From 716edad040b11f6f787190d4b8ad6017f60c5574 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 6 Nov 2025 10:32:58 -0800 Subject: [PATCH] replaced p2ta-vem with p2ta-vem-ri [ci skip] --- QA/doqmtests.mpi | 2 +- QA/tests/p2ta-vem-ri/p2ta-vem-ri.out | 31280 +++++++++++++++++++++++++ 2 files changed, 31281 insertions(+), 1 deletion(-) create mode 100644 QA/tests/p2ta-vem-ri/p2ta-vem-ri.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 7ea8c2c4ae..48b4a13419 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -751,7 +751,7 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np H2COWat_VEMExc_CISHF let "myexit+=$?" -./runtests.mpi.unix procs $np p2ta-vem +./runtests.mpi.unix procs $np p2ta-vem-ri let "myexit+=$?" ./runtests.mpi.unix procs $np bsse_sodft let "myexit+=$?" diff --git a/QA/tests/p2ta-vem-ri/p2ta-vem-ri.out b/QA/tests/p2ta-vem-ri/p2ta-vem-ri.out new file mode 100644 index 0000000000..45a21fa37c --- /dev/null +++ b/QA/tests/p2ta-vem-ri/p2ta-vem-ri.out @@ -0,0 +1,31280 @@ + argument 1 = p2ta-vem-ri.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== +# COSMO-VEM solvation results: +# excitation spectrum data: GS = initial state, ES = final state +# iteration #3 +# (1) GS equilibrium total free energy = -2419.3240621130 +# (2) GS polarization free energy = -0.0469479928 ( -1.2775 eV) +# (3) GSRF ES total free energy = -2419.2518703361 +# (4) GSRF ES polarization free energy = -0.0462179669 ( -1.2577 eV) +# (5) GSRF excitation energy (3) - (1) = 0.0721917769 ( 1.9644 eV) +# (6) VEM ES total free energy = -2419.2519518530 +# (7) VEM ES polarization free energy = -0.0462461370 ( -1.2584 eV) +# (8) fast polarization component of (7) = -0.0237342086 ( -0.6458 eV) +# (9) 1/2 * delV * delQdyn term = -0.0000281700 ( -0.0008 eV) +# (10) VEM vertical excitation energy (6) - (1) = 0.0721102600 ( 1.9622 eV) +# +echo +title "p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting" + +start + + +geometry units angstrom +symmetry d2h + H -12.77626055 -1.35417648 0.00000000 + H -12.77626055 1.35417648 0.00000000 + C -11.92733377 -0.67419001 0.00000000 + C -11.92733377 0.67419001 0.00000000 + H -10.91550612 -3.16929606 0.00000000 + H -10.91550612 3.16929606 0.00000000 + C -10.53054773 -1.07949669 0.00000000 + C -10.53054773 1.07949669 0.00000000 + C -10.12799741 -2.41457338 0.00000000 + C -10.12799741 2.41457338 0.00000000 + N -9.70458289 0.00000000 0.00000000 + H -9.05535648 -5.10630304 0.00000000 + H -9.05535648 5.10630304 0.00000000 + C -8.82495359 -2.88813257 0.00000000 + C -8.82495359 2.88813257 0.00000000 + C -8.38692961 -4.24920097 0.00000000 + C -8.38692961 4.24920097 0.00000000 + H -7.70650435 -1.08831220 0.00000000 + H -7.70650435 1.08831220 0.00000000 + N -7.69744258 -2.10961304 0.00000000 + N -7.69744258 2.10961304 0.00000000 + C -7.02157966 -4.25203838 0.00000000 + C -7.02157966 4.25203838 0.00000000 + C -6.57821439 -2.89244519 0.00000000 + C -6.57821439 2.89244519 0.00000000 + H -6.35505884 -5.11038077 0.00000000 + H -6.35505884 5.11038077 0.00000000 + N -5.65839959 0.00000000 0.00000000 + C -5.26649554 -2.42970347 0.00000000 + C -5.26649554 2.42970347 0.00000000 + C -4.86446289 -1.10528304 0.00000000 + C -4.86446289 1.10528304 0.00000000 + H -4.46838689 -3.17297996 0.00000000 + H -4.46838689 3.17297996 0.00000000 + C -3.45147343 -0.71676164 0.00000000 + C -3.45147343 0.71676164 0.00000000 + N -2.38151207 -1.44748897 0.00000000 + N -2.38151207 1.44748897 0.00000000 + C -1.21080050 -0.71887652 0.00000000 + C -1.21080050 0.71887652 0.00000000 + H 0.00000000 -2.49209217 0.00000000 + C 0.00000000 -1.40280773 0.00000000 + C 0.00000000 1.40280773 0.00000000 + H 0.00000000 2.49209217 0.00000000 + C 1.21080050 -0.71887652 0.00000000 + C 1.21080050 0.71887652 0.00000000 + N 2.38151207 -1.44748897 0.00000000 + N 2.38151207 1.44748897 0.00000000 + C 3.45147343 -0.71676164 0.00000000 + C 3.45147343 0.71676164 0.00000000 + H 4.46838689 -3.17297996 0.00000000 + H 4.46838689 3.17297996 0.00000000 + C 4.86446289 -1.10528304 0.00000000 + C 4.86446289 1.10528304 0.00000000 + C 5.26649554 -2.42970347 0.00000000 + C 5.26649554 2.42970347 0.00000000 + N 5.65839959 0.00000000 0.00000000 + H 6.35505884 -5.11038077 0.00000000 + H 6.35505884 5.11038077 0.00000000 + C 6.57821439 -2.89244519 0.00000000 + C 6.57821439 2.89244519 0.00000000 + C 7.02157966 -4.25203838 0.00000000 + C 7.02157966 4.25203838 0.00000000 + N 7.69744258 -2.10961304 0.00000000 + N 7.69744258 2.10961304 0.00000000 + H 7.70650435 -1.08831220 0.00000000 + H 7.70650435 1.08831220 0.00000000 + C 8.38692961 -4.24920097 0.00000000 + C 8.38692961 4.24920097 0.00000000 + C 8.82495359 -2.88813257 0.00000000 + C 8.82495359 2.88813257 0.00000000 + H 9.05535648 -5.10630304 0.00000000 + H 9.05535648 5.10630304 0.00000000 + N 9.70458289 0.00000000 0.00000000 + C 10.12799741 -2.41457338 0.00000000 + C 10.12799741 2.41457338 0.00000000 + C 10.53054773 -1.07949669 0.00000000 + C 10.53054773 1.07949669 0.00000000 + H 10.91550612 -3.16929606 0.00000000 + H 10.91550612 3.16929606 0.00000000 + C 11.92733377 -0.67419001 0.00000000 + C 11.92733377 0.67419001 0.00000000 + H 12.77626055 -1.35417648 0.00000000 + H 12.77626055 1.35417648 0.00000000 +end + +basis "ao basis" spherical + * library 6-31G* +END + +basis "cd basis" spherical +* library "Weigend Coulomb Fitting" +end + +driver + maxiter 100 + xyz p2ta-opt +end + +dft + maxiter 100 + xc xcamb88 1.00 lyp 1.0 hfexch 1.00 + cam 0.33 cam_alpha 0.0 cam_beta 1.0 + direct +end + +cosmo + do_cosmo_vem 1 + solvent dmso +end + +tddft + nroots 5 + algorithm 1 + notriplet + target 1 + civecs + grad + root 1 + solve_thresh 1d-05 + end +end +task tddft gradient +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.3.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2025 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = s2.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Wed Nov 5 22:09:13 2025 + + compiled = Tue_Nov_04_18:12:43_2025 + source = /nwchem + nwchem branch = 7.3.0 + nwchem revision = v7.2.0-beta1-1702-g950c1bab61 + ga revision = 5.9.2 + use scalapack = T + input = p2ta-vem-ri.nw + prefix = p2ta-vem-ri. + data base = ./p2ta-vem-ri.db + status = startup + nproc = 70 + time left = -1s + + + + Memory information + ------------------ + + heap = 142686849 doubles = 1088.6 Mbytes + stack = 142686853 doubles = 1088.6 Mbytes + global = 81535345 doubles = 622.1 Mbytes (distinct from heap & stack) + total = 366909047 doubles = 2799.3 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /big_scratch + + + + + NWChem Input Module + ------------------- + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting + --------------------------------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 H 1.0000 -12.77626055 -1.35417648 0.00000000 + 2 H 1.0000 -12.77626055 1.35417648 0.00000000 + 3 C 6.0000 -11.92733377 -0.67419001 0.00000000 + 4 C 6.0000 -11.92733377 0.67419001 0.00000000 + 