> 7) < Excitation energies: 4 2.906579e-01 7.909269e+00 8.426255e-01 (6 -> 8) > Excitation energies: 1 2.777815e-01 7.558881e+00 -6.163157e-01 (6 -> 9) > Excitation energies: 2 2.792168e-01 7.597937e+00 8.899916e-01 (6 -> 7) > Excitation energies: 3 2.825053e-01 7.687422e+00 8.885831e-01 (5 -> 7) > Excitation energies: 4 2.906615e-01 7.909366e+00 8.424994e-01 (6 -> 8) < Total dipole moment: 0 -2.908675e-02 -3.824535e-02 -3.158499e-02 5.750093e-02 -7.393115e-02 -9.721001e-02 -8.028105e-02 1.461528e-01 < Total dipole moment: 1 -2.437215e-02 -2.300992e-02 1.584683e-02 3.707533e-02 -6.194783e-02 -5.848539e-02 4.027864e-02 9.423610e-02 < Total dipole moment: 2 -2.209244e-02 -3.703624e-02 -1.566229e-02 4.588100e-02 -5.615339e-02 -9.413674e-02 -3.980958e-02 1.166179e-01 < Total dipole moment: 3 -1.046797e-01 -4.933309e-02 -4.967262e-02 1.259324e-01 -2.660693e-01 -1.253922e-01 -1.262552e-01 3.200882e-01 < Total dipole moment: 4 9.041246e-02 -7.029687e-02 -9.207038e-02 1.469456e-01 2.298056e-01 -1.786769e-01 -2.340196e-01 3.734986e-01 > Total dipole moment: 0 -2.944935e-02 -3.843296e-02 -3.168330e-02 5.786353e-02 -7.485279e-02 -9.768686e-02 -8.053092e-02 1.470744e-01 > Total dipole moment: 1 -2.472333e-02 -2.313929e-02 1.579453e-02 3.736492e-02 -6.284046e-02 -5.881423e-02 4.014569e-02 9.497217e-02 > Total dipole moment: 2 -2.256398e-02 -3.722000e-02 -1.572145e-02 4.627770e-02 -5.735192e-02 -9.460381e-02 -3.995995e-02 1.176262e-01 > Total dipole moment: 3 -1.051501e-01 -4.954939e-02 -4.985605e-02 1.264805e-01 -2.672650e-01 -1.259420e-01 -1.267215e-01 3.214814e-01 > Total dipole moment: 4 8.998711e-02 -7.071462e-02 -9.222749e-02 1.469835e-01 2.287245e-01 -1.797387e-01 -2.344189e-01 3.735949e-01 < Electronic dipole moment: 0 3.338624e-02 -1.878286e-02 2.593160e-02 4.625889e-02 8.485937e-02 -4.774127e-02 6.591158e-02 1.175784e-01 < Electronic dipole moment: 1 3.810084e-02 -3.547421e-03 7.336342e-02 8.274328e-02 9.684269e-02 -9.016648e-03 1.864713e-01 2.103125e-01 < Electronic dipole moment: 2 4.038054e-02 -1.757374e-02 4.185430e-02 6.075531e-02 1.026371e-01 -4.466800e-02 1.063830e-01 1.544246e-01 < Electronic dipole moment: 3 -4.220671e-02 -2.987059e-02 7.843974e-03 5.229901e-02 -1.072788e-01 -7.592349e-02 1.993740e-02 1.329309e-01 < Electronic dipole moment: 4 1.528854e-01 -5.083437e-02 -3.455379e-02 1.647788e-01 3.885961e-01 -1.292081e-01 -8.782699e-02 4.188261e-01 > Electronic dipole moment: 0 3.296164e-02 -1.897323e-02 2.583533e-02 4.597736e-02 8.378016e-02 -4.822515e-02 6.566688e-02 1.168628e-01 > Electronic dipole moment: 1 3.768766e-02 -3.679563e-03 7.331315e-02 8.251495e-02 9.579249e-02 -9.352517e-03 1.863435e-01 2.097321e-01 > Electronic dipole moment: 2 3.984701e-02 -1.776027e-02 4.179718e-02 6.041701e-02 1.012810e-01 -4.514210e-02 1.062378e-01 1.535648e-01 > Electronic dipole moment: 3 -4.273914e-02 -3.008966e-02 7.662578e-03 5.282742e-02 -1.086321e-01 -7.648031e-02 1.947633e-02 1.342739e-01 > Electronic dipole moment: 4 1.523981e-01 -5.125489e-02 -3.470886e-02 1.644900e-01 3.873574e-01 -1.302770e-01 -8.822115e-02 4.180919e-01 < Transition dipole moment: 0 -> 1 -1.734239e-01 -2.567870e-01 -2.771412e-01 4.157194e-01 -4.407996e-01 -6.526875e-01 -7.044227e-01 1.056654e+00 < Transition dipole moment: 0 -> 2 1.171051e-03 -1.420366e-01 -1.268077e+00 1.276008e+00 2.976515e-03 -3.610211e-01 -3.223132e+00 3.243289e+00 < Transition dipole moment: 0 -> 3 8.234242e-02 1.278475e+00 -2.120916e-01 1.298561e+00 2.092936e-01 3.249559e+00 -5.390831e-01 3.300613e+00 < Transition dipole moment: 0 -> 4 1.091284e-03 -1.092933e-01 -1.461116e-01 1.824687e-01 2.773768e-03 -2.777959e-01 -3.713788e-01 4.637893e-01 > Transition dipole moment: 0 -> 1 -1.733896e-01 -2.565973e-01 -2.780594e-01 4.162009e-01 -4.407124e-01 -6.522054e-01 -7.067567e-01 1.057877e+00 > Transition dipole moment: 0 -> 2 1.380583e-03 -1.421563e-01 -1.267742e+00 1.275688e+00 3.509093e-03 -3.613255e-01 -3.222279e+00 3.242476e+00 > Transition dipole moment: 0 -> 3 8.229424e-02 1.278514e+00 -2.123375e-01 1.298636e+00 2.091711e-01 3.249658e+00 -5.397082e-01 3.300805e+00 > Transition dipole moment: 0 -> 4 1.185994e-03 -1.092143e-01 -1.459761e-01 1.823134e-01 3.014498e-03 -2.775951e-01 -3.710343e-01 4.633946e-01 < Energy of MO: 0 occ -1.296110e+00 -3.526923e+01 < Energy of MO: 1 occ -8.481301e-01 -2.307898e+01 < Energy of MO: 2 occ -5.675557e-01 -1.544410e+01 < Energy of MO: 3 occ -5.620045e-01 -1.529304e+01 < Energy of MO: 4 occ -5.007467e-01 -1.362612e+01 < Energy of MO: 5 occ -4.374403e-01 -1.190345e+01 < Energy of MO: 6 occ -4.308051e-01 -1.172290e+01 < Energy of MO: 7 unocc 1.406749e-01 3.827990e+00 < Energy of MO: 8 unocc 1.507387e-01 4.101843e+00 < Energy of MO: 9 unocc 1.605324e-01 4.368343e+00 < Energy of MO: 10 unocc 1.654776e-01 4.502911e+00 < Energy of MO: 11 unocc 1.799584e-01 4.896958e+00 < Energy of MO: 12 unocc 1.897717e-01 5.163993e+00 < Energy of MO: 13 unocc 1.963974e-01 5.344287e+00 > Energy of MO: 0 occ -1.296115e+00 -3.526937e+01 > Energy of MO: 1 occ -8.481341e-01 -2.307909e+01 > Energy of MO: 2 occ -5.675673e-01 -1.544442e+01 > Energy of MO: 3 occ -5.619958e-01 -1.529281e+01 > Energy of MO: 4 occ -5.007471e-01 -1.362613e+01 > Energy of MO: 5 occ -4.374535e-01 -1.190381e+01 > Energy of MO: 6 occ -4.307953e-01 -1.172263e+01 > Energy of MO: 7 unocc 1.406755e-01 3.828006e+00 > Energy of MO: 8 unocc 1.507415e-01 4.101918e+00 > Energy of MO: 9 unocc 1.605264e-01 4.368180e+00 > Energy of MO: 10 unocc 1.654880e-01 4.503193e+00 > Energy of MO: 11 unocc 1.799574e-01 4.896930e+00 > Energy of MO: 12 unocc 1.897661e-01 5.163841e+00 > Energy of MO: 13 unocc 1.964041e-01 5.344471e+00 < Core repulsion energy: 2.184397e+01 5.944094e+02 > Core repulsion energy: 2.184404e+01 5.944113e+02 < Total Dipole moment(SCF): 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 > Total Dipole moment(SCF): 5.571088e-03 -1.369793e-02 -1.821548e-02 2.346218e-02 1.416030e-02 -3.481666e-02 -4.629915e-02 5.963493e-02 < Electronic Dipole moment(SCF): 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 > Electronic Dipole moment(SCF): 5.631387e-03 -6.102174e-03 -1.304054e-02 1.545977e-02 1.431356e-02 -1.551018e-02 -3.314574e-02 3.929483e-02 < Core Dipole moment: -6.068681e-05 -7.598465e-03 -5.174570e-03 9.193287e-03 -1.542505e-04 -1.931338e-02 -1.315245e-02 2.336701e-02 > Core Dipole moment: -6.029824e-05 -7.595753e-03 -5.174947e-03 9.191256e-03 -1.532629e-04 -1.930648e-02 -1.315341e-02 2.336185e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684545e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688923e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282800e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.726247e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839665e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.868064e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763561e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254340e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684542e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688906e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283001e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.721769e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.843785e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.872677e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.758945e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.254303e-02 < Excitation energies: 1 2.779700e-01 7.564010e+00 6.417036e-01 (6 -> 9) < Excitation energies: 2 2.786123e-01 7.581488e+00 8.814727e-01 (6 -> 7) < Excitation energies: 3 2.832476e-01 7.707621e+00 8.987841e-01 (5 -> 7) < Excitation energies: 4 2.893191e-01 7.872836e+00 8.724856e-01 (6 -> 8) > Excitation energies: 1 2.779650e-01 7.563874e+00 6.405822e-01 (6 -> 9) > Excitation energies: 2 2.786103e-01 7.581433e+00 8.767587e-01 (6 -> 7) > Excitation energies: 3 2.832581e-01 7.707907e+00 8.988529e-01 (5 -> 7) > Excitation energies: 4 2.893095e-01 7.872576e+00 8.724021e-01 (6 -> 8) < Total dipole moment: 0 5.443769e-03 -1.373984e-02 -1.813795e-02 2.339665e-02 1.383668e-02 -3.492320e-02 -4.610209e-02 5.946837e-02 < Total dipole moment: 1 1.044862e-02 -9.522467e-03 5.006487e-04 1.414573e-02 2.655774e-02 -2.420370e-02 1.272522e-03 3.595486e-02 < Total dipole moment: 2 3.041936e-02 -1.507213e-02 -1.560194e-02 3.736210e-02 7.731831e-02 -3.830955e-02 -3.965617e-02 9.496502e-02 < Total dipole moment: 3 -2.213259e-02 -1.217490e-02 -2.699350e-02 3.696930e-02 -5.625544e-02 -3.094553e-02 -6.861066e-02 9.396660e-02 < Total dipole moment: 4 1.986953e-02 -2.302058e-02 -4.262333e-02 5.235927e-02 5.050331e-02 -5.851248e-02 -1.083377e-01 1.330840e-01 > Total dipole moment: 0 5.571088e-03 -1.369793e-02 -1.821548e-02 2.346218e-02 1.416030e-02 -3.481666e-02 -4.629915e-02 5.963493e-02 > Total dipole moment: 1 1.082882e-02 -9.528372e-03 5.058960e-04 1.443292e-02 2.752413e-02 -2.421871e-02 1.285860e-03 3.668483e-02 > Total dipole moment: 2 3.055874e-02 -1.498300e-02 -1.568385e-02 3.747412e-02 7.767259e-02 -3.808299e-02 -3.986438e-02 9.524974e-02 > Total dipole moment: 3 -2.204349e-02 -1.209064e-02 -2.709236e-02 3.696072e-02 -5.602897e-02 -3.073135e-02 -6.886192e-02 9.394480e-02 > Total dipole moment: 4 2.003629e-02 -2.299579e-02 -4.282661e-02 5.257735e-02 5.092719e-02 -5.844949e-02 -1.088544e-01 1.336383e-01 < Electronic dipole moment: 0 5.504455e-03 -6.141377e-03 -1.296338e-02 1.536440e-02 1.399093e-02 -1.560983e-02 -3.294964e-02 3.905243e-02 < Electronic dipole moment: 1 1.050930e-02 -1.924002e-03 5.675219e-03 1.209774e-02 2.671199e-02 -4.890325e-03 1.442497e-02 3.074939e-02 < Electronic dipole moment: 2 3.048004e-02 -7.473668e-03 -1.042737e-02 3.306991e-02 7.747256e-02 -1.899617e-02 -2.650372e-02 8.405533e-02 < Electronic dipole moment: 3 -2.207190e-02 -4.576439e-03 -2.181894e-02 3.137162e-02 -5.610119e-02 -1.163215e-02 -5.545821e-02 7.973872e-02 < Electronic dipole moment: 4 1.993022e-02 -1.542211e-02 -3.744876e-02 4.513829e-02 5.065756e-02 -3.919910e-02 -9.518528e-02 1.147301e-01 > Electronic dipole moment: 0 5.631387e-03 -6.102174e-03 -1.304054e-02 1.545977e-02 1.431356e-02 -1.551018e-02 -3.314574e-02 3.929483e-02 > Electronic dipole moment: 1 1.088912e-02 -1.932619e-03 5.680843e-03 1.243302e-02 2.767739e-02 -4.912229e-03 1.443927e-02 3.160159e-02 > Electronic dipole moment: 2 3.061904e-02 -7.387244e-03 -1.050890e-02 3.320443e-02 7.782585e-02 -1.877650e-02 -2.671097e-02 8.439725e-02 > Electronic dipole moment: 3 -2.198319e-02 -4.494888e-03 -2.191741e-02 3.136619e-02 -5.587571e-02 -1.142487e-02 -5.570852e-02 7.972491e-02 > Electronic dipole moment: 4 2.009659e-02 -1.540004e-02 -3.765166e-02 4.537270e-02 5.108045e-02 -3.914301e-02 -9.570100e-02 1.153259e-01 < Transition dipole moment: 0 -> 1 -1.726870e-01 -2.817948e-01 -3.650046e-01 4.923996e-01 -4.389265e-01 -7.162510e-01 -9.277492e-01 1.251555e+00 < Transition dipole moment: 0 -> 2 1.288256e-02 8.345982e-02 1.258394e+00 1.261225e+00 3.274420e-02 2.121337e-01 3.198520e+00 3.205714e+00 < Transition dipole moment: 0 -> 3 1.518364e-01 1.280771e+00 -1.611941e-01 1.299774e+00 3.859296e-01 3.255396e+00 -4.097146e-01 3.303696e+00 < Transition dipole moment: 0 -> 4 -1.849455e-03 1.971116e-02 3.448738e-02 3.976594e-02 -4.700846e-03 5.010078e-02 8.765819e-02 1.010749e-01 > Transition dipole moment: 0 -> 1 -1.729474e-01 -2.853280e-01 -3.889326e-01 5.124368e-01 -4.395885e-01 -7.252317e-01 -9.885682e-01 1.302485e+00 > Transition dipole moment: 0 -> 2 1.023373e-02 8.802840e-02 1.249724e+00 1.252862e+00 2.601154e-02 2.237459e-01 3.176483e+00 3.184459e+00 > Transition dipole moment: 0 -> 3 1.514781e-01 1.279702e+00 -1.722971e-01 1.300104e+00 3.850191e-01 3.252679e+00 -4.379356e-01 3.304535e+00 > Transition dipole moment: 0 -> 4 -2.082037e-03 1.874419e-02 3.455054e-02 3.936266e-02 -5.292013e-03 4.764298e-02 8.781873e-02 1.000499e-01 < Beads kinetic 3.839799e-05 1.044871e-03 < Beads harmonic 1.657381e-04 4.509999e-03 > Beads kinetic 2.798234e-04 7.614442e-03 > Beads harmonic 1.223147e-04 3.328380e-03 < (inc. core rep.) -3.606216e+01 -9.813091e+02 < Total -3.606196e+01 -9.813036e+02 < Error 1.656701e-10 4.508150e-09 > (inc. core rep.) -3.606257e+01 -9.813204e+02 > Total -3.606217e+01 -9.813095e+02 > Error -2.381996e-04 -6.481793e-03 < Energy of MO: 0 occ -1.295211e+00 -3.524476e+01 < Energy of MO: 1 occ -8.485411e-01 -2.309016e+01 < Energy of MO: 2 occ -5.676341e-01 -1.544623e+01 < Energy of MO: 3 occ -5.617085e-01 -1.528499e+01 < Energy of MO: 4 occ -4.992556e-01 -1.358554e+01 < Energy of MO: 5 occ -4.385323e-01 -1.193317e+01 < Energy of MO: 6 occ -4.310964e-01 -1.173082e+01 < Energy of MO: 7 unocc 1.404713e-01 3.822448e+00 < Energy of MO: 8 unocc 1.504940e-01 4.095182e+00 < Energy of MO: 9 unocc 1.605754e-01 4.369513e+00 < Energy of MO: 10 unocc 1.661494e-01 4.521191e+00 < Energy of MO: 11 unocc 1.793327e-01 4.879930e+00 < Energy of MO: 12 unocc 1.897394e-01 5.163112e+00 < Energy of MO: 13 unocc 1.966479e-01 5.351104e+00 > Energy of MO: 0 occ -1.296575e+00 -3.528189e+01 > Energy of MO: 1 occ -8.489831e-01 -2.310219e+01 > Energy of MO: 2 occ -5.677279e-01 -1.544879e+01 > Energy of MO: 3 occ -5.624116e-01 -1.530412e+01 > Energy of MO: 4 occ -4.997562e-01 -1.359917e+01 > Energy of MO: 5 occ -4.380781e-01 -1.192081e+01 > Energy of MO: 6 occ -4.317396e-01 -1.174833e+01 > Energy of MO: 7 unocc 1.407219e-01 3.829269e+00 > Energy of MO: 8 unocc 1.509331e-01 4.107132e+00 > Energy of MO: 9 unocc 1.615419e-01 4.395814e+00 > Energy of MO: 10 unocc 1.658979e-01 4.514347e+00 > Energy of MO: 11 unocc 1.793096e-01 4.879301e+00 > Energy of MO: 12 unocc 1.903748e-01 5.180403e+00 > Energy of MO: 13 unocc 1.963415e-01 5.342766e+00 < Electronic energy(SCF): -1.229847e+01 -3.346612e+02 > Electronic energy(SCF): -1.229908e+01 -3.346777e+02 < Core repulsion energy: 2.183416e+01 5.941426e+02 > Core repulsion energy: 2.185219e+01 5.946331e+02 < Total Dipole moment(SCF): -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 > Total Dipole moment(SCF): -1.996970e-02 -3.373489e-02 -1.481945e-02 4.190999e-02 -5.075792e-02 -8.574556e-02 -3.766728e-02 1.065246e-01 < Electronic Dipole moment(SCF): -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 > Electronic Dipole moment(SCF): 7.675257e-03 -2.250647e-02 -3.753500e-04 2.378217e-02 1.950856e-02 -5.720575e-02 -9.540447e-04 6.044825e-02 < Core Dipole moment: -3.044990e-02 -2.878983e-02 -1.208026e-02 4.361174e-02 -7.739595e-02 -7.317647e-02 -3.070495e-02 1.108500e-01 > Core Dipole moment: -2.764495e-02 -1.122842e-02 -1.444410e-02 3.315046e-02 -7.026648e-02 -2.853981e-02 -3.671323e-02 8.426008e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699451e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687812e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322439e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.631348e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.880185e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908642e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.795427e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334588e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698617e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685410e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.256997e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.740206e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819889e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.836846e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.848287e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.338046e-02 < Excitation energies: 1 2.783862e-01 7.575333e+00 -6.015385e-01 (6 -> 9) < Excitation energies: 2 2.786751e-01 7.583195e+00 7.886998e-01 (6 -> 7) < Excitation energies: 3 2.840369e-01 7.729100e+00 8.977710e-01 (5 -> 7) < Excitation energies: 4 2.894050e-01 7.875175e+00 8.658042e-01 (6 -> 8) > Excitation energies: 1 2.785866e-01 7.580788e+00 -6.390447e-01 (6 -> 9) > Excitation energies: 2 2.791796e-01 7.596925e+00 9.099463e-01 (6 -> 7) > Excitation energies: 3 2.837307e-01 7.720766e+00 9.017269e-01 (5 -> 7) > Excitation energies: 4 2.901070e-01 7.894275e+00 8.680486e-01 (6 -> 8) < Total dipole moment: 0 -4.132219e-02 -3.768612e-02 -9.722949e-03 5.676534e-02 -1.050306e-01 -9.578859e-02 -2.471328e-02 1.442831e-01 < Total dipole moment: 1 -3.879080e-02 -2.782916e-02 1.053916e-02 4.889031e-02 -9.859640e-02 -7.073468e-02 2.678787e-02 1.242668e-01 < Total dipole moment: 2 -2.860682e-02 -2.982542e-02 -3.121132e-03 4.144451e-02 -7.271131e-02 -7.580866e-02 -7.933129e-03 1.053415e-01 < Total dipole moment: 3 -1.182440e-01 -4.306619e-02 -1.909174e-02 1.272825e-01 -3.005462e-01 -1.094634e-01 -4.852636e-02 3.235198e-01 < Total dipole moment: 4 3.888519e-02 -7.262702e-02 -3.001400e-02 8.767886e-02 9.883631e-02 -1.845995e-01 -7.628799e-02 2.228575e-01 > Total dipole moment: 0 -1.996970e-02 -3.373489e-02 -1.481945e-02 4.190999e-02 -5.075792e-02 -8.574556e-02 -3.766728e-02 1.065246e-01 > Total dipole moment: 1 -1.992973e-02 -2.153750e-02 4.040335e-03 2.962064e-02 -5.065633e-02 -5.474286e-02 1.026951e-02 7.528816e-02 > Total dipole moment: 2 -7.991992e-03 -3.604196e-02 -1.062126e-02 3.841491e-02 -2.031362e-02 -9.160953e-02 -2.699655e-02 9.764099e-02 > Total dipole moment: 3 -6.861221e-02 -3.951917e-02 -2.082171e-02 8.187151e-02 -1.743949e-01 -1.004477e-01 -5.292351e-02 2.080967e-01 > Total dipole moment: 4 4.193690e-02 -6.036312e-02 -4.008494e-02 8.372104e-02 1.065930e-01 -1.534278e-01 -1.018858e-01 2.127977e-01 < Electronic dipole moment: 0 -1.087229e-02 -8.896288e-03 2.357307e-03 1.424456e-02 -2.763461e-02 -2.261211e-02 5.991677e-03 3.620607e-02 < Electronic dipole moment: 1 -8.340896e-03 9.606769e-04 2.261941e-02 2.412740e-02 -2.120045e-02 2.441798e-03 5.749283e-02 6.132574e-02 < Electronic dipole moment: 2 1.843080e-03 -1.035583e-03 8.959123e-03 9.205176e-03 4.684644e-03 -2.632189e-03 2.277183e-02 2.339723e-02 < Electronic dipole moment: 3 -8.779406e-02 -1.427636e-02 -7.011481e-03 8.922316e-02 -2.231503e-01 -3.628689e-02 -1.782141e-02 2.267827e-01 < Electronic dipole moment: 4 6.933509e-02 -4.383718e-02 -1.793374e-02 8.396828e-02 1.762323e-01 -1.114230e-01 -4.558304e-02 2.134261e-01 > Electronic dipole moment: 0 7.675257e-03 -2.250647e-02 -3.753500e-04 2.378217e-02 1.950856e-02 -5.720575e-02 -9.540447e-04 6.044825e-02 > Electronic dipole moment: 1 7.715225e-03 -1.030907e-02 1.848443e-02 2.252722e-02 1.961015e-02 -2.620305e-02 4.698274e-02 5.725850e-02 > Electronic dipole moment: 2 1.965296e-02 -2.481353e-02 3.822836e-03 3.188361e-02 4.995286e-02 -6.306972e-02 9.716681e-03 8.104006e-02 > Electronic dipole moment: 3 -4.096726e-02 -2.829075e-02 -6.377613e-03 5.019320e-02 -1.041284e-01 -7.190793e-02 -1.621028e-02 1.275784e-01 > Electronic dipole moment: 4 6.958185e-02 -4.913469e-02 -2.564085e-02 8.895676e-02 1.768595e-01 -1.248880e-01 -6.517255e-02 2.261056e-01 < Transition dipole moment: 0 -> 1 1.600986e-01 3.061730e-01 6.909100e-01 7.724830e-01 4.069301e-01 7.782142e-01 1.756118e+00 1.963456e+00 < Transition dipole moment: 0 -> 2 1.667249e-02 6.992651e-02 1.087102e+00 1.089477e+00 4.237725e-02 1.777355e-01 2.763139e+00 2.769174e+00 < Transition dipole moment: 0 -> 3 1.723332e-01 1.275559e+00 -2.328039e-01 1.308032e+00 4.380275e-01 3.242149e+00 -5.917286e-01 3.324686e+00 < Transition dipole moment: 0 -> 4 9.333312e-03 3.220903e-02 1.257701e-01 1.301639e-01 2.372292e-02 8.186719e-02 3.196758e-01 3.308438e-01 > Transition dipole moment: 0 -> 1 -1.343749e-01 -2.090073e-01 -7.198424e-02 2.586937e-01 -3.415470e-01 -5.312437e-01 -1.829657e-01 6.575338e-01 > Transition dipole moment: 0 -> 2 -3.060605e-02 -4.937505e-02 -1.306564e+00 1.307855e+00 -7.779284e-02 -1.254989e-01 -3.320955e+00 3.324236e+00 > Transition dipole moment: 0 -> 3 1.618754e-01 1.296499e+00 -6.163716e-02 1.308019e+00 4.114464e-01 3.295373e+00 -1.566661e-01 3.324653e+00 > Transition dipole moment: 0 -> 4 -4.528516e-03 -5.031672e-02 -8.546538e-02 9.928047e-02 -1.151034e-02 -1.278924e-01 -2.172314e-01 2.523458e-01 < Energy of MO: 0 occ -1.297309e+00 -3.530184e+01 < Energy of MO: 1 occ -8.478205e-01 -2.307056e+01 < Energy of MO: 2 occ -5.670775e-01 -1.543109e+01 < Energy of MO: 3 occ -5.634297e-01 -1.533183e+01 < Energy of MO: 4 occ -5.010085e-01 -1.363324e+01 < Energy of MO: 5 occ -4.362251e-01 -1.187038e+01 < Energy of MO: 6 occ -4.318159e-01 -1.175040e+01 < Energy of MO: 7 unocc 1.407323e-01 3.829550e+00 < Energy of MO: 8 unocc 1.507094e-01 4.101045e+00 < Energy of MO: 9 unocc 1.614897e-01 4.394395e+00 < Energy of MO: 10 unocc 1.651114e-01 4.492945e+00 < Energy of MO: 11 unocc 1.794643e-01 4.883510e+00 < Energy of MO: 12 unocc 1.913540e-01 5.207050e+00 < Energy of MO: 13 unocc 1.954195e-01 5.317679e+00 > Energy of MO: 0 occ -1.297374e+00 -3.530363e+01 > Energy of MO: 1 occ -8.478866e-01 -2.307235e+01 > Energy of MO: 2 occ -5.671012e-01 -1.543173e+01 > Energy of MO: 3 occ -5.634354e-01 -1.533198e+01 > Energy of MO: 4 occ -5.010287e-01 -1.363379e+01 > Energy of MO: 5 occ -4.362446e-01 -1.187091e+01 > Energy of MO: 6 occ -4.318342e-01 -1.175090e+01 > Energy of MO: 7 unocc 1.407433e-01 3.829850e+00 > Energy of MO: 8 unocc 1.507466e-01 4.102057e+00 > Energy of MO: 9 unocc 1.615204e-01 4.395229e+00 > Energy of MO: 10 unocc 1.651219e-01 4.493231e+00 > Energy of MO: 11 unocc 1.794724e-01 4.883731e+00 > Energy of MO: 12 unocc 1.913723e-01 5.207546e+00 > Energy of MO: 13 unocc 1.954256e-01 5.317843e+00 < Electronic energy(SCF): -1.229899e+01 -3.346753e+02 > Electronic energy(SCF): -1.229902e+01 -3.346762e+02 < Core repulsion energy: 2.185776e+01 5.947848e+02 > Core repulsion energy: 2.185872e+01 5.948109e+02 < Total Dipole moment(SCF): -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 > Total Dipole moment(SCF): -2.831627e-02 -3.793156e-02 -3.123391e-02 5.671130e-02 -7.197280e-02 -9.641243e-02 -7.938869e-02 1.441458e-01 < Electronic Dipole moment(SCF): 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 > Electronic Dipole moment(SCF): 3.402123e-02 -1.844875e-02 2.540031e-02 4.629229e-02 8.647335e-02 -4.689207e-02 6.456115e-02 1.176633e-01 < Core Dipole moment: -6.243062e-02 -1.942520e-02 -5.749370e-02 8.706575e-02 -1.586828e-01 -4.937395e-02 -1.461344e-01 2.212991e-01 > Core Dipole moment: -6.233750e-02 -1.948280e-02 -5.663421e-02 8.644639e-02 -1.584462e-01 -4.952036e-02 -1.439498e-01 2.197248e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706790e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667408e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069850e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662572e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.915146e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.911006e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974818e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208590e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706693e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667216e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.071564e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.663535e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.911357e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.910419e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.973483e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208739e-02 < Excitation energies: 1 2.777742e-01 7.558680e+00 -6.164600e-01 (6 -> 9) < Excitation energies: 2 2.792119e-01 7.597804e+00 8.899875e-01 (6 -> 7) < Excitation energies: 3 2.824961e-01 7.687171e+00 8.885910e-01 (5 -> 7) < Excitation energies: 4 2.906535e-01 7.909148e+00 8.426603e-01 (6 -> 8) > Excitation energies: 1 2.777991e-01 7.559360e+00 -6.175599e-01 (6 -> 9) > Excitation energies: 2 2.792160e-01 7.597914e+00 8.916396e-01 (6 -> 7) > Excitation energies: 3 2.825093e-01 7.687530e+00 8.890571e-01 (5 -> 7) > Excitation energies: 4 2.906694e-01 7.909580e+00 8.432481e-01 (6 -> 8) < Total dipole moment: 0 -2.900472e-02 -3.817842e-02 -3.152648e-02 5.738279e-02 -7.372267e-02 -9.703988e-02 -8.013233e-02 1.458525e-01 < Total dipole moment: 1 -2.428844e-02 -2.294134e-02 1.590163e-02 3.700129e-02 -6.173506e-02 -5.831109e-02 4.041792e-02 9.404791e-02 < Total dipole moment: 2 -2.193337e-02 -3.694548e-02 -1.561684e-02 4.571572e-02 -5.574908e-02 -9.390606e-02 -3.969406e-02 1.161978e-01 < Total dipole moment: 3 -1.045491e-01 -4.925856e-02 -4.959824e-02 1.257653e-01 -2.657373e-01 -1.252028e-01 -1.260662e-01 3.196635e-01 < Total dipole moment: 4 9.041727e-02 -7.022216e-02 -9.197840e-02 1.468552e-01 2.298178e-01 -1.784870e-01 -2.337858e-01 3.732688e-01 > Total dipole moment: 0 -2.831627e-02 -3.793156e-02 -3.123391e-02 5.671130e-02 -7.197280e-02 -9.641243e-02 -7.938869e-02 1.441458e-01 > Total dipole moment: 1 -2.403462e-02 -2.278856e-02 1.562878e-02 3.662295e-02 -6.108992e-02 -5.792276e-02 3.972442e-02 9.308627e-02 > Total dipole moment: 2 -2.075802e-02 -3.668452e-02 -1.538997e-02 4.487205e-02 -5.276164e-02 -9.324277e-02 -3.911740e-02 1.140534e-01 > Total dipole moment: 3 -1.026249e-01 -4.866332e-02 -4.879527e-02 1.236162e-01 -2.608466e-01 -1.236899e-01 -1.240252e-01 3.142012e-01 > Total dipole moment: 4 9.064952e-02 -6.971857e-02 -9.127633e-02 1.463195e-01 2.304081e-01 -1.772070e-01 -2.320013e-01 3.719070e-01 < Electronic dipole moment: 0 3.342589e-02 -1.875322e-02 2.596722e-02 4.629546e-02 8.496016e-02 -4.766594e-02 6.600211e-02 1.176714e-01 < Electronic dipole moment: 1 3.814218e-02 -3.516142e-03 7.339533e-02 8.278927e-02 9.694776e-02 -8.937144e-03 1.865524e-01 2.104294e-01 < Electronic dipole moment: 2 4.049724e-02 -1.752028e-02 4.187686e-02 6.083304e-02 1.029337e-01 -4.453211e-02 1.064404e-01 1.546222e-01 < Electronic dipole moment: 3 -4.211845e-02 -2.983335e-02 7.895454e-03 5.221428e-02 -1.070545e-01 -7.582884e-02 2.006825e-02 1.327155e-01 < Electronic dipole moment: 4 1.528479e-01 -5.079695e-02 -3.448470e-02 1.647179e-01 3.885007e-01 -1.291130e-01 -8.765139e-02 4.186713e-01 > Electronic dipole moment: 0 3.402123e-02 -1.844875e-02 2.540031e-02 4.629229e-02 8.647335e-02 -4.689207e-02 6.456115e-02 1.176633e-01 > Electronic dipole moment: 1 3.830288e-02 -3.305759e-03 7.226300e-02 8.185340e-02 9.735623e-02 -8.402402e-03 1.836743e-01 2.080506e-01 > Electronic dipole moment: 2 4.157948e-02 -1.720172e-02 4.124425e-02 6.103966e-02 1.056845e-01 -4.372241e-02 1.048324e-01 1.551474e-01 > Electronic dipole moment: 3 -4.028743e-02 -2.918052e-02 7.838945e-03 5.035900e-02 -1.024004e-01 -7.416950e-02 1.992461e-02 1.279998e-01 > Electronic dipole moment: 4 1.529870e-01 -5.023576e-02 -3.464212e-02 1.647080e-01 3.888543e-01 -1.276866e-01 -8.805150e-02 4.186462e-01 < Transition dipole moment: 0 -> 1 -1.736796e-01 -2.567351e-01 -2.781720e-01 4.164819e-01 -4.414496e-01 -6.525556e-01 -7.070429e-01 1.058592e+00 < Transition dipole moment: 0 -> 2 1.364464e-03 -1.424202e-01 -1.267792e+00 1.275768e+00 3.468122e-03 -3.619961e-01 -3.222407e+00 3.242678e+00 < Transition dipole moment: 0 -> 3 8.219233e-02 1.278509e+00 -2.125885e-01 1.298667e+00 2.089121e-01 3.249647e+00 -5.403461e-01 3.300882e+00 < Transition dipole moment: 0 -> 4 1.067187e-03 -1.092601e-01 -1.460021e-01 1.823610e-01 2.712519e-03 -2.777116e-01 -3.711004e-01 4.635155e-01 > Transition dipole moment: 0 -> 1 -1.730710e-01 -2.534175e-01 -2.677523e-01 4.072656e-01 -4.399026e-01 -6.441232e-01 -6.805585e-01 1.035166e+00 > Transition dipole moment: 0 -> 2 1.216129e-03 -1.382818e-01 -1.270651e+00 1.278154e+00 3.091093e-03 -3.514773e-01 -3.229673e+00 3.248743e+00 > Transition dipole moment: 0 -> 3 8.209110e-02 1.279837e+00 -2.058324e-01 1.298880e+00 2.086548e-01 3.253022e+00 -5.231739e-01 3.301424e+00 > Transition dipole moment: 0 -> 4 1.159701e-03 -1.078213e-01 -1.455532e-01 1.811422e-01 2.947667e-03 -2.740544e-01 -3.699593e-01 4.604176e-01 < Energy of MO: 0 occ -1.296100e+00 -3.526897e+01 < Energy of MO: 1 occ -8.481262e-01 -2.307887e+01 < Energy of MO: 2 occ -5.675470e-01 -1.544386e+01 < Energy of MO: 3 occ -5.620012e-01 -1.529295e+01 < Energy of MO: 4 occ -5.007589e-01 -1.362645e+01 < Energy of MO: 5 occ -4.374298e-01 -1.190317e+01 < Energy of MO: 6 occ -4.307999e-01 -1.172276e+01 < Energy of MO: 7 unocc 1.406726e-01 3.827927e+00 < Energy of MO: 8 unocc 1.507399e-01 4.101875e+00 < Energy of MO: 9 unocc 1.605289e-01 4.368248e+00 < Energy of MO: 10 unocc 1.654707e-01 4.502724e+00 < Energy of MO: 11 unocc 1.799618e-01 4.897050e+00 < Energy of MO: 12 unocc 1.897731e-01 5.164029e+00 < Energy of MO: 13 unocc 1.963898e-01 5.344082e+00 > Energy of MO: 0 occ -1.296112e+00 -3.526928e+01 > Energy of MO: 1 occ -8.481356e-01 -2.307913e+01 > Energy of MO: 2 occ -5.675642e-01 -1.544433e+01 > Energy of MO: 3 occ -5.619903e-01 -1.529266e+01 > Energy of MO: 4 occ -5.007604e-01 -1.362649e+01 > Energy of MO: 5 occ -4.374497e-01 -1.190371e+01 > Energy of MO: 6 occ -4.307871e-01 -1.172241e+01 > Energy of MO: 7 unocc 1.406739e-01 3.827961e+00 > Energy of MO: 8 unocc 1.507451e-01 4.102016e+00 > Energy of MO: 9 unocc 1.605221e-01 4.368064e+00 > Energy of MO: 10 unocc 1.654864e-01 4.503150e+00 > Energy of MO: 11 unocc 1.799608e-01 4.897021e+00 > Energy of MO: 12 unocc 1.897664e-01 5.163848e+00 > Energy of MO: 13 unocc 1.964002e-01 5.344364e+00 < Electronic energy(SCF): -1.229884e+01 -3.346713e+02 > Electronic energy(SCF): -1.229885e+01 -3.346713e+02 < Core repulsion energy: 2.184382e+01 5.944055e+02 > Core repulsion energy: 2.184398e+01 5.944098e+02 < Total Dipole moment(SCF): 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 > Total Dipole moment(SCF): 5.630699e-03 -1.359857e-02 -1.834338e-02 2.351819e-02 1.431181e-02 -3.456411e-02 -4.662422e-02 5.977729e-02 < Electronic Dipole moment(SCF): 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 > Electronic Dipole moment(SCF): 5.709645e-03 -5.930966e-03 -1.317351e-02 1.553440e-02 1.451247e-02 -1.507502e-02 -3.348372e-02 3.948452e-02 < Core Dipole moment: -7.951162e-05 -7.578428e-03 -5.169116e-03 9.173803e-03 -2.020984e-04 -1.926245e-02 -1.313859e-02 2.331749e-02 > Core Dipole moment: -7.894624e-05 -7.667599e-03 -5.169871e-03 9.248020e-03 -2.006614e-04 -1.948910e-02 -1.314050e-02 2.350613e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684462e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688819e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282505e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725837e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839435e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867802e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.763232e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253998e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684452e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688788e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283004e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.719033e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.845409e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.875380e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.756100e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253466e-02 < Excitation energies: 1 2.779646e-01 7.563863e+00 6.415401e-01 (6 -> 9) < Excitation energies: 2 2.786080e-01 7.581369e+00 8.810569e-01 (6 -> 7) < Excitation energies: 3 2.832393e-01 7.707395e+00 8.988240e-01 (5 -> 7) < Excitation energies: 4 2.893171e-01 7.872782e+00 8.724780e-01 (6 -> 8) > Excitation energies: 1 2.779576e-01 7.563671e+00 6.397867e-01 (6 -> 9) > Excitation energies: 2 2.786064e-01 7.581327e+00 8.738121e-01 (6 -> 7) > Excitation energies: 3 2.832546e-01 7.707811e+00 8.989383e-01 (5 -> 7) > Excitation energies: 4 2.893045e-01 7.872439e+00 8.723204e-01 (6 -> 8) < Total dipole moment: 0 5.408556e-03 -1.371468e-02 -1.811334e-02 2.335461e-02 1.374718e-02 -3.485924e-02 -4.603952e-02 5.936151e-02 < Total dipole moment: 1 1.042321e-02 -9.503508e-03 5.013968e-04 1.411423e-02 2.649316e-02 -2.415551e-02 1.274424e-03 3.587479e-02 < Total dipole moment: 2 3.034497e-02 -1.504012e-02 -1.557483e-02 3.727731e-02 7.712924e-02 -3.822817e-02 -3.958728e-02 9.474949e-02 < Total dipole moment: 3 -2.217467e-02 -1.216175e-02 -2.695975e-02 3.696555e-02 -5.636241e-02 -3.091208e-02 -6.852485e-02 9.395708e-02 < Total dipole moment: 4 1.987989e-02 -2.297479e-02 -4.256231e-02 5.229341e-02 5.052964e-02 -5.839609e-02 -1.081826e-01 1.329166e-01 > Total dipole moment: 0 5.630699e-03 -1.359857e-02 -1.834338e-02 2.351819e-02 1.431181e-02 -3.456411e-02 -4.662422e-02 5.977729e-02 > Total dipole moment: 1 1.105438e-02 -9.451225e-03 5.058524e-04 1.455269e-02 2.809743e-02 -2.402262e-02 1.285749e-03 3.698926e-02 > Total dipole moment: 2 3.065737e-02 -1.482361e-02 -1.582072e-02 3.754875e-02 7.792328e-02 -3.767786e-02 -4.021226e-02 9.543943e-02 > Total dipole moment: 3 -2.207008e-02 -1.196086e-02 -2.726339e-02 3.705999e-02 -5.609656e-02 -3.040148e-02 -6.929663e-02 9.419711e-02 > Total dipole moment: 4 2.019283e-02 -2.285065e-02 -4.319159e-02 5.287169e-02 5.132506e-02 -5.808057e-02 -1.097821e-01 1.343865e-01 < Electronic dipole moment: 0 5.488067e-03 -6.136251e-03 -1.294422e-02 1.534032e-02 1.394928e-02 -1.559680e-02 -3.290093e-02 3.899120e-02 < Electronic dipole moment: 1 1.050272e-02 -1.925080e-03 5.670513e-03 1.208999e-02 2.669526e-02 -4.893066e-03 1.441301e-02 3.072969e-02 < Electronic dipole moment: 2 3.042448e-02 -7.461689e-03 -1.040572e-02 3.300917e-02 7.733134e-02 -1.896573e-02 -2.644870e-02 8.390095e-02 < Electronic dipole moment: 3 -2.209516e-02 -4.583318e-03 -2.179063e-02 3.136932e-02 -5.616031e-02 -1.164963e-02 -5.538627e-02 7.973289e-02 < Electronic dipole moment: 4 1.995940e-02 -1.539636e-02 -3.739319e-02 4.509630e-02 5.073174e-02 -3.913365e-02 -9.504403e-02 1.146234e-01 > Electronic dipole moment: 0 5.709645e-03 -5.930966e-03 -1.317351e-02 1.553440e-02 1.451247e-02 -1.507502e-02 -3.348372e-02 3.948452e-02 > Electronic dipole moment: 1 1.113332e-02 -1.783626e-03 5.675724e-03 1.262323e-02 2.829809e-02 -4.533525e-03 1.442625e-02 3.208507e-02 > Electronic dipole moment: 2 3.073632e-02 -7.156010e-03 -1.065084e-02 3.330721e-02 7.812394e-02 -1.818877e-02 -2.707175e-02 8.465850e-02 > Electronic dipole moment: 3 -2.199113e-02 -4.293260e-03 -2.209351e-02 3.146689e-02 -5.589590e-02 -1.091238e-02 -5.615612e-02 7.998088e-02 > Electronic dipole moment: 4 2.027177e-02 -1.518305e-02 -3.802172e-02 4.568502e-02 5.152572e-02 -3.859148e-02 -9.664158e-02 1.161198e-01 < Transition dipole moment: 0 -> 1 -1.729475e-01 -2.816074e-01 -3.670672e-01 4.939149e-01 -4.395888e-01 -7.157749e-01 -9.329921e-01 1.255407e+00 < Transition dipole moment: 0 -> 2 1.251374e-02 8.349994e-02 1.257743e+00 1.260574e+00 3.180677e-02 2.122357e-01 3.196865e+00 3.204060e+00 < Transition dipole moment: 0 -> 3 1.515786e-01 1.280894e+00 -1.615528e-01 1.299909e+00 3.852744e-01 3.255708e+00 -4.106263e-01 3.304041e+00 < Transition dipole moment: 0 -> 4 -1.848757e-03 1.967604e-02 3.451878e-02 3.977575e-02 -4.699072e-03 5.001151e-02 8.773800e-02 1.010999e-01 > Transition dipole moment: 0 -> 1 -1.732905e-01 -2.870034e-01 -4.028980e-01 5.241444e-01 -4.404606e-01 -7.294900e-01 -1.024065e+00 1.332242e+00 > Transition dipole moment: 0 -> 2 8.547197e-03 9.076783e-02 1.244378e+00 1.247713e+00 2.172481e-02 2.307088e-01 3.162893e+00 3.171371e+00 > Transition dipole moment: 0 -> 3 1.510613e-01 1.279199e+00 -1.786886e-01 1.300423e+00 3.839596e-01 3.251401e+00 -4.541812e-01 3.305347e+00 > Transition dipole moment: 0 -> 4 -2.280218e-03 1.797881e-02 3.480440e-02 3.924007e-02 -5.795738e-03 4.569758e-02 8.846398e-02 9.973833e-02 < Beads kinetic 6.825489e-05 1.857325e-03 < Beads harmonic 1.654776e-04 4.502911e-03 > Beads kinetic 7.328356e-04 1.994163e-02 > Beads harmonic 1.214638e-04 3.305226e-03 < (inc. core rep.) -3.606219e+01 -9.813099e+02 < Total -3.606196e+01 -9.813036e+02 < Error 3.619363e-10 9.848866e-09 > (inc. core rep.) -3.606261e+01 -9.813214e+02 > Total -3.606175e+01 -9.812981e+02 > Error -6.541146e-04 -1.779951e-02 < Energy of MO: 0 occ -1.295197e+00 -3.524440e+01 < Energy of MO: 1 occ -8.485358e-01 -2.309002e+01 < Energy of MO: 2 occ -5.676256e-01 -1.544600e+01 < Energy of MO: 3 occ -5.616999e-01 -1.528475e+01 < Energy of MO: 4 occ -4.992739e-01 -1.358604e+01 < Energy of MO: 5 occ -4.385205e-01 -1.193284e+01 < Energy of MO: 6 occ -4.310856e-01 -1.173053e+01 < Energy of MO: 7 unocc 1.404684e-01 3.822370e+00 < Energy of MO: 8 unocc 1.504955e-01 4.095225e+00 < Energy of MO: 9 unocc 1.605672e-01 4.369292e+00 < Energy of MO: 10 unocc 1.661427e-01 4.521010e+00 < Energy of MO: 11 unocc 1.793381e-01 4.880077e+00 < Energy of MO: 12 unocc 1.897379e-01 5.163072e+00 < Energy of MO: 13 unocc 1.966401e-01 5.350892e+00 > Energy of MO: 0 occ -1.296554e+00 -3.528132e+01 > Energy of MO: 1 occ -8.489794e-01 -2.310209e+01 > Energy of MO: 2 occ -5.677100e-01 -1.544830e+01 > Energy of MO: 3 occ -5.624052e-01 -1.530395e+01 > Energy of MO: 4 occ -4.997764e-01 -1.359972e+01 > Energy of MO: 5 occ -4.380606e-01 -1.192033e+01 > Energy of MO: 6 occ -4.317320e-01 -1.174812e+01 > Energy of MO: 7 unocc 1.407168e-01 3.829130e+00 > Energy of MO: 8 unocc 1.509343e-01 4.107164e+00 > Energy of MO: 9 unocc 1.615371e-01 4.395683e+00 > Energy of MO: 10 unocc 1.658852e-01 4.514001e+00 > Energy of MO: 11 unocc 1.793162e-01 4.879480e+00 > Energy of MO: 12 unocc 1.903766e-01 5.180451e+00 > Energy of MO: 13 unocc 1.963293e-01 5.342435e+00 < Electronic energy(SCF): -1.229848e+01 -3.346614e+02 > Electronic energy(SCF): -1.229909e+01 -3.346779e+02 < Core repulsion energy: 2.183397e+01 5.941372e+02 > Core repulsion energy: 2.185189e+01 5.946251e+02 < Total Dipole moment(SCF): -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 > Total Dipole moment(SCF): -2.017131e-02 -3.370701e-02 -1.495101e-02 4.203067e-02 -5.127038e-02 -8.567468e-02 -3.800168e-02 1.068313e-01 < Electronic Dipole moment(SCF): -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 > Electronic Dipole moment(SCF): 7.449874e-03 -2.253879e-02 -3.235610e-04 2.374031e-02 1.893569e-02 -5.728791e-02 -8.224102e-04 6.034187e-02 < Core Dipole moment: -3.044452e-02 -2.872689e-02 -1.213481e-02 4.358161e-02 -7.738227e-02 -7.301649e-02 -3.084361e-02 1.107734e-01 > Core Dipole moment: -2.762119e-02 -1.116822e-02 -1.462745e-02 3.319068e-02 -7.020607e-02 -2.838678e-02 -3.717927e-02 8.436231e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.699319e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.687660e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.322246e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.630490e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.879850e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.908227e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.794798e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.334187e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.698439e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.685235e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.256365e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.739688e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.819623e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.835817e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.847650e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.337602e-02 < Excitation energies: 1 2.783756e-01 7.575045e+00 -5.994748e-01 (6 -> 9) < Excitation energies: 2 2.786693e-01 7.583039e+00 7.845725e-01 (6 -> 7) < Excitation energies: 3 2.840277e-01 7.728848e+00 8.978090e-01 (5 -> 7) < Excitation energies: 4 2.893993e-01 7.875020e+00 8.657910e-01 (6 -> 8) > Excitation energies: 1 2.785785e-01 7.580569e+00 -6.389419e-01 (6 -> 9) > Excitation energies: 2 2.791723e-01 7.596727e+00 9.097252e-01 (6 -> 7) > Excitation energies: 3 2.837161e-01 7.720370e+00 9.017696e-01 (5 -> 7) > Excitation energies: 4 2.901049e-01 7.894219e+00 8.679560e-01 (6 -> 8) < Total dipole moment: 0 -4.124248e-02 -3.758600e-02 -9.741358e-03 5.664401e-02 -1.048279e-01 -9.553411e-02 -2.476007e-02 1.439747e-01 < Total dipole moment: 1 -3.862532e-02 -2.788585e-02 1.052047e-02 4.878746e-02 -9.817579e-02 -7.087878e-02 2.674037e-02 1.240054e-01 < Total dipole moment: 2 -2.853856e-02 -2.953106e-02 -3.083386e-03 4.118301e-02 -7.253780e-02 -7.506049e-02 -7.837187e-03 1.046768e-01 < Total dipole moment: 3 -1.180838e-01 -4.295822e-02 -1.913789e-02 1.271041e-01 -3.001392e-01 -1.091889e-01 -4.864369e-02 3.230665e-01 < Total dipole moment: 4 3.891052e-02 -7.250023e-02 -3.010680e-02 8.761696e-02 9.890070e-02 -1.842772e-01 -7.652387e-02 2.227001e-01 > Total dipole moment: 0 -2.017131e-02 -3.370701e-02 -1.495101e-02 4.203067e-02 -5.127038e-02 -8.567468e-02 -3.800168e-02 1.068313e-01 > Total dipole moment: 1 -2.011183e-02 -2.147036e-02 4.120218e-03 2.970586e-02 -5.111919e-02 -5.457222e-02 1.047255e-02 7.550479e-02 > Total dipole moment: 2 -8.349164e-03 -3.598016e-02 -1.071437e-02 3.845879e-02 -2.122146e-02 -9.145246e-02 -2.723323e-02 9.775251e-02 > Total dipole moment: 3 -6.877253e-02 -3.952300e-02 -2.101688e-02 8.205752e-02 -1.748024e-01 -1.004575e-01 -5.341958e-02 2.085695e-01 > Total dipole moment: 4 4.163441e-02 -6.043229e-02 -4.051007e-02 8.382453e-02 1.058241e-01 -1.536036e-01 -1.029663e-01 2.130607e-01 < Electronic dipole moment: 0 -1.079796e-02 -8.859110e-03 2.393449e-03 1.417068e-02 -2.744567e-02 -2.251762e-02 6.083542e-03 3.601829e-02 < Electronic dipole moment: 1 -8.180801e-03 8.410389e-04 2.265528e-02 2.410175e-02 -2.079353e-02 2.137708e-03 5.758398e-02 6.126056e-02 < Electronic dipole moment: 2 1.905960e-03 -8.041720e-04 9.051421e-03 9.284805e-03 4.844468e-03 -2.044002e-03 2.300642e-02 2.359962e-02 < Electronic dipole moment: 3 -8.763929e-02 -1.423133e-02 -7.003087e-03 8.906300e-02 -2.227569e-01 -3.617244e-02 -1.780008e-02 2.263756e-01 < Electronic dipole moment: 4 6.935504e-02 -4.377334e-02 -1.797199e-02 8.395963e-02 1.762830e-01 -1.112608e-01 -4.568026e-02 2.134041e-01 > Electronic dipole moment: 0 7.449874e-03 -2.253879e-02 -3.235610e-04 2.374031e-02 1.893569e-02 -5.728791e-02 -8.224102e-04 6.034187e-02 > Electronic dipole moment: 1 7.509355e-03 -1.030214e-02 1.874767e-02 2.267156e-02 1.908688e-02 -2.618544e-02 4.765182e-02 5.762536e-02 > Electronic dipole moment: 2 1.927202e-02 -2.481195e-02 3.913074e-03 3.166000e-02 4.898461e-02 -6.306569e-02 9.946044e-03 8.047171e-02 > Electronic dipole moment: 3 -4.115134e-02 -2.835479e-02 -6.389429e-03 5.038106e-02 -1.045963e-01 -7.207069e-02 -1.624031e-02 1.280559e-01 > Electronic dipole moment: 4 6.925560e-02 -4.926408e-02 -2.588262e-02 8.884367e-02 1.760302e-01 -1.252168e-01 -6.578707e-02 2.258181e-01 < Transition dipole moment: 0 -> 1 1.605621e-01 3.067574e-01 7.004212e-01 7.813259e-01 4.081083e-01 7.796997e-01 1.780293e+00 1.985933e+00 < Transition dipole moment: 0 -> 2 1.501569e-02 6.808566e-02 1.080879e+00 1.083126e+00 3.816609e-02 1.730565e-01 2.747322e+00 2.753031e+00 < Transition dipole moment: 0 -> 3 1.719313e-01 1.275647e+00 -2.334220e-01 1.308175e+00 4.370058e-01 3.242371e+00 -5.932998e-01 3.325049e+00 < Transition dipole moment: 0 -> 4 9.302770e-03 3.227554e-02 1.256698e-01 1.300813e-01 2.364529e-02 8.203626e-02 3.194208e-01 3.306338e-01 > Transition dipole moment: 0 -> 1 -1.349618e-01 -2.086164e-01 -7.814108e-02 2.604641e-01 -3.430389e-01 -5.302501e-01 -1.986149e-01 6.620338e-01 > Transition dipole moment: 0 -> 2 -2.982542e-02 -4.878699e-02 -1.306213e+00 1.307464e+00 -7.580866e-02 -1.240042e-01 -3.320064e+00 3.323243e+00 > Transition dipole moment: 0 -> 3 1.615482e-01 1.296682e+00 -6.196063e-02 1.308174e+00 4.106145e-01 3.295836e+00 -1.574882e-01 3.325048e+00 > Transition dipole moment: 0 -> 4 -4.492997e-03 -5.073315e-02 -8.527414e-02 9.932632e-02 -1.142006e-02 -1.289508e-01 -2.167453e-01 2.524624e-01 < Energy of MO: 0 occ -1.297294e+00 -3.530145e+01 < Energy of MO: 1 occ -8.478157e-01 -2.307042e+01 < Energy of MO: 2 occ -5.670684e-01 -1.543084e+01 < Energy of MO: 3 occ -5.634219e-01 -1.533161e+01 < Energy of MO: 4 occ -5.010242e-01 -1.363367e+01 < Energy of MO: 5 occ -4.362137e-01 -1.187008e+01 < Energy of MO: 6 occ -4.318066e-01 -1.175015e+01 < Energy of MO: 7 unocc 1.407295e-01 3.829476e+00 < Energy of MO: 8 unocc 1.507103e-01 4.101069e+00 < Energy of MO: 9 unocc 1.614821e-01 4.394187e+00 < Energy of MO: 10 unocc 1.651016e-01 4.492680e+00 < Energy of MO: 11 unocc 1.794722e-01 4.883726e+00 < Energy of MO: 12 unocc 1.913514e-01 5.206977e+00 < Energy of MO: 13 unocc 1.954129e-01 5.317497e+00 > Energy of MO: 0 occ -1.297430e+00 -3.530514e+01 > Energy of MO: 1 occ -8.479480e-01 -2.307402e+01 > Energy of MO: 2 occ -5.671224e-01 -1.543231e+01 > Energy of MO: 3 occ -5.634311e-01 -1.533186e+01 > Energy of MO: 4 occ -5.010613e-01 -1.363468e+01 > Energy of MO: 5 occ -4.362572e-01 -1.187126e+01 > Energy of MO: 6 occ -4.318430e-01 -1.175114e+01 > Energy of MO: 7 unocc 1.407519e-01 3.830084e+00 > Energy of MO: 8 unocc 1.507872e-01 4.103162e+00 > Energy of MO: 9 unocc 1.615382e-01 4.395713e+00 > Energy of MO: 10 unocc 1.651303e-01 4.493460e+00 > Energy of MO: 11 unocc 1.794874e-01 4.884141e+00 > Energy of MO: 12 unocc 1.913853e-01 5.207902e+00 > Energy of MO: 13 unocc 1.954278e-01 5.317904e+00 < Electronic energy(SCF): -1.229900e+01 -3.346754e+02 > Electronic energy(SCF): -1.229906e+01 -3.346771e+02 < Core repulsion energy: 2.185756e+01 5.947791e+02 > Core repulsion energy: 2.185953e+01 5.948328e+02 < Total Dipole moment(SCF): -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 > Total Dipole moment(SCF): -2.756321e-02 -3.764182e-02 -3.067982e-02 5.583806e-02 -7.005871e-02 -9.567598e-02 -7.798034e-02 1.419262e-01 < Electronic Dipole moment(SCF): 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 > Electronic Dipole moment(SCF): 3.468847e-02 -1.814735e-02 2.482771e-02 4.635764e-02 8.816930e-02 -4.612597e-02 6.310576e-02 1.178294e-01 < Core Dipole moment: -6.237619e-02 -1.937733e-02 -5.746432e-02 8.699665e-02 -1.585445e-01 -4.925226e-02 -1.460598e-01 2.211235e-01 > Core Dipole moment: -6.225168e-02 -1.949447e-02 -5.550753e-02 8.565274e-02 -1.582280e-01 -4.955001e-02 -1.410861e-01 2.177076e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706655e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.667300e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.069616e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.662001e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.914868e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.910573e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.974386e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208107e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.706504e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.666934e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.072844e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.664197e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.907263e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.909417e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.972250e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.208402e-02 < Excitation energies: 1 2.777672e-01 7.558491e+00 -6.164498e-01 (6 -> 9) < Excitation energies: 2 2.792046e-01 7.597605e+00 8.897585e-01 (6 -> 7) < Excitation energies: 3 2.824867e-01 7.686917e+00 8.886561e-01 (5 -> 7) < Excitation energies: 4 2.906478e-01 7.908993e+00 8.427050e-01 (6 -> 8) > Excitation energies: 1 2.778177e-01 7.559865e+00 -6.187190e-01 (6 -> 9) > Excitation energies: 2 2.792138e-01 7.597856e+00 8.926616e-01 (6 -> 7) > Excitation energies: 3 2.825176e-01 7.687757e+00 8.895127e-01 (5 -> 7) > Excitation energies: 4 2.906781e-01 7.909817e+00 8.441101e-01 (6 -> 8) < Total dipole moment: 0 -2.889939e-02 -3.809244e-02 -3.145132e-02 5.723106e-02 -7.345493e-02 -9.682135e-02 -7.994129e-02 1.454669e-01 < Total dipole moment: 1 -2.418086e-02 -2.285331e-02 1.597200e-02 3.690654e-02 -6.146163e-02 -5.808734e-02 4.059678e-02 9.380709e-02 < Total dipole moment: 2 -2.172913e-02 -3.682896e-02 -1.555856e-02 4.550381e-02 -5.522995e-02 -9.360991e-02 -3.954592e-02 1.156592e-01 < Total dipole moment: 3 -1.043813e-01 -4.916282e-02 -4.950260e-02 1.255506e-01 -2.653109e-01 -1.249595e-01 -1.258231e-01 3.191178e-01 < Total dipole moment: 4 9.042339e-02 -7.012607e-02 -9.186027e-02 1.467391e-01 2.298334e-01 -1.782427e-01 -2.334856e-01 3.729737e-01 > Total dipole moment: 0 -2.756321e-02 -3.764182e-02 -3.067982e-02 5.583806e-02 -7.005871e-02 -9.567598e-02 -7.798034e-02 1.419262e-01 > Total dipole moment: 1 -2.377808e-02 -2.257265e-02 1.546859e-02 3.625188e-02 -6.043785e-02 -5.737396e-02 3.931724e-02 9.214310e-02 > Total dipole moment: 2 -1.946663e-02 -3.634411e-02 -1.504552e-02 4.388862e-02 -4.947924e-02 -9.237752e-02 -3.824189e-02 1.115538e-01 > Total dipole moment: 3 -1.007286e-01 -4.805837e-02 -4.767197e-02 1.213609e-01 -2.560265e-01 -1.221522e-01 -1.211701e-01 3.084687e-01 > Total dipole moment: 4 9.110913e-02 -6.921132e-02 -8.996629e-02 1.455507e-01 2.315764e-01 -1.759177e-01 -2.286716e-01 3.699531e-01 < Electronic dipole moment: 0 3.347680e-02 -1.871511e-02 2.601300e-02 4.634251e-02 8.508956e-02 -4.756909e-02 6.611846e-02 1.177909e-01 < Electronic dipole moment: 1 3.819533e-02 -3.475988e-03 7.343632e-02 8.284841e-02 9.708287e-02 -8.835081e-03 1.866565e-01 2.105797e-01 < Electronic dipole moment: 2 4.064706e-02 -1.745164e-02 4.190576e-02 6.093304e-02 1.033145e-01 -4.435765e-02 1.065138e-01 1.548764e-01 < Electronic dipole moment: 3 -4.200513e-02 -2.978549e-02 7.961715e-03 5.210562e-02 -1.067664e-01 -7.570719e-02 2.023666e-02 1.324393e-01 < Electronic dipole moment: 4 1.527996e-01 -5.074874e-02 -3.439596e-02 1.646397e-01 3.883779e-01 -1.289905e-01 -8.742582e-02 4.184724e-01 > Electronic dipole moment: 0 3.468847e-02 -1.814735e-02 2.482771e-02 4.635764e-02 8.816930e-02 -4.612597e-02 6.310576e-02 1.178294e-01 > Electronic dipole moment: 1 3.847360e-02 -3.078179e-03 7.097612e-02 8.079172e-02 9.779016e-02 -7.823951e-03 1.804033e-01 2.053521e-01 > Electronic dipole moment: 2 4.278505e-02 -1.684964e-02 4.046201e-02 6.125068e-02 1.087488e-01 -4.282751e-02 1.028442e-01 1.556837e-01 > Electronic dipole moment: 3 -3.847688e-02 -2.856391e-02 7.835554e-03 4.855680e-02 -9.779848e-02 -7.260222e-02 1.991600e-02 1.234191e-01 > Electronic dipole moment: 4 1.533608e-01 -4.971685e-02 -3.445876e-02 1.648597e-01 3.898044e-01 -1.263677e-01 -8.758546e-02 4.190316e-01 < Transition dipole moment: 0 -> 1 -1.740079e-01 -2.566696e-01 -2.795001e-01 4.174666e-01 -4.422840e-01 -6.523892e-01 -7.104186e-01 1.061094e+00 < Transition dipole moment: 0 -> 2 1.614063e-03 -1.429146e-01 -1.267423e+00 1.275456e+00 4.102540e-03 -3.632526e-01 -3.221469e+00 3.241887e+00 < Transition dipole moment: 0 -> 3 8.199984e-02 1.278553e+00 -2.132288e-01 1.298803e+00 2.084229e-01 3.249759e+00 -5.419736e-01 3.301228e+00 < Transition dipole moment: 0 -> 4 1.036227e-03 -1.092175e-01 -1.458615e-01 1.822227e-01 2.633828e-03 -2.776032e-01 -3.707430e-01 4.631639e-01 > Transition dipole moment: 0 -> 1 -1.727442e-01 -2.506027e-01 -2.610215e-01 4.009669e-01 -4.390721e-01 -6.369686e-01 -6.634507e-01 1.019157e+00 > Transition dipole moment: 0 -> 2 1.517671e-03 -1.341909e-01 -1.272554e+00 1.279611e+00 3.857537e-03 -3.410792e-01 -3.234511e+00 3.252447e+00 > Transition dipole moment: 0 -> 3 8.162689e-02 1.281118e+00 -1.996993e-01 1.299156e+00 2.074749e-01 3.256277e+00 -5.075852e-01 3.302125e+00 > Transition dipole moment: 0 -> 4 1.152303e-03 -1.062520e-01 -1.451648e-01 1.798990e-01 2.928862e-03 -2.700656e-01 -3.689723e-01 4.572576e-01 < Energy of MO: 0 occ -1.296088e+00 -3.526863e+01 < Energy of MO: 1 occ -8.481212e-01 -2.307874e+01 < Energy of MO: 2 occ -5.675359e-01 -1.544356e+01 < Energy of MO: 3 occ -5.619969e-01 -1.529284e+01 < Energy of MO: 4 occ -5.007747e-01 -1.362688e+01 < Energy of MO: 5 occ -4.374163e-01 -1.190280e+01 < Energy of MO: 6 occ -4.307933e-01 -1.172258e+01 < Energy of MO: 7 unocc 1.406696e-01 3.827846e+00 < Energy of MO: 8 unocc 1.507414e-01 4.101916e+00 < Energy of MO: 9 unocc 1.605244e-01 4.368125e+00 < Energy of MO: 10 unocc 1.654619e-01 4.502483e+00 < Energy of MO: 11 unocc 1.799662e-01 4.897169e+00 < Energy of MO: 12 unocc 1.897748e-01 5.164076e+00 < Energy of MO: 13 unocc 1.963801e-01 5.343818e+00 > Energy of MO: 0 occ -1.296106e+00 -3.526912e+01 > Energy of MO: 1 occ -8.481361e-01 -2.307914e+01 > Energy of MO: 2 occ -5.675586e-01 -1.544418e+01 > Energy of MO: 3 occ -5.619844e-01 -1.529250e+01 > Energy of MO: 4 occ -5.007774e-01 -1.362695e+01 > Energy of MO: 5 occ -4.374420e-01 -1.190350e+01 > Energy of MO: 6 occ -4.307783e-01 -1.172217e+01 > Energy of MO: 7 unocc 1.406717e-01 3.827903e+00 > Energy of MO: 8 unocc 1.507497e-01 4.102141e+00 > Energy of MO: 9 unocc 1.605194e-01 4.367990e+00 > Energy of MO: 10 unocc 1.654805e-01 4.502990e+00 > Energy of MO: 11 unocc 1.799650e-01 4.897137e+00 > Energy of MO: 12 unocc 1.897676e-01 5.163882e+00 > Energy of MO: 13 unocc 1.963934e-01 5.344180e+00 < Electronic energy(SCF): -1.229885e+01 -3.346714e+02 > Electronic energy(SCF): -1.229885e+01 -3.346715e+02 < Core repulsion energy: 2.184364e+01 5.944004e+02 > Core repulsion energy: 2.184389e+01 5.944073e+02 < Total Dipole moment(SCF): 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 > Total Dipole moment(SCF): 5.919704e-03 -1.339473e-02 -1.842326e-02 2.353461e-02 1.504639e-02 -3.404601e-02 -4.682726e-02 5.981904e-02 < Electronic Dipole moment(SCF): 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 > Electronic Dipole moment(SCF): 6.026088e-03 -5.661447e-03 -1.325586e-02 1.562318e-02 1.531679e-02 -1.438997e-02 -3.369305e-02 3.971016e-02 < Core Dipole moment: -1.037082e-04 -7.552704e-03 -5.162126e-03 9.148860e-03 -2.635999e-04 -1.919706e-02 -1.312082e-02 2.325409e-02 > Core Dipole moment: -1.063838e-04 -7.733280e-03 -5.167396e-03 9.301447e-03 -2.704006e-04 -1.965604e-02 -1.313421e-02 2.364193e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684355e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688686e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 9.282126e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 8.725310e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.839140e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 8.867466e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.762807e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.253557e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.684356e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.688628e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.283110e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 8.716087e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 8.846728e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 8.878146e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 8.753406e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.252366e-02 < Excitation energies: 1 2.779577e-01 7.563673e+00 6.413281e-01 (6 -> 9) < Excitation energies: 2 2.786024e-01 7.581217e+00 8.805187e-01 (6 -> 7) < Excitation energies: 3 2.832286e-01 7.707104e+00 8.988751e-01 (5 -> 7) < Excitation energies: 4 2.893145e-01 7.872713e+00 8.724682e-01 (6 -> 8) > Excitation energies: 1 2.779502e-01 7.563470e+00 6.393964e-01 (6 -> 9) > Excitation energies: 2 2.786002e-01 7.581158e+00 8.717922e-01 (6 -> 7) > Excitation energies: 3 2.832482e-01 7.707636e+00 8.990494e-01 (5 -> 7) > Excitation energies: 4 2.892999e-01 7.872314e+00 8.722404e-01 (6 -> 8) < Total dipole moment: 0 5.363328e-03 -1.368236e-02 -1.808171e-02 2.330065e-02 1.363222e-02 -3.477709e-02 -4.595913e-02 5.922437e-02 < Total dipole moment: 1 1.039069e-02 -9.479178e-03 5.023151e-04 1.407386e-02 2.641050e-02 -2.409367e-02 1.276758e-03 3.577219e-02 < Total dipole moment: 2 3.024928e-02 -1.499897e-02 -1.553999e-02 3.716826e-02 7.688602e-02 -3.812359e-02 -3.949872e-02 9.447231e-02 < Total dipole moment: 3 -2.222880e-02 -1.214480e-02 -2.691637e-02 3.696088e-02 -5.649999e-02 -3.086902e-02 -6.841461e-02 9.394521e-02 < Total dipole moment: 4 1.989324e-02 -2.291597e-02 -4.248391e-02 5.220886e-02 5.056358e-02 -5.824659e-02 -1.079834e-01 1.327017e-01 > Total dipole moment: 0 5.919704e-03 -1.339473e-02 -1.842326e-02 2.353461e-02 1.504639e-02 -3.404601e-02 -4.682726e-02 5.981904e-02 > Total dipole moment: 1 1.146739e-02 -9.317333e-03 5.027819e-04 1.478399e-02 2.914720e-02 -2.368230e-02 1.277944e-03 3.757717e-02 > Total dipole moment: 2 3.114687e-02 -1.456138e-02 -1.591394e-02 3.788686e-02 7.916746e-02 -3.701134e-02 -4.044920e-02 9.629882e-02 > Total dipole moment: 3 -2.171820e-02 -1.169442e-02 -2.735444e-02 3.683347e-02 -5.520216e-02 -2.972425e-02 -6.952806e-02 9.362137e-02 > Total dipole moment: 4 2.053976e-02 -2.243900e-02 -4.343767e-02 5.303039e-02 5.220688e-02 -5.703426e-02 -1.104076e-01 1.347898e-01 < Electronic dipole moment: 0 5.467036e-03 -6.129655e-03 -1.291958e-02 1.530937e-02 1.389582e-02 -1.558003e-02 -3.283832e-02 3.891254e-02 < Electronic dipole moment: 1 1.049440e-02 -1.926474e-03 5.664441e-03 1.208013e-02 2.667410e-02 -4.896608e-03 1.439758e-02 3.070463e-02 < Electronic dipole moment: 2 3.035299e-02 -7.446266e-03 -1.037786e-02 3.293100e-02 7.714962e-02 -1.892652e-02 -2.637790e-02 8.370228e-02 < Electronic dipole moment: 3 -2.212509e-02 -4.592100e-03 -2.175425e-02 3.136645e-02 -5.623639e-02 -1.167196e-02 -5.529379e-02 7.972558e-02 < Electronic dipole moment: 4 1.999695e-02 -1.536326e-02 -3.732179e-02 4.504246e-02 5.082718e-02 -3.904953e-02 -9.486254e-02 1.144865e-01 > Electronic dipole moment: 0 6.026088e-03 -5.661447e-03 -1.325586e-02 1.562318e-02 1.531679e-02 -1.438997e-02 -3.369305e-02 3.971016e-02 > Electronic dipole moment: 1 1.157377e-02 -1.584054e-03 5.670178e-03 1.298508e-02 2.941760e-02 -4.026264e-03 1.441216e-02 3.300479e-02 > Electronic dipole moment: 2 3.125325e-02 -6.828097e-03 -1.074654e-02 3.374725e-02 7.943786e-02 -1.735529e-02 -2.731499e-02 8.577697e-02 > Electronic dipole moment: 3 -2.161181e-02 -3.961139e-03 -2.218704e-02 3.122540e-02 -5.493176e-02 -1.006821e-02 -5.639384e-02 7.936708e-02 > Electronic dipole moment: 4 2.064615e-02 -1.470572e-02 -3.827028e-02 4.590355e-02 5.247728e-02 -3.737822e-02 -9.727336e-02 1.166752e-01 < Transition dipole moment: 0 -> 1 -1.732813e-01 -2.813680e-01 -3.697177e-01 4.958685e-01 -4.404371e-01 -7.151662e-01 -9.397289e-01 1.260372e+00 < Transition dipole moment: 0 -> 2 1.203861e-02 8.355520e-02 1.256900e+00 1.259732e+00 3.059910e-02 2.123762e-01 3.194723e+00 3.201920e+00 < Transition dipole moment: 0 -> 3 1.512479e-01 1.281051e+00 -1.620163e-01 1.300083e+00 3.844339e-01 3.256107e+00 -4.118044e-01 3.304483e+00 < Transition dipole moment: 0 -> 4 -1.847873e-03 1.963093e-02 3.455918e-02 3.978851e-02 -4.696826e-03 4.989687e-02 8.784069e-02 1.011323e-01 > Transition dipole moment: 0 -> 1 -1.736371e-01 -2.882509e-01 -4.121435e-01 5.320720e-01 -4.413417e-01 -7.326608e-01 -1.047564e+00 1.352393e+00 > Transition dipole moment: 0 -> 2 7.352228e-03 9.402776e-02 1.240465e+00 1.244045e+00 1.868750e-02 2.389948e-01 3.152948e+00 3.162048e+00 > Transition dipole moment: 0 -> 3 1.505937e-01 1.278762e+00 -1.845678e-01 1.300760e+00 3.827710e-01 3.250290e+00 -4.691247e-01 3.306203e+00 > Transition dipole moment: 0 -> 4 -2.468564e-03 1.712178e-02 3.505278e-02 3.908895e-02 -6.274466e-03 4.351923e-02 8.909529e-02 9.935423e-02 < Beads kinetic 1.066309e-04 2.901598e-03 < Beads harmonic 1.651443e-04 4.493841e-03 > Beads kinetic 1.288300e-03 3.505672e-02 > Beads harmonic 1.206448e-04 3.282939e-03 < (inc. core rep.) -3.606223e+01 -9.813110e+02 < Total -3.606196e+01 -9.813036e+02 < Error 6.995009e-10 1.903454e-08 > (inc. core rep.) -3.606265e+01 -9.813226e+02 > Total -3.606124e+01 -9.812842e+02 > Error -1.165397e-03 -3.171233e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3pddg_davidsonCIS_singlet_rpmd.in > temp.dat command: diff c2h6_pm3pddg_davidsonCIS_singlet_rpmd.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error 1.336531e-11 3.636915e-10 > Error 1.352163e-11 3.679452e-10 < Error 6.147616e-11 1.672865e-09 > Error 6.142642e-11 1.671511e-09 < Error 1.656701e-10 4.508150e-09 > Error 1.656417e-10 4.507377e-09 < Error 3.619363e-10 9.848866e-09 > Error 3.619007e-10 9.847899e-09 < Error 6.995009e-10 1.903454e-08 > Error 6.994938e-10 1.903435e-08 ------------------------------------------- ------------ Test of PM3-D/HF ------------- ------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3d.in > temp.dat command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3d.in > temp.dat command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.268122e+00 -3.450763e+01 < Energy of MO: 1 occ -8.274263e-01 -2.251560e+01 < Energy of MO: 2 occ -5.674492e-01 -1.544120e+01 < Energy of MO: 3 occ -5.620921e-01 -1.529543e+01 < Energy of MO: 4 occ -4.989198e-01 -1.357641e+01 < Energy of MO: 5 occ -4.423141e-01 -1.203607e+01 < Energy of MO: 6 occ -4.359763e-01 -1.186361e+01 < Energy of MO: 7 unocc 1.469330e-01 3.998283e+00 < Energy of MO: 8 unocc 1.474896e-01 4.013429e+00 < Energy of MO: 9 unocc 1.517265e-01 4.128721e+00 < Energy of MO: 10 unocc 1.551291e-01 4.221311e+00 < Energy of MO: 11 unocc 1.741803e-01 4.739725e+00 < Energy of MO: 12 unocc 1.789752e-01 4.870201e+00 < Energy of MO: 13 unocc 1.847028e-01 5.026060e+00 > Energy of MO: 0 occ -1.253988e+00 -3.412302e+01 > Energy of MO: 1 occ -8.123236e-01 -2.210463e+01 > Energy of MO: 2 occ -5.671358e-01 -1.543267e+01 > Energy of MO: 3 occ -5.536963e-01 -1.506696e+01 > Energy of MO: 4 occ -4.994853e-01 -1.359180e+01 > Energy of MO: 5 occ -4.416858e-01 -1.201898e+01 > Energy of MO: 6 occ -4.259474e-01 -1.159071e+01 > Energy of MO: 7 unocc 9.939347e-02 2.704655e+00 > Energy of MO: 8 unocc 1.488541e-01 4.050560e+00 > Energy of MO: 9 unocc 1.508255e-01 4.104202e+00 > Energy of MO: 10 unocc 1.544258e-01 4.202172e+00 > Energy of MO: 11 unocc 1.743431e-01 4.744156e+00 > Energy of MO: 12 unocc 1.769841e-01 4.816022e+00 > Energy of MO: 13 unocc 1.845630e-01 5.022256e+00 < Electronic energy(SCF): -1.215373e+01 -3.307223e+02 > Electronic energy(SCF): -1.205776e+01 -3.281108e+02 < Total Dipole moment(SCF): -1.768761e-02 -3.275124e-02 -1.369312e-02 3.966103e-02 -4.495743e-02 -8.324538e-02 -3.480445e-02 1.008083e-01 > Total Dipole moment(SCF): -4.207412e-01 3.490978e-02 -1.323040e-01 4.424322e-01 -1.069418e+00 8.873183e-02 -3.362834e-01 1.124551e+00 < Electronic Dipole moment(SCF): 9.999302e-03 -2.141566e-02 4.512801e-04 2.363938e-02 2.541570e-02 -5.443319e-02 1.147040e-03 6.008532e-02 > Electronic Dipole moment(SCF): -3.930543e-01 4.624536e-02 -1.181596e-01 4.130279e-01 -9.990445e-01 1.175440e-01 -3.003319e-01 1.049812e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.239098e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.224978e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.374680e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.895904e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.963020e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.971307e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.963670e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.472183e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.262146e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.084580e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 5.912874e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 5.382237e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -8.071122e-04 > Mulliken charge(SCF): 0 5 H 1.000000e+00 4.077683e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.839372e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.335799e-02 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3d.in > temp.dat command: diff c2h6_pm3d.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- ------ Test of vdw correction in PM3/HF --------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw.in > temp.dat command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw.in > temp.dat command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -1.315813e+00 -3.580537e+01 > Energy of MO: 1 occ -7.880373e-01 -2.144376e+01 > Energy of MO: 2 occ -5.392292e-01 -1.467329e+01 > Energy of MO: 3 occ -5.334021e-01 -1.451473e+01 > Energy of MO: 4 occ -4.693122e-01 -1.277074e+01 > Energy of MO: 5 occ -4.632874e-01 -1.260679e+01 > Energy of MO: 6 occ -4.013454e-01 -1.092125e+01 > Energy of MO: 7 unocc 2.855173e-02 7.769383e-01 > Energy of MO: 8 unocc 1.366979e-01 3.719770e+00 > Energy of MO: 9 unocc 1.458133e-01 3.967813e+00 > Energy of MO: 10 unocc 1.525048e-01 4.149900e+00 > Energy of MO: 11 unocc 1.733366e-01 4.716768e+00 > Energy of MO: 12 unocc 1.775955e-01 4.832659e+00 > Energy of MO: 13 unocc 2.118981e-01 5.766088e+00 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): -1.193769e+01 -3.248437e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): -1.095075e+00 -3.084178e-02 -1.722072e-02 1.095644e+00 -2.783403e+00 -7.839199e-02 -4.377072e-02 2.784851e+00 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): -1.067388e+00 -1.950619e-02 -3.076323e-03 1.067571e+00 -2.713030e+00 -4.957980e-02 -7.819236e-03 2.713494e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 8.794343e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.421597e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.439490e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 4.257726e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 4.237031e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 7.766059e-03 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.653473e-03 > Mulliken charge(SCF): 0 7 H 1.000000e+00 9.454244e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw.in > temp.dat command: diff c2h6_pm3_vdw.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- ---- Test of vdw correction in PM3/HF-Force ----- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Error: 1.999307e-10 5.440436e-09 > Error: 1.999236e-10 5.440242e-09 < Error: 1.806463e-09 4.915674e-08 > Error: 1.806612e-09 4.916080e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207896e-09 8.729200e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976542e-09 1.354197e-07 MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw_force.in > temp.dat command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -1.253249e+00 -3.410292e+01 > Energy of MO: 1 occ -8.123737e-01 -2.210599e+01 > Energy of MO: 2 occ -5.673823e-01 -1.543938e+01 > Energy of MO: 3 occ -5.539393e-01 -1.507358e+01 > Energy of MO: 4 occ -4.996117e-01 -1.359524e+01 > Energy of MO: 5 occ -4.421976e-01 -1.203291e+01 > Energy of MO: 6 occ -4.264601e-01 -1.160466e+01 > Energy of MO: 7 unocc 9.852445e-02 2.681008e+00 > Energy of MO: 8 unocc 1.480370e-01 4.028324e+00 > Energy of MO: 9 unocc 1.497239e-01 4.074227e+00 > Energy of MO: 10 unocc 1.535456e-01 4.178221e+00 > Energy of MO: 11 unocc 1.737824e-01 4.728898e+00 > Energy of MO: 12 unocc 1.762841e-01 4.796972e+00 > Energy of MO: 13 unocc 1.838571e-01 5.003046e+00 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): -1.203200e+01 -3.274099e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): -4.200583e-01 3.549935e-02 -1.331546e-01 4.420852e-01 -1.067682e+00 9.023036e-02 -3.384453e-01 1.123669e+00 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): -3.923713e-01 4.683493e-02 -1.190102e-01 4.126890e-01 -9.973087e-01 1.190425e-01 -3.024938e-01 1.048951e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.190839e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.019090e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 5.699720e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 5.164831e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -3.701207e-03 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.860983e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.621127e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.122746e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 < Total: -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): -1.203200e+01 -3.274099e+02 > Total: -1.203200e+01 -3.274099e+02 < Energy of MO: 1 occ -8.274464e-01 -2.251614e+01 < Energy of MO: 2 occ -5.676818e-01 -1.544753e+01 < Energy of MO: 3 occ -5.623215e-01 -1.530167e+01 < Energy of MO: 4 occ -4.990220e-01 -1.357919e+01 < Energy of MO: 5 occ -4.428107e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364726e-01 -1.187712e+01 < Energy of MO: 7 unocc 1.458246e-01 3.968122e+00 < Energy of MO: 8 unocc 1.466743e-01 3.991244e+00 < Energy of MO: 9 unocc 1.509549e-01 4.107726e+00 < Energy of MO: 10 unocc 1.540661e-01 4.192387e+00 < Energy of MO: 11 unocc 1.736397e-01 4.725015e+00 < Energy of MO: 12 unocc 1.783163e-01 4.852272e+00 < Energy of MO: 13 unocc 1.840265e-01 5.007655e+00 > Energy of MO: 1 occ -8.274465e-01 -2.251614e+01 > Energy of MO: 2 occ -5.676821e-01 -1.544754e+01 > Energy of MO: 3 occ -5.623213e-01 -1.530166e+01 > Energy of MO: 4 occ -4.990226e-01 -1.357920e+01 > Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 > Energy of MO: 6 occ -4.364725e-01 -1.187712e+01 > Energy of MO: 7 unocc 1.458243e-01 3.968114e+00 > Energy of MO: 8 unocc 1.466737e-01 3.991226e+00 > Energy of MO: 9 unocc 1.509544e-01 4.107710e+00 > Energy of MO: 10 unocc 1.540659e-01 4.192381e+00 > Energy of MO: 11 unocc 1.736397e-01 4.725016e+00 > Energy of MO: 12 unocc 1.783158e-01 4.852260e+00 > Energy of MO: 13 unocc 1.840264e-01 5.007653e+00 < Core repulsion energy: 2.185491e+01 5.947072e+02 > Core repulsion energy: 2.185491e+01 5.947071e+02 < Empirical van der Waals correction: -1.839024e-03 -5.004280e-02 > Empirical van der Waals correction: -1.839022e-03 -5.004273e-02 < Total Dipole moment(SCF): -1.755173e-02 -3.269112e-02 -1.362973e-02 3.952900e-02 -4.461206e-02 -8.309255e-02 -3.464331e-02 1.004727e-01 > Total Dipole moment(SCF): -1.755172e-02 -3.269382e-02 -1.362550e-02 3.952977e-02 -4.461204e-02 -8.309941e-02 -3.463256e-02 1.004747e-01 < Electronic Dipole moment(SCF): 1.013134e-02 -2.136516e-02 5.094149e-04 2.365108e-02 2.575130e-02 -5.430482e-02 1.294804e-03 6.011505e-02 > Electronic Dipole moment(SCF): 1.013765e-02 -2.135975e-02 4.992262e-04 2.364868e-02 2.576735e-02 -5.429108e-02 1.268907e-03 6.010897e-02 < Core Dipole moment: -2.768307e-02 -1.132596e-02 -1.413914e-02 3.308391e-02 -7.036336e-02 -2.878773e-02 -3.593812e-02 8.409092e-02 > Core Dipole moment: -2.768938e-02 -1.133407e-02 -1.412472e-02 3.308580e-02 -7.037939e-02 -2.880833e-02 -3.590147e-02 8.409574e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174061e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159674e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160252e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677079e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744796e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752787e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744365e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258069e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174224e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159419e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160616e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677392e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.745182e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752160e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743717e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257369e-02 < Core kinetic: 1.252350e-06 3.407845e-05 < Core repulsion: 2.185491e+01 5.947072e+02 < VdW correction: -1.839024e-03 -5.004280e-02 > Core kinetic: 1.232241e-06 3.353126e-05 > Core repulsion: 2.185491e+01 5.947071e+02 > VdW correction: -1.839022e-03 -5.004273e-02 < Error: 1.999307e-10 5.440436e-09 > Error: 9.580021e-02 2.606877e+00 < Atom coordinates: 0 C -4.719246e-07 3.779167e-02 -6.708922e-07 -2.497317e-07 1.999849e-02 -3.550209e-07 < Atom coordinates: 1 C 2.822873e+00 -2.834425e-02 3.779459e-03 1.493800e+00 -1.499913e-02 2.000004e-03 < Atom coordinates: 2 H -6.614137e-01 1.967402e+00 1.889522e-03 -3.500051e-01 1.041104e+00 9.998920e-04 < Atom coordinates: 3 H -6.956083e-01 -9.835897e-01 -1.738528e+00 -3.681001e-01 -5.204932e-01 -9.199896e-01 < Atom coordinates: 4 H -6.992014e-01 -9.841608e-01 1.703765e+00 -3.700015e-01 -5.207955e-01 9.015934e-01 < Atom coordinates: 5 H 3.499589e+00 9.826513e-01 -1.702067e+00 1.851903e+00 5.199967e-01 -9.006949e-01 < Atom coordinates: 6 H 3.458206e+00 9.902096e-01 1.719642e+00 1.830004e+00 5.239963e-01 9.099951e-01 < Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.416567e-07 1.860003e+00 -1.040101e+00 3.395501e-07 > Atom coordinates: 0 C 5.595317e-07 3.779305e-02 -3.113227e-06 2.960914e-07 1.999922e-02 -1.647449e-06 > Atom coordinates: 1 C 2.822873e+00 -2.834462e-02 3.780081e-03 1.493800e+00 -1.499932e-02 2.000333e-03 > Atom coordinates: 2 H -6.614168e-01 1.967398e+00 1.897151e-03 -3.500067e-01 1.041102e+00 1.003929e-03 > Atom coordinates: 3 H -6.956110e-01 -9.835941e-01 -1.738522e+00 -3.681015e-01 -5.204956e-01 -9.199862e-01 > Atom coordinates: 4 H -6.992044e-01 -9.841656e-01 1.703773e+00 -3.700030e-01 -5.207980e-01 9.015978e-01 > Atom coordinates: 5 H 3.499587e+00 9.826516e-01 -1.702067e+00 1.851902e+00 5.199968e-01 -9.006952e-01 > Atom coordinates: 6 H 3.458206e+00 9.902096e-01 1.719641e+00 1.830004e+00 5.239963e-01 9.099950e-01 > Atom coordinates: 7 H 3.514897e+00 -1.965506e+00 6.022292e-07 1.860004e+00 -1.040101e+00 3.186860e-07 < Center of Mass: 1.409688e+00 4.008514e-03 9.965584e-04 7.459748e-01 2.121214e-03 5.273560e-04 > Center of Mass: 1.409688e+00 4.008514e-03 9.965586e-04 7.459748e-01 2.121214e-03 5.273561e-04 < Atom momenta: 0 C -1.199428e-04 -7.260347e-04 -1.705063e-04 -9.994077e-03 -6.049589e-02 -1.420721e-02 < Atom momenta: 1 C -3.419052e-06 4.173206e-04 1.696795e-06 -2.848880e-04 3.477269e-02 1.413832e-04 < Atom momenta: 2 H -2.039834e-04 1.690524e-04 -4.352394e-06 -1.699665e-02 1.408607e-02 -3.626575e-04 < Atom momenta: 3 H -2.386376e-06 2.727614e-04 4.187582e-04 -1.988417e-04 2.272749e-02 3.489248e-02 < Atom momenta: 4 H -5.885375e-05 1.821325e-04 -2.657999e-04 -4.903912e-03 1.517595e-02 -2.214742e-02 < Atom momenta: 5 H 1.067624e-04 -1.344689e-04 2.035201e-04 8.895840e-03 -1.120445e-02 1.695804e-02 < Atom momenta: 6 H 1.509211e-04 -1.478233e-04 -1.969984e-04 1.257531e-02 -1.231718e-02 -1.641463e-02 < Atom momenta: 7 H 1.309019e-04 -3.293987e-05 1.368187e-05 1.090723e-02 -2.744672e-03 1.140024e-03 > Atom momenta: 0 C 1.113527e-05 -5.496525e-04 -4.808542e-04 9.278315e-04 -4.579907e-02 -4.006655e-02 > Atom momenta: 1 C -3.328338e-05 3.709331e-04 8.074603e-05 -2.773294e-03 3.090752e-02 6.728057e-03 > Atom momenta: 2 H -2.367017e-04 1.326647e-04 7.697841e-05 -1.972286e-02 1.105411e-02 6.414125e-03 > Atom momenta: 3 H -3.125245e-05 2.257613e-04 4.870523e-04 -2.604069e-03 1.881126e-02 4.058299e-02 > Atom momenta: 4 H -9.073244e-05 1.309259e-04 -1.765738e-04 -7.560161e-03 1.090923e-02 -1.471278e-02 > Atom momenta: 5 H 8.776900e-05 -1.313193e-04 1.978295e-04 7.313237e-03 -1.094201e-02 1.648388e-02 > Atom momenta: 6 H 1.564224e-04 -1.478849e-04 -1.984398e-04 1.303369e-02 -1.232232e-02 -1.653474e-02 > Atom momenta: 7 H 1.366433e-04 -3.142840e-05 1.326164e-05 1.138562e-02 -2.618730e-03 1.105009e-03 < Energy of MO: 0 occ -1.267352e+00 -3.448667e+01 < Energy of MO: 1 occ -8.274535e-01 -2.251634e+01 < Energy of MO: 2 occ -5.676799e-01 -1.544748e+01 < Energy of MO: 3 occ -5.623241e-01 -1.530174e+01 < Energy of MO: 4 occ -4.990242e-01 -1.357925e+01 < Energy of MO: 5 occ -4.428102e-01 -1.204957e+01 < Energy of MO: 6 occ -4.364763e-01 -1.187722e+01 < Energy of MO: 7 unocc 1.458266e-01 3.968175e+00 < Energy of MO: 8 unocc 1.466779e-01 3.991340e+00 < Energy of MO: 9 unocc 1.509550e-01 4.107728e+00 < Energy of MO: 10 unocc 1.540689e-01 4.192462e+00 < Energy of MO: 11 unocc 1.736407e-01 4.725041e+00 < Energy of MO: 12 unocc 1.783200e-01 4.852374e+00 < Energy of MO: 13 unocc 1.840250e-01 5.007614e+00 > Energy of MO: 0 occ -1.267351e+00 -3.448666e+01 > Energy of MO: 1 occ -8.274532e-01 -2.251633e+01 > Energy of MO: 2 occ -5.676802e-01 -1.544749e+01 > Energy of MO: 3 occ -5.623234e-01 -1.530172e+01 > Energy of MO: 4 occ -4.990248e-01 -1.357927e+01 > Energy of MO: 5 occ -4.428102e-01 -1.204958e+01 > Energy of MO: 6 occ -4.364757e-01 -1.187720e+01 > Energy of MO: 7 unocc 1.458264e-01 3.968170e+00 > Energy of MO: 8 unocc 1.466771e-01 3.991319e+00 > Energy of MO: 9 unocc 1.509545e-01 4.107714e+00 > Energy of MO: 10 unocc 1.540688e-01 4.192460e+00 > Energy of MO: 11 unocc 1.736410e-01 4.725050e+00 > Energy of MO: 12 unocc 1.783194e-01 4.852357e+00 > Energy of MO: 13 unocc 1.840251e-01 5.007618e+00 < Core repulsion energy: 2.185498e+01 5.947090e+02 > Core repulsion energy: 2.185497e+01 5.947088e+02 < Empirical van der Waals correction: -1.838982e-03 -5.004165e-02 > Empirical van der Waals correction: -1.838977e-03 -5.004152e-02 < Total Dipole moment(SCF): -1.752111e-02 -3.265956e-02 -1.361388e-02 3.948384e-02 -4.453422e-02 -8.301234e-02 -3.460304e-02 1.003579e-01 > Total Dipole moment(SCF): -1.752582e-02 -3.266376e-02 -1.360781e-02 3.948731e-02 -4.454620e-02 -8.302301e-02 -3.458762e-02 1.003668e-01 < Electronic Dipole moment(SCF): 1.015043e-02 -2.136245e-02 5.094804e-04 2.365682e-02 2.579982e-02 -5.429795e-02 1.294970e-03 6.012966e-02 > Electronic Dipole moment(SCF): 1.015833e-02 -2.135045e-02 4.867183e-04 2.364890e-02 2.581991e-02 -5.426744e-02 1.237115e-03 6.010951e-02 < Core Dipole moment: -2.767154e-02 -1.129711e-02 -1.412336e-02 3.305764e-02 -7.033405e-02 -2.871438e-02 -3.589801e-02 8.402417e-02 > Core Dipole moment: -2.768415e-02 -1.131331e-02 -1.409453e-02 3.306144e-02 -7.036611e-02 -2.875557e-02 -3.582473e-02 8.403382e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174054e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159625e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160257e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677023e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744747e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752643e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744229e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257883e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174120e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159530e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160427e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677199e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744786e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752405e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744020e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257657e-02 < Core kinetic: 5.006334e-06 1.362304e-04 < Core repulsion: 2.185498e+01 5.947090e+02 < VdW correction: -1.838982e-03 -5.004165e-02 > Core kinetic: 4.887608e-06 1.329997e-04 > Core repulsion: 2.185497e+01 5.947088e+02 > VdW correction: -1.838977e-03 -5.004152e-02 < Error: 7.976322e-10 2.170485e-08 > Error: 9.580021e-02 2.606877e+00 < Atom coordinates: 0 C -1.887488e-06 3.778310e-02 -2.683183e-06 -9.988154e-07 1.999395e-02 -1.419879e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833933e-02 3.779479e-03 1.493800e+00 -1.499652e-02 2.000014e-03 < Atom coordinates: 2 H -6.614424e-01 1.967426e+00 1.888910e-03 -3.500202e-01 1.041117e+00 9.995680e-04 < Atom coordinates: 3 H -6.956086e-01 -9.835513e-01 -1.738470e+00 -3.681002e-01 -5.204729e-01 -9.199584e-01 < Atom coordinates: 4 H -6.992097e-01 -9.841352e-01 1.703727e+00 -3.700058e-01 -5.207819e-01 9.015736e-01 < Atom coordinates: 5 H 3.499604e+00 9.826324e-01 -1.702038e+00 1.851911e+00 5.199867e-01 -9.006798e-01 < Atom coordinates: 6 H 3.458227e+00 9.901888e-01 1.719614e+00 1.830015e+00 5.239853e-01 9.099804e-01 < Atom coordinates: 7 H 3.514915e+00 -1.965510e+00 2.566528e-06 1.860013e+00 -1.040103e+00 1.358148e-06 > Atom coordinates: 0 C 1.752308e-07 3.778587e-02 -7.566993e-06 9.272816e-08 1.999542e-02 -4.004280e-06 > Atom coordinates: 1 C 2.822872e+00 -2.834006e-02 3.780723e-03 1.493800e+00 -1.499691e-02 2.000672e-03 > Atom coordinates: 2 H -6.614486e-01 1.967419e+00 1.904166e-03 -3.500235e-01 1.041113e+00 1.007641e-03 > Atom coordinates: 3 H -6.956141e-01 -9.835601e-01 -1.738457e+00 -3.681031e-01 -5.204776e-01 -9.199517e-01 > Atom coordinates: 4 H -6.992157e-01 -9.841448e-01 1.703744e+00 -3.700090e-01 -5.207870e-01 9.015825e-01 > Atom coordinates: 5 H 3.499600e+00 9.826330e-01 -1.702039e+00 1.851909e+00 5.199870e-01 -9.006804e-01 > Atom coordinates: 6 H 3.458228e+00 9.901888e-01 1.719614e+00 1.830016e+00 5.239853e-01 9.099803e-01 > Atom coordinates: 7 H 3.514916e+00 -1.965510e+00 2.487699e-06 1.860014e+00 -1.040103e+00 1.316434e-06 < Center of Mass: 1.409688e+00 4.008515e-03 9.965586e-04 7.459748e-01 2.121215e-03 5.273561e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965592e-04 7.459748e-01 2.121215e-03 5.273564e-04 < Atom momenta: 0 C -2.398264e-04 -1.451588e-03 -3.409183e-04 -1.998322e-02 -1.209517e-01 -2.840657e-02 < Atom momenta: 1 C -6.853178e-06 8.344088e-04 3.398646e-06 -5.710321e-04 6.952602e-02 2.831877e-04 < Atom momenta: 2 H -4.078734e-04 3.379110e-04 -8.701882e-06 -3.398551e-02 2.815599e-02 -7.250729e-04 < Atom momenta: 3 H -4.858003e-06 5.453555e-04 8.372302e-04 -4.047867e-04 4.544103e-02 6.976111e-02 < Atom momenta: 4 H -1.177554e-04 3.641547e-04 -5.314091e-04 -9.811817e-03 3.034271e-02 -4.427896e-02 < Atom momenta: 5 H 2.135491e-04 -2.688559e-04 4.069000e-04 1.779370e-02 -2.240206e-02 3.390441e-02 < Atom momenta: 6 H 3.018553e-04 -2.955649e-04 -3.938614e-04 2.515170e-02 -2.462756e-02 -3.281798e-02 < Atom momenta: 7 H 2.617620e-04 -6.582114e-05 2.736181e-05 2.181097e-02 -5.484460e-03 2.279887e-03 > Atom momenta: 0 C -1.087942e-04 -1.275320e-03 -6.510989e-04 -9.065131e-03 -1.062644e-01 -5.425196e-02 > Atom momenta: 1 C -3.671252e-05 7.880381e-04 8.242811e-05 -3.059022e-03 6.566224e-02 6.868214e-03 > Atom momenta: 2 H -4.405993e-04 3.015619e-04 7.261513e-05 -3.671236e-02 2.512725e-02 6.050560e-03 > Atom momenta: 3 H -3.372691e-05 4.983567e-04 9.054924e-04 -2.810250e-03 4.152492e-02 7.544896e-02 > Atom momenta: 4 H -1.495860e-04 3.130146e-04 -4.422948e-04 -1.246406e-02 2.608153e-02 -3.685364e-02 > Atom momenta: 5 H 1.945592e-04 -2.657116e-04 4.012166e-04 1.621139e-02 -2.214007e-02 3.343084e-02 > Atom momenta: 6 H 3.073568e-04 -2.956267e-04 -3.953006e-04 2.561010e-02 -2.463270e-02 -3.293791e-02 > Atom momenta: 7 H 2.675029e-04 -6.431308e-05 2.694219e-05 2.228933e-02 -5.358803e-03 2.244922e-03 < Energy of MO: 0 occ -1.267358e+00 -3.448685e+01 < Energy of MO: 1 occ -8.274652e-01 -2.251665e+01 < Energy of MO: 2 occ -5.676768e-01 -1.544740e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.990278e-01 -1.357935e+01 > Energy of MO: 0 occ -1.267358e+00 -3.448683e+01 > Energy of MO: 1 occ -8.274647e-01 -2.251664e+01 > Energy of MO: 2 occ -5.676772e-01 -1.544741e+01 > Energy of MO: 3 occ -5.623273e-01 -1.530183e+01 > Energy of MO: 4 occ -4.990287e-01 -1.357937e+01 < Energy of MO: 6 occ -4.364826e-01 -1.187739e+01 < Energy of MO: 7 unocc 1.458298e-01 3.968262e+00 < Energy of MO: 8 unocc 1.466838e-01 3.991500e+00 < Energy of MO: 9 unocc 1.509552e-01 4.107732e+00 > Energy of MO: 6 occ -4.364815e-01 -1.187736e+01 > Energy of MO: 7 unocc 1.458296e-01 3.968258e+00 > Energy of MO: 8 unocc 1.466827e-01 3.991472e+00 > Energy of MO: 9 unocc 1.509545e-01 4.107715e+00 < Energy of MO: 11 unocc 1.736423e-01 4.725086e+00 < Energy of MO: 12 unocc 1.783262e-01 4.852543e+00 < Energy of MO: 13 unocc 1.840225e-01 5.007547e+00 > Energy of MO: 11 unocc 1.736428e-01 4.725100e+00 > Energy of MO: 12 unocc 1.783254e-01 4.852520e+00 > Energy of MO: 13 unocc 1.840228e-01 5.007555e+00 < Core repulsion energy: 2.185509e+01 5.947120e+02 > Core repulsion energy: 2.185508e+01 5.947117e+02 < Empirical van der Waals correction: -1.838912e-03 -5.003975e-02 > Empirical van der Waals correction: -1.838905e-03 -5.003955e-02 < Total Dipole moment(SCF): -1.747120e-02 -3.260805e-02 -1.358814e-02 3.941022e-02 -4.440738e-02 -8.288140e-02 -3.453762e-02 1.001708e-01 > Total Dipole moment(SCF): -1.747945e-02 -3.261397e-02 -1.357960e-02 3.941583e-02 -4.442833e-02 -8.289646e-02 -3.451591e-02 1.001851e-01 < Electronic Dipole moment(SCF): 1.018112e-02 -2.135901e-02 5.089284e-04 2.366688e-02 2.587783e-02 -5.428920e-02 1.293567e-03 6.015523e-02 > Electronic Dipole moment(SCF): 1.019179e-02 -2.134064e-02 4.742425e-04 2.365419e-02 2.590496e-02 -5.424251e-02 1.205405e-03 6.012295e-02 < Core Dipole moment: -2.765232e-02 -1.124904e-02 -1.409707e-02 3.301392e-02 -7.028521e-02 -2.859221e-02 -3.583119e-02 8.391304e-02 > Core Dipole moment: -2.767124e-02 -1.127333e-02 -1.405384e-02 3.301963e-02 -7.033329e-02 -2.865395e-02 -3.572131e-02 8.392755e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174013e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159571e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160125e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676922e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744620e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752485e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744067e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257626e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174041e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159531e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160229e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677049e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744485e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752372e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744015e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257572e-02 < Core kinetic: 1.125280e-05 3.062068e-04 < Core repulsion: 2.185509e+01 5.947120e+02 < VdW correction: -1.838912e-03 -5.003975e-02 > Core kinetic: 1.103616e-05 3.003117e-04 > Core repulsion: 2.185508e+01 5.947117e+02 > VdW correction: -1.838905e-03 -5.003955e-02 < Error: 1.806463e-09 4.915674e-08 > Error: 9.580022e-02 2.606877e+00 < Atom coordinates: 0 C -4.245968e-06 3.776882e-02 -6.035775e-06 -2.246869e-06 1.998640e-02 -3.193994e-06 < Atom coordinates: 1 C 2.822873e+00 -2.833112e-02 3.779512e-03 1.493800e+00 -1.499218e-02 2.000032e-03 < Atom coordinates: 2 H -6.614902e-01 1.967465e+00 1.887890e-03 -3.500456e-01 1.041138e+00 9.990282e-04 < Atom coordinates: 3 H -6.956092e-01 -9.834874e-01 -1.738371e+00 -3.681005e-01 -5.204391e-01 -9.199065e-01 < Atom coordinates: 4 H -6.992235e-01 -9.840925e-01 1.703665e+00 -3.700131e-01 -5.207593e-01 9.015407e-01 < Atom coordinates: 5 H 3.499629e+00 9.826009e-01 -1.701990e+00 1.851924e+00 5.199700e-01 -9.006546e-01 < Atom coordinates: 6 H 3.458263e+00 9.901541e-01 1.719568e+00 1.830034e+00 5.239670e-01 9.099560e-01 < Atom coordinates: 7 H 3.514946e+00 -1.965518e+00 5.774352e-06 1.860029e+00 -1.040107e+00 3.055656e-06 > Atom coordinates: 0 C -1.152515e-06 3.777299e-02 -1.335929e-05 -6.098845e-07 1.998860e-02 -7.069430e-06 > Atom coordinates: 1 C 2.822872e+00 -2.833221e-02 3.781378e-03 1.493800e+00 -1.499276e-02 2.001019e-03 > Atom coordinates: 2 H -6.614994e-01 1.967455e+00 1.910772e-03 -3.500504e-01 1.041132e+00 1.011137e-03 > Atom coordinates: 3 H -6.956173e-01 -9.835006e-01 -1.738352e+00 -3.681048e-01 -5.204461e-01 -9.198963e-01 > Atom coordinates: 4 H -6.992325e-01 -9.841069e-01 1.703690e+00 -3.700179e-01 -5.207670e-01 9.015539e-01 > Atom coordinates: 5 H 3.499624e+00 9.826017e-01 -1.701992e+00 1.851921e+00 5.199704e-01 -9.006554e-01 > Atom coordinates: 6 H 3.458264e+00 9.901541e-01 1.719567e+00 1.830035e+00 5.239670e-01 9.099558e-01 > Atom coordinates: 7 H 3.514948e+00 -1.965518e+00 5.656209e-06 1.860030e+00 -1.040107e+00 2.993137e-06 < Center of Mass: 1.409688e+00 4.008516e-03 9.965591e-04 7.459748e-01 2.121215e-03 5.273564e-04 > Center of Mass: 1.409688e+00 4.008515e-03 9.965599e-04 7.459748e-01 2.121215e-03 5.273568e-04 < Atom momenta: 0 C -3.595881e-04 -2.176188e-03 -5.111438e-04 -2.996220e-02 -1.813280e-01 -4.259039e-02 < Atom momenta: 1 C -1.032311e-05 1.251038e-03 5.110521e-06 -8.601593e-04 1.042411e-01 4.258275e-04 < Atom momenta: 2 H -6.115765e-04 5.063842e-04 -1.304488e-05 -5.095881e-02 4.219379e-02 -1.086947e-03 < Atom momenta: 3 H -7.500522e-06 8.176176e-04 1.255131e-03 -6.249712e-04 6.812691e-02 1.045821e-01 < Atom momenta: 4 H -1.767535e-04 5.459593e-04 -7.966367e-04 -1.472775e-02 4.549134e-02 -6.637871e-02 < Atom momenta: 5 H 3.203855e-04 -4.030803e-04 6.100003e-04 2.669570e-02 -3.358614e-02 5.082747e-02 < Atom momenta: 6 H 4.528173e-04 -4.431446e-04 -5.904543e-04 3.773041e-02 -3.692444e-02 -4.919883e-02 < Atom momenta: 7 H 3.925389e-04 -9.858598e-05 4.103811e-05 3.270779e-02 -8.214548e-03 3.419447e-03 > Atom momenta: 0 C -2.286405e-04 -2.000103e-03 -8.210434e-04 -1.905117e-02 -1.666560e-01 -6.841236e-02 > Atom momenta: 1 C -4.016522e-05 1.204690e-03 8.410446e-05 -3.346715e-03 1.003792e-01 7.007894e-03 > Atom momenta: 2 H -6.443137e-04 4.700982e-04 6.824918e-05 -5.368659e-02 3.917031e-02 5.686773e-03 > Atom momenta: 3 H -3.637378e-05 7.706187e-04 1.323338e-03 -3.030797e-03 6.421079e-02 1.102654e-01 > Atom momenta: 4 H -2.085003e-04 4.949273e-04 -7.077066e-04 -1.737301e-02 4.123917e-02 -5.896873e-02 > Atom momenta: 5 H 3.014001e-04 -3.999431e-04 6.043286e-04 2.511377e-02 -3.332473e-02 5.035488e-02 > Atom momenta: 6 H 4.583161e-04 -4.432058e-04 -5.918895e-04 3.818859e-02 -3.692954e-02 -4.931842e-02 > Atom momenta: 7 H 3.982772e-04 -9.708238e-05 4.061960e-05 3.318593e-02 -8.089261e-03 3.384575e-03 < Energy of MO: 0 occ -1.267368e+00 -3.448711e+01 < Energy of MO: 1 occ -8.274816e-01 -2.251710e+01 < Energy of MO: 2 occ -5.676724e-01 -1.544728e+01 < Energy of MO: 3 occ -5.623346e-01 -1.530203e+01 < Energy of MO: 4 occ -4.990329e-01 -1.357949e+01 < Energy of MO: 5 occ -4.428080e-01 -1.204952e+01 < Energy of MO: 6 occ -4.364914e-01 -1.187763e+01 < Energy of MO: 7 unocc 1.458343e-01 3.968384e+00 < Energy of MO: 8 unocc 1.466920e-01 3.991725e+00 < Energy of MO: 9 unocc 1.509553e-01 4.107735e+00 < Energy of MO: 10 unocc 1.540799e-01 4.192762e+00 < Energy of MO: 11 unocc 1.736447e-01 4.725149e+00 < Energy of MO: 12 unocc 1.783349e-01 4.852779e+00 < Energy of MO: 13 unocc 1.840190e-01 5.007453e+00 > Energy of MO: 0 occ -1.267367e+00 -3.448709e+01 > Energy of MO: 1 occ -8.274810e-01 -2.251708e+01 > Energy of MO: 2 occ -5.676729e-01 -1.544729e+01 > Energy of MO: 3 occ -5.623330e-01 -1.530198e+01 > Energy of MO: 4 occ -4.990341e-01 -1.357952e+01 > Energy of MO: 5 occ -4.428079e-01 -1.204951e+01 > Energy of MO: 6 occ -4.364899e-01 -1.187759e+01 > Energy of MO: 7 unocc 1.458341e-01 3.968378e+00 > Energy of MO: 8 unocc 1.466907e-01 3.991689e+00 > Energy of MO: 9 unocc 1.509545e-01 4.107713e+00 > Energy of MO: 10 unocc 1.540799e-01 4.192761e+00 > Energy of MO: 11 unocc 1.736454e-01 4.725169e+00 > Energy of MO: 12 unocc 1.783338e-01 4.852749e+00 > Energy of MO: 13 unocc 1.840194e-01 5.007464e+00 < Core repulsion energy: 2.185525e+01 5.947163e+02 > Core repulsion energy: 2.185523e+01 5.947158e+02 < Empirical van der Waals correction: -1.838814e-03 -5.003708e-02 > Empirical van der Waals correction: -1.838805e-03 -5.003682e-02 < Total Dipole moment(SCF): -1.740200e-02 -3.253703e-02 -1.355303e-02 3.930868e-02 -4.423149e-02 -8.270089e-02 -3.444836e-02 9.991272e-02 > Total Dipole moment(SCF): -1.741315e-02 -3.254446e-02 -1.354244e-02 3.931612e-02 -4.425981e-02 -8.271979e-02 -3.442145e-02 9.993163e-02 < Electronic Dipole moment(SCF): 1.022343e-02 -2.135523e-02 5.072636e-04 2.368167e-02 2.598537e-02 -5.427959e-02 1.289336e-03 6.019282e-02 > Electronic Dipole moment(SCF): 1.023750e-02 -2.133029e-02 4.602417e-04 2.366431e-02 2.602114e-02 -5.421621e-02 1.169818e-03 6.014870e-02 < Core Dipole moment: -2.762543e-02 -1.118180e-02 -1.406029e-02 3.295283e-02 -7.021686e-02 -2.842129e-02 -3.573770e-02 8.375774e-02 > Core Dipole moment: -2.765065e-02 -1.121417e-02 -1.400268e-02 3.296045e-02 -7.028095e-02 -2.850358e-02 -3.559127e-02 8.377711e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173942e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159491e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159801e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676815e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744431e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752273e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743848e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257166e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173952e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159472e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159891e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676941e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744150e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752199e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743871e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.257193e-02 < Core kinetic: 1.997658e-05 5.435948e-04 < Core repulsion: 2.185525e+01 5.947163e+02 < VdW correction: -1.838814e-03 -5.003708e-02 > Core kinetic: 1.966312e-05 5.350650e-04 > Core repulsion: 2.185523e+01 5.947158e+02 > VdW correction: -1.838805e-03 -5.003682e-02 < Error: 3.207925e-09 8.729277e-08 > Error: 9.580022e-02 2.606877e+00 < Atom coordinates: 0 C -7.546168e-06 3.774885e-02 -1.072683e-05 -3.993260e-06 1.997583e-02 -5.676394e-06 < Atom coordinates: 1 C 2.822873e+00 -2.831964e-02 3.779559e-03 1.493800e+00 -1.498611e-02 2.000057e-03 < Atom coordinates: 2 H -6.615571e-01 1.967521e+00 1.886463e-03 -3.500810e-01 1.041167e+00 9.982730e-04 < Atom coordinates: 3 H -6.956101e-01 -9.833979e-01 -1.738234e+00 -3.681010e-01 -5.203918e-01 -9.198338e-01 < Atom coordinates: 4 H -6.992429e-01 -9.840328e-01 1.703578e+00 -3.700234e-01 -5.207277e-01 9.014945e-01 < Atom coordinates: 5 H 3.499664e+00 9.825568e-01 -1.701924e+00 1.851942e+00 5.199466e-01 -9.006192e-01 < Atom coordinates: 6 H 3.458312e+00 9.901057e-01 1.719503e+00 1.830060e+00 5.239413e-01 9.099218e-01 < Atom coordinates: 7 H 3.514989e+00 -1.965529e+00 1.026471e-05 1.860052e+00 -1.040113e+00 5.431849e-06 > Atom coordinates: 0 C -3.422785e-06 3.775440e-02 -2.048739e-05 -1.811260e-06 1.997877e-02 -1.084146e-05 > Atom coordinates: 1 C 2.822872e+00 -2.832110e-02 3.782047e-03 1.493799e+00 -1.498688e-02 2.001373e-03 > Atom coordinates: 2 H -6.615694e-01 1.967507e+00 1.916969e-03 -3.500875e-01 1.041160e+00 1.014416e-03 > Atom coordinates: 3 H -6.956209e-01 -9.834156e-01 -1.738208e+00 -3.681067e-01 -5.204011e-01 -9.198203e-01 > Atom coordinates: 4 H -6.992548e-01 -9.840520e-01 1.703611e+00 -3.700297e-01 -5.207379e-01 9.015122e-01 > Atom coordinates: 5 H 3.499657e+00 9.825579e-01 -1.701926e+00 1.851939e+00 5.199473e-01 -9.006204e-01 > Atom coordinates: 6 H 3.458314e+00 9.901056e-01 1.719503e+00 1.830061e+00 5.239413e-01 9.099215e-01 > Atom coordinates: 7 H 3.514991e+00 -1.965528e+00 1.010737e-05 1.860053e+00 -1.040113e+00 5.348590e-06 < Center of Mass: 1.409688e+00 4.008517e-03 9.965598e-04 7.459748e-01 2.121216e-03 5.273567e-04 > Center of Mass: 1.409688e+00 4.008516e-03 9.965608e-04 7.459748e-01 2.121215e-03 5.273573e-04 < Atom momenta: 0 C -4.791636e-04 -2.899367e-03 -6.810911e-04 -3.992568e-02 -2.415859e-01 -5.675103e-02 < Atom momenta: 1 C -1.385193e-05 1.666985e-03 6.837569e-06 -1.154194e-03 1.388994e-01 5.697314e-04 < Atom momenta: 2 H -8.149999e-04 6.742808e-04 -1.737757e-05 -6.790880e-02 5.618356e-02 -1.447963e-03 < Atom momenta: 3 H -1.039997e-05 1.089384e-03 1.672175e-03 -8.665637e-04 9.077147e-02 1.393318e-01 < Atom momenta: 4 H -2.358967e-04 7.274399e-04 -1.061292e-03 -1.965578e-02 6.061297e-02 -8.843075e-02 < Atom momenta: 5 H 4.272979e-04 -5.370625e-04 8.126816e-04 3.560404e-02 -4.475003e-02 6.771562e-02 < Atom momenta: 6 H 6.038230e-04 -5.904833e-04 -7.866427e-04 5.031276e-02 -4.920124e-02 -6.554597e-02 < Atom momenta: 7 H 5.231912e-04 -1.311770e-04 5.470902e-05 4.359422e-02 -1.093015e-02 4.558557e-03 > Atom momenta: 0 C -3.483345e-04 -2.723536e-03 -9.905998e-04 -2.902452e-02 -2.269350e-01 -8.254043e-02 > Atom momenta: 1 C -4.366908e-05 1.620668e-03 8.578197e-05 -3.638668e-03 1.350400e-01 7.147670e-03 > Atom momenta: 2 H -8.477531e-04 6.380828e-04 6.388536e-05 -7.063792e-02 5.316741e-02 5.323163e-03 > Atom momenta: 3 H -3.927970e-05 1.042384e-03 1.740305e-03 -3.272930e-03 8.685528e-02 1.450086e-01 > Atom momenta: 4 H -2.675252e-04 6.765585e-04 -9.726184e-04 -2.229119e-02 5.637335e-02 -8.104215e-02 > Atom momenta: 5 H 4.083186e-04 -5.339350e-04 8.070264e-04 3.402261e-02 -4.448944e-02 6.724441e-02 > Atom momenta: 6 H 6.093175e-04 -5.905434e-04 -7.880725e-04 5.077058e-02 -4.920626e-02 -6.566510e-02 > Atom momenta: 7 H 5.289255e-04 -1.296794e-04 5.429193e-05 4.407202e-02 -1.080537e-02 4.523804e-03 < Energy of MO: 0 occ -1.267380e+00 -3.448745e+01 < Energy of MO: 1 occ -8.275026e-01 -2.251767e+01 < Energy of MO: 2 occ -5.676668e-01 -1.544712e+01 < Energy of MO: 3 occ -5.623424e-01 -1.530224e+01 < Energy of MO: 4 occ -4.990395e-01 -1.357966e+01 < Energy of MO: 5 occ -4.428064e-01 -1.204947e+01 < Energy of MO: 6 occ -4.365027e-01 -1.187794e+01 < Energy of MO: 7 unocc 1.458399e-01 3.968537e+00 < Energy of MO: 8 unocc 1.467027e-01 3.992015e+00 < Energy of MO: 9 unocc 1.509555e-01 4.107740e+00 > Energy of MO: 0 occ -1.267379e+00 -3.448741e+01 > Energy of MO: 1 occ -8.275019e-01 -2.251765e+01 > Energy of MO: 2 occ -5.676674e-01 -1.544714e+01 > Energy of MO: 3 occ -5.623404e-01 -1.530218e+01 > Energy of MO: 4 occ -4.990409e-01 -1.357970e+01 > Energy of MO: 5 occ -4.428063e-01 -1.204947e+01 > Energy of MO: 6 occ -4.365008e-01 -1.187789e+01 > Energy of MO: 7 unocc 1.458396e-01 3.968530e+00 > Energy of MO: 8 unocc 1.467010e-01 3.991970e+00 > Energy of MO: 9 unocc 1.509545e-01 4.107713e+00 < Energy of MO: 11 unocc 1.736476e-01 4.725230e+00 < Energy of MO: 12 unocc 1.783461e-01 4.853082e+00 < Energy of MO: 13 unocc 1.840146e-01 5.007332e+00 > Energy of MO: 11 unocc 1.736485e-01 4.725255e+00 > Energy of MO: 12 unocc 1.783447e-01 4.853045e+00 > Energy of MO: 13 unocc 1.840151e-01 5.007346e+00 < Core repulsion energy: 2.185545e+01 5.947217e+02 > Core repulsion energy: 2.185543e+01 5.947212e+02 < Empirical van der Waals correction: -1.838688e-03 -5.003365e-02 > Empirical van der Waals correction: -1.838676e-03 -5.003333e-02 < Total Dipole moment(SCF): -1.731299e-02 -3.244540e-02 -1.350752e-02 3.917775e-02 -4.400524e-02 -8.246799e-02 -3.433269e-02 9.957994e-02 > Total Dipole moment(SCF): -1.732692e-02 -3.245456e-02 -1.349449e-02 3.918702e-02 -4.404065e-02 -8.249129e-02 -3.429958e-02 9.960348e-02 < Electronic Dipole moment(SCF): 1.027788e-02 -2.134996e-02 5.055169e-04 2.370045e-02 2.612378e-02 -5.426621e-02 1.284896e-03 6.024055e-02 > Electronic Dipole moment(SCF): 1.029546e-02 -2.131869e-02 4.465766e-04 2.367874e-02 2.616845e-02 -5.418673e-02 1.135085e-03 6.018536e-02 < Core Dipole moment: -2.759087e-02 -1.109543e-02 -1.401303e-02 3.287446e-02 -7.012902e-02 -2.820178e-02 -3.561758e-02 8.355855e-02 > Core Dipole moment: -2.762238e-02 -1.113587e-02 -1.394107e-02 3.288399e-02 -7.020911e-02 -2.830456e-02 -3.543467e-02 8.358279e-02 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173851e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159399e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159428e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676650e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744179e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752015e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743579e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256647e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173857e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159382e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.159529e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.676797e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.743804e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.751938e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.743625e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.256700e-02 < Core kinetic: 3.115648e-05 8.478176e-04 < Core repulsion: 2.185545e+01 5.947217e+02 < VdW correction: -1.838688e-03 -5.003365e-02 > Core kinetic: 3.074767e-05 8.366933e-04 > Core repulsion: 2.185543e+01 5.947212e+02 > VdW correction: -1.838676e-03 -5.003333e-02 < Error: 4.976553e-09 1.354200e-07 > Error: 9.580022e-02 2.606877e+00 < Atom coordinates: 0 C -1.178636e-05 3.772320e-02 -1.675381e-05 -6.237071e-06 1.996226e-02 -8.865734e-06 < Atom coordinates: 1 C 2.822873e+00 -2.830489e-02 3.779620e-03 1.493800e+00 -1.497830e-02 2.000089e-03 < Atom coordinates: 2 H -6.616431e-01 1.967592e+00 1.884630e-03 -3.501265e-01 1.041205e+00 9.973032e-04 < Atom coordinates: 3 H -6.956112e-01 -9.832830e-01 -1.738058e+00 -3.681016e-01 -5.203310e-01 -9.197405e-01 < Atom coordinates: 4 H -6.992678e-01 -9.839561e-01 1.703466e+00 -3.700366e-01 -5.206871e-01 9.014353e-01 < Atom coordinates: 5 H 3.499709e+00 9.825001e-01 -1.701838e+00 1.851966e+00 5.199167e-01 -9.005739e-01 < Atom coordinates: 6 H 3.458376e+00 9.900434e-01 1.719420e+00 1.830094e+00 5.239084e-01 9.098779e-01 < Atom coordinates: 7 H 3.515044e+00 -1.965543e+00 1.603700e-05 1.860081e+00 -1.040120e+00 8.486416e-06 > Atom coordinates: 0 C -6.634103e-06 3.773013e-02 -2.894792e-05 -3.510616e-06 1.996592e-02 -1.531858e-05 > Atom coordinates: 1 C 2.822871e+00 -2.830671e-02 3.782728e-03 1.493799e+00 -1.497927e-02 2.001733e-03 > Atom coordinates: 2 H -6.616585e-01 1.967575e+00 1.922756e-03 -3.501346e-01 1.041196e+00 1.017479e-03 > Atom coordinates: 3 H -6.956247e-01 -9.833051e-01 -1.738026e+00 -3.681087e-01 -5.203426e-01 -9.197236e-01 > Atom coordinates: 4 H -6.992827e-01 -9.839800e-01 1.703508e+00 -3.700444e-01 -5.206998e-01 9.014574e-01 > Atom coordinates: 5 H 3.499700e+00 9.825016e-01 -1.701841e+00 1.851962e+00 5.199174e-01 -9.005753e-01 > Atom coordinates: 6 H 3.458378e+00 9.900433e-01 1.719419e+00 1.830095e+00 5.239084e-01 9.098776e-01 > Atom coordinates: 7 H 3.515047e+00 -1.965542e+00 1.584062e-05 1.860083e+00 -1.040120e+00 8.382494e-06 < Center of Mass: 1.409688e+00 4.008519e-03 9.965607e-04 7.459748e-01 2.121217e-03 5.273572e-04 > Center of Mass: 1.409688e+00 4.008518e-03 9.965620e-04 7.459748e-01 2.121216e-03 5.273579e-04 < Atom momenta: 0 C -5.984898e-04 -3.620654e-03 -8.506680e-04 -4.986838e-02 -3.016862e-01 -7.088079e-02 < Atom momenta: 1 C -1.746069e-05 2.082025e-03 8.584891e-06 -1.454889e-03 1.734820e-01 7.153248e-04 < Atom momenta: 2 H -1.018051e-03 8.414103e-04 -2.169637e-05 -8.482774e-02 7.010940e-02 -1.807822e-03 < Atom momenta: 3 H -1.364204e-05 1.360490e-03 2.088078e-03 -1.136705e-03 1.133610e-01 1.739863e-01 < Atom momenta: 4 H -2.952335e-04 9.084893e-04 -1.325184e-03 -2.459994e-02 7.569868e-02 -1.104192e-01 < Atom momenta: 5 H 5.343120e-04 -6.707226e-04 1.014805e-03 4.452084e-02 -5.588708e-02 8.455727e-02 < Atom momenta: 6 H 7.548873e-04 -7.375012e-04 -9.822920e-04 6.289999e-02 -6.145132e-02 -8.184819e-02 < Atom momenta: 7 H 6.536774e-04 -1.635369e-04 6.837275e-05 5.446681e-02 -1.362650e-02 5.697070e-03 > Atom momenta: 0 C -4.678124e-04 -3.445147e-03 -1.159676e-03 -3.897985e-02 -2.870624e-01 -9.662851e-02 > Atom momenta: 1 C -4.724579e-05 2.035747e-03 8.746601e-05 -3.936693e-03 1.696260e-01 7.287990e-03 > Atom momenta: 2 H -1.050825e-03 8.053249e-04 5.952733e-05 -8.755861e-02 6.710264e-02 4.960037e-03 > Atom momenta: 3 H -4.253051e-05 1.313488e-03 2.156109e-03 -3.543799e-03 1.094447e-01 1.796550e-01 > Atom momenta: 4 H -3.267096e-04 8.578011e-04 -1.236840e-03 -2.722265e-02 7.147515e-02 -1.030580e-01 > Atom momenta: 5 H 5.153405e-04 -6.676075e-04 1.009171e-03 4.294007e-02 -5.562752e-02 8.408782e-02 > Atom momenta: 6 H 7.603762e-04 -7.375600e-04 -9.837149e-04 6.335735e-02 -6.145622e-02 -8.196675e-02 > Atom momenta: 7 H 6.594065e-04 -1.620468e-04 6.795739e-05 5.494418e-02 -1.350234e-02 5.662460e-03 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_force.in > temp.dat command: diff c2h6_pm3_vdw_force.