5 H 1.0000 -10.91550612 -3.16929606 0.00000000 + 6 H 1.0000 -10.91550612 3.16929606 0.00000000 + 7 C 6.0000 -10.53054773 -1.07949669 0.00000000 + 8 C 6.0000 -10.53054773 1.07949669 0.00000000 + 9 C 6.0000 -10.12799741 -2.41457338 0.00000000 + 10 C 6.0000 -10.12799741 2.41457338 0.00000000 + 11 N 7.0000 -9.70458289 0.00000000 0.00000000 + 12 H 1.0000 -9.05535648 -5.10630304 0.00000000 + 13 H 1.0000 -9.05535648 5.10630304 0.00000000 + 14 C 6.0000 -8.82495359 -2.88813257 0.00000000 + 15 C 6.0000 -8.82495359 2.88813257 0.00000000 + 16 C 6.0000 -8.38692961 -4.24920097 0.00000000 + 17 C 6.0000 -8.38692961 4.24920097 0.00000000 + 18 H 1.0000 -7.70650435 -1.08831220 0.00000000 + 19 H 1.0000 -7.70650435 1.08831220 0.00000000 + 20 N 7.0000 -7.69744258 -2.10961304 0.00000000 + 21 N 7.0000 -7.69744258 2.10961304 0.00000000 + 22 C 6.0000 -7.02157966 -4.25203838 0.00000000 + 23 C 6.0000 -7.02157966 4.25203838 0.00000000 + 24 C 6.0000 -6.57821439 -2.89244519 0.00000000 + 25 C 6.0000 -6.57821439 2.89244519 0.00000000 + 26 H 1.0000 -6.35505884 -5.11038077 0.00000000 + 27 H 1.0000 -6.35505884 5.11038077 0.00000000 + 28 N 7.0000 -5.65839959 0.00000000 0.00000000 + 29 C 6.0000 -5.26649554 -2.42970347 0.00000000 + 30 C 6.0000 -5.26649554 2.42970347 0.00000000 + 31 C 6.0000 -4.86446289 -1.10528304 0.00000000 + 32 C 6.0000 -4.86446289 1.10528304 0.00000000 + 33 H 1.0000 -4.46838689 -3.17297996 0.00000000 + 34 H 1.0000 -4.46838689 3.17297996 0.00000000 + 35 C 6.0000 -3.45147343 -0.71676164 0.00000000 + 36 C 6.0000 -3.45147343 0.71676164 0.00000000 + 37 N 7.0000 -2.38151207 -1.44748897 0.00000000 + 38 N 7.0000 -2.38151207 1.44748897 0.00000000 + 39 C 6.0000 -1.21080050 -0.71887652 0.00000000 + 40 C 6.0000 -1.21080050 0.71887652 0.00000000 + 41 H 1.0000 0.00000000 -2.49209217 0.00000000 + 42 C 6.0000 0.00000000 -1.40280773 0.00000000 + 43 C 6.0000 0.00000000 1.40280773 0.00000000 + 44 H 1.0000 0.00000000 2.49209217 0.00000000 + 45 C 6.0000 1.21080050 -0.71887652 0.00000000 + 46 C 6.0000 1.21080050 0.71887652 0.00000000 + 47 N 7.0000 2.38151207 -1.44748897 0.00000000 + 48 N 7.0000 2.38151207 1.44748897 0.00000000 + 49 C 6.0000 3.45147343 -0.71676164 0.00000000 + 50 C 6.0000 3.45147343 0.71676164 0.00000000 + 51 H 1.0000 4.46838689 -3.17297996 0.00000000 + 52 H 1.0000 4.46838689 3.17297996 0.00000000 + 53 C 6.0000 4.86446289 -1.10528304 0.00000000 + 54 C 6.0000 4.86446289 1.10528304 0.00000000 + 55 C 6.0000 5.26649554 -2.42970347 0.00000000 + 56 C 6.0000 5.26649554 2.42970347 0.00000000 + 57 N 7.0000 5.65839959 0.00000000 0.00000000 + 58 H 1.0000 6.35505884 -5.11038077 0.00000000 + 59 H 1.0000 6.35505884 5.11038077 0.00000000 + 60 C 6.0000 6.57821439 -2.89244519 0.00000000 + 61 C 6.0000 6.57821439 2.89244519 0.00000000 + 62 C 6.0000 7.02157966 -4.25203838 0.00000000 + 63 C 6.0000 7.02157966 4.25203838 0.00000000 + 64 N 7.0000 7.69744258 -2.10961304 0.00000000 + 65 N 7.0000 7.69744258 2.10961304 0.00000000 + 66 H 1.0000 7.70650435 -1.08831220 0.00000000 + 67 H 1.0000 7.70650435 1.08831220 0.00000000 + 68 C 6.0000 8.38692961 -4.24920097 0.00000000 + 69 C 6.0000 8.38692961 4.24920097 0.00000000 + 70 C 6.0000 8.82495359 -2.88813257 0.00000000 + 71 C 6.0000 8.82495359 2.88813257 0.00000000 + 72 H 1.0000 9.05535648 -5.10630304 0.00000000 + 73 H 1.0000 9.05535648 5.10630304 0.00000000 + 74 N 7.0000 9.70458289 0.00000000 0.00000000 + 75 C 6.0000 10.12799741 -2.41457338 0.00000000 + 76 C 6.0000 10.12799741 2.41457338 0.00000000 + 77 C 6.0000 10.53054773 -1.07949669 0.00000000 + 78 C 6.0000 10.53054773 1.07949669 0.00000000 + 79 H 1.0000 10.91550612 -3.16929606 0.00000000 + 80 H 1.0000 10.91550612 3.16929606 0.00000000 + 81 C 6.0000 11.92733377 -0.67419001 0.00000000 + 82 C 6.0000 11.92733377 0.67419001 0.00000000 + 83 H 1.0000 12.77626055 -1.35417648 0.00000000 + 84 H 1.0000 12.77626055 1.35417648 0.00000000 + + Atomic Mass + ----------- + + H 1.007825 + C 12.000000 + N 14.003070 + + + Effective nuclear repulsion energy (a.u.) 6581.2798999573 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D2h + Group number 26 + Group order 8 + No. of unique centers 23 + + Symmetry unique atoms + + 1 3 5 7 9 11 12 14 16 18 20 22 24 26 28 + 29 31 33 35 37 39 41 42 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.08768 + 2 Stretch 2 4 1.08768 + 3 Stretch 3 4 1.34838 + 4 Stretch 3 7 1.45440 + 5 Stretch 4 8 1.45440 + 6 Stretch 5 9 1.09077 + 7 Stretch 6 10 1.09077 + 8 Stretch 7 9 1.39444 + 9 Stretch 7 11 1.35924 + 10 Stretch 8 10 1.39444 + 11 Stretch 8 11 1.35924 + 12 Stretch 9 14 1.38643 + 13 Stretch 10 15 1.38643 + 14 Stretch 12 16 1.08693 + 15 Stretch 13 17 1.08693 + 16 Stretch 14 16 1.42982 + 17 Stretch 14 20 1.37017 + 18 Stretch 15 17 1.42982 + 19 Stretch 15 21 1.37017 + 20 Stretch 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0.00000000 + C 8.38692961 -4.24920097 0.00000000 + C 8.38692961 4.24920097 0.00000000 + C 8.82495359 -2.88813257 0.00000000 + C 8.82495359 2.88813257 0.00000000 + H 9.05535648 -5.10630304 0.00000000 + H 9.05535648 5.10630304 0.00000000 + N 9.70458289 0.00000000 0.00000000 + C 10.12799741 -2.41457338 0.00000000 + C 10.12799741 2.41457338 0.00000000 + C 10.53054773 -1.07949669 0.00000000 + C 10.53054773 1.07949669 0.00000000 + H 10.91550612 -3.16929606 0.00000000 + H 10.91550612 3.16929606 0.00000000 + C 11.92733377 -0.67419001 0.00000000 + C 11.92733377 0.67419001 0.00000000 + H 12.77626055 -1.35417648 0.00000000 + H 12.77626055 1.35417648 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 H | 2.05543 | 1.08768 + 4 C | 2 H | 2.05543 | 1.08768 + 4 C | 3 C | 2.54807 | 1.34838 + 7 C | 3 C | 2.74842 | 1.45440 + 8 C | 4 C | 2.74842 | 1.45440 + 9 C | 5 H | 2.06125 | 1.09077 + 9 C | 7 C | 2.63512 | 1.39444 + 10 C | 6 H | 2.06125 | 1.09077 + 10 C | 8 C | 2.63512 | 1.39444 + 11 N | 7 C | 2.56859 | 1.35924 + 11 N | 8 C | 2.56859 | 1.35924 + 14 C | 9 C | 2.61997 | 1.38643 + 15 C | 10 C | 2.61997 | 1.38643 + 16 C | 12 H | 2.05400 | 1.08693 + 16 C | 14 C | 2.70196 | 1.42982 + 17 C | 13 H | 2.05400 | 1.08693 + 17 C | 15 C | 2.70196 | 1.42982 + 20 N | 14 C | 2.58925 | 1.37017 + 20 N | 18 H | 1.93005 | 1.02134 + 21 N | 15 C | 2.58925 | 1.37017 + 21 N | 19 H | 1.93005 | 1.02134 + 22 C | 16 C | 2.58014 | 1.36535 + 23 C | 17 C | 2.58014 | 1.36535 + 24 C | 20 N | 2.58105 | 1.36583 + 24 C | 22 C | 2.70242 | 1.43006 + 25 C | 21 N | 2.58105 | 1.36583 + 25 C | 23 C | 2.70242 | 1.43006 + 26 H | 22 C | 2.05364 | 1.08674 + 27 H | 23 C | 2.05364 | 1.08674 + 29 C | 24 C | 2.62851 | 1.39095 + 30 C | 25 C | 2.62851 | 1.39095 + 31 C | 28 N | 2.57168 | 1.36088 + 31 C | 29 C | 2.61556 | 1.38410 + 32 C | 28 N | 2.57168 | 1.36088 + 32 C | 30 C | 2.61556 | 1.38410 + 33 H | 29 C | 2.06096 | 1.09061 + 34 H | 30 C | 2.06096 | 1.09061 + 35 C | 31 C | 2.76926 | 1.46543 + 36 C | 32 C | 2.76926 | 1.46543 + 36 C | 35 C | 2.70897 | 1.43352 + 37 N | 35 C | 2.44848 | 1.29568 + 38 N | 36 C | 2.44848 | 1.29568 + 39 C | 37 N | 2.60580 | 