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > < Error: 1.999307e-10 5.440436e-09 > Error: 1.999236e-10 5.440242e-09 < Error: 7.976322e-10 2.170485e-08 > Error: 7.976393e-10 2.170504e-08 < Error: 1.806463e-09 4.915674e-08 > Error: 1.806619e-09 4.916099e-08 < Error: 3.207925e-09 8.729277e-08 > Error: 3.207882e-09 8.729161e-08 < Error: 4.976553e-09 1.354200e-07 > Error: 4.976570e-09 1.354205e-07 --------------------------------------------------- ------ Test of vdw correction in PM3/HF-MC ------ --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_pm3_vdw_MC.in > temp.dat command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.267346e+00 -3.448652e+01 < Energy of MO: 1 occ -8.274441e-01 -2.251608e+01 < Energy of MO: 2 occ -5.676823e-01 -1.544755e+01 < Energy of MO: 3 occ -5.623206e-01 -1.530165e+01 < Energy of MO: 4 occ -4.990213e-01 -1.357917e+01 < Energy of MO: 5 occ -4.428108e-01 -1.204959e+01 < Energy of MO: 6 occ -4.364713e-01 -1.187708e+01 < Energy of MO: 7 unocc 1.458240e-01 3.968104e+00 < Energy of MO: 8 unocc 1.466731e-01 3.991211e+00 < Energy of MO: 9 unocc 1.509548e-01 4.107723e+00 < Energy of MO: 10 unocc 1.540652e-01 4.192360e+00 < Energy of MO: 11 unocc 1.736394e-01 4.725006e+00 < Energy of MO: 12 unocc 1.783150e-01 4.852237e+00 < Energy of MO: 13 unocc 1.840269e-01 5.007667e+00 > Energy of MO: 0 occ -1.208751e+00 -3.289205e+01 > Energy of MO: 1 occ -7.867970e-01 -2.141001e+01 > Energy of MO: 2 occ -5.568073e-01 -1.515162e+01 > Energy of MO: 3 occ -5.452990e-01 -1.483846e+01 > Energy of MO: 4 occ -4.445399e-01 -1.209664e+01 > Energy of MO: 5 occ -4.273160e-01 -1.162795e+01 > Energy of MO: 6 occ -3.689619e-01 -1.004004e+01 > Energy of MO: 7 unocc -9.662041e-03 -2.629196e-01 > Energy of MO: 8 unocc 1.265272e-01 3.443007e+00 > Energy of MO: 9 unocc 1.576828e-01 4.290802e+00 > Energy of MO: 10 unocc 1.663916e-01 4.527781e+00 > Energy of MO: 11 unocc 1.765553e-01 4.804351e+00 > Energy of MO: 12 unocc 1.928238e-01 5.247045e+00 > Energy of MO: 13 unocc 2.232944e-01 6.076198e+00 < Electronic energy(SCF): -1.212780e+01 -3.300168e+02 > Electronic energy(SCF): -1.185759e+01 -3.226639e+02 < Total Dipole moment(SCF): -1.756247e-02 -3.270272e-02 -1.363573e-02 3.954543e-02 -4.463936e-02 -8.312204e-02 -3.465858e-02 1.005145e-01 > Total Dipole moment(SCF): 1.625244e+00 2.557174e-01 -4.762647e-01 1.712786e+00 4.130958e+00 6.499690e-01 -1.210544e+00 4.353469e+00 < Electronic Dipole moment(SCF): 1.012444e-02 -2.136713e-02 5.086683e-04 2.364989e-02 2.573377e-02 -5.430985e-02 1.292906e-03 6.011205e-02 > Electronic Dipole moment(SCF): 1.652931e+00 2.670530e-01 -4.621203e-01 1.736966e+00 4.201332e+00 6.787812e-01 -1.174593e+00 4.414929e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.174044e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.159704e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.160154e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.677095e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.744781e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.752872e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.744436e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.258139e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 3.335677e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -6.519123e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 -2.479196e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 -2.006285e-03 > Mulliken charge(SCF): 0 4 H 1.000000e+00 -6.676471e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 2.639532e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 7.390924e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.404513e-02 < (inc. core rep. and vdW): -1.212780e+01 -3.300168e+02 > (inc. core rep. and vdW): -1.185759e+01 -3.226639e+02 < Energy of MO: 0 occ -1.269825e+00 -3.455397e+01 < Energy of MO: 1 occ -8.285863e-01 -2.254716e+01 < Energy of MO: 2 occ -5.663729e-01 -1.541191e+01 < Energy of MO: 3 occ -5.653717e-01 -1.538467e+01 < Energy of MO: 4 occ -4.989722e-01 -1.357783e+01 < Energy of MO: 5 occ -4.421119e-01 -1.203057e+01 < Energy of MO: 6 occ -4.378590e-01 -1.191485e+01 < Energy of MO: 7 unocc 1.453597e-01 3.955471e+00 < Energy of MO: 8 unocc 1.478249e-01 4.022552e+00 < Energy of MO: 9 unocc 1.508733e-01 4.105504e+00 < Energy of MO: 10 unocc 1.548085e-01 4.212587e+00 < Energy of MO: 11 unocc 1.732411e-01 4.714168e+00 < Energy of MO: 12 unocc 1.806441e-01 4.915616e+00 < Energy of MO: 13 unocc 1.839025e-01 5.004282e+00 > Energy of MO: 0 occ -1.271964e+00 -3.461217e+01 > Energy of MO: 1 occ -8.291852e-01 -2.256346e+01 > Energy of MO: 2 occ -5.682851e-01 -1.546395e+01 > Energy of MO: 3 occ -5.650163e-01 -1.537500e+01 > Energy of MO: 4 occ -4.988098e-01 -1.357341e+01 > Energy of MO: 5 occ -4.428338e-01 -1.205022e+01 > Energy of MO: 6 occ -4.381818e-01 -1.192363e+01 > Energy of MO: 7 unocc 1.463971e-01 3.983700e+00 > Energy of MO: 8 unocc 1.484583e-01 4.039789e+00 > Energy of MO: 9 unocc 1.508792e-01 4.105665e+00 > Energy of MO: 10 unocc 1.555045e-01 4.231526e+00 > Energy of MO: 11 unocc 1.735243e-01 4.721874e+00 > Energy of MO: 12 unocc 1.807296e-01 4.917943e+00 > Energy of MO: 13 unocc 1.841643e-01 5.011405e+00 < Electronic energy(SCF): -1.212678e+01 -3.299892e+02 > Electronic energy(SCF): -1.212701e+01 -3.299955e+02 < Core repulsion energy: 2.189056e+01 5.956771e+02 > Core repulsion energy: 2.192107e+01 5.965076e+02 < Empirical van der Waals correction: -1.849242e-03 -5.032083e-02 > Empirical van der Waals correction: -1.858528e-03 -5.057354e-02 < Total Dipole moment(SCF): -4.878641e-02 -1.636788e-02 3.994702e-02 6.514434e-02 -1.240027e-01 -4.160300e-02 1.015352e-01 1.655804e-01 > Total Dipole moment(SCF): -1.165358e-01 -1.995916e-02 3.496541e-02 1.232946e-01 -2.962046e-01 -5.073115e-02 8.887323e-02 3.133836e-01 < Electronic Dipole moment(SCF): -1.765373e-03 4.285062e-02 7.698524e-03 4.357246e-02 -4.487132e-03 1.089154e-01 1.956770e-02 1.107502e-01 > Electronic Dipole moment(SCF): -1.227496e-01 5.499330e-02 3.201469e-02 1.382630e-01 -3.119983e-01 1.397791e-01 8.137325e-02 3.514296e-01 < Core Dipole moment: -4.702103e-02 -5.921850e-02 3.224849e-02 8.220568e-02 -1.195156e-01 -1.505184e-01 8.196751e-02 2.089460e-01 > Core Dipole moment: 6.213735e-03 -7.495246e-02 2.950721e-03 7.526745e-02 1.579374e-02 -1.905102e-01 7.499986e-03 1.913108e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.182050e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.149962e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.175410e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.624554e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.772826e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.790192e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.956620e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.000514e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.173829e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.162074e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.360783e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.717910e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.803446e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.633559e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.820387e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 4.022937e-02 < Energy of MO: 0 occ -1.267163e+00 -3.448155e+01 < Energy of MO: 1 occ -8.273984e-01 -2.251484e+01 < Energy of MO: 2 occ -5.672060e-01 -1.543458e+01 < Energy of MO: 3 occ -5.623284e-01 -1.530186e+01 < Energy of MO: 4 occ -4.992229e-01 -1.358466e+01 < Energy of MO: 5 occ -4.426537e-01 -1.204532e+01 < Energy of MO: 6 occ -4.357286e-01 -1.185687e+01 < Energy of MO: 7 unocc 1.407026e-01 3.828743e+00 < Energy of MO: 8 unocc 1.478798e-01 4.024046e+00 < Energy of MO: 9 unocc 1.506241e-01 4.098724e+00 < Energy of MO: 10 unocc 1.551403e-01 4.221617e+00 < Energy of MO: 11 unocc 1.738838e-01 4.731657e+00 < Energy of MO: 12 unocc 1.793866e-01 4.881397e+00 < Energy of MO: 13 unocc 1.842203e-01 5.012930e+00 > Energy of MO: 0 occ -1.273259e+00 -3.464743e+01 > Energy of MO: 1 occ -8.334050e-01 -2.267829e+01 > Energy of MO: 2 occ -5.685217e-01 -1.547039e+01 > Energy of MO: 3 occ -5.640913e-01 -1.534983e+01 > Energy of MO: 4 occ -5.004722e-01 -1.361865e+01 > Energy of MO: 5 occ -4.441118e-01 -1.208499e+01 > Energy of MO: 6 occ -4.380185e-01 -1.191919e+01 > Energy of MO: 7 unocc 1.457976e-01 3.967386e+00 > Energy of MO: 8 unocc 1.483949e-01 4.038063e+00 > Energy of MO: 9 unocc 1.533384e-01 4.172583e+00 > Energy of MO: 10 unocc 1.562829e-01 4.252708e+00 > Energy of MO: 11 unocc 1.747087e-01 4.754103e+00 > Energy of MO: 12 unocc 1.807492e-01 4.918476e+00 > Energy of MO: 13 unocc 1.851313e-01 5.037720e+00 < Electronic energy(SCF): -1.212499e+01 -3.299404e+02 > Electronic energy(SCF): -1.212785e+01 -3.300183e+02 < Core repulsion energy: 2.184911e+01 5.945493e+02 > Core repulsion energy: 2.194429e+01 5.971393e+02 < Empirical van der Waals correction: -1.841313e-03 -5.010508e-02 > Empirical van der Waals correction: -1.825091e-03 -4.966365e-02 < Total Dipole moment(SCF): -1.820808e-01 -4.350650e-02 -1.929087e-02 1.881977e-01 -4.628033e-01 -1.105825e-01 -4.903251e-02 4.783509e-01 > Total Dipole moment(SCF): -2.770720e-02 -2.351210e-03 1.886511e-02 3.360222e-02 -7.042469e-02 -5.976180e-03 4.795033e-02 8.540835e-02 < Electronic Dipole moment(SCF): -1.464263e-01 5.775406e-02 5.722077e-04 1.574056e-01 -3.721785e-01 1.467962e-01 1.454407e-03 4.000851e-01 > Electronic Dipole moment(SCF): 1.173179e-02 6.123476e-02 5.795645e-02 8.512509e-02 2.981924e-02 1.556433e-01 1.473106e-01 2.163664e-01 < Core Dipole moment: -3.565454e-02 -1.012606e-01 -1.986308e-02 1.091764e-01 -9.062481e-02 -2.573787e-01 -5.048692e-02 2.774988e-01 > Core Dipole moment: -3.943899e-02 -6.358597e-02 -3.909134e-02 8.442003e-02 -1.002439e-01 -1.616194e-01 -9.936031e-02 2.145744e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.178326e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.143991e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.343771e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.702581e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.668460e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.632136e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.860356e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.015868e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.157261e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.128581e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.248771e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.412746e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.679967e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.648596e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.873612e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 3.994728e-02 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.194429e+01 5.971393e+02 > VdW correction: -1.825091e-03 -4.966365e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): -1.212785e+01 -3.300183e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C 7.418867e-04 4.109299e-02 1.574854e-03 3.925895e-04 2.174548e-02 8.333770e-04 > Atom coordinates: 1 C 2.823615e+00 -2.504742e-02 5.354307e-03 1.494193e+00 -1.325452e-02 2.833377e-03 > Atom coordinates: 2 H -6.606623e-01 1.970692e+00 3.464580e-03 -3.496074e-01 1.042845e+00 1.833377e-03 > Atom coordinates: 3 H -6.948663e-01 -9.803040e-01 -1.736973e+00 -3.677074e-01 -5.187545e-01 -9.191666e-01 > Atom coordinates: 4 H -7.170751e-01 -9.923601e-01 1.622892e+00 -3.794598e-01 -5.251343e-01 8.587972e-01 > Atom coordinates: 5 H 3.496806e+00 8.990163e-01 -1.665036e+00 1.850430e+00 4.757389e-01 -8.810991e-01 > Atom coordinates: 6 H 3.458941e+00 9.935150e-01 1.721226e+00 1.830393e+00 5.257455e-01 9.108334e-01 > Atom coordinates: 7 H 3.515633e+00 -1.962206e+00 1.574854e-03 1.860393e+00 -1.038355e+00 8.333770e-04 < Energy of MO: 0 occ -1.265566e+00 -3.443808e+01 < Energy of MO: 1 occ -8.269457e-01 -2.250252e+01 < Energy of MO: 2 occ -5.664344e-01 -1.541359e+01 < Energy of MO: 3 occ -5.618235e-01 -1.528812e+01 < Energy of MO: 4 occ -4.993953e-01 -1.358935e+01 < Energy of MO: 5 occ -4.415345e-01 -1.201486e+01 < Energy of MO: 6 occ -4.361762e-01 -1.186905e+01 < Energy of MO: 7 unocc 1.409821e-01 3.836348e+00 < Energy of MO: 8 unocc 1.461115e-01 3.975928e+00 < Energy of MO: 9 unocc 1.499630e-01 4.080732e+00 < Energy of MO: 10 unocc 1.560123e-01 4.245345e+00 < Energy of MO: 11 unocc 1.730921e-01 4.710112e+00 < Energy of MO: 12 unocc 1.800516e-01 4.899494e+00 < Energy of MO: 13 unocc 1.834913e-01 4.993092e+00 > Energy of MO: 0 occ -1.275805e+00 -3.471669e+01 > Energy of MO: 1 occ -8.325286e-01 -2.265444e+01 > Energy of MO: 2 occ -5.715873e-01 -1.555381e+01 > Energy of MO: 3 occ -5.639165e-01 -1.534507e+01 > Energy of MO: 4 occ -4.988861e-01 -1.357549e+01 > Energy of MO: 5 occ -4.454651e-01 -1.212182e+01 > Energy of MO: 6 occ -4.378079e-01 -1.191345e+01 > Energy of MO: 7 unocc 1.460978e-01 3.975554e+00 > Energy of MO: 8 unocc 1.490039e-01 4.054634e+00 > Energy of MO: 9 unocc 1.541655e-01 4.195089e+00 > Energy of MO: 10 unocc 1.564197e-01 4.256430e+00 > Energy of MO: 11 unocc 1.736190e-01 4.724451e+00 > Energy of MO: 12 unocc 1.805107e-01 4.911984e+00 > Energy of MO: 13 unocc 1.864446e-01 5.073455e+00 < Electronic energy(SCF): -1.212488e+01 -3.299374e+02 > Electronic energy(SCF): -1.212686e+01 -3.299912e+02 < Core repulsion energy: 2.182517e+01 5.938980e+02 > Core repulsion energy: 2.197810e+01 5.980594e+02 < Empirical van der Waals correction: -1.830324e-03 -4.980606e-02 > Empirical van der Waals correction: -1.848157e-03 -5.029130e-02 < Total Dipole moment(SCF): -1.988183e-01 -6.746960e-02 8.942222e-02 2.282043e-01 -5.053459e-01 -1.714907e-01 2.272886e-01 5.800376e-01 > Total Dipole moment(SCF): -3.396468e-02 -2.814960e-02 3.760406e-02 5.796606e-02 -8.632962e-02 -7.154916e-02 9.557999e-02 1.473351e-01 < Electronic Dipole moment(SCF): -1.442042e-01 1.273799e-02 3.881308e-02 1.498785e-01 -3.665306e-01 3.237675e-02 9.865304e-02 3.809532e-01 > Electronic Dipole moment(SCF): -3.972047e-02 3.539873e-02 1.017540e-01 1.148245e-01 -1.009594e-01 8.997463e-02 2.586328e-01 2.918547e-01 < Core Dipole moment: -5.461415e-02 -8.020759e-02 5.060913e-02 1.094406e-01 -1.388153e-01 -2.038674e-01 1.286356e-01 2.781703e-01 > Core Dipole moment: 5.755793e-03 -6.354833e-02 -6.414991e-02 9.048056e-02 1.462977e-02 -1.615238e-01 -1.630528e-01 2.299787e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.180522e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.135101e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.140258e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.684584e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.809304e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.623675e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.881105e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 4.017307e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.154035e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.157803e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.244069e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.387940e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.992696e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.660021e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.898151e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 3.935509e-02 < Core repulsion: 2.190779e+01 5.961461e+02 < VdW correction: -1.835719e-03 -4.995287e-02 > Core repulsion: 2.197810e+01 5.980594e+02 > VdW correction: -1.848157e-03 -5.029130e-02 < (inc. core rep. and vdW): -1.212759e+01 -3.300111e+02 > (inc. core rep. and vdW): -1.212686e+01 -3.299912e+02 < Atom coordinates: 0 C 1.179654e-04 4.070798e-02 -1.188489e-03 6.242460e-05 2.154173e-02 -6.289213e-04 < Atom coordinates: 1 C 2.822991e+00 -2.543244e-02 2.590963e-03 1.493862e+00 -1.345827e-02 1.371079e-03 < Atom coordinates: 2 H -6.612862e-01 1.970307e+00 7.012371e-04 -3.499376e-01 1.042642e+00 3.710787e-04 < Atom coordinates: 3 H -6.954902e-01 -9.806890e-01 -1.739737e+00 -3.680376e-01 -5.189583e-01 -9.206289e-01 < Atom coordinates: 4 H -6.990807e-01 -9.812559e-01 1.702589e+00 -3.699376e-01 -5.192583e-01 9.009711e-01 < Atom coordinates: 5 H 3.496182e+00 8.986313e-01 -1.667799e+00 1.850100e+00 4.755352e-01 -8.825614e-01 < Atom coordinates: 6 H 3.458317e+00 9.931300e-01 1.718462e+00 1.830062e+00 5.255417e-01 9.093711e-01 < Atom coordinates: 7 H 3.515009e+00 -1.962591e+00 -1.188489e-03 1.860062e+00 -1.038558e+00 -6.289213e-04 > Atom coordinates: 0 C -2.111176e-03 4.109062e-02 3.156755e-03 -1.117186e-03 2.174422e-02 1.670483e-03 > Atom coordinates: 1 C 2.820762e+00 -2.504980e-02 6.936208e-03 1.492683e+00 -1.325578e-02 3.670483e-03 > Atom coordinates: 2 H -5.783777e-01 1.970761e+00 -4.215870e-02 -3.060643e-01 1.042882e+00 -2.230942e-02 > Atom coordinates: 3 H -6.977194e-01 -9.803064e-01 -1.735391e+00 -3.692172e-01 -5.187558e-01 -9.183295e-01 > Atom coordinates: 4 H -7.199282e-01 -9.923625e-01 1.624474e+00 -3.809696e-01 -5.251356e-01 8.596343e-01 > Atom coordinates: 5 H 3.493953e+00 8.990139e-01 -1.663454e+00 1.848920e+00 4.757377e-01 -8.802620e-01 > Atom coordinates: 6 H 3.456088e+00 9.935126e-01 1.722808e+00 1.828883e+00 5.257442e-01 9.116705e-01 > Atom coordinates: 7 H 3.512779e+00 -1.962208e+00 3.156755e-03 1.858883e+00 -1.038356e+00 1.670483e-03 < Energy of MO: 0 occ -1.269293e+00 -3.453949e+01 < Energy of MO: 1 occ -8.297112e-01 -2.257777e+01 < Energy of MO: 2 occ -5.666672e-01 -1.541992e+01 < Energy of MO: 3 occ -5.640918e-01 -1.534984e+01 < Energy of MO: 4 occ -4.996845e-01 -1.359722e+01 < Energy of MO: 5 occ -4.420741e-01 -1.202954e+01 < Energy of MO: 6 occ -4.381067e-01 -1.192159e+01 < Energy of MO: 7 unocc 1.457831e-01 3.966993e+00 < Energy of MO: 8 unocc 1.480118e-01 4.027638e+00 < Energy of MO: 9 unocc 1.506276e-01 4.098819e+00 < Energy of MO: 10 unocc 1.551598e-01 4.222148e+00 < Energy of MO: 11 unocc 1.739130e-01 4.732453e+00 < Energy of MO: 12 unocc 1.802438e-01 4.904722e+00 < Energy of MO: 13 unocc 1.836537e-01 4.997511e+00 > Energy of MO: 0 occ -1.275666e+00 -3.471292e+01 > Energy of MO: 1 occ -8.338371e-01 -2.269004e+01 > Energy of MO: 2 occ -5.711235e-01 -1.554119e+01 > Energy of MO: 3 occ -5.636240e-01 -1.533711e+01 > Energy of MO: 4 occ -4.997477e-01 -1.359894e+01 > Energy of MO: 5 occ -4.455091e-01 -1.212302e+01 > Energy of MO: 6 occ -4.375857e-01 -1.190741e+01 > Energy of MO: 7 unocc 1.461110e-01 3.975913e+00 > Energy of MO: 8 unocc 1.485791e-01 4.043076e+00 > Energy of MO: 9 unocc 1.543999e-01 4.201469e+00 > Energy of MO: 10 unocc 1.565938e-01 4.261169e+00 > Energy of MO: 11 unocc 1.741871e-01 4.739911e+00 > Energy of MO: 12 unocc 1.804659e-01 4.910766e+00 > Energy of MO: 13 unocc 1.866526e-01 5.079116e+00 < Electronic energy(SCF): -1.212795e+01 -3.300209e+02 > Electronic energy(SCF): -1.212696e+01 -3.299941e+02 < Core repulsion energy: 2.188459e+01 5.955148e+02 > Core repulsion energy: 2.197771e+01 5.980487e+02 < Empirical van der Waals correction: -1.831793e-03 -4.984601e-02 > Empirical van der Waals correction: -1.832893e-03 -4.987596e-02 < Total Dipole moment(SCF): -7.120117e-02 -2.112740e-02 1.872389e-02 7.659345e-02 -1.809753e-01 -5.370052e-02 4.759138e-02 1.946812e-01 > Total Dipole moment(SCF): -5.850513e-02 -2.950659e-02 3.124323e-02 7.259220e-02 -1.487052e-01 -7.499830e-02 7.941237e-02 1.845110e-01 < Electronic Dipole moment(SCF): -5.042263e-02 3.509052e-02 2.732469e-02 6.723411e-02 -1.281616e-01 8.919123e-02 6.945246e-02 1.708921e-01 > Electronic Dipole moment(SCF): -8.564656e-02 2.144269e-02 8.661610e-02 1.236829e-01 -2.176919e-01 5.450189e-02 2.201562e-01 3.143708e-01 < Core Dipole moment: -2.077854e-02 -5.621793e-02 -8.600808e-03 6.054896e-02 -5.281379e-02 -1.428917e-01 -2.186108e-02 1.539001e-01 > Core Dipole moment: 2.714144e-02 -5.094928e-02 -5.537287e-02 7.999151e-02 6.898667e-02 -1.295002e-01 -1.407438e-01 2.033182e-01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.165800e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.148723e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 4.161294e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 3.660298e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 3.771632e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.671011e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.903540e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 3.977455e-02 > Mulliken charge(SCF): 0 0 C 4.000000e+00 -1.137600e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -1.155351e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 4.275980e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.378503e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.978799e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.630062e-02 > Mulliken charge(SCF): 0 6 H 1.000000e+00 3.758450e-02 > Mulliken charge(SCF): 0 7 H 1.000000e+00 3.907718e-02 < Core repulsion: 2.188459e+01 5.955148e+02 < VdW correction: -1.831793e-03 -4.984601e-02 > Core repulsion: 2.197771e+01 5.980487e+02 > VdW correction: -1.832893e-03 -4.987596e-02 < (inc. core rep. and vdW): -1.212795e+01 -3.300209e+02 > (inc. core rep. and vdW): -1.212696e+01 -3.299941e+02 < Atom coordinates: 0 C -4.361129e-04 4.062786e-02 -3.499568e-04 -2.307810e-04 2.149934e-02 -1.851892e-04 < Atom coordinates: 1 C 2.822437e+00 -2.551255e-02 3.429496e-03 1.493569e+00 -1.350066e-02 1.814811e-03 < Atom coordinates: 2 H -6.618403e-01 1.970227e+00 1.539769e-03 -3.502308e-01 1.042599e+00 8.148108e-04 < Atom coordinates: 3 H -6.960443e-01 -9.807691e-01 -1.738898e+00 -3.683308e-01 -5.190007e-01 -9.201852e-01 < Atom coordinates: 4 H -6.996348e-01 -9.813360e-01 1.703427e+00 -3.702308e-01 -5.193007e-01 9.014148e-01 < Atom coordinates: 5 H 3.512162e+00 9.009419e-01 -1.691983e+00 1.858556e+00 4.767579e-01 -8.953590e-01 < Atom coordinates: 6 H 3.457763e+00 9.930498e-01 1.719301e+00 1.829769e+00 5.254993e-01 9.098148e-01 < Atom coordinates: 7 H 3.514455e+00 -1.962671e+00 -3.499568e-04 1.859769e+00 -1.038601e+00 -1.851892e-04 > Atom coordinates: 0 C -3.461212e-03 4.029526e-02 2.602677e-03 -1.831595e-03 2.132333e-02 1.377277e-03 > Atom coordinates: 1 C 2.819412e+00 -2.584515e-02 6.382129e-03 1.491968e+00 -1.367667e-02 3.377277e-03 > Atom coordinates: 2 H -5.797277e-01 1.969966e+00 -4.271278e-02 -3.067787e-01 1.042461e+00 -2.260263e-02 > Atom coordinates: 3 H -6.990694e-01 -9.811017e-01 -1.735945e+00 -3.699316e-01 -5.191767e-01 -9.186227e-01 > Atom coordinates: 4 H -7.212782e-01 -9.931578e-01 1.623919e+00 -3.816840e-01 -5.255565e-01 8.593411e-01 > Atom coordinates: 5 H 3.492602e+00 8.982186e-01 -1.664008e+00 1.848206e+00 4.753168e-01 -8.805552e-01 > Atom coordinates: 6 H 3.454738e+00 9.927172e-01 1.722253e+00 1.828168e+00 5.253233e-01 9.113773e-01 > Atom coordinates: 7 H 3.551716e+00 -1.939269e+00 1.913681e-02 1.879487e+00 -1.026217e+00 1.012677e-02 < Transition Rate: 0.400000 > Transition Rate: 0.800000 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6_pm3_vdw_MC.in > temp.dat command: diff c2h6_pm3_vdw_MC.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > ------------------------------------------- ---- Test of PM3/PDDG/HF/FREQUENCIES --- ------------------------------------------- >>> C2H6 H2O cluster <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.387976e+00 -3.776906e+01 < Energy of MO: 1 occ -1.280239e+00 -3.483735e+01 < Energy of MO: 2 occ -8.856034e-01 -2.409869e+01 < Energy of MO: 3 occ -6.514673e-01 -1.772747e+01 < Energy of MO: 4 occ -5.941222e-01 -1.616702e+01 < Energy of MO: 5 occ -5.725736e-01 -1.558065e+01 < Energy of MO: 6 occ -5.321928e-01 -1.448182e+01 < Energy of MO: 7 occ -5.153275e-01 -1.402289e+01 < Energy of MO: 8 occ -4.584308e-01 -1.247464e+01 < Energy of MO: 9 occ -4.506845e-01 -1.226385e+01 < Energy of MO: 10 occ -4.503307e-01 -1.225422e+01 < Energy of MO: 11 unocc 1.195125e-01 3.252126e+00 < Energy of MO: 12 unocc 1.293829e-01 3.520717e+00 < Energy of MO: 13 unocc 1.483866e-01 4.037838e+00 < Energy of MO: 14 unocc 1.487107e-01 4.046657e+00 < Energy of MO: 15 unocc 1.642826e-01 4.470393e+00 < Energy of MO: 16 unocc 1.683903e-01 4.582169e+00 < Energy of MO: 17 unocc 1.782135e-01 4.849474e+00 < Energy of MO: 18 unocc 1.787551e-01 4.864212e+00 < Energy of MO: 19 unocc 2.109656e-01 5.740713e+00 > Energy of MO: 0 occ -1.366364e+00 -3.718096e+01 > Energy of MO: 1 occ -1.232490e+00 -3.353803e+01 > Energy of MO: 2 occ -8.411719e-01 -2.288964e+01 > Energy of MO: 3 occ -6.391946e-01 -1.739351e+01 > Energy of MO: 4 occ -5.811980e-01 -1.581533e+01 > Energy of MO: 5 occ -5.374621e-01 -1.462520e+01 > Energy of MO: 6 occ -5.036724e-01 -1.370573e+01 > Energy of MO: 7 occ -4.884068e-01 -1.329033e+01 > Energy of MO: 8 occ -4.487036e-01 -1.220994e+01 > Energy of MO: 9 occ -4.418660e-01 -1.202388e+01 > Energy of MO: 10 occ -3.838255e-01 -1.044451e+01 > Energy of MO: 11 unocc -1.988919e-02 -5.412168e-01 > Energy of MO: 12 unocc 1.039254e-01 2.827978e+00 > Energy of MO: 13 unocc 1.382199e-01 3.761185e+00 > Energy of MO: 14 unocc 1.510559e-01 4.110472e+00 > Energy of MO: 15 unocc 1.710911e-01 4.655664e+00 > Energy of MO: 16 unocc 1.810410e-01 4.926417e+00 > Energy of MO: 17 unocc 2.032561e-01 5.530924e+00 > Energy of MO: 18 unocc 2.169483e-01 5.903512e+00 > Energy of MO: 19 unocc 2.231945e-01 6.073480e+00 < Electronic energy(SCF): -2.435583e+01 -6.627613e+02 > Electronic energy(SCF): -2.408484e+01 -6.553872e+02 < Total Dipole moment(SCF): -1.551839e+00 6.425579e+00 1.187710e+01 1.359271e+01 -3.944383e+00 1.633220e+01 3.018859e+01 3.454924e+01 > Total Dipole moment(SCF): 4.016180e-01 5.820644e+00 9.862043e+00 1.145867e+01 1.020811e+00 1.479460e+01 2.506682e+01 2.912504e+01 < Electronic Dipole moment(SCF): -1.584937e+00 7.634443e+00 1.418951e+01 1.619070e+01 -4.028509e+00 1.940482e+01 3.606614e+01 4.115267e+01 > Electronic Dipole moment(SCF): 3.685202e-01 7.029507e+00 1.217445e+01 1.406297e+01 9.366851e-01 1.786723e+01 3.094437e+01 3.574450e+01 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -2.682794e-01 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.595610e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 8.625424e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 9.532284e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 8.703561e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 9.303993e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 8.153211e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 9.296813e-02 < Mulliken charge(SCF): 0 8 O 6.000000e+00 -4.107243e-01 < Mulliken charge(SCF): 0 9 H 1.000000e+00 1.978409e-01 < Mulliken charge(SCF): 0 10 H 1.000000e+00 2.045709e-01 > Mulliken charge(SCF): 0 0 C 4.000000e+00 1.540276e-01 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -8.019932e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 9.444759e-03 > Mulliken charge(SCF): 0 3 H 1.000000e+00 7.437715e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 6.585540e-03 > Mulliken charge(SCF): 0 5 H 1.000000e+00 3.290122e-01 > Mulliken charge(SCF): 0 6 H 1.000000e+00 1.080182e-01 > Mulliken charge(SCF): 0 7 H 1.000000e+00 1.301919e-01 > Mulliken charge(SCF): 0 8 O 6.000000e+00 -4.196251e-01 > Mulliken charge(SCF): 0 9 H 1.000000e+00 1.994419e-01 > Mulliken charge(SCF): 0 10 H 1.000000e+00 2.105190e-01 < Normal mode(mw): 6 1.392988e-04 3.057254e+01 -2.412775e-03 4.261852e-03 1.756452e-02 -1.552464e-03 9.839801e-02 -3.352613e-02 -2.909604e-02 -1.069741e-02 -3.057340e-01 -9.351555e-04 -2.769330e-01 1.680221e-01 2.751867e-02 2.667716e-01 1.683412e-01 -1.392501e-02 -3.054853e-02 -5.165568e-02 -1.427572e-03 9.555752e-02 -4.622330e-02 1.446246e-02 3.322737e-02 6.303059e-02 -8.149190e-03 -1.787813e-01 5.604067e-02 6.536150e-02 6.122206e-01 -3.378790e-01 -1.579550e-02 -3.316304e-01 1.738954e-01 < Normal mode(mw): 7 6.195461e-04 1.359746e+02 1.443928e-01 2.478551e-01 4.615751e-01 1.465199e-01 -1.353116e-01 -2.418174e-01 1.300234e-01 1.073210e-01 2.058941e-01 -1.293865e-01 1.085482e-01 1.935575e-01 1.385363e-01 1.074785e-01 1.985104e-01 -2.963816e-02 -6.100272e-02 -1.167488e-01 1.626176e-01 -6.519420e-02 -1.057495e-01 -2.798014e-02 -6.629058e-02 -1.249205e-01 -2.015980e-01 -1.298583e-01 -2.308739e-01 -1.997106e-01 9.920196e-02 1.597184e-01 -2.455344e-01 -1.011679e-01 -2.490062e-01 < Normal mode(mw): 8 7.481575e-04 1.642016e+02 1.335590e-03 9.942234e-02 -5.397543e-02 -3.624217e-04 4.865266e-03 -5.819323e-03 1.806705e-02 3.540579e-02 -7.633749e-02 -9.852898e-06 -2.144675e-02 1.405046e-02 -1.443866e-02 8.506437e-02 9.390063e-03 2.008883e-02 -4.521253e-01 -2.670541e-01 -6.968266e-04 4.473177e-01 -2.479027e-01 -2.237181e-02 -1.506622e-02 5.233875e-01 -3.493249e-03 -1.617837e-01 8.809932e-02 -1.141955e-02 -9.093470e-02 5.838091e-02 2.134081e-02 2.964004e-01 -1.585271e-01 < Normal mode(mw): 9 1.328232e-03 2.915133e+02 1.120394e-02 -1.501200e-02 -2.622228e-02 1.094153e-02 -8.626915e-02 -3.803194e-02 1.794516e-02 1.019217e-03 -1.632171e-01 -7.737442e-03 -1.392539e-01 7.636851e-02 -3.697165e-03 1.403915e-01 7.111351e-02 1.098144e-02 1.444836e-01 9.499732e-02 5.335533e-03 -2.026981e-01 8.729289e-02 -9.658450e-03 -2.698031e-02 -2.158867e-01 -4.449551e-02 -1.347569e-01 1.801644e-01 2.138663e-02 2.281818e-01 -1.059391e-01 6.629135e-02 7.415201e-01 -3.408071e-01 < Normal mode(mw): 10 1.401436e-03 3.075797e+02 -9.641302e-02 1.174649e-01 2.437959e-01 -8.787766e-02 2.124617e-01 4.144790e-01 -6.010813e-02 2.103315e-02 6.559922e-02 3.837395e-02 6.441227e-02 2.070979e-02 -6.626937e-02 -4.129427e-02 9.916132e-03 -2.247167e-02 8.059799e-02 1.325753e-01 2.311888e-02 3.536651e-02 1.071528e-01 -2.152429e-02 6.306260e-02 1.047123e-01 1.203020e-01 -3.484825e-01 -5.875647e-01 1.062483e-01 -7.175358e-02 -2.784530e-01 1.595321e-01 9.811131e-02 -9.363169e-02 < Normal mode(mw): 11 1.676203e-03 3.678840e+02 1.635875e-02 -1.260958e-01 4.765274e-02 1.168883e-02 -2.744254e-02 -7.675002e-02 2.860665e-03 -3.505186e-02 4.447562e-01 -1.148987e-02 3.676237e-01 -2.148890e-01 2.528643e-02 -3.991870e-01 -1.831349e-01 -2.882589e-02 -6.541156e-02 -7.222609e-02 -4.654357e-03 7.093539e-02 -6.099356e-02 2.807820e-02 1.201793e-03 4.787380e-02 -4.827756e-02 -8.084869e-03 1.059218e-01 5.983944e-02 5.183057e-01 -2.851918e-01 2.444559e-02 1.039058e-01 2.187859e-03 < Normal mode(mw): 12 2.180751e-03 4.786194e+02 6.063312e-02 1.265460e-01 1.973134e-01 4.256163e-02 -1.256567e-01 -2.443463e-01 6.028597e-02 5.281836e-02 9.942109e-03 -9.387180e-02 3.003732e-02 1.112706e-01 6.668867e-02 2.838210e-02 7.387064e-02 -2.897464e-02 -6.525605e-02 -1.077069e-01 2.568002e-02 -3.179126e-02 -7.094346e-02 -3.403636e-02 -5.474923e-02 -9.690431e-02 -2.488673e-01 5.477187e-02 5.184933e-02 2.555339e-01 -3.294739e-01 -4.154787e-01 3.840946e-01 1.487065e-01 4.517256e-01 < Normal mode(mw): 13 3.761547e-03 8.255640e+02 1.569862e-05 -1.234939e-01 7.100348e-02 -1.689135e-04 -1.330135e-01 6.978954e-02 4.457749e-01 1.465254e-01 -1.008594e-01 -1.240877e-02 1.399434e-01 -7.586931e-02 -4.332906e-01 1.667501e-01 -6.750270e-02 -4.374051e-01 1.487236e-01 -7.998792e-02 -9.936380e-03 1.588840e-01 -8.508079e-02 4.466935e-01 1.488930e-01 -8.326474e-02 -1.254136e-04 -2.612618e-03 -5.911375e-05 4.229984e-04 -7.905592e-03 1.922643e-03 1.178260e-03 -5.787580e-03 4.776829e-03 < Normal mode(mw): 14 3.965336e-03 8.702906e+02 -5.710767e-02 -9.623305e-02 -1.730071e-01 -9.515585e-03 -2.373543e-02 -4.552202e-02 2.421368e-01 7.821424e-02 1.492508e-01 -5.671846e-01 7.790110e-02 1.521379e-01 2.603809e-01 8.270983e-02 1.425944e-01 2.811715e-01 1.208929e-01 2.008243e-01 -3.831027e-01 6.560176e-02 1.154555e-01 2.616281e-01 9.933945e-02 2.014168e-01 2.787699e-02 -2.762137e-02 -5.041995e-02 6.598010e-03 -8.657927e-03 -7.186083e-03 1.731019e-02 8.266971e-03 9.124389e-04 < Normal mode(mw): 15 4.945617e-03 1.085437e+03 4.184922e-01 -7.895643e-02 -1.381207e-01 -4.465508e-01 7.390074e-02 1.328399e-01 3.837299e-01 7.352907e-02 3.687278e-02 9.062601e-02 -1.549848e-02 -2.183797e-02 3.852816e-01 -3.676793e-05 8.359300e-02 -3.463353e-01 2.746877e-02 -5.204974e-02 -9.270068e-02 1.156364e-02 2.100309e-02 -3.496523e-01 -5.922056e-02 -1.113854e-02 5.846241e-03 -5.693840e-03 -1.036848e-02 -4.805322e-04 -5.762862e-05 1.852545e-03 3.110169e-03 2.396079e-03 1.253468e-03 < Normal mode(mw): 16 5.022861e-03 1.102390e+03 -7.713088e-04 3.248627e-01 -1.875741e-01 2.528061e-04 -3.313865e-01 1.874060e-01 -4.170055e-01 -6.775789e-02 4.265411e-02 9.366652e-04 -5.178697e-02 3.091421e-02 4.166174e-01 -6.794952e-02 3.968568e-02 -4.088095e-01 6.730960e-02 -3.685456e-02 3.257352e-03 6.847591e-02 -3.735743e-02 4.070680e-01 6.706845e-02 -3.577617e-02 -3.529330e-04 -2.939476e-04 4.026484e-04 5.179981e-04 4.160579e-03 -2.429848e-03 6.140996e-04 4.174905e-03 -1.860216e-03 < Normal mode(mw): 17 5.149816e-03 1.130254e+03 1.602248e-01 1.570102e-01 2.706571e-01 -2.514502e-01 -1.773821e-01 -3.073692e-01 -5.032123e-02 4.669895e-03 -3.765676e-02 5.102825e-01 -4.783049e-02 -7.500439e-02 -4.976045e-02 -3.776614e-02 -1.366383e-02 1.814049e-01 1.254438e-01 1.398536e-01 -5.226897e-01 3.362542e-02 5.136461e-02 1.790376e-01 4.765382e-02 1.705041e-01 2.191041e-02 -1.579750e-02 -2.780103e-02 -1.047171e-02 1.017559e-02 1.680350e-02 -9.826787e-03 -2.686032e-03 -1.466708e-02 < Normal mode(mw): 18 5.893518e-03 1.293477e+03 -2.096104e-01 -1.599298e-02 -1.217633e-02 -1.516340e-01 1.982972e-01 1.213548e-02 2.079400e-01 9.282466e-02 3.083343e-02 2.196743e-01 -3.633575e-02 -1.024280e-01 2.091695e-01 1.003083e-03 1.099360e-01 1.135719e-01 -4.563223e-01 -2.356820e-01 1.140875e-01 -4.416685e-01 2.110248e-01 3.912620e-01 2.031603e-01 -2.425252e-02 -5.055196e-03 2.160340e-03 2.131050e-03 3.552245e-03 -6.459115e-03 -3.985862e-03 8.116593e-03 5.766845e-03 6.203277e-03 < Normal mode(mw): 19 5.897346e-03 1.294318e+03 -1.766755e-01 -3.520680e-03 -1.416129e-02 -1.207894e-01 -1.125690e-01 1.859327e-01 1.668209e-01 7.665848e-02 3.884694e-02 1.831061e-01 -5.345013e-02 -7.198248e-02 1.760422e-01 -1.526085e-02 8.186278e-02 3.738277e-01 -1.008668e-01 1.703810e-01 7.845183e-02 4.768561e-01 -2.797314e-01 5.657470e-02 1.459554e-02 -5.456090e-01 -4.422556e-03 1.205687e-03 3.001952e-03 3.937106e-03 -1.540972e-03 -6.448076e-03 5.887558e-03 -9.854232e-04 7.661288e-03 < Normal mode(mw): 20 5.963321e-03 1.308797e+03 -8.265017e-03 -2.190427e-01 1.362327e-01 9.415789e-04 -3.949331e-03 -9.131173e-03 -1.952970e-01 -1.172102e-01 -4.021612e-01 -4.419782e-03 6.235263e-01 -3.626229e-01 2.169857e-01 2.545986e-01 2.901533e-01 1.935384e-02 2.343273e-02 2.176997e-02 1.300987e-02 9.551901e-03 -1.197152e-02 -2.201911e-02 -9.694515e-03 1.436643e-02 -1.590644e-04 1.370825e-03 3.647426e-04 -2.285644e-03 -2.321617e-02 1.183283e-02 5.907960e-04 3.449781e-03 -1.650327e-03 < Normal mode(mw): 21 6.053097e-03 1.328501e+03 -3.341963e-01 -9.826787e-03 -3.411469e-02 3.048798e-02 -9.483611e-02 -1.506814e-01 2.364105e-01 1.157617e-01 4.408639e-02 2.288068e-01 -8.831024e-02 -9.914850e-02 2.171758e-01 -3.681030e-02 9.927193e-02 -3.194091e-03 4.134979e-01 2.247707e-01 4.497223e-01 -5.723927e-02 -1.724067e-01 -1.807588e-02 -3.759787e-02 4.396704e-01 -2.263471e-02 1.656530e-02 2.908863e-02 1.617069e-02 -1.431802e-02 -2.552895e-02 1.176014e-02 3.647435e-04 1.139769e-02 < Normal mode(mw): 22 6.090611e-03 1.336734e+03 1.162106e-02 -1.248983e-01 -1.986875e-01 4.808489e-02 -3.030452e-04 -1.371120e-03 -1.581104e-01 -8.015031e-02 6.233059e-01 2.029617e-01 -4.410479e-02 -1.165563e-01 -1.445491e-01 6.026850e-01 2.564426e-01 -3.802987e-02 8.809874e-03 -1.748520e-02 -4.069325e-02 9.565541e-03 1.502651e-02 -4.365101e-02 -2.168017e-02 -3.210737e-03 -1.356792e-02 -1.433299e-02 -3.071546e-02 7.044598e-03 -1.131077e-02 -4.371003e-03 6.295261e-02 2.556906e-02 5.996439e-02 < Normal mode(mw): 23 6.444619e-03 1.414430e+03 4.208526e-01 -1.333610e-02 -2.297826e-02 -5.177442e-01 -1.995257e-02 -3.031609e-02 -1.804894e-01 -1.119516e-01 3.105146e-02 -1.766946e-01 5.207982e-02 8.864473e-02 -1.828256e-01 8.064695e-02 -8.398978e-02 2.444750e-01 4.263803e-03 1.675061e-01 4.508759e-01 -8.757001e-02 -1.842061e-01 2.402910e-01 1.369201e-01 8.514155e-02 -1.826129e-02 1.331776e-02 2.347183e-02 9.161453e-03 -8.808588e-03 -1.537948e-02 2.501164e-03 -3.717134e-03 1.704400e-03 < Normal mode(mw): 24 8.347793e-03 1.832128e+03 -1.361112e-03 4.905869e-04 -3.865114e-04 -5.698388e-03 -6.764454e-03 -1.199739e-02 5.561020e-03 -1.206351e-04 -4.231332e-02 -9.373877e-03 -1.016552e-03 6.005833e-05 4.567297e-03 -3.984101e-02 -2.332052e-02 3.782029e-03 4.055630e-03 1.538046e-03 3.312571e-02 -1.584273e-03 -7.057418e-03 3.508417e-03 -8.580372e-04 3.697115e-03 -3.427124e-02 -1.104676e-01 -2.227443e-01 -3.230490e-01 3.036308e-01 5.311363e-01 4.428165e-01 1.975878e-01 4.666109e-01 < Normal mode(mw): 25 1.359612e-02 2.984003e+03 2.605745e-04 5.741275e-03 1.711553e-02 -9.220358e-02 -1.194518e-01 -2.130293e-01 3.152302e-03 -1.429273e-02 3.688935e-04 -9.120842e-03 -1.796224e-02 -3.015213e-02 8.085055e-03 1.425901e-02 -2.540980e-02 -6.610350e-04 -3.291134e-03 -2.833261e-02 3.068862e-01 4.411750e-01 7.991995e-01 -3.294110e-03 -1.611022e-02 -1.774007e-02 4.717173e-03 -2.015254e-03 -3.302981e-03 1.209873e-03 -1.210120e-03 -2.140478e-03 -7.612751e-03 -1.940866e-03 -6.221236e-03 < Normal mode(mw): 26 1.374182e-02 3.015981e+03 -1.697236e-02 -2.506131e-01 1.649594e-01 3.528007e-03 4.171457e-02 -2.244999e-02 -2.108225e-01 5.430132e-01 1.141515e-02 5.588137e-03 -1.052742e-02 2.696096e-02 2.635573e-01 3.315467e-01 -6.062441e-01 -3.565365e-02 -5.291660e-02 8.928952e-02 -5.017831e-03 -4.618901e-03 -1.177852e-02 2.928505e-02 -8.437410e-02 -2.110862e-03 -7.557114e-05 -2.056569e-04 7.146107e-05 7.392893e-05 2.167464e-04 8.319135e-05 -2.913881e-04 -2.783894e-04 7.304625e-05 < Normal mode(mw): 27 1.377972e-02 3.024299e+03 1.302287e-01 -1.219049e-01 -1.433216e-01 -2.018763e-02 1.964146e-02 4.033050e-03 -2.589163e-01 7.046846e-01 -1.460250e-02 1.973380e-02 7.351115e-03 1.793899e-02 -2.061033e-01 -2.938241e-01 4.877524e-01 1.409202e-02 2.305084e-02 -3.653513e-02 1.301860e-02 1.564117e-02 2.631365e-02 3.692525e-02 -1.047366e-01 -1.576982e-03 9.351458e-04 1.065807e-04 3.303278e-04 -3.125620e-03 2.836518e-05 -2.995506e-04 7.220713e-04 4.538392e-04 5.995465e-04 < Normal mode(mw): 28 1.383054e-02 3.035453e+03 8.616236e-03 -3.745580e-02 2.483216e-02 4.278689e-03 -2.657031e-01 1.432363e-01 -5.053107e-02 1.195094e-01 2.181159e-03 -1.173084e-02 -2.064008e-02 -2.617394e-02 3.272087e-02 3.284158e-02 -6.264716e-02 2.386192e-01 3.013009e-01 -5.172383e-01 -1.991663e-03 -2.105083e-02 4.211800e-03 -2.515210e-01 6.350280e-01 1.909856e-02 2.542111e-05 -1.923717e-05 3.765085e-05 -1.363043e-04 -3.731534e-05 -2.100769e-05 -5.141874e-05 -1.909075e-04 1.667824e-04 < Normal mode(mw): 29 1.385130e-02 3.040009e+03 -5.504620e-02 -4.033856e-02 -6.946694e-02 -1.269857e-01 6.448941e-02 1.449224e-01 2.810958e-02 -8.293593e-02 -4.189306e-03 1.367339e-01 1.845959e-01 3.151639e-01 2.843551e-02 3.650718e-02 -7.342124e-02 2.300601e-01 3.274077e-01 -5.181708e-01 -2.566529e-03 8.547129e-03 1.728740e-02 2.070197e-01 -5.568046e-01 4.159142e-03 5.803448e-04 -2.768289e-04 -4.450937e-04 4.968348e-06 1.174263e-04 1.514532e-04 -1.627673e-03 2.853045e-04 2.760124e-04 < Normal mode(mw): 30 1.385752e-02 3.041373e+03 -9.010251e-02 -1.111646e-01 -2.001168e-01 5.433924e-02 -4.484056e-02 -6.589734e-02 -2.238450e-03 -1.730291e-02 -1.532715e-02 3.170216e-01 4.141798e-01 7.067487e-01 -1.039874e-02 -1.502486e-02 -3.551299e-03 -9.384287e-02 -1.333026e-01 2.065730e-01 1.867025e-02 1.281077e-02 2.422522e-02 -1.059385e-01 2.759739e-01 -2.528388e-03 -1.542325e-04 1.318682e-04 2.057911e-04 -8.161382e-04 6.890775e-04 1.108552e-03 1.633480e-03 7.354003e-05 3.697002e-04 < Normal mode(mw): 31 1.704227e-02 3.740345e+03 6.801940e-04 4.643486e-05 2.824066e-04 4.881612e-04 1.645295e-03 3.026499e-03 -7.295095e-04 1.151830e-03 -2.854393e-03 -2.657931e-04 7.127136e-06 -1.057020e-06 -6.569627e-04 -2.747250e-03 -6.363625e-04 -2.603829e-04 -1.677133e-04 -1.108307e-03 -1.033661e-02 3.035135e-03 6.321839e-03 -2.821489e-04 -7.487443e-04 -6.361843e-04 -2.611898e-01 3.975878e-02 3.283177e-02 5.136510e-01 1.094139e-01 3.029947e-01 5.356392e-01 -2.742165e-01 -4.463331e-01 < Normal mode(mw): 32 1.779541e-02 3.905640e+03 -2.382894e-05 -5.188009e-04 -8.904419e-04 -3.161561e-04 -1.207258e-03 -2.243567e-03 -6.081425e-04 1.596856e-03 -2.178596e-03 4.298628e-05 1.126972e-04 1.367546e-04 -4.736184e-04 -2.387939e-03 4.851179e-04 1.261729e-04 1.484707e-04 6.563578e-04 7.623905e-03 -2.203050e-03 -4.561347e-03 1.165371e-04 4.138042e-04 4.133789e-04 -5.039536e-02 -7.566914e-02 -1.570976e-01 6.842033e-01 1.017954e-01 3.176352e-01 -4.890412e-01 2.080106e-01 3.242384e-01 > Normal mode(mw): 6 4.432137e-05 9.727415e+00 1.883933e-02 -1.102815e-02 4.984825e-01 1.843687e-02 -9.929784e-03 4.987254e-01 7.195491e-03 -2.310268e-03 1.328857e-01 4.206890e-03 -1.402907e-02 1.516696e-01 4.477870e-03 1.123391e-02 1.522450e-01 4.528222e-03 -3.113131e-03 1.440498e-01 5.070248e-03 -2.768874e-03 1.444969e-01 5.689992e-03 -2.731909e-03 1.443151e-01 -2.537245e-03 -3.242077e-02 5.769831e-01 1.458061e-03 2.829016e-02 1.281539e-01 -3.555100e-03 -2.595611e-02 1.522341e-01 > Normal mode(mw): 7 8.188379e-05 1.797141e+01 -3.186776e-01 4.597608e-01 -3.005526e-02 -3.182968e-01 4.641523e-01 -3.403686e-02 -9.277767e-02 1.331914e-01 -1.979058e-02 -8.874855e-02 1.285992e-01 -7.604673e-03 -9.351438e-02 1.403531e-01 -5.273787e-03 -9.002203e-02 1.309536e-01 -1.120493e-02 -9.150549e-02 1.343306e-01 -1.022660e-02 -9.359838e-02 1.338000e-01 -8.986206e-03 -3.076426e-01 2.573544e-01 1.185077e-01 -6.626029e-02 1.414727e-01 -1.673934e-02 -7.310019e-02 5.962124e-02 3.770926e-02 > Normal mode(mw): 8 1.257581e-04 2.760072e+01 2.244827e-01 2.810898e-01 -1.628568e-01 2.239913e-01 2.844387e-01 -1.639359e-01 6.165318e-02 8.001397e-02 -4.326253e-02 6.315537e-02 8.128622e-02 -4.613074e-02 7.249212e-02 8.019440e-02 -4.434842e-02 6.322444e-02 8.096691e-02 -4.868667e-02 6.074878e-02 8.082177e-02 -4.490976e-02 6.498012e-02 8.232128e-02 -4.713022e-02 3.676801e-02 -7.012158e-01 2.863261e-01 1.462031e-02 3.760804e-02 -1.360656e-02 -6.362908e-03 -1.726466e-01 5.086366e-02 > Normal mode(mw): 9 2.923743e-04 6.416874e+01 3.798258e-01 5.196576e-02 1.224967e-01 3.796672e-01 5.673312e-02 1.071885e-01 1.143891e-01 1.775443e-02 2.103112e-02 1.192114e-01 1.558921e-02 3.114255e-02 1.038676e-01 2.723452e-02 3.999940e-02 1.212821e-01 2.442472e-02 3.920321e-02 9.229022e-02 1.625575e-02 3.981559e-02 1.057400e-01 1.541346e-02 2.933425e-02 -6.456569e-01 1.566428e-01 -2.490378e-01 -1.926449e-01 8.242023e-02 -2.210429e-02 -2.049518e-01 -7.843733e-03 -8.599765e-02 > Normal mode(mw): 10 1.070760e-03 2.350045e+02 1.735996e-02 3.188219e-02 -1.068126e-01 4.270151e-02 1.748876e-03 -7.650360e-03 3.652528e-02 2.325017e-02 -2.044432e-01 6.707406e-02 -1.378474e-01 3.220486e-02 -1.368408e-01 1.678240e-01 3.563452e-03 7.315485e-02 3.374750e-02 3.410206e-02 -1.538148e-02 -1.615492e-02 2.114699e-02 1.910000e-02 3.918202e-03 -2.496808e-02 -1.381017e-01 -6.107492e-02 1.776321e-01 -1.977208e-02 -5.649602e-01 2.137949e-01 9.605271e-02 6.271108e-01 -1.963290e-01 > Normal mode(mw): 11 1.359892e-03 2.984618e+02 -1.019398e-01 1.855679e-01 3.366496e-01 -9.790622e-02 1.829623e-01 3.066332e-01 -1.902377e-02 5.799670e-02 4.850098e-02 -5.810251e-02 6.697890e-03 1.391513e-01 2.654885e-03 8.699305e-02 1.295517e-01 -6.732849e-02 4.611688e-03 4.923846e-02 5.982826e-02 6.400110e-02 3.848757e-02 -2.391770e-02 5.304509e-02 1.102368e-01 1.873868e-01 -3.489832e-01 -6.147089e-01 7.305229e-03 -1.806491e-01 -4.459959e-02 3.808218e-02 2.339727e-02 -2.200381e-01 > Normal mode(mw): 12 1.551595e-03 3.405356e+02 -4.382136e-02 -1.904724e-02 2.907126e-02 4.123062e-02 -5.505953e-02 9.609708e-02 -4.046542e-02 -1.541816e-02 9.024482e-02 5.334757e-02 1.320425e-01 -1.062092e-01 -8.435924e-02 -1.554804e-01 -1.087561e-01 9.679706e-02 -1.051413e-02 5.674165e-02 -5.438679e-03 -4.451272e-02 5.165543e-02 -1.612340e-02 -2.722603e-02 2.312321e-02 -5.314750e-02 -1.792496e-01 3.005050e-02 1.420548e-01 4.910841e-01 -4.556193e-01 1.769420e-01 5.684452e-01 -1.416426e-01 > Normal mode(mw): 13 1.573856e-03 3.454215e+02 -8.188515e-02 8.133212e-02 -4.863108e-02 9.869334e-02 2.758836e-02 1.794195e-01 -6.751661e-02 7.368787e-03 -4.599195e-02 1.780614e-01 9.775709e-02 -1.504290e-01 -3.010288e-01 -1.005503e-01 -1.952720e-01 2.452830e-01 4.485528e-02 1.354358e-01 -6.397323e-02 -6.130797e-02 1.311707e-01 3.796743e-02 1.000431e-02 1.419550e-02 -1.327324e-01 3.951249e-02 -1.232174e-01 1.918872e-01 -3.643154e-01 -2.908861e-01 2.710960e-01 -2.085982e-01 4.682896e-01 > Normal mode(mw): 14 2.124279e-03 4.662253e+02 2.168728e-01 -1.047712e-02 1.449482e-01 -1.450018e-01 1.771898e-02 -2.021167e-01 1.429545e-02 -2.723504e-02 4.848325e-02 -1.319361e-01 -1.015584e-01 1.853177e-01 4.664646e-01 -3.964278e-02 1.813326e-01 -3.139033e-01 2.844192e-02 -1.225823e-01 -1.440098e-02 8.904004e-02 -1.094354e-01 -3.022393e-02 1.382298e-02 -3.279450e-02 -1.775720e-01 1.476527e-02 1.319789e-02 1.913267e-01 -2.020960e-01 -3.319499e-01 2.850147e-01 1.327694e-01 3.117146e-01 > Normal mode(mw): 15 2.946543e-03 6.466913e+02 1.172711e-01 -1.136315e-01 5.250886e-02 -1.144673e-01 -4.552698e-02 3.918274e-03 7.065458e-01 2.215424e-01 8.386856e-02 -2.476890e-01 2.108101e-01 -8.719200e-03 -3.579425e-01 8.777031e-02 -7.813102e-02 -2.720338e-01 7.116104e-02 -1.596881e-02 -2.270542e-02 -7.528966e-02 2.904875e-02 1.750671e-01 6.664882e-02 -1.639712e-01 -1.209734e-02 -6.915829e-03 -9.686178e-03 1.964032e-02 -4.697202e-03 -3.895634e-02 2.570115e-02 -2.086457e-03 3.260616e-02 > Normal mode(mw): 16 3.625047e-03 7.956057e+02 -3.736292e-01 4.893399e-02 -8.418647e-02 3.962172e-01 -7.356236e-02 -2.551140e-02 3.855798e-02 8.158774e-02 7.720692e-02 -6.108742e-01 1.275542e-01 1.239618e-01 9.398437e-02 1.405708e-01 1.324281e-01 2.790803e-01 -1.685939e-01 -4.649147e-02 2.801517e-01 -5.382945e-02 -5.337974e-02 -5.709335e-02 -9.431793e-02 4.292690e-03 -5.146665e-02 2.199902e-02 2.834837e-02 3.426307e-02 -5.074751e-02 -5.146311e-02 5.146495e-02 1.375671e-02 6.914789e-02 > Normal mode(mw): 17 3.982032e-03 8.739549e+02 -1.983694e-01 -4.063464e-02 -4.327293e-02 5.287764e-02 -1.386349e-01 -6.132240e-02 -1.169888e-01 -3.647323e-02 5.065073e-02 -1.253565e-01 -8.333394e-02 6.082500e-02 7.516153e-02 -5.500847e-02 2.222099e-02 2.004433e-02 3.502163e-01 2.261540e-01 -1.408351e-01 2.099098e-01 -6.091290e-02 7.471581e-01 2.488631e-01 1.223178e-01 5.242015e-03 -1.170136e-02 -1.060852e-02 -2.966204e-03 2.030774e-02 -3.044180e-04 -8.027026e-03 1.119012e-02 -2.016380e-02 > Normal mode(mw): 18 4.317501e-03 9.475817e+02 8.607635e-02 1.877360e-03 2.973026e-02 1.811359e-02 -2.278608e-01 -1.445896e-01 1.211378e-01 5.156256e-02 -2.895582e-02 -1.159398e-02 1.514722e-01 -6.571067e-02 -1.284917e-01 1.055588e-01 1.786449e-04 4.172877e-02 2.042669e-01 1.301306e-01 -7.195297e-02 4.476768e-01 -2.658103e-01 -3.105472e-01 -1.610433e-01 6.209638e-01 1.017274e-03 2.763758e-04 -1.536259e-03 4.256711e-03 -1.127847e-02 -4.991889e-03 1.100719e-02 -9.209272e-03 1.818774e-02 > Normal mode(mw): 19 5.162602e-03 1.133060e+03 -1.575439e-01 2.702651e-02 1.155007e-01 -1.043284e-01 -6.111897e-02 1.175168e-03 2.290307e-02 2.868680e-02 -8.717537e-02 2.980134e-01 -2.068514e-02 -9.626232e-02 -9.229420e-02 -6.328002e-02 -3.989252e-02 -1.321316e-01 -8.410456e-02 -5.517140e-02 7.870790e-01 9.154450e-02 -3.576784e-01 1.747686e-01 4.962840e-02 -2.638977e-03 -4.006154e-02 3.422138e-02 6.101737e-02 1.555944e-02 -1.538420e-02 -2.812493e-02 1.242053e-02 -5.375762e-03 2.388787e-02 > Normal mode(mw): 20 5.602849e-03 1.229683e+03 -8.936219e-02 -1.896928e-01 1.716972e-01 1.060669e-02 -1.158076e-02 4.156113e-02 -2.700828e-02 -1.971843e-02 -5.294561e-01 4.702455e-02 5.710070e-01 -3.755351e-01 2.748292e-01 1.403579e-01 2.215714e-01 -2.459330e-02 -1.475917e-02 2.390653e-04 -9.478401e-02 7.155841e-03 3.958535e-02 8.270544e-02 2.870185e-02 -9.704831e-02 1.631962e-02 -8.036367e-04 -1.085874e-03 -7.873276e-03 -1.913053e-02 1.665086e-02 6.354090e-05 4.637536e-03 -4.552735e-03 > Normal mode(mw): 21 5.823027e-03 1.278006e+03 1.515475e-01 -1.674103e-01 -1.209691e-01 -1.021738e-01 -1.677664e-02 9.519469e-03 -2.540087e-01 -1.478751e-01 5.330595e-01 9.825804e-02 1.751154e-01 -1.615831e-01 -1.563585e-01 5.933833e-01 2.631592e-01 2.656915e-02 -3.212196e-02 -8.255310e-03 4.905461e-02 5.198751e-02 -6.061372e-02 6.578683e-02 3.097130e-02 -1.292485e-01 -1.849384e-02 -1.126135e-02 -2.391708e-02 1.167719e-02 -1.500366e-02 -1.363001e-02 5.663906e-02 2.415693e-02 5.317537e-02 > Normal mode(mw): 22 5.875952e-03 1.289622e+03 -1.315208e-02 -9.694142e-03 -4.018470e-02 -3.648958e-02 1.164023e-01 -2.179455e-01 -6.380838e-03 -1.136490e-03 3.728655e-02 4.413659e-02 5.073314e-02 -5.831163e-02 3.230811e-02 9.639014e-02 5.730735e-02 -1.380152e-01 2.196649e-02 -6.469003e-02 1.354249e-01 -6.166976e-01 2.559597e-01 1.239421e-01 6.496252e-02 6.362223e-01 -1.036211e-02 5.783905e-03 7.098558e-03 6.369645e-03 -1.166642e-02 -6.923002e-03 7.157750e-03 3.882369e-03 5.845557e-03 > Normal mode(mw): 23 6.240372e-03 1.369603e+03 -4.648726e-01 2.115075e-02 -1.194347e-01 1.954974e-01 -4.238583e-02 3.479586e-02 4.026359e-01 2.018538e-01 2.586999e-01 4.669866e-01 -1.759626e-01 -1.531674e-01 3.200683e-01 7.959009e-02 1.818912e-01 -5.670654e-02 1.184217e-02 1.015393e-02 -1.562791e-01 4.063037e-02 5.826495e-02 -7.357377e-02 -5.947645e-02 -1.619905e-02 -3.553600e-05 -8.404484e-03 -1.802544e-02 2.805702e-03 -8.349876e-04 -1.015005e-03 2.466450e-02 9.125858e-03 2.385166e-02 > Normal mode(mw): 24 8.323152e-03 1.826720e+03 1.193759e-03 1.191448e-03 5.378973e-04 -2.557465e-03 -2.227902e-03 -1.483256e-02 2.619909e-03 -6.036311e-04 -3.819525e-02 -1.065158e-02 -1.309309e-02 7.337479e-03 -5.116152e-03 -2.944925e-02 -2.127891e-02 1.891815e-03 -3.535817e-03 -2.566087e-03 2.604501e-02 -4.644181e-03 -2.298629e-03 4.801302e-03 1.379968e-03 3.742734e-03 -3.371678e-02 -1.117167e-01 -2.249771e-01 -3.222989e-01 3.028420e-01 5.313515e-01 4.426584e-01 1.983336e-01 4.673418e-01 > Normal mode(mw): 25 1.321500e-02 2.900357e+03 -1.789734e-03 -9.343341e-03 -1.436787e-02 -6.853493e-02 -1.326089e-01 2.162001e-01 6.288319e-03 3.759420e-02 -6.691312e-04 1.768417e-02 6.149546e-03 9.409007e-03 -2.150669e-02 -5.252282e-02 8.940800e-02 2.498273e-01 4.780878e-01 -7.874753e-01 1.429417e-04 -3.920477e-02 -3.046023e-02 -9.384825e-03 5.877697e-02 2.128809e-02 5.065903e-04 -2.014687e-04 2.256982e-04 -2.242665e-03 7.080792e-04 -5.605682e-04 1.284661e-03 1.323912e-03 1.248672e-03 > Normal mode(mw): 26 1.348488e-02 2.959589e+03 -1.165321e-02 -2.487156e-01 1.488729e-01 -1.252851e-02 -1.123387e-02 1.552271e-02 -2.039352e-01 5.357152e-01 3.048354e-02 2.237625e-02 3.938068e-03 8.088430e-02 2.419409e-01 3.407885e-01 -6.330903e-01 1.850817e-02 2.336394e-02 -4.818160e-02 -7.721307e-04 -4.281238e-03 2.171799e-03 5.810366e-03 -1.251715e-05 1.248601e-04 -5.498495e-04 -5.390892e-05 -3.546165e-04 1.386941e-03 -6.030129e-04 1.435745e-03 -5.398151e-04 -1.198515e-03 1.368053e-04 > Normal mode(mw): 27 1.354196e-02 2.972116e+03 6.918230e-02 -1.474635e-01 -2.036366e-01 2.190169e-02 6.137085e-02 4.550536e-02 -2.084619e-01 5.706549e-01 -1.562250e-02 1.510060e-01 2.084779e-01 3.390781e-01 -1.571764e-01 -2.520283e-01 4.032911e-01 -1.661550e-02 -4.702635e-02 8.856996e-02 -1.029418e-01 -1.508942e-01 -2.802118e-01 2.311152e-02 -3.771976e-02 2.920201e-04 -4.529713e-04 9.295929e-04 1.683673e-03 -4.696622e-03 5.966927e-04 7.370336e-05 3.742358e-03 1.491268e-03 3.680091e-03 > Normal mode(mw): 28 1.359755e-02 2.984316e+03 5.283066e-02 -5.247433e-02 -5.444816e-02 -7.529763e-02 -1.098252e-01 -1.890764e-01 -1.049813e-01 2.846197e-01 -1.811872e-03 -1.811809e-03 -7.537936e-03 -1.283586e-02 -7.512194e-02 -1.144032e-01 1.897870e-01 -8.958100e-03 -9.977219e-03 -3.844657e-02 2.741880e-01 4.024583e-01 7.423934e-01 -1.798028e-02 1.490896e-02 -1.920223e-02 5.373478e-03 -1.967760e-03 -3.095807e-03 -1.213470e-03 -1.180487e-03 -2.584547e-03 -7.723420e-03 -6.893174e-04 -4.191859e-03 > Normal mode(mw): 29 1.363476e-02 2.992483e+03 -1.382294e-01 -4.376171e-02 -1.424690e-01 -1.648511e-02 -2.329571e-02 -3.466618e-02 1.212463e-01 -3.499650e-01 -2.101613e-02 2.830945e-01 4.289606e-01 6.918502e-01 6.229343e-02 8.760451e-02 -1.752620e-01 7.286813e-03 1.146496e-02 -2.868527e-02 5.207336e-02 8.136417e-02 1.512217e-01 6.106661e-03 -2.639288e-02 -3.561709e-03 -5.977095e-05 -5.710518e-04 -1.152943e-03 1.963660e-03 1.021525e-03 2.440178e-03 -9.678002e-04 -2.659576e-04 -8.469308e-04 > Normal mode(mw): 30 1.384984e-02 3.039687e+03 -3.139955e-03 -1.389972e-02 -1.260292e-02 9.532192e-02 -2.240703e-01 -8.134835e-03 1.988356e-03 9.796944e-03 8.442513e-04 1.392654e-02 1.751204e-02 3.322743e-02 1.608913e-03 -5.647883e-03 4.310806e-03 -1.127261e-03 -6.878692e-02 6.233748e-02 -2.552838e-03 -3.646354e-02 -3.480737e-02 -3.310809e-01 9.042801e-01 3.455280e-03 -1.273676e-04 4.512253e-04 7.898727e-04 -7.614023e-04 -5.263110e-04 -1.025554e-03 1.171713e-03 -3.468038e-04 1.050312e-04 > Normal mode(mw): 31 1.703881e-02 3.739586e+03 1.479994e-03 1.039763e-04 -5.609230e-04 3.510598e-04 7.638882e-05 3.924829e-03 -2.028964e-03 2.497063e-03 -4.593201e-03 -1.734852e-04 1.785950e-03 -1.942669e-03 -1.378851e-03 -3.941773e-03 1.458968e-03 -1.661053e-03 1.025959e-03 -7.962547e-04 -9.516585e-03 3.857159e-03 6.860997e-03 -1.526211e-03 -2.374781e-05 -4.653484e-04 -2.611534e-01 3.979903e-02 3.320771e-02 5.127325e-01 1.088055e-01 3.016697e-01 5.377098e-01 -2.741514e-01 -4.459235e-01 > Normal mode(mw): 32 1.780175e-02 3.907032e+03 5.931391e-04 -1.942219e-05 -1.309403e-03 -8.680210e-04 -2.315009e-03 1.776474e-04 -1.008501e-03 2.073723e-03 -4.262757e-03 5.261113e-04 2.231518e-03 -2.722874e-03 3.846072e-04 -3.552723e-03 1.913068e-03 -6.055255e-04 7.344893e-04 -3.545029e-04 8.666237e-03 -2.154401e-03 -5.748765e-03 -1.167759e-03 7.104601e-04 1.679973e-04 -5.092618e-02 -7.575541e-02 -1.568488e-01 6.855371e-01 1.016762e-01 3.175947e-01 -4.886540e-01 2.070709e-01 3.225879e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6-h2o-cluster_pm3pddg_freq.in > temp.dat command: diff c2h6-h2o-cluster_pm3pddg_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > ------------------------------------------- ----- Test of PM3-D/HF/FREQUENCIES ---- ------------------------------------------- >>> C2H6 NH3 cluster <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6-nh3-cluster_pm3d_freq.in > temp.dat command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < Energy of MO: 0 occ -1.256835e+00 -3.420049e+01 < Energy of MO: 1 occ -1.082932e+00 -2.946832e+01 < Energy of MO: 2 occ -8.223838e-01 -2.237838e+01 < Energy of MO: 3 occ -5.704672e-01 -1.552333e+01 < Energy of MO: 4 occ -5.702899e-01 -1.551850e+01 < Energy of MO: 5 occ -5.432034e-01 -1.478143e+01 < Energy of MO: 6 occ -5.417638e-01 -1.474226e+01 < Energy of MO: 7 occ -4.895530e-01 -1.332152e+01 < Energy of MO: 8 occ -4.323065e-01 -1.176375e+01 < Energy of MO: 9 occ -4.225048e-01 -1.149703e+01 < Energy of MO: 10 occ -3.460219e-01 -9.415810e+00 < Energy of MO: 11 unocc 1.151541e-01 3.133529e+00 < Energy of MO: 12 unocc 1.649741e-01 4.489209e+00 < Energy of MO: 13 unocc 1.670317e-01 4.545199e+00 < Energy of MO: 14 unocc 1.706789e-01 4.644445e+00 < Energy of MO: 15 unocc 1.828741e-01 4.976298e+00 < Energy of MO: 16 unocc 1.927910e-01 5.246153e+00 < Energy of MO: 17 unocc 1.928969e-01 5.249033e+00 < Energy of MO: 18 unocc 1.996445e-01 5.432646e+00 < Energy of MO: 19 unocc 2.009216e-01 5.467398e+00 < Energy of MO: 20 unocc 2.093470e-01 5.696668e+00 > Energy of MO: 0 occ -1.308899e+00 -3.561724e+01 > Energy of MO: 1 occ -1.081158e+00 -2.942003e+01 > Energy of MO: 2 occ -7.846638e-01 -2.135196e+01 > Energy of MO: 3 occ -5.676875e-01 -1.544769e+01 > Energy of MO: 4 occ -5.675044e-01 -1.544270e+01 > Energy of MO: 5 occ -5.159505e-01 -1.403984e+01 > Energy of MO: 6 occ -5.157856e-01 -1.403535e+01 > Energy of MO: 7 occ -4.545905e-01 -1.237014e+01 > Energy of MO: 8 occ -4.476746e-01 -1.218194e+01 > Energy of MO: 9 occ -3.981923e-01 -1.083545e+01 > Energy of MO: 10 occ -3.386901e-01 -9.216300e+00 > Energy of MO: 11 unocc 5.280035e-02 1.436782e+00 > Energy of MO: 12 unocc 1.190136e-01 3.238551e+00 > Energy of MO: 13 unocc 1.604562e-01 4.366270e+00 > Energy of MO: 14 unocc 1.667297e-01 4.536982e+00 > Energy of MO: 15 unocc 1.688429e-01 4.594486e+00 > Energy of MO: 16 unocc 1.948848e-01 5.303126e+00 > Energy of MO: 17 unocc 1.952949e-01 5.314287e+00 > Energy of MO: 18 unocc 1.956082e-01 5.322813e+00 > Energy of MO: 19 unocc 2.023953e-01 5.507501e+00 > Energy of MO: 20 unocc 2.432250e-01 6.618542e+00 < Electronic energy(SCF): -1.991274e+01 -5.418577e+02 > Electronic energy(SCF): -1.973217e+01 -5.369440e+02 < Total Dipole moment(SCF): 3.822290e+00 -5.298352e+00 1.672818e-02 6.533201e+00 9.715293e+00 -1.346707e+01 4.251879e-02 1.660574e+01 > Total Dipole moment(SCF): 2.198213e+00 -4.499123e+00 -3.519576e-02 5.007543e+00 5.587301e+00 -1.143563e+01 -8.945871e-02 1.272791e+01 < Electronic Dipole moment(SCF): 3.300847e+00 -4.099919e+00 4.368220e-02 5.263728e+00 8.389918e+00 -1.042096e+01 1.110291e-01 1.337907e+01 > Electronic Dipole moment(SCF): 1.676770e+00 -3.300690e+00 -8.241733e-03 3.702186e+00 4.261926e+00 -8.389520e+00 -2.094840e-02 9.410021e+00 < Mulliken charge(SCF): 0 0 C 4.000000e+00 -9.693801e-02 < Mulliken charge(SCF): 0 1 C 4.000000e+00 -2.054062e-01 < Mulliken charge(SCF): 0 2 H 1.000000e+00 2.854559e-02 < Mulliken charge(SCF): 0 3 H 1.000000e+00 2.998349e-02 < Mulliken charge(SCF): 0 4 H 1.000000e+00 2.998344e-02 < Mulliken charge(SCF): 0 5 H 1.000000e+00 3.529103e-02 < Mulliken charge(SCF): 0 6 H 1.000000e+00 3.529099e-02 < Mulliken charge(SCF): 0 7 H 1.000000e+00 1.050456e-01 < Mulliken charge(SCF): 0 8 N 5.000000e+00 3.169789e-02 < Mulliken charge(SCF): 0 9 H 1.000000e+00 2.938746e-03 < Mulliken charge(SCF): 0 10 H 1.000000e+00 1.783816e-03 < Mulliken charge(SCF): 0 11 H 1.000000e+00 1.783639e-03 > Mulliken charge(SCF): 0 0 C 4.000000e+00 9.653464e-02 > Mulliken charge(SCF): 0 1 C 4.000000e+00 -3.174308e-01 > Mulliken charge(SCF): 0 2 H 1.000000e+00 3.589404e-02 > Mulliken charge(SCF): 0 3 H 1.000000e+00 3.260459e-02 > Mulliken charge(SCF): 0 4 H 1.000000e+00 3.260454e-02 > Mulliken charge(SCF): 0 5 H 1.000000e+00 2.900009e-03 > Mulliken charge(SCF): 0 6 H 1.000000e+00 2.899953e-03 > Mulliken charge(SCF): 0 7 H 1.000000e+00 7.469533e-02 > Mulliken charge(SCF): 0 8 N 5.000000e+00 3.705280e-02 > Mulliken charge(SCF): 0 9 H 1.000000e+00 5.766437e-05 > Mulliken charge(SCF): 0 10 H 1.000000e+00 1.093547e-03 > Mulliken charge(SCF): 0 11 H 1.000000e+00 1.093641e-03 < Normal mode(mw): 6 5.671348e-05 1.244717e+01 -1.419876e-02 -1.000256e-02 1.557220e-01 1.472344e-02 1.032357e-02 -1.672314e-01 -1.713848e-03 -1.230554e-03 1.733083e-02 -6.118070e-02 -5.477861e-02 8.870705e-02 4.385566e-02 4.260784e-02 1.041088e-01 -4.435570e-02 -3.791072e-02 -1.045623e-01 6.151490e-02 4.994427e-02 -8.967194e-02 2.291351e-03 1.614641e-03 -2.539789e-02 -2.432455e-04 -1.261988e-04 7.984635e-03 4.798005e-02 3.289086e-02 -5.343713e-01 4.179656e-01 1.373444e-01 3.259976e-01 -4.672619e-01 -1.711200e-01 2.278261e-01 < Normal mode(mw): 7 3.319039e-04 7.284447e+01 -2.250293e-01 4.837932e-01 9.578801e-03 -1.847492e-01 -3.251115e-01 -3.654089e-02 9.326225e-02 2.122772e-01 2.141800e-02 -1.499935e-01 2.003342e-01 -1.370749e-03 -1.500394e-01 2.002904e-01 -8.952078e-04 2.568140e-02 -1.485503e-01 -6.412192e-03 2.575244e-02 -1.485148e-01 -7.230400e-03 -1.879334e-01 -1.548528e-01 -2.637000e-02 3.416135e-01 -1.732845e-01 1.995370e-02 2.331159e-01 -2.108721e-01 7.875448e-03 1.256747e-01 7.403231e-02 1.597023e-02 1.255932e-01 7.407321e-02 1.570784e-02 < Normal mode(mw): 8 5.324337e-04 1.168557e+02 -5.366084e-03 -3.694401e-03 5.993819e-02 1.879090e-02 1.289445e-02 -2.096159e-01 -4.556226e-02 -3.126511e-02 5.083797e-01 -5.143378e-02 4.181746e-01 -1.783396e-01 8.677103e-02 -3.939393e-01 -2.158921e-01 -5.396649e-02 1.856701e-01 3.771423e-02 4.845166e-02 -1.894498e-01 2.382745e-02 2.526358e-02 1.733353e-02 -2.818577e-01 -7.506567e-03 -5.140374e-03 8.364835e-02 -8.200607e-03 -5.587430e-03 9.133777e-02 6.794762e-02 -1.823814e-01 1.060369e-01 -8.763340e-02 1.688463e-01 1.136919e-01 < Normal mode(mw): 9 1.118153e-03 2.454061e+02 -1.133565e-03 -7.899275e-04 1.272916e-02 -2.816337e-03 -1.932971e-03 3.149410e-02 2.468099e-02 1.693163e-02 -2.753990e-01 5.046005e-03 -2.495048e-01 1.275497e-01 -3.027181e-02 2.321850e-01 1.540045e-01 -2.640768e-02 2.853502e-01 2.003059e-01 -6.384832e-03 -3.078489e-01 1.656255e-01 2.944354e-02 2.020150e-02 -3.285290e-01 1.417212e-02 9.736994e-03 -1.583317e-01 -1.169888e-02 -7.976833e-03 1.304158e-01 1.331528e-01 -3.897724e-01 1.213609e-01 -1.567626e-01 3.735320e-01 1.423107e-01 < Normal mode(mw): 10 1.474164e-03 3.235416e+02 1.248371e-01 -1.112928e-01 4.343887e-03 1.074548e-01 -3.066311e-05 9.636052e-03 4.931795e-03 -4.706603e-02 -2.442649e-03 5.372812e-02 -4.526196e-02 2.065851e-03 5.373278e-02 -4.527505e-02 1.985293e-03 3.572519e-02 -6.862977e-03 1.778034e-03 3.554586e-02 -6.937576e-03 3.738872e-03 -2.814697e-02 -2.049028e-02 -3.755937e-03 -3.691664e-01 6.331925e-02 -2.919602e-02 3.809716e-01 -5.370267e-01 1.113394e-03 1.897298e-02 4.285130e-01 2.826681e-02 1.894331e-02 4.286803e-01 2.783882e-02 < Normal mode(mw): 11 1.806322e-03 3.964418e+02 1.350175e-03 9.526345e-04 -1.528066e-02 -1.686216e-02 -1.146696e-02 1.879501e-01 -5.047552e-03 -3.451642e-03 5.605974e-02 4.475240e-02 7.611320e-02 -5.658886e-02 -3.318091e-02 -6.818420e-02 -7.244659e-02 4.706108e-02 -3.412517e-01 -1.625484e-01 -2.126513e-02 3.590372e-01 -1.256129e-01 -3.401445e-02 -2.331611e-02 3.796549e-01 2.345113e-02 1.596688e-02 -2.612654e-01 -1.068752e-02 -7.282678e-03 1.190878e-01 1.458994e-01 -4.202455e-01 1.088324e-01 -1.673968e-01 4.053516e-01 1.315166e-01 < Normal mode(mw): 12 1.834311e-03 4.025846e+02 -1.016199e-01 6.305112e-02 -5.227682e-03 -9.991404e-02 5.624303e-01 2.559779e-02 -1.455090e-01 -3.469183e-02 -1.518177e-02 3.151313e-02 -2.565504e-02 1.796371e-03 3.162215e-02 -2.556785e-02 7.323690e-04 -8.665655e-02 2.055501e-01 6.824899e-03 -8.630392e-02 2.056736e-01 3.005591e-03 5.482689e-02 1.711178e-01 1.537479e-02 1.652705e-01 -5.968355e-01 -2.184453e-02 1.431955e-01 -2.725634e-01 -3.946195e-03 6.832400e-02 -7.909821e-02 2.604895e-03 6.860184e-02 -7.903399e-02 -9.467837e-05 < Normal mode(mw): 13 4.045334e-03 8.878481e+02 1.417609e-02 9.723795e-03 -1.581719e-01 1.174300e-02 8.054632e-03 -1.310232e-01 -1.628051e-02 -1.117300e-02 1.817453e-01 -4.545021e-01 -3.855205e-02 1.291583e-01 4.239778e-01 1.761919e-02 2.113420e-01 4.223110e-01 -7.764475e-03 2.006790e-01 -4.512489e-01 -1.208020e-02 1.221248e-01 -1.694215e-02 -1.162573e-02 1.891082e-01 1.193727e-03 8.192819e-04 -1.332461e-02 -4.274971e-04 -2.907189e-04 4.763127e-03 5.993394e-03 -1.678631e-02 4.175677e-03 -6.819876e-03 1.621698e-02 5.056648e-03 < Normal mode(mw): 14 4.140680e-03 9.087740e+02 3.367928e-02 -1.935295e-01 -8.879570e-03 2.142193e-02 -1.082314e-01 -4.733405e-03 5.234367e-01 1.921919e-01 5.872558e-02 -2.692383e-01 1.647126e-01 -2.061283e-02 -2.704223e-01 1.639079e-01 -7.549487e-03 -2.674428e-01 1.833980e-01 -6.405069e-03 -2.663171e-01 1.841617e-01 -1.883406e-02 4.315169e-01 1.776102e-01 4.959132e-02 -2.693771e-02 -9.663846e-03 -3.008133e-03 2.459787e-02 -3.740316e-02 -9.535906e-05 2.002101e-03 2.462891e-02 2.043855e-03 2.060477e-03 2.468051e-02 1.351744e-03 < Normal mode(mw): 15 5.112414e-03 1.122045e+03 -3.418813e-02 -2.345238e-02 3.815197e-01 3.401201e-02 2.332996e-02 -3.795435e-01 7.897082e-03 5.421900e-03 -8.819571e-02 4.049532e-01 3.115852e-02 -3.892675e-02 -3.912752e-01 -2.178537e-02 -1.135399e-01 4.067374e-01 8.939212e-03 1.142807e-01 -4.204426e-01 -1.832797e-02 3.847208e-02 -8.405018e-03 -5.769737e-03 9.385505e-02 4.058769e-04 2.788930e-04 -4.532371e-03 -1.269390e-04 -8.640064e-05 1.414933e-03 1.774577e-03 -5.285690e-03 1.207756e-03 -2.017732e-03 5.118370e-03 1.507601e-03 < Normal mode(mw): 16 5.156911e-03 1.131811e+03 1.809928e-01 3.493169e-01 3.769231e-02 -1.525051e-01 -3.813494e-01 -3.710839e-02 -2.997210e-01 -6.386059e-02 -3.078602e-02 3.073189e-01 -6.591110e-02 1.772622e-02 3.063152e-01 -6.661072e-02 2.912198e-02 -3.467535e-01 9.936452e-02 -2.741501e-02 -3.471696e-01 9.906794e-02 -2.257712e-02 3.344756e-01 7.010594e-02 3.428404e-02 -1.672387e-02 6.185906e-03 -1.118297e-03 9.210894e-03 -1.309162e-02 2.056574e-05 1.577438e-04 1.422919e-02 9.278537e-04 1.630961e-04 1.423781e-02 8.509390e-04 < Normal mode(mw): 17 5.290002e-03 1.161021e+03 -4.663599e-01 1.056762e-01 -3.529725e-02 5.027722e-01 -1.402193e-01 3.643675e-02 -4.051092e-01 -8.547621e-02 -4.156231e-02 -1.912600e-01 -1.564091e-02 2.203438e-02 -1.841500e-01 -1.076206e-02 -5.730235e-02 1.416439e-01 3.270533e-02 5.235115e-02 1.483124e-01 3.728077e-02 -2.206163e-02 4.337203e-01 9.506195e-02 4.471509e-02 -2.144351e-02 1.113326e-02 -1.237167e-03 1.068005e-02 -1.428665e-02 7.891674e-05 1.999106e-04 1.943338e-02 1.206454e-03 1.967966e-04 1.943770e-02 1.218766e-03 < Normal mode(mw): 18 6.207582e-03 1.362406e+03 -2.945081e-01 -1.121604e-02 -2.708333e-02 -2.903337e-01 2.911857e-03 -2.584144e-02 3.255459e-01 1.526333e-01 3.856077e-02 3.441163e-01 -4.296802e-02 -8.649826e-02 3.237988e-01 -5.690955e-02 1.402153e-01 3.138147e-01 -9.521486e-02 1.100010e-01 3.293555e-01 -8.455253e-02 -6.341271e-02 4.062135e-01 1.839921e-01 4.771962e-02 -9.631436e-03 -1.079545e-02 -1.526924e-03 8.150748e-03 -1.267704e-02 -4.867269e-05 2.073296e-03 1.231033e-02 8.878311e-04 2.062066e-03 1.230740e-02 9.959307e-04 < Normal mode(mw): 19 6.415370e-03 1.408011e+03 4.308531e-03 2.956526e-03 -4.805592e-02 2.175261e-02 1.492738e-02 -2.427248e-01 -1.124421e-02 -7.714887e-03 1.254584e-01 4.700302e-02 -6.370819e-02 1.265555e-02 -4.919573e-02 6.220206e-02 1.177248e-02 -2.357645e-01 3.286314e-01 7.779517e-02 2.218159e-01 -3.382112e-01 7.780895e-02 -6.715936e-02 -4.607869e-02 7.494130e-01 1.823911e-03 1.251284e-03 -2.035091e-02 -8.674807e-04 -5.906953e-04 9.667867e-03 8.681841e-03 -2.204087e-02 7.139082e-03 -1.004839e-02 2.109996e-02 8.113979e-03 < Normal mode(mw): 20 6.457065e-03 1.417162e+03 -9.342256e-02 -8.362986e-02 -1.351729e-02 5.043415e-02 -2.384507e-01 -1.014504e-02 -5.619949e-03 -7.777398e-03 -9.760394e-04 1.144176e-01 1.386899e-01 -1.140604e-01 9.088106e-02 1.225488e-01 1.485249e-01 7.848227e-02 4.653015e-01 3.800756e-01 1.395025e-01 5.071559e-01 -3.007422e-01 -2.767945e-01 -1.465925e-01 -3.381169e-02 4.720371e-03 1.008638e-02 1.042943e-03 -5.721857e-03 8.807022e-03 2.860073e-05 -2.138105e-03 -6.845296e-03 -8.938185e-04 -2.187149e-03 -6.881335e-03 -3.372402e-04 < Normal mode(mw): 21 6.509000e-03 1.428560e+03 2.251231e-02 1.544337e-02 -2.511795e-01 -3.587151e-03 -2.458113e-03 4.000883e-02 -6.425135e-02 -4.408522e-02 7.169000e-01 2.380182e-01 -3.579222e-01 8.798540e-02 -2.537254e-01 3.471545e-01 8.727768e-02 3.807832e-02 -5.832572e-02 -1.806133e-02 -3.491069e-02 6.049091e-02 -1.729135e-02 1.231538e-02 8.448986e-03 -1.373781e-01 -3.568426e-04 -2.438226e-04 3.977423e-03 1.903970e-04 1.282712e-04 -2.113739e-03 -1.808265e-03 3.988607e-03 -1.465338e-03 2.083006e-03 -3.801864e-03 -1.596515e-03 < Normal mode(mw): 22 6.515187e-03 1.429918e+03 4.919445e-02 -2.410753e-01 -1.041281e-02 -2.352213e-02 6.444830e-02 1.854355e-03 -2.719875e-01 -1.445547e-01 -3.327241e-02 1.068109e-01 5.275907e-01 -3.067255e-01 4.503785e-02 4.851948e-01 3.826108e-01 -1.513394e-02 -1.391876e-01 -1.070213e-01 -3.233459e-02 -1.509917e-01 8.492461e-02 8.292188e-02 4.086637e-02 9.946281e-03 -4.040773e-03 2.898147e-03 -1.840368e-04 6.850798e-03 -8.843014e-03 7.007693e-05 1.915297e-03 -5.679023e-03 2.276852e-03 2.348961e-03 -5.380127e-03 -2.574302e-03 < Normal mode(mw): 23 6.592238e-03 1.446829e+03 -6.501265e-03 -3.991598e-03 -8.286153e-04 9.271500e-03 3.091902e-03 1.021188e-03 -2.439379e-04 -5.118540e-05 -2.353490e-05 5.538691e-03 7.776038e-03 -6.249069e-03 4.257896e-03 6.899517e-03 8.029859e-03 -7.380936e-03 2.541279e-04 -4.797549e-03 -8.116690e-03 -2.500303e-04 3.408772e-03 -9.636284e-03 -2.247220e-03 -1.002320e-03 1.426166e-01 -3.780547e-01 -1.046254e-02 -3.372688e-01 4.072525e-01 -5.163988e-03 -8.094896e-02 5.056288e-01 -1.262934e-01 -1.075026e-01 4.873971e-01 1.704353e-01 < Normal mode(mw): 24 6.662857e-03 1.462328e+03 4.667891e-01 2.428890e-02 4.332798e-02 -4.618036e-01 -5.635239e-02 -4.485234e-02 -2.544843e-01 -1.418246e-01 -3.152932e-02 -2.849568e-01 3.583588e-02 9.605622e-02 -2.638069e-01 5.034652e-02 -1.399373e-01 2.627345e-01 2.594162e-02 1.980708e-01 2.933677e-01 4.695983e-02 -1.437496e-01 2.384728e-01 1.251200e-01 2.906523e-02 -2.384891e-03 -1.567868e-02 -1.177705e-03 -5.487326e-04 -1.312530e-03 -1.292672e-04 6.353048e-04 1.417186e-02 -1.156916e-03 2.656025e-04 1.392065e-02 2.964150e-03 < Normal mode(mw): 25 8.187536e-03 1.796956e+03 -1.129554e-04 -1.891452e-04 -2.063871e-05 1.109894e-03 2.449099e-05 8.899730e-05 4.942470e-04 7.004225e-05 4.545054e-05 2.016106e-04 -1.756738e-04 -7.313421e-05 1.946457e-04 -1.909284e-04 8.531510e-05 -8.708335e-04 8.704647e-04 2.277536e-04 -8.084707e-04 8.711350e-04 -2.584348e-04 -6.018114e-03 -2.480561e-03 -6.245433e-04 -2.411952e-01 -8.939757e-02 -2.383402e-02 -1.764608e-01 1.907465e-01 -1.341106e-02 5.036814e-01 4.572913e-02 4.143997e-01 5.754255e-01 9.844164e-02 -3.117634e-01 < Normal mode(mw): 26 8.187708e-03 1.796994e+03 6.437370e-06 3.025317e-06 -8.802988e-05 -6.961516e-05 -5.702133e-05 9.336538e-04 -1.607108e-05 -1.441459e-05 2.493797e-04 2.904939e-04 -2.261226e-04 4.341386e-05 -2.912094e-04 2.174944e-04 2.052148e-05 7.764090e-04 -1.110992e-03 -4.983461e-04 -7.085021e-04 1.194001e-03 -4.958600e-04 3.953079e-04 2.919280e-04 -5.262646e-03 2.000222e-02 1.468105e-02 -2.574114e-01 -6.844194e-02 -4.309575e-02 7.400210e-01 2.635159e-01 3.158987e-01 1.595983e-01 -2.698793e-01 -3.277058e-01 6.314714e-02 < Normal mode(mw): 27 1.362473e-02 2.990283e+03 1.932818e-03 1.576317e-02 1.142356e-03 6.251200e-02 -2.516929e-01 -9.873208e-03 8.393751e-03 -3.769599e-02 -1.565781e-03 -5.436234e-04 -7.089748e-03 -1.606017e-02 -3.302988e-03 -8.983354e-03 1.472769e-02 6.672673e-02 4.403906e-02 -1.165354e-01 4.454266e-02 2.881752e-02 1.309847e-01 -3.674248e-01 8.685637e-01 2.047808e-02 6.655230e-03 -1.698145e-02 -4.476833e-04 7.993683e-03 -1.115914e-03 6.468234e-04 -2.380053e-03 -4.689369e-03 5.487458e-03 -1.320632e-03 -3.962145e-03 -6.350094e-03 < Normal mode(mw): 28 1.418239e-02 3.112675e+03 1.993059e-02 1.369478e-02 -2.223921e-01 -1.740881e-02 -1.194316e-02 1.942253e-01 2.998615e-03 2.000138e-03 -3.324001e-02 1.265874e-01 2.368391e-01 4.333921e-01 -1.987953e-01 -2.863943e-01 3.721059e-01 1.733914e-01 2.460349e-01 -3.232042e-01 -1.107000e-01 -2.030169e-01 -3.762616e-01 -2.211423e-03 -1.526817e-03 2.471153e-02 1.520899e-05 1.061880e-05 -1.703046e-04 4.628211e-06 3.230698e-06 -5.300353e-05 -9.887240e-05 -2.033326e-04 1.975359e-04 6.017297e-05 1.767935e-04 2.351985e-04 < Normal mode(mw): 29 1.421003e-02 3.118740e+03 1.762743e-02 -2.938098e-01 -1.649358e-02 7.301086e-03 -7.440195e-03 2.198103e-04 -3.178201e-01 7.127368e-01 1.534377e-02 9.899778e-02 1.322876e-01 3.506484e-01 1.580911e-01 1.728251e-01 -3.088229e-01 -1.881022e-03 -1.067478e-02 1.189514e-02 3.457341e-04 -9.176323e-03 -1.333598e-02 -2.541903e-02 4.570176e-02 5.351094e-04 4.424763e-04 -8.659731e-04 -1.361174e-05 2.209224e-04 1.092453e-04 2.648136e-05 -1.623453e-04 -2.681002e-04 3.738532e-04 -9.071171e-05 -2.189231e-04 -4.263913e-04 < Normal mode(mw): 30 1.424537e-02 3.126498e+03 1.719417e-02 1.178379e-02 -1.918384e-01 1.998428e-02 1.371074e-02 -2.229577e-01 2.744874e-03 1.927706e-03 -3.079429e-02 1.169402e-01 2.053670e-01 3.735073e-01 -1.790010e-01 -2.479459e-01 3.190863e-01 -2.078781e-01 -2.835949e-01 3.691790e-01 1.360842e-01 2.343305e-01 4.318322e-01 2.774720e-03 1.912486e-03 -3.099099e-02 -2.381514e-05 -1.651086e-05 2.663931e-04 1.052112e-06 5.994211e-07 -1.026458e-05 1.403776e-04 3.018827e-04 -3.131944e-04 -7.949717e-05 -2.600873e-04 -3.674430e-04 < Normal mode(mw): 31 1.458785e-02 3.201662e+03 -6.345703e-03 -1.012285e-02 -1.191801e-03 -1.308449e-01 -1.240290e-01 -1.935893e-02 -5.235519e-03 6.242324e-04 -4.309526e-04 7.378947e-03 1.382431e-02 3.160100e-02 1.270792e-02 1.748002e-02 -2.787360e-02 2.500311e-01 3.472439e-01 -5.240400e-01 1.494530e-01 2.782450e-01 5.983247e-01 6.587873e-02 -2.111320e-01 -7.078928e-03 -1.417603e-03 4.117536e-03 1.261346e-04 -2.645908e-03 -1.024569e-04 -2.430802e-04 8.365473e-04 9.188202e-04 -1.523058e-03 5.438433e-04 7.178685e-04 1.747030e-03 < Normal mode(mw): 32 1.469050e-02 3.224192e+03 -1.485961e-01 -8.944822e-03 -1.386965e-02 4.132999e-03 5.289323e-03 6.957104e-04 2.035002e-01 -5.291118e-01 -1.429885e-02 1.170489e-01 2.514054e-01 5.003303e-01 2.010801e-01 3.090595e-01 -4.373467e-01 -1.165518e-02 -1.393460e-02 2.058863e-02 -7.671112e-03 -1.120126e-02 -2.386651e-02 -3.644685e-03 6.732637e-03 8.733807e-05 2.661344e-05 -1.007848e-04 -3.808523e-06 8.394211e-05 9.802694e-05 1.353522e-05 -4.089276e-05 -3.001752e-05 6.662809e-05 -2.813084e-05 -2.126144e-05 -7.596045e-05 < Normal mode(mw): 33 1.660938e-02 3.645336e+03 1.195830e-05 -6.129310e-05 -2.633686e-06 1.159414e-05 -4.384800e-05 -1.541374e-06 -6.913763e-06 1.136320e-04 6.339109e-06 5.609560e-05 -5.065981e-05 4.211177e-05 6.340338e-05 -4.571064e-05 -3.748625e-05 1.921957e-05 2.003994e-04 -1.746639e-04 -1.432726e-05 1.759612e-04 1.972365e-04 -2.499452e-03 -1.238114e-03 -2.929657e-04 -2.584119e-01 -9.688149e-02 -2.841514e-02 6.002083e-01 4.988337e-01 8.447629e-02 2.139240e-01 -4.768532e-02 -3.265160e-01 1.516411e-01 -8.872432e-02 3.482576e-01 < Normal mode(mw): 34 1.661349e-02 3.646240e+03 2.501255e-06 1.541789e-06 -2.758972e-05 4.008200e-06 2.669940e-06 -4.462884e-05 -9.428239e-07 -3.512899e-07 1.035220e-05 3.106473e-05 1.440933e-05 4.033781e-05 -3.724347e-05 -1.908183e-05 3.194695e-05 -5.872508e-05 -3.228197e-04 1.745213e-04 2.329378e-05 2.994682e-04 2.211094e-04 2.464814e-04 1.700136e-04 -2.820032e-03 2.406774e-02 1.671131e-02 -2.758552e-01 5.733201e-03 4.142317e-03 -4.784353e-02 -4.440197e-01 5.626441e-02 5.087169e-01 3.483250e-01 -1.228700e-01 5.702268e-01 < Normal mode(mw): 35 1.739850e-02 3.818528e+03 -4.173009e-05 1.405641e-05 -2.878253e-06 -7.792539e-04 1.515681e-03 2.336050e-05 -2.572619e-06 2.483870e-05 1.295920e-06 -3.628813e-05 -2.104975e-05 -1.339342e-05 -3.785504e-05 -2.214140e-05 4.103784e-06 1.460668e-04 6.262392e-04 -5.262045e-04 4.371144e-05 5.560059e-04 6.159054e-04 4.707803e-03 -1.156453e-02 -2.891220e-04 4.496591e-02 -1.166262e-01 -3.136292e-03 4.556360e-01 3.368751e-01 6.147310e-02 -3.551745e-01 2.233144e-02 4.505649e-01 -2.701004e-01 8.074625e-02 -5.002078e-01 > Normal mode(mw): 6 1.308446e-04 2.871707e+01 1.713960e-02 5.164150e-01 -2.418962e-03 1.756301e-02 5.160819e-01 -2.336858e-03 3.925964e-03 1.487033e-01 1.428263e-03 5.257597e-03 1.512648e-01 -1.670823e-03 5.437120e-03 1.475089e-01 -1.879941e-03 7.352454e-03 1.436603e-01 -3.439982e-03 6.690021e-03 1.523311e-01 -2.723301e-03 3.221016e-04 1.471764e-01 3.983119e-03 -1.424207e-01 4.964970e-01 1.960435e-02 -4.995028e-02 1.555078e-01 -4.757222e-02 -1.156580e-03 1.326358e-01 3.576793e-02 -8.788593e-02 1.024222e-01 2.616604e-02 > Normal mode(mw): 7 2.233353e-04 4.901641e+01 -1.264699e-01 -4.994522e-02 -2.561930e-02 -1.256354e-01 -6.660368e-02 -2.593873e-02 -2.920628e-02 -1.047788e-02 -3.676079e-02 -3.916013e-02 -3.966934e-02 6.016587e-03 -4.237649e-02 1.240487e-02 8.706319e-03 -3.767673e-02 -1.407977e-02 -4.914857e-03 -3.689591e-02 -2.201473e-02 -5.705983e-03 -2.848573e-02 -1.518176e-02 -1.197914e-02 5.817406e-01 2.189432e-01 -1.229244e-01 2.613736e-01 -2.463528e-03 -4.037622e-01 4.425850e-01 2.444366e-01 1.760354e-01 -1.263857e-01 -2.375371e-02 1.086316e-01 > Normal mode(mw): 8 2.514507e-04 5.518704e+01 -1.933715e-02 8.818279e-03 1.595905e-01 -2.084025e-02 7.030793e-03 1.779529e-01 3.812282e-02 3.249126e-02 -4.402420e-01 -1.055964e-03 -4.346760e-01 2.650083e-01 -5.374506e-02 4.100689e-01 3.122298e-01 2.832333e-03 -6.284432e-02 9.528592e-03 -7.576430e-03 7.124871e-02 1.686492e-02 -1.265190e-02 -2.406638e-03 1.212088e-01 2.577439e-02 3.999090e-02 -2.908505e-01 1.233486e-03 5.497631e-03 -6.528721e-03 -1.136796e-01 7.907687e-02 -1.868809e-01 1.459449e-01 -4.396039e-02 -1.712043e-01 > Normal mode(mw): 9 7.908047e-04 1.735615e+02 2.054502e-03 1.248631e-03 -1.239218e-02 5.747640e-03 4.480320e-03 -5.373753e-02 1.407375e-02 9.648819e-03 -1.561765e-01 -1.162674e-02 -1.424558e-01 7.196680e-02 -2.073135e-03 1.326558e-01 8.975757e-02 -3.895327e-02 3.794796e-01 2.344092e-01 1.680133e-03 -4.051329e-01 1.898313e-01 3.987857e-02 2.760485e-02 -4.472870e-01 -6.779461e-03 -4.003773e-04 -4.621661e-02 -1.261717e-02 -9.122618e-03 1.184017e-01 1.267875e-01 -3.373899e-01 1.421262e-01 -1.590016e-01 3.185283e-01 1.568435e-01 > Normal mode(mw): 10 1.404673e-03 3.082901e+02 1.193642e-01 -1.122449e-01 4.286101e-03 9.934695e-02 1.518260e-02 1.140314e-02 -3.759509e-03 -5.034109e-02 -2.771333e-03 5.890123e-02 -4.641282e-02 8.599305e-04 5.811877e-02 -4.774130e-02 3.167677e-03 5.253982e-02 -2.461528e-02 -8.312801e-04 5.192887e-02 -1.833964e-02 4.471439e-03 -5.978736e-02 -3.619967e-02 -4.005296e-03 -3.582794e-01 5.972386e-02 -3.523286e-02 3.846317e-01 -5.382570e-01 -6.643369e-03 2.747463e-02 4.274852e-01 3.141465e-02 1.451499e-02 4.257571e-01 2.987368e-02 > Normal mode(mw): 11 1.670617e-03 3.666580e+02 -1.186320e-01 2.727822e-01 1.083042e-02 -1.000089e-01 3.945195e-01 4.278532e-02 -7.281240e-02 6.426196e-02 -3.144809e-04 -1.140357e-02 7.617292e-02 -1.494413e-03 -2.455312e-02 6.990770e-02 9.757672e-04 -7.128729e-02 1.075704e-01 -1.782357e-02 -7.143185e-02 2.054382e-01 -2.000706e-02 3.405128e-02 1.159779e-01 5.968466e-02 1.745522e-01 -6.582910e-01 -7.504140e-02 1.694913e-01 -3.223214e-01 1.600384e-02 1.059865e-01 -1.531747e-01 2.594442e-02 4.200045e-02 3.520384e-03 2.732138e-02 > Normal mode(mw): 12 1.673866e-03 3.673711e+02 1.668601e-02 -4.680781e-02 2.684735e-02 1.375638e-03 -7.655015e-02 1.590574e-01 1.100598e-02 -1.133657e-02 1.467013e-02 4.243427e-02 8.140055e-03 -1.455098e-02 -3.361639e-02 -2.962492e-02 -2.438205e-02 2.590166e-02 -3.062082e-01 -1.482468e-01 2.126687e-02 2.703859e-01 -1.118673e-01 -3.192000e-02 -3.751048e-02 2.877304e-01 -2.550592e-03 1.276312e-01 -2.847792e-01 -4.417565e-02 4.966236e-02 1.332096e-01 1.576450e-01 -4.709147e-01 1.292252e-01 -2.104967e-01 4.708856e-01 1.545632e-01 > Normal mode(mw): 13 3.013404e-03 6.613656e+02 -9.941854e-03 -6.921407e-03 1.118023e-01 3.404364e-02 2.305674e-02 -3.797371e-01 -1.642557e-02 -1.133510e-02 1.857520e-01 -3.345010e-01 -2.508068e-02 1.524398e-01 3.017590e-01 2.831263e-03 2.111731e-01 4.639786e-01 -1.339290e-02 1.662096e-01 -4.866157e-01 -1.633846e-03 8.171517e-02 -1.829813e-02 -1.269137e-02 2.080862e-01 2.604002e-03 1.859542e-03 -3.006826e-02 -9.509291e-04 -6.519861e-04 1.051445e-02 1.415835e-02 -3.986673e-02 9.573019e-03 -1.610566e-02 3.855874e-02 