1.37893 + 40 C | 38 N | 2.60580 | 1.37893 + 40 C | 39 C | 2.71696 | 1.43775 + 42 C | 39 C | 2.62787 | 1.39061 + 42 C | 41 H | 2.05845 | 1.08928 + 43 C | 40 C | 2.62787 | 1.39061 + 44 H | 43 C | 2.05845 | 1.08928 + 45 C | 42 C | 2.62787 | 1.39061 + 46 C | 43 C | 2.62787 | 1.39061 + 46 C | 45 C | 2.71696 | 1.43775 + 47 N | 45 C | 2.60580 | 1.37893 + 48 N | 46 C | 2.60580 | 1.37893 + 49 C | 47 N | 2.44848 | 1.29568 + 50 C | 48 N | 2.44848 | 1.29568 + 50 C | 49 C | 2.70897 | 1.43352 + 53 C | 49 C | 2.76926 | 1.46543 + 54 C | 50 C | 2.76926 | 1.46543 + 55 C | 51 H | 2.06096 | 1.09061 + 55 C | 53 C | 2.61556 | 1.38410 + 56 C | 52 H | 2.06096 | 1.09061 + 56 C | 54 C | 2.61556 | 1.38410 + 57 N | 53 C | 2.57168 | 1.36088 + 57 N | 54 C | 2.57168 | 1.36088 + 60 C | 55 C | 2.62851 | 1.39095 + 61 C | 56 C | 2.62851 | 1.39095 + 62 C | 58 H | 2.05364 | 1.08674 + 62 C | 60 C | 2.70242 | 1.43006 + 63 C | 59 H | 2.05364 | 1.08674 + 63 C | 61 C | 2.70242 | 1.43006 + 64 N | 60 C | 2.58105 | 1.36583 + 65 N | 61 C | 2.58105 | 1.36583 + 66 H | 64 N | 1.93005 | 1.02134 + 67 H | 65 N | 1.93005 | 1.02134 + 68 C | 62 C | 2.58014 | 1.36535 + 69 C | 63 C | 2.58014 | 1.36535 + 70 C | 64 N | 2.58925 | 1.37017 + 70 C | 68 C | 2.70196 | 1.42982 + 71 C | 65 N | 2.58925 | 1.37017 + 71 C | 69 C | 2.70196 | 1.42982 + 72 H | 68 C | 2.05400 | 1.08693 + 73 H | 69 C | 2.05400 | 1.08693 + 75 C | 70 C | 2.61997 | 1.38643 + 76 C | 71 C | 2.61997 | 1.38643 + 77 C | 74 N | 2.56859 | 1.35924 + 77 C | 75 C | 2.63512 | 1.39444 + 78 C | 74 N | 2.56859 | 1.35924 + 78 C | 76 C | 2.63512 | 1.39444 + 79 H | 75 C | 2.06125 | 1.09077 + 80 H | 76 C | 2.06125 | 1.09077 + 81 C | 77 C | 2.74842 | 1.45440 + 82 C | 78 C | 2.74842 | 1.45440 + 82 C | 81 C | 2.54807 | 1.34838 + 83 H | 81 C | 2.05543 | 1.08768 + 84 H | 82 C | 2.05543 | 1.08768 + ------------------------------------------------------------------------------ + number of included internuclear distances: 96 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 1 H | 3 C | 4 C | 128.69 + 1 H | 3 C | 7 C | 125.12 + 4 C | 3 C | 7 C | 106.18 + 2 H | 4 C | 3 C | 128.69 + 2 H | 4 C | 8 C | 125.12 + 3 C | 4 C | 8 C | 106.18 + 3 C | 7 C | 9 C | 122.96 + 3 C | 7 C | 11 N | 111.24 + 9 C | 7 C | 11 N | 125.80 + 4 C | 8 C | 10 C | 122.96 + 4 C | 8 C | 11 N | 111.24 + 10 C | 8 C | 11 N | 125.80 + 5 H | 9 C | 7 C | 117.00 + 5 H | 9 C | 14 C | 116.25 + 7 C | 9 C | 14 C | 126.75 + 6 H | 10 C | 8 C | 117.00 + 6 H | 10 C | 15 C | 116.25 + 8 C | 10 C | 15 C | 126.75 + 7 C | 11 N | 8 C | 105.16 + 9 C | 14 C | 16 C | 127.81 + 9 C | 14 C | 20 N | 125.40 + 16 C | 14 C | 20 N | 106.78 + 10 C | 15 C | 17 C | 127.81 + 10 C | 15 C | 21 N | 125.40 + 17 C | 15 C | 21 N | 106.78 + 12 H | 16 C | 14 C | 124.21 + 12 H | 16 C | 22 C | 127.83 + 14 C | 16 C | 22 C | 107.96 + 13 H | 17 C | 15 C | 124.21 + 13 H | 17 C | 23 C | 127.83 + 15 C | 17 C | 23 C | 107.96 + 14 C | 20 N | 18 H | 124.12 + 14 C | 20 N | 24 C | 110.41 + 18 H | 20 N | 24 C | 125.48 + 15 C | 21 N | 19 H | 124.12 + 15 C | 21 N | 25 C | 110.41 + 19 H | 21 N | 25 C | 125.48 + 16 C | 22 C | 24 C | 107.94 + 16 C | 22 C | 26 H | 127.95 + 24 C | 22 C | 26 H | 124.11 + 17 C | 23 C | 25 C | 107.94 + 17 C | 23 C | 27 H | 127.95 + 25 C | 23 C | 27 H | 124.11 + 20 N | 24 C | 22 C | 106.91 + 20 N | 24 C | 29 C | 125.60 + 22 C | 24 C | 29 C | 127.49 + 21 N | 25 C | 23 C | 106.91 + 21 N | 25 C | 30 C | 125.60 + 23 C | 25 C | 30 C | 127.49 + 31 C | 28 N | 32 C | 108.62 + 24 C | 29 C | 31 C | 126.32 + 24 C | 29 C | 33 H | 117.61 + 31 C | 29 C | 33 H | 116.08 + 25 C | 30 C | 32 C | 126.32 + 25 C | 30 C | 34 H | 117.61 + 32 C | 30 C | 34 H | 116.08 + 28 N | 31 C | 29 C | 127.42 + 28 N | 31 C | 35 C | 110.32 + 29 C | 31 C | 35 C | 122.26 + 28 N | 32 C | 30 C | 127.42 + 28 N | 32 C | 36 C | 110.32 + 30 C | 32 C | 36 C | 122.26 + 31 C | 35 C | 36 C | 105.37 + 31 C | 35 C | 37 N | 130.29 + 36 C | 35 C | 37 N | 124.33 + 32 C | 36 C | 35 C | 105.37 + 32 C | 36 C | 38 N | 130.29 + 35 C | 36 C | 38 N | 124.33 + 35 C | 37 N | 39 C | 113.77 + 36 C | 38 N | 40 C | 113.77 + 37 N | 39 C | 40 C | 121.90 + 37 N | 39 C | 42 C | 118.64 + 40 C | 39 C | 42 C | 119.46 + 38 N | 40 C | 39 C | 121.90 + 38 N | 40 C | 43 C | 118.64 + 39 C | 40 C | 43 C | 119.46 + 39 C | 42 C | 41 H | 119.46 + 39 C | 42 C | 45 C | 121.08 + 41 H | 42 C | 45 C | 119.46 + 40 C | 43 C | 44 H | 119.46 + 40 C | 43 C | 46 C | 121.08 + 44 H | 43 C | 46 C | 119.46 + 42 C | 45 C | 46 C | 119.46 + 42 C | 45 C | 47 N | 118.64 + 46 C | 45 C | 47 N | 121.90 + 43 C | 46 C | 45 C | 119.46 + 43 C | 46 C | 48 N | 118.64 + 45 C | 46 C | 48 N | 121.90 + 45 C | 47 N | 49 C | 113.77 + 46 C | 48 N | 50 C | 113.77 + 47 N | 49 C | 50 C | 124.33 + 47 N | 49 C | 53 C | 130.29 + 50 C | 49 C | 53 C | 105.37 + 48 N | 50 C | 49 C | 124.33 + 48 N | 50 C | 54 C | 130.29 + 49 C | 50 C | 54 C | 105.37 + 49 C | 53 C | 55 C | 122.26 + 49 C | 53 C | 57 N | 110.32 + 55 C | 53 C | 57 N | 127.42 + 50 C | 54 C | 56 C | 122.26 + 50 C | 54 C | 57 N | 110.32 + 56 C | 54 C | 57 N | 127.42 + 51 H | 55 C | 53 C | 116.08 + 51 H | 55 C | 60 C | 117.61 + 53 C | 55 C | 60 C | 126.32 + 52 H | 56 C | 54 C | 116.08 + 52 H | 56 C | 61 C | 117.61 + 54 C | 56 C | 61 C | 126.32 + 53 C | 57 N | 54 C | 108.62 + 55 C | 60 C | 62 C | 127.49 + 55 C | 60 C | 64 N | 125.60 + 62 C | 60 C | 64 N | 106.91 + 56 C | 61 C | 63 C | 127.49 + 56 C | 61 C | 65 N | 125.60 + 63 C | 61 C | 65 N | 106.91 + 58 H | 62 C | 60 C | 124.11 + 58 H | 62 C | 68 C | 127.95 + 60 C | 62 C | 68 C | 107.94 + 59 H | 63 C | 61 C | 124.11 + 59 H | 63 C | 69 C | 127.95 + 61 C | 63 C | 69 C | 107.94 + 60 C | 64 N | 66 H | 125.48 + 60 C | 64 N | 70 C | 110.41 + 66 H | 64 N | 70 C | 124.12 + 61 C | 65 N | 67 H | 125.48 + 61 C | 65 N | 71 C | 110.41 + 67 H | 65 N | 71 C | 124.12 + 62 C | 68 C | 70 C | 107.96 + 62 C | 68 C | 72 H | 127.83 + 70 C | 68 C | 72 H | 124.21 + 63 C | 69 C | 71 C | 107.96 + 63 C | 69 C | 73 H | 127.83 + 71 C | 69 C | 73 H | 124.21 + 64 N | 70 C | 68 C | 106.78 + 64 N | 70 C | 75 C | 125.40 + 68 C | 70 C | 75 C | 127.81 + 65 N | 71 C | 69 C | 106.78 + 65 N | 71 C | 76 C | 125.40 + 69 C | 71 C | 76 C | 127.81 + 77 C | 74 N | 78 C | 105.16 + 70 C | 75 C | 77 C | 126.75 + 70 C | 75 C | 79 H | 116.25 + 77 C | 75 C | 79 H | 117.00 + 71 C | 76 C | 78 C | 126.75 + 71 C | 76 C | 80 H | 116.25 + 78 C | 76 C | 80 H | 117.00 + 74 N | 77 C | 75 C | 125.80 + 74 N | 77 C | 81 C | 111.24 + 75 C | 77 C | 81 C | 122.96 + 74 N | 78 C | 76 C | 125.80 + 74 N | 78 C | 82 C | 111.24 + 76 C | 78 C | 82 C | 122.96 + 77 C | 81 C | 82 C | 106.18 + 77 C | 81 C | 83 H | 125.12 + 82 C | 81 C | 83 H | 128.69 + 78 C | 82 C | 81 C | 106.18 + 78 C | 82 C | 84 H | 125.12 + 81 C | 82 C | 84 H | 128.69 + ------------------------------------------------------------------------------ + number of included internuclear angles: 158 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G* on all atoms + + + library name resolved from: environment + library file name is: + + + + Summary of "cd basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * Weigend Coulomb Fitting on all atoms + + + tddft_input: filename not found; default name will be used + + NWChem DFT Module + ----------------- + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.17351100E+03 0.001835 + 1 S 6.27457900E+02 0.013995 + 1 S 1.42902100E+02 0.068587 + 1 S 4.02343300E+01 0.232241 + 1 S 1.28202100E+01 0.469070 + 1 S 4.39043700E+00 0.360455 + + 2 S 1.16263580E+01 -0.114961 + 2 S 2.71628000E+00 -0.169118 + 2 S 7.72218000E-01 1.145852 + + 3 P 1.16263580E+01 0.067580 + 3 P 2.71628000E+00 0.323907 + 3 P 7.72218000E-01 0.740895 + + 4 S 2.12031300E-01 1.000000 + + 5 P 2.12031300E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G* 2 2 2s + C 6-31G* 6 14 3s2p1d + N 6-31G* 6 14 3s2p1d + + + Basis "cd basis" -> "cd basis" (spherical) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.56752927E+01 0.018689 + 1 S 3.60635780E+00 0.063167 + 1 S 1.20800160E+00 0.120461 + + 2 S 4.72679400E-01 1.000000 + + 3 S 2.01810000E-01 1.000000 + + 4 P 2.02813650E+00 1.000000 + 4 P 5.35873000E-01 1.000000 + + 5 D 2.21651240E+00 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.86109163E+03 0.074417 + 1 S 6.42993976E+02 0.165396 + 1 S 2.35110573E+02 0.557648 + 1 S 9.07028894E+01 1.310830 + 1 S 3.67794552E+01 2.169468 + 1 S 1.56046273E+01 1.766885 + 1 S 6.89072940E+00 0.293077 + + 2 S 3.14788500E+00 1.000000 + + 3 S 1.47772870E+00 1.000000 + + 4 S 7.07646600E-01 1.000000 + + 5 S 3.43012200E-01 1.000000 + + 6 S 1.66945300E-01 1.000000 + + 7 P 1.35472892E+01 -0.020648 + 7 P 5.46694190E+00 -0.011528 + + 8 P 2.17517210E+00 1.000000 + + 9 P 8.58219400E-01 1.000000 + + 10 P 3.37672000E-01 1.000000 + + 11 D 5.92872530E+00 -0.022595 + 11 D 1.98092090E+00 -0.047683 + + 12 D 8.05541700E-01 1.000000 + + 13 D 3.53124400E-01 1.000000 + + 14 F 1.67556260E+00 0.008880 + 14 F 5.99753600E-01 0.006990 + + 15 G 1.00246000E+00 1.000000 + + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.54294018E+03 0.090467 + 1 S 1.02954729E+03 0.145568 + 1 S 4.24905355E+02 0.459409 + 1 S 1.78457371E+02 1.139286 + 1 S 7.61362742E+01 2.179589 + 1 S 3.29338653E+01 2.760431 + 1 S 1.44155436E+01 1.283745 + + 2 S 6.37188910E+00 1.000000 + + 3 S 2.83817420E+00 1.000000 + + 4 S 1.27117930E+00 1.000000 + + 5 S 5.71240700E-01 1.000000 + + 6 S 2.56988700E-01 1.000000 + + 7 P 1.78975990E+01 -0.033066 + 7 P 6.53463190E+00 0.004158 + + 8 P 2.35236450E+00 1.000000 + + 9 P 8.39737700E-01 1.000000 + + 10 P 2.98933500E-01 1.000000 + + 11 D 7.69098700E+00 0.003582 + 11 D 2.30449720E+00 0.018040 + + 12 D 8.40398700E-01 1.000000 + + 13 D 3.30379700E-01 1.000000 + + 14 F 2.33310760E+00 0.006725 + 14 F 8.44613700E-01 0.005443 + + 15 G 1.40377000E+00 1.000000 + + + + Summary of "cd basis" -> "cd basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H Weigend Coulomb Fitting 5 11 3s1p1d + C Weigend Coulomb Fitting 15 49 6s4p3d1f1g + N Weigend Coulomb Fitting 15 49 6s4p3d1f1g + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G* 2 2 2s + C 6-31G* 6 14 3s2p1d + N 6-31G* 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 165 + au 55 + b1g 151 + b1u 61 + b2g 59 + b2u 157 + b3g 57 + b3u 159 + + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 46.83 + screen = (eps-1)/(eps ) = 0.97864 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 757.764 angstrom**3 + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 1.000 1.200 + 2 1.000 1.200 + 3 6.000 1.850 + 4 6.000 1.850 + 5 1.000 1.200 + 6 1.000 1.200 + 7 6.000 1.850 + 8 6.000 1.850 + 9 6.000 1.850 + 10 6.000 1.850 + 11 7.000 1.890 + 12 1.000 1.200 + 13 1.000 1.200 + 14 6.000 1.850 + 15 6.000 1.850 + 16 6.000 1.850 + 17 6.000 1.850 + 18 1.000 1.200 + 19 1.000 1.200 + 20 7.000 1.890 + 21 7.000 1.890 + 22 6.000 1.850 + 23 6.000 1.850 + 24 6.000 1.850 + 25 6.000 1.850 + 26 1.000 1.200 + 27 1.000 1.200 + 28 7.000 1.890 + 29 6.000 1.850 + 30 6.000 1.850 + 31 6.000 1.850 + 32 6.000 1.850 + 33 1.000 1.200 + 34 1.000 1.200 + 35 6.000 1.850 + 36 6.000 1.850 + 37 7.000 1.890 + 38 7.000 1.890 + 39 6.000 1.850 + 40 6.000 1.850 + 41 1.000 1.200 + 42 6.000 1.850 + 43 6.000 1.850 + 44 1.000 1.200 + 45 6.000 1.850 + 46 6.000 1.850 + 47 7.000 1.890 + 48 7.000 1.890 + 49 6.000 1.850 + 50 6.000 1.850 + 51 1.000 1.200 + 52 1.000 1.200 + 53 6.000 1.850 + 54 6.000 1.850 + 55 6.000 1.850 + 56 6.000 1.850 + 57 7.000 1.890 + 58 1.000 1.200 + 59 1.000 1.200 + 60 6.000 1.850 + 61 6.000 1.850 + 62 6.000 1.850 + 63 6.000 1.850 + 64 7.000 1.890 + 65 7.000 1.890 + 66 1.000 1.200 + 67 1.000 1.200 + 68 6.000 1.850 + 69 6.000 1.850 + 70 6.000 1.850 + 71 6.000 1.850 + 72 1.000 1.200 + 73 1.000 1.200 + 74 7.000 1.890 + 75 6.000 1.850 + 76 6.000 1.850 + 77 6.000 1.850 + 78 6.000 1.850 + 79 1.000 1.200 + 80 1.000 1.200 + 81 6.000 1.850 + 82 6.000 1.850 + 83 1.000 1.200 + 84 1.000 1.200 + ...... end of -cosmo- initialization ...... + + + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 84 + No. of electrons : 386 + Alpha electrons : 193 + Beta electrons : 193 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 864 + number of shells: 400 + A Charge density fitting basis will be used. + CD basis - number of functions: 3128 + number of shells: 1000 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 14.0 434 + C 0.70 49 14.0 434 + N 0.65 49 14.0 434 + Grid pruning is: on + Number of quadrature shells: 4012 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2396.85059579 + + Non-variational initial energy + ------------------------------ + + Total energy = -2439.355650 + 1-e energy = -16353.732788 + 2-e energy = 7333.097238 + HOMO = -0.183614 + LUMO = -0.122802 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 b3u 2 ag 3 b1g 4 b2u 5 b3u + 6 ag 7 b1g 8 b2u 9 ag 10 b3u + 11 ag 12 b3u 13 b3u 14 ag 15 b2u + 16 b1g 17 ag 18 b3u 19 ag 20 b3u + 21 ag 22 b2u 23 b1g 24 b2u 25 b1g + 26 b2u 27 b3u 28 ag 29 b1g 30 b2u + 31 b3u 32 ag 33 b1g 34 b2u 35 b3u + 36 ag 37 b1g 38 b2u 39 b3u 40 ag + 41 b2u 42 b1g 43 b3u 44 ag 45 b2u + 46 b1g 47 b3u 48 ag 49 ag 50 b3u + 51 ag 52 b3u 53 b1g 54 b2u 55 b1g + 56 b2u 57 b1g 58 b2u 59 ag 60 b3u + 61 ag 62 b3u 63 b2u 64 b1g 65 ag + 66 b3u 67 ag 68 b3u 69 b2u 70 b1g + 71 b2u 72 b1g 73 ag 74 b2u 75 b3u + 76 ag 77 b1g 78 b3u 79 ag 80 b2u + 81 b1g 82 b3u 83 ag 84 b2u 85 b3u + 86 ag 87 b3u 88 b1g 89 b2u 90 ag + 91 b3u 92 b1g 93 ag 94 b2u 95 b3u + 96 b1g 97 ag 98 b2u 99 b1g 100 b3u + 101 ag 102 b2u 103 b3u 104 ag 105 b1g + 106 b2u 107 b1g 108 b3u 109 ag 110 b2u + 111 b1g 112 b2u 113 b3u 114 ag 115 ag + 116 b3u 117 b1g 118 ag 119 b2u 120 b3u + 121 ag 122 b1g 123 b1u 124 b3u 125 b2g + 126 ag 127 b3u 128 b1u 129 b2u 130 b2g + 131 b3g 132 au 133 b2u 134 b3u 135 ag + 136 b1u 137 b1g 138 b2g 139 b2u 140 b1g + 141 b2u 142 b3u 143 ag 144 b1g 145 b3u + 146 b1u 147 b2u 148 b1g 149 ag 150 b2g + 151 b3u 152 ag 153 b2u 154 b3g 155 b3u + 156 b1g 157 ag 158 au 159 b2u 160 b1g + 161 b3u 162 ag 163 b1g 164 b2u 165 b2u + 166 b1g 167 b2u 168 b1g 169 b3g 170 au + 171 b1u 172 ag 173 b3u 174 ag 175 b3u + 176 b2g 177 b1u 178 b3g 179 au 180 b2g + 181 b1u 182 b3g 183 au 184 b2g 185 b1u + 186 b2g 187 b3g 188 b3u 189 ag 190 b1u + 191 b2g 192 au 193 b3g 194 b1u 195 b2g + 196 b1u 197 au 198 b3g 199 b2g 200 au + 201 b3g 202 b1u 203 au + + Time after variat. SCF: 4.4 + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 2335039488. + This is reduced with Schwarz screening to: 385785624. + Incore requires a per proc buffer size of: 5936945. + Minimum dble words available (all nodes) is: 285334124 + This is reduced (for later use) to: 284855823 + proc 0 Suggested buffer size is: 5936945 + Max Suggested buffer size is: 7641705 + no. integral batches is: 1000 + + Incore memory use for 3-center 2e- integrals is turned off. + Time prior to 1st pass: 4.4 + + Grid_pts file = /big_scratch/p2ta-vem-ri.