1.168242e-02 > Normal mode(mw): 14 3.171567e-03 6.960783e+02 3.728128e-02 5.560986e-02 6.611260e-03 4.008108e-02 -3.833644e-01 -1.975985e-02 3.975784e-01 1.977340e-01 4.761408e-02 -1.898734e-01 1.681802e-01 -8.785032e-03 -1.906474e-01 1.681405e-01 -4.773529e-03 -2.938385e-01 1.674597e-01 1.878228e-03 -2.900660e-01 1.696295e-01 -3.363970e-02 4.956340e-01 1.529735e-01 5.369107e-02 -6.472947e-02 1.776170e-02 -4.757588e-03 4.464869e-02 -6.491495e-02 -1.138483e-04 -7.494190e-04 5.880555e-02 3.595430e-03 -8.957182e-04 5.858253e-02 3.503941e-03 > Normal mode(mw): 15 4.766113e-03 1.046041e+03 3.849513e-02 2.710217e-02 -4.274939e-01 -2.980987e-02 -2.109544e-02 3.312532e-01 -1.201798e-02 -7.777659e-03 1.219493e-01 -5.323124e-01 -3.717841e-02 6.332479e-02 5.136204e-01 2.295993e-02 1.607411e-01 -2.322464e-01 3.970228e-03 -3.417485e-02 2.338723e-01 -2.275895e-03 7.271663e-03 -4.009538e-04 -5.194623e-04 9.426596e-03 -1.531338e-04 -4.901587e-05 1.330081e-03 5.407388e-05 1.630899e-05 -4.792114e-04 -5.332201e-04 1.738165e-03 -3.202970e-04 5.954155e-04 -1.625571e-03 -4.243970e-04 > Normal mode(mw): 16 4.796874e-03 1.052792e+03 -4.766862e-02 -4.202848e-01 -3.089147e-02 2.250436e-02 3.668576e-01 2.523838e-02 5.518550e-01 1.328628e-01 5.782638e-02 -3.251700e-01 9.893048e-02 -2.627704e-02 -3.235318e-01 9.837739e-02 -1.933378e-02 1.783706e-01 -1.067254e-02 2.765545e-02 1.814447e-01 -9.186897e-03 3.339014e-03 -2.431641e-01 -3.443274e-02 -2.387520e-02 1.856937e-02 -1.757505e-02 5.784526e-04 -5.826565e-03 6.842536e-03 -1.061476e-04 1.447081e-03 -1.718082e-02 -5.317365e-04 1.503385e-03 -1.715988e-02 -1.311191e-03 > Normal mode(mw): 17 5.098233e-03 1.118933e+03 -4.839476e-01 1.445048e-02 -4.246943e-02 4.563359e-01 -3.767964e-02 3.862168e-02 -3.129334e-01 -6.241308e-02 -3.193257e-02 -2.434801e-01 -3.678309e-03 1.212858e-02 -2.371643e-01 2.796513e-04 -5.543341e-02 2.863925e-01 -2.229628e-02 7.928457e-02 2.961663e-01 -1.561601e-02 -2.939410e-02 3.718435e-01 1.098975e-01 4.009324e-02 -1.965673e-02 1.212754e-02 -1.030030e-03 8.970266e-03 -1.153505e-02 9.057968e-05 -3.999633e-04 1.864872e-02 8.822047e-04 -4.752165e-04 1.858889e-02 1.338626e-03 > Normal mode(mw): 18 6.076513e-03 1.333640e+03 -5.024372e-01 -1.709818e-02 -4.605757e-02 1.576531e-02 -1.100007e-03 1.347742e-03 4.279541e-01 2.052813e-01 5.091908e-02 4.650290e-01 -6.221344e-02 -1.192012e-01 4.372591e-01 -8.137233e-02 1.912164e-01 1.098414e-01 -2.291400e-02 4.139011e-02 1.156770e-01 -1.890927e-02 -2.374694e-02 1.285376e-01 5.364539e-02 1.482016e-02 -1.568701e-03 -4.574763e-03 -4.395451e-04 9.398369e-04 -1.833045e-03 -1.823139e-05 1.754912e-04 4.928597e-03 -3.165995e-04 2.200238e-05 4.806057e-03 9.458092e-04 > Normal mode(mw): 19 6.351674e-03 1.394031e+03 2.636100e-03 1.826841e-03 -2.940094e-02 2.113141e-02 1.453798e-02 -2.361473e-01 -9.340251e-03 -6.423310e-03 1.048189e-01 6.906230e-02 -5.548978e-02 6.168513e-03 -6.969827e-02 5.486771e-02 3.743456e-04 -2.512457e-01 3.383451e-01 5.592589e-02 2.411177e-01 -3.453704e-01 5.799124e-02 -6.619844e-02 -4.542096e-02 7.391303e-01 1.683282e-03 1.224001e-03 -1.908551e-02 -7.676115e-04 -6.063678e-04 9.062209e-03 8.227746e-03 -2.108113e-02 6.806190e-03 -9.518567e-03 2.002938e-02 7.707787e-03 > Normal mode(mw): 20 6.420460e-03 1.409128e+03 -4.713668e-02 -7.203943e-02 -8.494164e-03 9.527664e-02 -2.334817e-01 -5.849217e-03 -1.003542e-01 -4.591363e-02 -1.228803e-02 5.699624e-02 1.498338e-01 -1.001949e-01 3.701386e-02 1.354592e-01 1.260239e-01 4.990225e-02 4.602456e-01 3.685666e-01 1.094582e-01 5.009285e-01 -2.951395e-01 -3.246974e-01 -1.934577e-01 -4.084619e-02 6.252628e-03 9.841681e-03 1.154360e-03 -1.053246e-02 1.520084e-02 -8.331476e-07 -3.409607e-03 -2.268647e-03 -2.307569e-03 -3.758198e-03 -2.508259e-03 1.380096e-03 > Normal mode(mw): 21 6.478398e-03 1.421844e+03 2.017592e-02 2.784570e-02 -2.411797e-01 -2.360308e-04 -4.205183e-03 1.904498e-02 -5.338664e-02 -3.875350e-02 7.330901e-01 2.073205e-01 -3.888052e-01 1.205525e-01 -2.357128e-01 3.178032e-01 8.443880e-02 2.871896e-02 -4.311374e-02 -1.911408e-02 -2.197348e-02 6.522760e-02 -2.917088e-02 6.853666e-03 5.715416e-03 -1.317298e-01 -1.098350e-04 -3.336914e-04 3.617807e-03 -1.727717e-04 5.543112e-04 -1.856998e-03 -1.722815e-03 3.934807e-03 -1.432466e-03 1.764668e-03 -3.287220e-03 -1.333384e-03 > Normal mode(mw): 22 6.481137e-03 1.422445e+03 2.917407e-02 -2.327391e-01 -2.553872e-02 -3.212448e-02 5.154374e-02 1.344329e-03 -2.194319e-01 -1.136607e-01 1.527055e-02 1.283961e-01 5.160415e-01 -3.043190e-01 4.051104e-02 5.128872e-01 3.947126e-01 -1.548679e-03 -1.597439e-01 -1.115243e-01 -2.213203e-02 -1.659516e-01 8.655611e-02 8.912578e-02 4.312986e-02 3.268555e-03 -3.743303e-03 1.711940e-03 -2.091352e-05 5.887690e-03 -7.675292e-03 -5.518443e-05 1.556641e-03 -3.803207e-03 1.806203e-03 2.116192e-03 -3.945430e-03 -2.114429e-03 > Normal mode(mw): 23 6.576324e-03 1.443336e+03 -3.293138e-04 -3.046289e-03 -2.174594e-04 7.286504e-03 5.750146e-03 9.724463e-04 -2.011598e-03 -1.040836e-03 -2.362598e-04 -1.643009e-03 5.640318e-03 -2.830121e-03 -2.192603e-03 5.278349e-03 3.156754e-03 -7.471490e-03 -3.680725e-03 -8.250652e-03 -8.708836e-03 -4.670576e-03 6.304436e-03 -7.303685e-03 -1.230539e-03 -6.129343e-04 1.426228e-01 -3.781676e-01 -9.915903e-03 -3.364764e-01 4.065684e-01 -5.730783e-03 -8.227816e-02 5.052913e-01 -1.269626e-01 -1.076650e-01 4.884510e-01 1.705905e-01 > Normal mode(mw): 24 6.742875e-03 1.479890e+03 2.730389e-01 1.120987e-02 2.535601e-02 -5.937872e-01 -5.549525e-02 -5.663045e-02 6.643041e-03 -2.468625e-02 -1.586927e-03 -1.857263e-03 7.540247e-03 2.357133e-02 2.621944e-03 9.834150e-03 -2.260629e-02 3.629867e-01 -1.551922e-02 2.601457e-01 4.034816e-01 1.222136e-02 -1.916271e-01 3.454092e-01 2.062531e-01 4.369122e-02 -4.955081e-03 -1.746829e-02 -1.461874e-03 2.839072e-03 -5.936357e-03 -1.810324e-04 1.952949e-03 1.477180e-02 -5.317208e-05 1.879460e-03 1.478927e-02 2.169727e-03 > Normal mode(mw): 25 8.188445e-03 1.797156e+03 -4.903004e-04 -2.616796e-04 7.993488e-05 1.563731e-03 9.961198e-05 -4.339759e-04 2.590466e-04 7.825335e-06 -1.192740e-04 -3.346024e-05 4.250146e-06 -1.169302e-04 7.934613e-05 -2.666399e-04 5.383051e-06 -1.451218e-03 1.476415e-03 2.016415e-04 -6.147700e-04 1.762242e-04 1.640820e-04 -4.501354e-03 -2.225938e-03 2.578674e-03 -2.010369e-01 -7.904135e-02 1.418534e-01 -9.496351e-02 1.754658e-01 -4.714866e-01 2.300202e-01 -1.604107e-01 2.246440e-01 6.184743e-01 2.815669e-01 -2.831473e-01 > Normal mode(mw): 26 8.191037e-03 1.797725e+03 -2.882292e-04 -1.892019e-04 -2.084175e-04 1.048504e-03 -1.862818e-05 8.004477e-04 1.577876e-04 -2.214129e-05 1.878101e-04 7.190457e-05 -2.473371e-04 1.883513e-06 -8.947372e-05 6.816594e-05 1.072510e-04 -2.469418e-04 -1.250209e-04 -2.744170e-04 -1.257738e-03 1.466081e-03 -3.264425e-04 -3.052682e-03 -1.387776e-03 -4.164839e-03 -1.348295e-01 -4.510506e-02 -2.163280e-01 -1.639506e-01 8.606363e-02 5.708319e-01 5.195651e-01 2.762744e-01 3.827083e-01 1.471612e-01 -1.938526e-01 -1.443674e-01 > Normal mode(mw): 27 1.364822e-02 2.995437e+03 4.371612e-03 8.521074e-03 9.157958e-04 6.819523e-02 -2.386175e-01 -8.559877e-03 1.907131e-02 -5.228973e-02 -1.507512e-03 -3.999176e-03 -1.389134e-02 -3.445055e-02 -9.887209e-03 -1.793184e-02 3.124956e-02 6.895022e-02 5.626547e-02 -1.176813e-01 4.639452e-02 4.078907e-02 1.339836e-01 -3.998200e-01 8.533338e-01 1.663829e-02 6.669682e-03 -1.670836e-02 -4.286111e-04 7.817672e-03 -1.130256e-03 6.216304e-04 -2.496177e-03 -4.620614e-03 5.638951e-03 -1.408043e-03 -3.872223e-03 -6.511769e-03 > Normal mode(mw): 28 1.417773e-02 3.111651e+03 2.087766e-02 1.437128e-02 -2.329857e-01 -1.469494e-02 -1.007855e-02 1.639249e-01 3.370950e-03 2.175468e-03 -3.710648e-02 1.297085e-01 2.582997e-01 4.718681e-01 -2.084682e-01 -3.123581e-01 4.065620e-01 1.611054e-01 2.122964e-01 -2.843808e-01 -1.058555e-01 -1.743837e-01 -3.320715e-01 -1.213808e-03 -8.508215e-04 1.362703e-02 6.208714e-06 4.595309e-06 -7.017800e-05 5.488412e-06 3.778580e-06 -6.338926e-05 -7.286514e-05 -1.218531e-04 1.202908e-04 4.915801e-05 1.056644e-04 1.453929e-04 > Normal mode(mw): 29 1.422114e-02 3.121179e+03 1.625208e-02 -2.921969e-01 -1.653104e-02 1.211082e-02 -1.339164e-02 3.039889e-04 -3.040283e-01 7.100867e-01 1.639552e-02 9.449026e-02 1.350485e-01 3.568961e-01 1.547063e-01 1.763300e-01 -3.153340e-01 -3.489821e-03 -1.581765e-02 1.714247e-02 -2.809256e-04 -1.366623e-02 -1.945015e-02 -4.227633e-02 7.011669e-02 5.264601e-04 6.612725e-04 -1.331789e-03 -2.210250e-05 5.063361e-04 1.150415e-04 4.766977e-05 -2.872177e-04 -4.307005e-04 6.134826e-04 -1.691435e-04 -3.487893e-04 -7.032001e-04 > Normal mode(mw): 30 1.428079e-02 3.134271e+03 1.585602e-02 1.085860e-02 -1.769169e-01 2.100355e-02 1.440872e-02 -2.343206e-01 2.403393e-03 1.713797e-03 -2.705445e-02 9.873220e-02 1.800705e-01 3.275040e-01 -1.531945e-01 -2.174268e-01 2.804272e-01 -2.417995e-01 -3.010838e-01 3.964979e-01 1.644344e-01 2.479948e-01 4.666407e-01 2.173187e-03 1.506328e-03 -2.431029e-02 -1.605935e-05 -1.131033e-05 1.802858e-04 3.424528e-07 1.035353e-07 -1.945559e-06 1.198130e-04 2.290977e-04 -2.481172e-04 -7.158575e-05 -1.960269e-04 -2.915132e-04 > Normal mode(mw): 31 1.461951e-02 3.208612e+03 -1.534484e-02 -1.864822e-02 -2.523833e-03 -1.484900e-01 -1.202171e-01 -2.070583e-02 4.611262e-03 -2.340964e-02 -1.030773e-03 1.860542e-02 3.202572e-02 6.884548e-02 3.015371e-02 3.994641e-02 -6.004328e-02 2.697895e-01 3.448588e-01 -5.081472e-01 1.717400e-01 2.775941e-01 5.860136e-01 7.763544e-02 -2.090386e-01 -5.896350e-03 -1.525923e-03 4.246318e-03 1.245433e-04 -2.683590e-03 -5.919358e-05 -2.454545e-04 9.105685e-04 9.680965e-04 -1.638208e-03 5.958485e-04 7.523550e-04 1.878207e-03 > Normal mode(mw): 32 1.469623e-02 3.225448e+03 -1.455866e-01 -4.086929e-03 -1.329763e-02 1.744276e-02 1.037431e-02 2.202071e-03 2.005359e-01 -5.405415e-01 -1.523984e-02 1.082442e-01 2.487165e-01 4.938386e-01 1.913014e-01 3.057127e-01 -4.329079e-01 -2.791106e-02 -3.572305e-02 5.193371e-02 -1.788018e-02 -2.884172e-02 -6.001084e-02 -1.288568e-02 3.115120e-02 7.606837e-04 3.103411e-04 -8.423243e-04 -2.427038e-05 3.935803e-04 7.906917e-05 4.252380e-05 -1.304925e-04 -1.698105e-04 2.398908e-04 -8.420032e-05 -1.385275e-04 -2.774161e-04 > Normal mode(mw): 33 1.660682e-02 3.644775e+03 -1.060121e-05 -9.185516e-05 -5.125387e-06 7.209968e-05 -6.335202e-05 2.479197e-06 -8.635815e-06 1.243634e-04 6.437726e-06 4.660933e-05 -6.059675e-05 3.076605e-05 5.235655e-05 -5.647842e-05 -3.033202e-05 1.448398e-06 2.108043e-04 -1.642633e-04 -3.087730e-05 1.770246e-04 1.777519e-04 -2.464977e-03 -1.002918e-03 -2.155698e-04 -2.588738e-01 -9.731182e-02 -2.224175e-02 6.002474e-01 4.986689e-01 8.520423e-02 2.234745e-01 -4.887055e-02 -3.376850e-01 1.436020e-01 -8.585706e-02 3.353090e-01 > Normal mode(mw): 34 1.661201e-02 3.645914e+03 4.686117e-06 1.107404e-06 -5.977930e-05 2.089877e-06 -1.862551e-06 4.865386e-06 -1.605121e-06 2.720942e-06 1.511663e-05 5.353966e-06 3.823883e-06 2.825340e-05 -7.365863e-06 -1.029104e-05 2.473862e-05 -4.542513e-05 -2.595421e-04 1.303864e-04 1.698101e-05 2.508998e-04 1.764214e-04 1.774960e-04 1.410995e-04 -2.680674e-03 1.831003e-02 1.456969e-02 -2.764734e-01 1.907005e-02 1.520738e-02 -4.595167e-02 -4.390844e-01 5.494550e-02 5.012969e-01 3.516113e-01 -1.245884e-01 5.779581e-01 > Normal mode(mw): 35 1.739745e-02 3.818298e+03 2.131790e-06 1.469023e-04 9.206194e-06 -9.512386e-04 1.475036e-03 5.466454e-06 -2.559069e-05 -1.056926e-05 -2.983751e-06 -7.676834e-05 -4.542122e-05 -3.789910e-05 -8.180604e-05 -4.884439e-05 1.794681e-05 3.001668e-04 5.528142e-04 -5.730511e-04 1.878608e-04 4.758075e-04 6.800562e-04 4.986639e-03 -1.165776e-02 -2.702418e-04 4.501957e-02 -1.164633e-01 -3.139323e-03 4.554631e-01 3.365805e-01 6.118582e-02 -3.552949e-01 2.215717e-02 4.508044e-01 -2.700754e-01 8.060702e-02 -5.003692e-01 MPI processes: 2 MKL_NUM_THREADS:4 OMP_NUM_THREADS:2 command: mpirun -np 2 ../src/molds c2h6-nh3-cluster_pm3d_freq.in > temp.dat command: diff c2h6-nh3-cluster_pm3d_freq.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] > -------------------------------------------------------------------------- > A deprecated MCA variable value was specified in the environment or > on the command line. Deprecated MCA variables should be avoided; > they may disappear in future releases. > Deprecated variable: orte_rsh_agent > New variable: plm_rsh_agent > -------------------------------------------------------------------------- > --------------------------------------------------- ----------- Test of limitation of Heap ---------- --------------------------------------------------- >>> C2H6 <<< MPI processes: 1 MKL_NUM_THREADS:1 OMP_NUM_THREADS:1 command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force_heap_limit.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1] < ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a] < ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a] < ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1] < ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72] < ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c] < ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094] < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] > ../src/molds() [0x10019544] > ../src/molds() [0x100199e4] > ../src/molds() [0x1002310c] > ../src/molds() [0x10050264] > ../src/molds() [0x100505e0] > ../src/molds() [0x1006857c] > ../src/molds() [0x100b8204] > ../src/molds() [0x100b8554] > ../src/molds() [0x100b7c34] > ../src/molds() [0x100bdb08] > ../src/molds() [0x100d58c4] > ../src/molds() [0x100d6850] > ../src/molds() [0x10014398] > /lib/powerpc-linux-gnu/libc.so.6(+0x218d4) [0xedbc8d4] > /lib/powerpc-linux-gnu/libc.so.6(__libc_start_main+0xdc) [0xedbcadc] MPI processes: 1 MKL_NUM_THREADS:2 OMP_NUM_THREADS:2 command: ../src/molds < c2h6_mndo_directCIS_singlet_force_heap_limit.in > temp.dat command: diff c2h6_mndo_directCIS_singlet_force_heap_limit.dat temp.dat | gawk '{if(($2!="SCF")&&($3!="iter")){print $0}}' | gawk '{if(($4!="time:")){print $0}}' | gawk '{if(($3!="Elapsed")){print $0}}' | gawk '{if(($2!="Elapsed")){print $0}}' | gawk '{if(($3!="Welcome")){print $0}}' | gawk '{if(($7!="residual")){print $0}}' | gawk '{if(($3!="mode(nmw):") ){print $0}}' | gawk '{if( !(($3=="mode(mw):")&&($4<6)) ){print $0}}' | gawk '{if(($3!="Heap:")){print $0}}' | egrep -v ^[-+]{3} | egrep ^[\<\>] < ./molds(_ZN10MolDS_base14MolDSException12GetBacktraceEi+0x61) [0x4a3cc1] < ./molds(_ZN10MolDS_base14MolDSExceptionC1ESs+0xb2) [0x4a2d4a] < ./molds(_ZNK10MolDS_base13MallocerFreer14CheckLimitHeapEd+0x2e5) [0x4b2dcf] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPT_m+0x58) [0x4b942c] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPT_mm+0xc1) [0x4b8fdd] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPT_mmm+0xda) [0x51822e] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPT_mmmm+0xf3) [0x517ba7] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPT_mmmmm+0x102) [0x58bba2] < ./molds(_ZNK10MolDS_base13MallocerFreer6MallocIdEEvPPPPPPPT_mmmmmm+0x10e) [0x58b47a] < ./molds(_ZN10MolDS_mndo4Mndo11SetMoleculeEPN10MolDS_base8MoleculeE+0xc1) [0x58dba1] < ./molds(_ZN8MolDS_md2MD4DoMDEv+0x14c) [0x5d2c72] < ./molds(_ZNK10MolDS_base5MolDS4DoMDEPNS_8MoleculeEPb+0x16e) [0x5f0c8c] < ./molds(_ZN10MolDS_base5MolDS3RunEiPPc+0x394) [0x5f0094] < ./molds(main+0x6e2) [0x5f2ff6] < /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xed) [0x7f234416d76d] < ./molds() [0x48f4f9] > ../src/molds() [0x10019544] > ../src/molds() [0x100199e4] > ../src/molds() [0x1002310c] > ../src/molds() [0x10050264] > ../src/molds() [0x100505e0] > ../src/molds() [0x1006857c] > ../src/molds() [0x100b8204] > ../src/molds() [0x100b8554] > ../src/molds() [0x100b7c34] > ../src/molds() [0x100bdb08] > ../src/molds() [0x100d58c4] > ../src/molds() [0x100d6850] > ../src/molds() [0x10014398] > /lib/powerpc-linux-gnu/libc.so.6(+0x218d4) [0xedbc8d4] > /lib/powerpc-linux-gnu/libc.so.6(__libc_start_main+0xdc) [0xedbcadc] make[1]: Leaving directory '/«PKGBUILDDIR»' fakeroot debian/rules binary-arch dh binary-arch dh_testroot -a dh_prep -a dh_auto_install -a dh_install -a dh_installdocs -a dh_installchangelogs -a dh_installexamples -a dh_lintian -a dh_perl -a dh_link -a dh_strip_nondeterminism -a dh_compress -a dh_fixperms -a dh_strip -a dh_strip debug symbol extraction: enabling -a due to Build-Debug-Symbols: yes in /CurrentlyBuilding dh_strip debug symbol extraction: all non-arch-all packages for this build platform powerpc: molds dh_strip debug symbol extraction: packages to act on: molds dh_strip debug symbol extraction: ignored packages: dpkg-gencontrol: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-gencontrol: warning: File::FcntlLock not available; using flock which is not NFS-safe /usr/bin/pkg_create_dbgsym: deferring build of .ddeb to dh_gencontrol dh_makeshlibs -a dh_shlibdeps -a dh_installdeb -a dh_gencontrol -a dpkg-gencontrol: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-gencontrol: warning: File::FcntlLock not available; using flock which is not NFS-safe dh_gencontrol debug symbol wrapper: all non-arch-all packages for this build platform powerpc: molds dh_gencontrol debug symbol wrapper: packages to act on: molds dh_gencontrol debug symbol wrapper: ignored packages: dh_gencontrol debug symbol wrapper: processing package molds (pkgdir debian/molds, ddeb package dir debian/molds-dbgsym) dh_gencontrol debug symbol wrapper: building molds-dbgsym_0.3.1-1build5_powerpc.ddeb dpkg-deb: building package 'molds-dbgsym' in '../molds-dbgsym_0.3.1-1build5_powerpc.ddeb'. dh_gencontrol debug symbol wrapper: dpkg-distaddfile molds-dbgsym_0.3.1-1build5_powerpc.ddeb science extra dpkg-distaddfile: warning: File::FcntlLock not available; using flock which is not NFS-safe dh_md5sums -a dh_builddeb -a INFO: pkgstriptranslations version 130 pkgstriptranslations: processing molds (in debian/molds); do_strip: , oemstrip: pkgmaintainermangler: Maintainer field overridden to "Ubuntu Developers " pkgstripfiles: processing control file: debian/molds/DEBIAN/control, package molds, directory debian/molds pkgstripfiles: Truncating usr/share/doc/molds/changelog.Debian.gz to topmost ten records pkgstripfiles: Running PNG optimization (using 8 cpus) for package molds ... pkgstripfiles: No PNG files. dpkg-deb: building package 'molds' in '../molds_0.3.1-1build5_powerpc.deb'. dpkg-genchanges --build=any -mLaunchpad Build Daemon >../molds_0.3.1-1build5_powerpc.changes dpkg-genchanges: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-genchanges: info: binary-only arch-specific upload (source code and arch-indep packages not included) dpkg-source --after-build molds-0.3.1 dpkg-source: warning: unknown information field 'Dm-Upload-Allowed' in input data in general section of control info file dpkg-buildpackage: info: binary-only upload (no source included) ──────────────────────────────────────────────────────────────────────────────── Build finished at 20160804-1208 Finished ──────── I: Built successfully ┌──────────────────────────────────────────────────────────────────────────────┐ │ Post Build Chroot │ └──────────────────────────────────────────────────────────────────────────────┘ ┌──────────────────────────────────────────────────────────────────────────────┐ │ Changes │ └──────────────────────────────────────────────────────────────────────────────┘ molds_0.3.1-1build5_powerpc.changes: ──────────────────────────────────── Format: 1.8 Date: Thu, 04 Aug 2016 08:26:10 +0000 Source: molds Binary: molds Architecture: powerpc Version: 0.3.1-1build5 Distribution: yakkety-proposed Urgency: medium Maintainer: Launchpad Build Daemon Changed-By: Matthias Klose Description: molds - Semi-empirical electronic structure and molecular dynamics Changes: molds (0.3.1-1build5) yakkety; urgency=medium . * No-change rebuild for boost soname change. Checksums-Sha1: 938b2a2bbf6e588adb96f1241d7a5697e9aac304 3776802 molds-dbgsym_0.3.1-1build5_powerpc.ddeb 0836d883d0256a61ac04272669ab36c2b3e077c4 344882 molds_0.3.1-1build5_powerpc.deb Checksums-Sha256: e691d43ff7ca85740e81817d789bb8c984866d548600f8c5dc92d010f67d85d0 3776802 molds-dbgsym_0.3.1-1build5_powerpc.ddeb 69fa895ea58f47395d2c911828d005fb18c30a34bff2e913cf9508acea7df08c 344882 molds_0.3.1-1build5_powerpc.deb Files: e58d92e5a1fed6db40fc926f08453666 3776802 science extra molds-dbgsym_0.3.1-1build5_powerpc.ddeb 28569ac8824a91b44b13ddda33e020d6 344882 science optional molds_0.3.1-1build5_powerpc.deb ┌──────────────────────────────────────────────────────────────────────────────┐ │ Package contents │ └──────────────────────────────────────────────────────────────────────────────┘ molds_0.3.1-1build5_powerpc.deb ─────────────────────────────── new debian package, version 2.0. size 344882 bytes: control archive=1521 bytes. 1210 bytes, 26 lines control 1811 bytes, 22 lines md5sums Package: molds Version: 0.3.1-1build5 Architecture: powerpc Maintainer: Ubuntu Developers Original-Maintainer: Debichem Team Installed-Size: 1390 Depends: libboost-mpi1.61.0, libboost-serialization1.61.0, libboost-system1.61.0, libboost-thread1.61.0, libc6 (>= 2.4), libgcc1 (>= 1:4.1), libgomp1 (>= 4.9), liblapacke, libopenblas-base, libopenmpi1.10, libstdc++6 (>= 5.2) Section: science Priority: optional Homepage: http://en.sourceforge.jp/projects/molds/ Description: Semi-empirical electronic structure and molecular dynamics MolDS is a semi-empirical electronic structure and molecular dynamics package. . Features includes: . * Semi-Empirical methods CNDO2, INDO, ZINDO/S, MNDO, AM1 and PM3 * Excited States via Single Configuration Interaction (CIS) * Dispersion corrections to AM1 (AM1-D) and PM3 (PM3-D) * Pairwise Distance Directed Gaussian (PDDG) correction to PM3 (PM3/PDDG) * Single-Point, geometry optimization, Molecular Dynamics (MD), Monte-Carlo (MC) and Polymer Molecular Dynamics (RPMD) type of calculations . MolDS currently ships parameters for the elements H, C, N, O, and S. drwxr-xr-x root/root 0 2016-08-04 04:26 ./ drwxr-xr-x root/root 0 2016-08-04 04:26 ./usr/ drwxr-xr-x root/root 0 2016-08-04 04:26 ./usr/bin/ lrwxrwxrwx root/root 0 2016-08-04 04:26 ./usr/bin/MolDS.out -> molds -rwxr-xr-x root/root 1380016 2016-08-04 04:26 ./usr/bin/molds drwxr-xr-x root/root 0 2016-08-04 04:26 ./usr/share/ drwxr-xr-x root/root 0 2016-08-04 04:26 ./usr/share/doc/ drwxr-xr-x root/root 0 2016-08-04 04:26 ./usr/share/doc/molds/ -rw-r--r-- root/root 7664 2014-10-26 13:18 ./usr/share/doc/molds/README.txt.gz -rw-r--r-- root/root 1434 2016-08-04 04:26 ./usr/share/doc/molds/changelog.Debian.gz -rw-r--r-- root/root 2280 2014-09-14 09:39 ./usr/share/doc/molds/copyright drwxr-xr-x root/root 0 2016-08-04 04:26 ./usr/share/doc/molds/examples/ -rw-r--r-- root/root 518 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_am1.in -rw-r--r-- root/root 544 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_am1_davidsonCIS_singlet.in -rw-r--r-- root/root 493 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_am1_directCIS_singlet.in -rw-r--r-- root/root 521 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_cndo2.in -rw-r--r-- root/root 520 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_indo.in -rw-r--r-- root/root 519 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_mndo.in -rw-r--r-- root/root 545 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_mndo_davidsonCIS_singlet.in -rw-r--r-- root/root 494 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_mndo_directCIS_singlet.in -rw-r--r-- root/root 518 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_pm3.in -rw-r--r-- root/root 544 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_pm3_davidsonCIS_singlet.in -rw-r--r-- root/root 493 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_pm3_directCIS_singlet.in -rw-r--r-- root/root 548 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_zindos_davidsonCIS_singlet.in -rw-r--r-- root/root 497 2014-10-26 13:18 ./usr/share/doc/molds/examples/ch4_zindos_directCIS_singlet.in -rw-r--r-- root/root 390 2014-10-26 13:18 ./usr/share/doc/molds/examples/h2o_zindos_directCIS_singlet.in -rw-r--r-- root/root 320 2014-10-26 13:18 ./usr/share/doc/molds/examples/h2s_cndo2.in -rw-r--r-- root/root 445 2014-10-26 13:18 ./usr/share/doc/molds/examples/h2s_zindos_davidsonCIS_singlet.in -rw-r--r-- root/root 394 2014-10-26 13:18 ./usr/share/doc/molds/examples/h2s_zindos_directCIS_singlet.in drwxr-xr-x root/root 0 2016-08-04 04:26 ./usr/share/lintian/ drwxr-xr-x root/root 0 2016-08-04 04:26 ./usr/share/lintian/overrides/ -rw-r--r-- root/root 133 2014-09-14 09:39 ./usr/share/lintian/overrides/molds ┌──────────────────────────────────────────────────────────────────────────────┐ │ Post Build │ └──────────────────────────────────────────────────────────────────────────────┘ ┌──────────────────────────────────────────────────────────────────────────────┐ │ Cleanup │ └──────────────────────────────────────────────────────────────────────────────┘ Not removing build depends: as requested Keeping session: ┌──────────────────────────────────────────────────────────────────────────────┐ │ Summary │ └──────────────────────────────────────────────────────────────────────────────┘ Build Architecture: powerpc Build-Space: 91368 Build-Time: 360 Distribution: yakkety-proposed Host Architecture: powerpc Install-Time: 93 Job: molds_0.3.1-1build5.dsc Machine Architecture: powerpc Package: molds Package-Time: 455 Source-Version: 0.3.1-1build5 Space: 91368 Status: successful Version: 0.3.1-1build5 ──────────────────────────────────────────────────────────────────────────────── Finished at 20160804-1208 Build needed 00:07:35, 91368k disc space RUN: /usr/share/launchpad-buildd/slavebin/scan-for-processes ['scan-for-processes', 'PACKAGEBUILD-10560678'] Scanning for processes to kill in build /home/buildd/build-PACKAGEBUILD-10560678/chroot-autobuild... RUN: /usr/share/launchpad-buildd/slavebin/umount-chroot ['umount-chroot', 'PACKAGEBUILD-10560678'] Unmounting chroot for build PACKAGEBUILD-10560678... RUN: /usr/share/launchpad-buildd/slavebin/remove-build ['remove-build', 'PACKAGEBUILD-10560678'] Removing build PACKAGEBUILD-10560678