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 10 Max. recs in file = 14475008 + + + !! scf_movecs_sym_adapt: 565 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 122 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.63 85634113 + Stack Space remaining (MW): 142.67 142674716 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO gas phase + d= 0,ls=0.0,diis 1 -2418.4852639631 -9.00D+03 4.31D-03 7.10D+00 16.5 + + !! scf_movecs_sym_adapt: 556 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 95 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2419.0503894373 -5.65D-01 1.83D-03 2.13D+00 28.7 + + !! scf_movecs_sym_adapt: 563 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 89 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -2419.2071447436 -1.57D-01 7.28D-04 7.06D-01 40.8 + + !! scf_movecs_sym_adapt: 567 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 79 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -2419.2825973810 -7.55D-02 1.80D-04 2.35D-02 52.9 + + !! scf_movecs_sym_adapt: 572 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 102 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -2419.2853844657 -2.79D-03 7.53D-05 2.88D-03 65.0 + + !! scf_movecs_sym_adapt: 490 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 66 vectors were symmetry contaminated + + Resetting Diis + d= 0,ls=0.0,diis 6 -2419.2858104970 -4.26D-04 3.92D-05 5.09D-04 80.5 + + !! scf_movecs_sym_adapt: 78 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -2419.2858974226 -8.69D-05 2.11D-05 6.95D-05 96.0 + + !! scf_movecs_sym_adapt: 80 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -2419.2859001327 -2.71D-06 9.59D-06 1.05D-04 111.5 + + !! scf_movecs_sym_adapt: 84 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 9 -2419.2859142637 -1.41D-05 4.35D-06 3.58D-06 127.1 + + !! scf_movecs_sym_adapt: 80 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 10 -2419.2859162090 -1.95D-06 3.94D-06 1.48D-06 142.6 + + !! scf_movecs_sym_adapt: 89 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 11 -2419.2859173098 -1.10D-06 1.37D-06 3.22D-07 158.1 + + !! scf_movecs_sym_adapt: 89 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 12 -2419.2859175459 -2.36D-07 2.18D-06 1.22D-07 173.6 + + !! scf_movecs_sym_adapt: 76 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.62 85620225 + Stack Space remaining (MW): 142.67 142674716 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0,diis 1 -2419.3205812700 -3.47D-02 4.66D-04 1.63D-02 191.0 + + !! scf_movecs_sym_adapt: 90 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -2419.3252202752 -4.64D-03 1.16D-04 4.31D-03 208.3 + + !! scf_movecs_sym_adapt: 82 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -2419.3257377596 -5.17D-04 5.54D-05 1.31D-03 225.7 + + !! scf_movecs_sym_adapt: 76 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -2419.3259331586 -1.95D-04 2.04D-05 1.24D-04 243.1 + + !! scf_movecs_sym_adapt: 84 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -2419.3259542795 -2.11D-05 6.95D-06 1.20D-05 260.4 + + !! scf_movecs_sym_adapt: 72 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -2419.3259579816 -3.70D-06 3.92D-06 1.98D-06 277.8 + + !! scf_movecs_sym_adapt: 66 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -2419.3259593799 -1.40D-06 2.97D-06 8.40D-07 295.2 + + !! scf_movecs_sym_adapt: 84 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 50 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -2419.3259601758 -7.96D-07 2.77D-06 2.79D-07 312.6 + + + Total DFT energy = -2419.325960175820 + One electron energy = -16395.937899948258 + Coulomb energy = 7726.613623724716 + Exchange-Corr. energy = -336.435132458444 + Nuclear repulsion energy = 6581.279899957251 + + COSMO energy = 5.153548548916 + + Numeric. integr. density = 386.000131811863 + + Total iterative time = 308.1s + + + COSMO-SMD solvation results + --------------------------- + Reference for the SMD model: + Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378 + + internal energy in gas = -2419.285917545909 + internal energy in solvent = -2419.278899350400 + delta internal energy = 0.007018195509 ( 4.40 kcal/mol) + total free energy in solvent = -2419.324872187840 + polarization energy contribution = -0.045972837440 ( -28.85 kcal/mol) + total free energy in solvent including G(SMD-CDS) = -2419.325960175820 + G(SMD-CDS) energy contribution = -0.001087987980 ( -0.68 kcal/mol) + 1 M fixed-concentration free energy of solvation = -0.040042629911 ( -25.13 kcal/mol) + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 45.0 45.0 + au 6.0 6.0 + b1g 36.0 36.0 + b1u 9.0 9.0 + b2g 9.0 9.0 + b2u 38.0 38.0 + b3g 7.0 7.0 + b3u 43.0 43.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.423279D+01 Symmetry=b1g + MO Center= 1.8D-15, 1.6D-16, -4.5D-33, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 -0.497626 21 N s + 667 -0.497626 64 N s 681 0.497626 65 N s + 176 -0.025905 20 N s 190 0.025905 21 N s + 672 0.025905 64 N s 686 -0.025905 65 N s + + Vector 2 Occ=2.000000D+00 E=-1.423279D+01 Symmetry=b2u + MO Center= -4.4D-16, -8.2D-17, 1.3D-32, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 -0.497626 21 N s + 667 0.497626 64 N s 681 -0.497626 65 N s + 176 -0.025903 20 N s 190 0.025903 21 N s + 672 -0.025903 64 N s 686 0.025903 65 N s + + Vector 3 Occ=2.000000D+00 E=-1.423278D+01 Symmetry=b3u + MO Center= -2.2D-15, -3.1D-17, 5.3D-33, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 0.497626 21 N s + 667 -0.497626 64 N s 681 -0.497626 65 N s + 176 -0.026076 20 N s 190 -0.026076 21 N s + 672 0.026076 64 N s 686 0.026076 65 N s + + Vector 4 Occ=2.000000D+00 E=-1.423278D+01 Symmetry=ag + MO Center= 2.7D-15, 8.2D-16, 5.0D-33, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 0.497626 21 N s + 667 0.497626 64 N s 681 0.497626 65 N s + 176 -0.026065 20 N s 190 -0.026065 21 N s + 672 -0.026065 64 N s 686 -0.026065 65 N s + + Vector 5 Occ=2.000000D+00 E=-1.421873D+01 Symmetry=b1g + MO Center= -5.6D-17, -1.6D-16, -2.4D-34, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497766 37 N s 375 -0.497766 38 N s + 477 -0.497766 47 N s 491 0.497766 48 N s + 366 -0.039266 37 N s 380 0.039266 38 N s + 482 0.039266 47 N s 496 -0.039266 48 N s + + Vector 6 Occ=2.000000D+00 E=-1.421872D+01 Symmetry=b2u + MO Center= 2.3D-16, 1.9D-17, 2.8D-34, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497749 37 N s 375 -0.497749 38 N s + 477 0.497749 47 N s 491 -0.497749 48 N s + 366 -0.038567 37 N s 380 0.038567 38 N s + 482 -0.038567 47 N s 496 0.038567 48 N s + + Vector 7 Occ=2.000000D+00 E=-1.421864D+01 Symmetry=b3u + MO Center= -3.6D-18, 2.9D-17, 9.2D-34, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497659 37 N s 375 0.497659 38 N s + 477 -0.497659 47 N s 491 -0.497659 48 N s + 366 -0.025624 37 N s 380 -0.025624 38 N s + 482 0.025624 47 N s 496 0.025624 48 N s + + Vector 8 Occ=2.000000D+00 E=-1.421862D+01 Symmetry=ag + MO Center= -1.4D-15, -4.0D-17, 1.6D-34, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497623 37 N s 375 0.497623 38 N s + 477 0.497623 47 N s 491 0.497623 48 N s + + Vector 9 Occ=2.000000D+00 E=-1.419607D+01 Symmetry=ag + MO Center= -2.6D-15, -2.7D-20, -3.0D-33, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 259 0.703824 28 N s 593 0.703824 57 N s + 264 -0.039574 28 N s 598 -0.039574 57 N s + 260 0.027332 28 N s 594 0.027332 57 N s + + Vector 10 Occ=2.000000D+00 E=-1.419607D+01 Symmetry=b3u + MO Center= 4.4D-16, -1.0D-19, 7.2D-34, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 259 0.703824 28 N s 593 -0.703824 57 N s + 264 -0.039564 28 N s 598 0.039564 57 N s + 260 0.027332 28 N s 594 -0.027332 57 N s + + Vector 11 Occ=2.000000D+00 E=-1.417201D+01 Symmetry=ag + MO Center= -7.1D-15, -4.2D-20, -7.0D-35, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.703814 11 N s 759 0.703814 74 N s + 98 -0.038332 11 N s 764 -0.038332 74 N s + 94 0.027261 11 N s 760 0.027261 74 N s + + Vector 12 Occ=2.000000D+00 E=-1.417201D+01 Symmetry=b3u + MO Center= 1.8D-15, 3.4D-20, -2.5D-35, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.703814 11 N s 759 -0.703814 74 N s + 98 -0.038332 11 N s 764 0.038332 74 N s + 94 0.027261 11 N s 760 -0.027261 74 N s + + Vector 13 Occ=2.000000D+00 E=-1.014195D+01 Symmetry=ag + MO Center= -4.4D-17, -7.7D-18, 1.4D-33, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497347 35 C s 347 0.497347 36 C s + 505 0.497347 49 C s 519 0.497347 50 C s + + Vector 14 Occ=2.000000D+00 E=-1.014195D+01 Symmetry=b3u + MO Center= 8.7D-17, 3.8D-17, 2.8D-33, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497336 35 C s 347 0.497336 36 C s + 505 -0.497336 49 C s 519 -0.497336 50 C s + + Vector 15 Occ=2.000000D+00 E=-1.014182D+01 Symmetry=b2u + MO Center= -2.4D-16, 2.5D-16, -8.8D-34, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497447 35 C s 347 -0.497447 36 C s + 505 0.497447 49 C s 519 -0.497447 50 C s + 338 -0.028083 35 C s 352 0.028083 36 C s + 510 -0.028083 49 C s 524 0.028083 50 C s + + Vector 16 Occ=2.000000D+00 E=-1.014182D+01 Symmetry=b1g + MO Center= -7.6D-16, 7.1D-17, 1.7D-34, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497461 35 C s 347 -0.497461 36 C s + 505 -0.497461 49 C s 519 0.497461 50 C s + 338 -0.028402 35 C s 352 0.028402 36 C s + 510 0.028402 49 C s 524 -0.028402 50 C s + + Vector 17 Occ=2.000000D+00 E=-1.014084D+01 Symmetry=b3u + MO Center= -3.3D-16, -2.5D-17, -2.9D-32, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497315 39 C s 403 0.497315 40 C s + 449 -0.497315 45 C s 463 -0.497315 46 C s + + Vector 18 Occ=2.000000D+00 E=-1.014079D+01 Symmetry=ag + MO Center= -7.8D-17, 2.7D-17, 5.7D-32, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497270 39 C s 403 0.497270 40 C s + 449 0.497270 45 C s 463 0.497270 46 C s + + Vector 19 Occ=2.000000D+00 E=-1.014071D+01 Symmetry=b2u + MO Center= -9.6D-17, -1.1D-18, 2.6D-32, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497430 39 C s 403 -0.497430 40 C s + 449 0.497430 45 C s 463 -0.497430 46 C s + 394 -0.036976 39 C s 408 0.036976 40 C s + 454 -0.036976 45 C s 468 0.036976 46 C s + 424 0.029454 42 C s 438 -0.029454 43 C s + + Vector 20 Occ=2.000000D+00 E=-1.014070D+01 Symmetry=b1g + MO Center= -1.6D-16, -1.1D-16, -2.4D-32, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497444 39 C s 403 -0.497444 40 C s + 449 -0.497444 45 C s 463 0.497444 46 C s + 396 -0.028012 39 C py 410 -0.028012 40 C py + 456 0.028012 45 C py 470 0.028012 46 C py + + Vector 21 Occ=2.000000D+00 E=-1.013966D+01 Symmetry=b1g + MO Center= -2.7D-15, 2.7D-16, -5.6D-33, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 -0.497299 25 C s + 611 -0.497299 60 C s 625 0.497299 61 C s + + Vector 22 Occ=2.000000D+00 E=-1.013966D+01 Symmetry=b2u + MO Center= 5.3D-15, -2.8D-16, 3.2D-33, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 -0.497299 25 C s + 611 0.497299 60 C s 625 -0.497299 61 C s + + Vector 23 Occ=2.000000D+00 E=-1.013966D+01 Symmetry=b3u + MO Center= 1.1D-15, -1.5D-16, 2.3D-33, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 0.497299 25 C s + 611 -0.497299 60 C s 625 -0.497299 61 C s + + Vector 24 Occ=2.000000D+00 E=-1.013966D+01 Symmetry=ag + MO Center= 5.6D-16, 2.2D-16, 1.4D-33, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497300 24 C s 241 0.497300 25 C s + 611 0.497300 60 C s 625 0.497300 61 C s + + Vector 25 Occ=2.000000D+00 E=-1.013353D+01 Symmetry=b2u + MO Center= -3.8D-15, 2.0D-16, 4.1D-33, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497295 14 C s 125 -0.497295 15 C s + 727 0.497295 70 C s 741 -0.497295 71 C s + + Vector 26 Occ=2.000000D+00 E=-1.013353D+01 Symmetry=b1g + MO Center= -6.4D-15, -2.4D-17, 6.7D-33, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497295 14 C s 125 -0.497295 15 C s + 727 -0.497295 70 C s 741 0.497295 71 C s + + Vector 27 Occ=2.000000D+00 E=-1.013353D+01 Symmetry=ag + MO Center= -6.6D-15, 1.3D-16, 4.3D-34, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497289 14 C s 125 0.497289 15 C s + 727 0.497289 70 C s 741 0.497289 71 C s + + Vector 28 Occ=2.000000D+00 E=-1.013353D+01 Symmetry=b3u + MO Center= 3.1D-16, -5.4D-16, -3.2D-34, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497289 14 C s 125 0.497289 15 C s + 727 -0.497289 70 C s 741 -0.497289 71 C s + + Vector 29 Occ=2.000000D+00 E=-1.013202D+01 Symmetry=b3u + MO Center= 1.3D-15, -4.9D-17, 3.6D-30, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497277 31 C s 315 0.497277 32 C s + 537 -0.497277 53 C s 551 -0.497277 54 C s + + Vector 30 Occ=2.000000D+00 E=-1.013202D+01 Symmetry=ag + MO Center= 8.9D-16, 1.6D-16, 3.9D-30, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497279 31 C s 315 0.497279 32 C s + 537 0.497279 53 C s 551 0.497279 54 C s + + Vector 31 Occ=2.000000D+00 E=-1.013202D+01 Symmetry=b1g + MO Center= -4.4D-16, 1.4D-16, -5.9D-32, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497389 31 C s 315 -0.497389 32 C s + 537 -0.497389 53 C s 551 0.497389 54 C s + + Vector 32 Occ=2.000000D+00 E=-1.013202D+01 Symmetry=b2u + MO Center= -1.8D-15, -3.3D-16, -3.0D-31, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497390 31 C s 315 -0.497390 32 C s + 537 0.497390 53 C s 551 -0.497390 54 C s + + Vector 33 Occ=2.000000D+00 E=-1.011515D+01 Symmetry=ag + MO Center= 6.6D-15, -6.6D-17, -4.6D-34, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497239 7 C s 51 0.497239 8 C s + 801 0.497239 77 C s 815 0.497239 78 C s + + Vector 34 Occ=2.000000D+00 E=-1.011515D+01 Symmetry=b3u + MO Center= -1.1D-14, -6.6D-17, -1.5D-33, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497239 7 C s 51 0.497239 8 C s + 801 -0.497239 77 C s 815 -0.497239 78 C s + + Vector 35 Occ=2.000000D+00 E=-1.011515D+01 Symmetry=b2u + MO Center= 1.9D-15, 1.5D-16, 3.3D-34, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497334 7 C s 51 -0.497334 8 C s + 801 0.497334 77 C s 815 -0.497334 78 C s + + Vector 36 Occ=2.000000D+00 E=-1.011515D+01 Symmetry=b1g + MO Center= -1.5D-16, -2.9D-17, 1.2D-33, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497334 7 C s 51 -0.497334 8 C s + 801 -0.497334 77 C s 815 0.497334 78 C s + + Vector 37 Occ=2.000000D+00 E=-1.010177D+01 Symmetry=b2u + MO Center= 3.3D-15, 2.5D-16, 3.8D-34, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497374 9 C s 79 -0.497374 10 C s + 773 0.497374 75 C s 787 -0.497374 76 C s + + Vector 38 Occ=2.000000D+00 E=-1.010177D+01 Symmetry=b1g + MO Center= 1.5D-15, 1.7D-16, 6.2D-34, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497374 9 C s 79 -0.497374 10 C s + 773 -0.497374 75 C s 787 0.497374 76 C s + + Vector 39 Occ=2.000000D+00 E=-1.010177D+01 Symmetry=ag + MO Center= -5.9D-15, -7.5D-17, 1.5D-33, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497359 9 C s 79 0.497359 10 C s + 773 0.497359 75 C s 787 0.497359 76 C s + + Vector 40 Occ=2.000000D+00 E=-1.010177D+01 Symmetry=b3u + MO Center= 3.2D-15, -5.2D-16, 1.6D-33, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497359 9 C s 79 0.497359 10 C s + 773 -0.497359 75 C s 787 -0.497359 76 C s + + Vector 41 Occ=2.000000D+00 E=-1.009984D+01 Symmetry=b2u + MO Center= 3.1D-20, 3.2D-16, -8.2D-34, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 419 0.703401 42 C s 433 -0.703401 43 C s + 420 0.029057 42 C s 434 -0.029057 43 C s + 424 -0.028763 42 C s 438 0.028763 43 C s + + Vector 42 Occ=2.000000D+00 E=-1.009981D+01 Symmetry=ag + MO Center= 2.8D-20, -3.6D-16, 1.8D-34, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 419 0.703376 42 C s 433 0.703376 43 C s + 420 0.028575 42 C s 434 0.028575 43 C s + 424 -0.027307 42 C s 438 -0.027307 43 C s + + Vector 43 Occ=2.000000D+00 E=-1.009591D+01 Symmetry=b1g + MO Center= -1.3D-15, -1.4D-16, 5.3D-33, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497383 29 C s 287 -0.497383 30 C s + 565 -0.497383 55 C s 579 0.497383 56 C s + + Vector 44 Occ=2.000000D+00 E=-1.009591D+01 Symmetry=b2u + MO Center= -1.8D-15, 1.7D-16, 4.2D-33, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497384 29 C s 287 -0.497384 30 C s + 565 0.497384 55 C s 579 -0.497384 56 C s + + Vector 45 Occ=2.000000D+00 E=-1.009590D+01 Symmetry=b3u + MO Center= -3.1D-15, 2.8D-16, -9.2D-34, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497375 29 C s 287 0.497375 30 C s + 565 -0.497375 55 C s 579 -0.497375 56 C s + + Vector 46 Occ=2.000000D+00 E=-1.009590D+01 Symmetry=ag + MO Center= -4.0D-15, -3.4D-16, 1.1D-33, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497375 29 C s 287 0.497375 30 C s + 565 0.497375 55 C s 579 0.497375 56 C s + + Vector 47 Occ=2.000000D+00 E=-1.009463D+01 Symmetry=b1g + MO Center= -6.0D-17, 2.9D-17, 1.8D-34, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496155 16 C s 153 -0.496155 17 C s + 699 -0.496155 68 C s 713 0.496155 69 C s + 199 0.034818 22 C s 213 -0.034818 23 C s + 639 -0.034818 62 C s 653 0.034818 63 C s + + Vector 48 Occ=2.000000D+00 E=-1.009463D+01 Symmetry=b2u + MO Center= -8.1D-15, 2.2D-16, -8.6D-34, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496155 16 C s 153 -0.496155 17 C s + 699 0.496155 68 C s 713 -0.496155 69 C s + 199 0.034820 22 C s 213 -0.034820 23 C s + 639 0.034820 62 C s 653 -0.034820 63 C s + + Vector 49 Occ=2.000000D+00 E=-1.009463D+01 Symmetry=b3u + MO Center= 3.2D-15, -1.2D-15, 1.0D-34, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496161 16 C s 153 0.496161 17 C s + 699 -0.496161 68 C s 713 -0.496161 69 C s + 199 0.034717 22 C s 213 0.034717 23 C s + 639 -0.034717 62 C s 653 -0.034717 63 C s + + Vector 50 Occ=2.000000D+00 E=-1.009463D+01 Symmetry=ag + MO Center= 3.3D-15, -3.3D-16, 6.7D-35, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496161 16 C s 153 0.496161 17 C s + 699 0.496161 68 C s 713 0.496161 69 C s + 199 0.034718 22 C s 213 0.034718 23 C s + 639 0.034718 62 C s 653 0.034718 63 C s + + Vector 51 Occ=2.000000D+00 E=-1.009185D+01 Symmetry=b2u + MO Center= 1.9D-15, 2.3D-16, 2.2D-34, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496160 22 C s 213 -0.496160 23 C s + 639 0.496160 62 C s 653 -0.496160 63 C s + 139 -0.034908 16 C s 153 0.034908 17 C s + 699 -0.034908 68 C s 713 0.034908 69 C s + + Vector 52 Occ=2.000000D+00 E=-1.009185D+01 Symmetry=b1g + MO Center= -4.6D-15, 3.4D-16, 5.9D-34, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496160 22 C s 213 -0.496160 23 C s + 639 -0.496160 62 C s 653 0.496160 63 C s + 139 -0.034906 16 C s 153 0.034906 17 C s + 699 0.034906 68 C s 713 -0.034906 69 C s + + Vector 53 Occ=2.000000D+00 E=-1.009185D+01 Symmetry=b3u + MO Center= -5.8D-16, -5.7D-16, 2.4D-34, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496165 22 C s 213 0.496165 23 C s + 639 -0.496165 62 C s 653 -0.496165 63 C s + 139 -0.034807 16 C s 153 -0.034807 17 C s + 699 0.034807 68 C s 713 0.034807 69 C s + + Vector 54 Occ=2.000000D+00 E=-1.009185D+01 Symmetry=ag + MO Center= 6.0D-16, 7.8D-16, 1.6D-34, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496165 22 C s 213 0.496165 23 C s + 639 0.496165 62 C s 653 0.496165 63 C s + 139 -0.034807 16 C s 153 -0.034807 17 C s + 699 -0.034807 68 C s 713 -0.034807 69 C s + + Vector 55 Occ=2.000000D+00 E=-1.007964D+01 Symmetry=ag + MO Center= -6.3D-15, -6.4D-18, 1.1D-33, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497327 3 C s 19 0.497327 4 C s + 833 0.497327 81 C s 847 0.497327 82 C s + + Vector 56 Occ=2.000000D+00 E=-1.007964D+01 Symmetry=b3u + MO Center= 1.8D-15, 4.9D-17, -8.9D-35, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497327 3 C s 19 0.497327 4 C s + 833 -0.497327 81 C s 847 -0.497327 82 C s + + Vector 57 Occ=2.000000D+00 E=-1.007916D+01 Symmetry=b1g + MO Center= -4.7D-15, 5.5D-17, 3.4D-34, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497440 3 C s 19 -0.497440 4 C s + 833 -0.497440 81 C s 847 0.497440 82 C s + 10 -0.026752 3 C s 24 0.026752 4 C s + 838 0.026752 81 C s 852 -0.026752 82 C s + + Vector 58 Occ=2.000000D+00 E=-1.007916D+01 Symmetry=b2u + MO Center= 2.7D-15, -8.0D-18, 3.1D-35, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497440 3 C s 19 -0.497440 4 C s + 833 0.497440 81 C s 847 -0.497440 82 C s + 10 -0.026752 3 C s 24 0.026752 4 C s + 838 -0.026752 81 C s 852 0.026752 82 C s + + Vector 59 Occ=2.000000D+00 E=-1.110913D+00 Symmetry=ag + MO Center= 8.9D-16, 2.8D-17, -4.9D-29, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.134214 37 N s 380 0.134214 38 N s + 482 0.134214 47 N s 496 0.134214 48 N s + 362 0.128738 37 N s 376 0.128738 38 N s + 478 0.128738 47 N s 492 0.128738 48 N s + 334 0.113223 35 C s 348 0.113223 36 C s + + Vector 60 Occ=2.000000D+00 E=-1.107328D+00 Symmetry=b3u + MO Center= -1.1D-15, 8.1D-20, -8.3D-30, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.137539 37 N s 380 0.137539 38 N s + 482 -0.137539 47 N s 496 -0.137539 48 N s + 362 0.122442 37 N s 376 0.122442 38 N s + 478 -0.122442 47 N s 492 -0.122442 48 N s + 334 0.114669 35 C s 348 0.114669 36 C s + + Vector 61 Occ=2.000000D+00 E=-1.098677D+00 Symmetry=ag + MO Center= 1.0D-15, -1.9D-16, -1.2D-29, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.180622 20 N s 190 0.180622 21 N s + 672 0.180622 64 N s 686 0.180622 65 N s + 172 0.155724 20 N s 186 0.155724 21 N s + 668 0.155724 64 N s 682 0.155724 65 N s + 228 0.082799 24 C s 242 0.082799 25 C s + + Vector 62 Occ=2.000000D+00 E=-1.098146D+00 Symmetry=b3u + MO Center= 1.9D-15, 1.8D-16, -2.1D-29, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.175778 20 N s 190 0.175778 21 N s + 672 -0.175778 64 N s 686 -0.175778 65 N s + 172 0.151319 20 N s 186 0.151319 21 N s + 668 -0.151319 64 N s 682 -0.151319 65 N s + 112 0.080390 14 C s 126 0.080390 15 C s + + Vector 63 Occ=2.000000D+00 E=-1.097415D+00 Symmetry=b2u + MO Center= -4.0D-16, -1.0D-16, -6.3D-30, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.188984 20 N s 190 -0.188984 21 N s + 672 0.188984 64 N s 686 -0.188984 65 N s + 172 0.161701 20 N s 186 -0.161701 21 N s + 668 0.161701 64 N s 682 -0.161701 65 N s + 228 0.087237 24 C s 242 -0.087237 25 C s + + Vector 64 Occ=2.000000D+00 E=-1.097415D+00 Symmetry=b1g + MO Center= -5.6D-16, -1.1D-17, -7.3D-30, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.189000 20 N s 190 -0.189000 21 N s + 672 -0.189000 64 N s 686 0.189000 65 N s + 172 0.161700 20 N s 186 -0.161700 21 N s + 668 -0.161700 64 N s 682 0.161700 65 N s + 228 0.087237 24 C s 242 -0.087237 25 C s + + Vector 65 Occ=2.000000D+00 E=-1.059424D+00 Symmetry=ag + MO Center= 9.5D-08, -9.7D-11, 1.3D-12, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.201677 28 N s 598 0.201677 57 N s + 260 0.185535 28 N s 594 0.185535 57 N s + 302 0.114003 31 C s 316 0.114003 32 C s + 538 0.114003 53 C s 552 0.114003 54 C s + 259 -0.093724 28 N s 593 -0.093724 57 N s + + Vector 66 Occ=2.000000D+00 E=-1.055493D+00 Symmetry=b3u + MO Center= -9.8D-08, -1.3D-10, 1.2D-12, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.190145 28 N s 598 -0.190145 57 N s + 260 0.177511 28 N s 594 -0.177511 57 N s + 302 0.106219 31 C s 316 0.106219 32 C s + 538 -0.106219 53 C s 552 -0.106219 54 C s + 259 -0.089463 28 N s 593 0.089463 57 N s + + Vector 67 Occ=2.000000D+00 E=-1.051854D+00 Symmetry=ag + MO Center= 1.7D-09, 1.3D-17, 1.4D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.199721 11 N s 764 0.199721 74 N s + 94 0.192836 11 N s 760 0.192836 74 N s + 38 0.129133 7 C s 52 0.129133 8 C s + 802 0.129133 77 C s 816 0.129133 78 C s + 93 -0.097554 11 N s 759 -0.097554 74 N s + + Vector 68 Occ=2.000000D+00 E=-1.051599D+00 Symmetry=b3u + MO Center= 5.7D-10, -4.0D-17, -7.0D-24, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.189748 11 N s 764 -0.189748 74 N s + 94 0.182957 11 N s 760 -0.182957 74 N s + 38 0.122352 7 C s 52 0.122352 8 C s + 802 -0.122352 77 C s 816 -0.122352 78 C s + 93 -0.092550 11 N s 759 0.092550 74 N s + + Vector 69 Occ=2.000000D+00 E=-1.033789D+00 Symmetry=b2u + MO Center= 3.3D-16, 1.0D-10, -1.4D-24, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.202293 37 N s 380 -0.202293 38 N s + 482 0.202293 47 N s 496 -0.202293 48 N s + 362 0.184078 37 N s 376 -0.184078 38 N s + 478 0.184078 47 N s 492 -0.184078 48 N s + 361 -0.091080 37 N s 375 0.091080 38 N s + + Vector 70 Occ=2.000000D+00 E=-1.030153D+00 Symmetry=b1g + MO Center= 9.5D-11, 1.2D-10, 9.3D-15, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.215347 37 N s 380 -0.215347 38 N s + 482 -0.215347 47 N s 496 0.215347 48 N s + 362 0.187609 37 N s 376 -0.187609 38 N s + 478 -0.187609 47 N s 492 0.187609 48 N s + 361 -0.093074 37 N s 375 0.093074 38 N s + + Vector 71 Occ=2.000000D+00 E=-9.639820D-01 Symmetry=ag + MO Center= -3.9D-10, -2.0D-10, 5.6D-14, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 420 0.160016 42 C s 434 0.160016 43 C s + 390 0.125766 39 C s 404 0.125766 40 C s + 450 0.125766 45 C s 464 0.125766 46 C s + 424 0.099451 42 C s 438 0.099451 43 C s + 334 -0.088990 35 C s 348 -0.088990 36 C s + + Vector 72 Occ=2.000000D+00 E=-9.348451D-01 Symmetry=b2u + MO Center= -4.4D-11, 1.1D-11, 2.0D-25, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 274 0.103238 29 C s 288 -0.103238 30 C s + 566 0.103238 55 C s 580 -0.103238 56 C s + 66 -0.089437 9 C s 80 0.089437 10 C s + 774 -0.089437 75 C s 788 0.089437 76 C s + 228 0.084713 24 C s 242 -0.084713 25 C s + + Vector 73 Occ=2.000000D+00 E=-9.342167D-01 Symmetry=b1g + MO Center= -7.8D-16, 1.8D-11, 3.4D-25, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 274 0.101985 29 C s 288 -0.101985 30 C s + 566 -0.101985 55 C s 580 0.101985 56 C s + 66 -0.092485 9 C s 80 0.092485 10 C s + 774 0.092485 75 C s 788 -0.092485 76 C s + 228 0.086012 24 C s 242 -0.086012 25 C s + + Vector 74 Occ=2.000000D+00 E=-9.111250D-01 Symmetry=b3u + MO Center= 7.2D-12, -1.6D-13, -4.9D-25, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.106684 14 C s 126 0.106684 15 C s + 228 -0.107203 24 C s 242 -0.107203 25 C s + 612 0.107203 60 C s 626 0.107203 61 C s + 728 -0.106684 70 C s 742 -0.106684 71 C s + 274 -0.094469 29 C s 288 -0.094469 30 C s + + Vector 75 Occ=2.000000D+00 E=-9.109667D-01 Symmetry=ag + MO Center= 4.9D-12, -9.5D-17, -4.2D-25, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 228 -0.107917 24 C s 242 -0.107917 25 C s + 612 -0.107917 60 C s 626 -0.107917 61 C s + 112 0.105774 14 C s 126 0.105774 15 C s + 728 0.105774 70 C s 742 0.105774 71 C s + 274 -0.095090 29 C s 288 -0.095090 30 C s + + Vector 76 Occ=2.000000D+00 E=-9.057154D-01 Symmetry=b2u + MO Center= -2.6D-11, 1.2D-11, 2.4D-24, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.099441 9 C s 80 -0.099441 10 C s + 774 0.099441 75 C s 788 -0.099441 76 C s + 38 0.089474 7 C s 52 -0.089474 8 C s + 302 0.089903 31 C s 316 -0.089903 32 C s + 538 0.089903 53 C s 552 -0.089903 54 C s + + Vector 77 Occ=2.000000D+00 E=-9.038581D-01 Symmetry=b1g + MO Center= -3.2D-15, -7.2D-12, 2.9D-25, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.088687 9 C s 80 -0.088687 10 C s + 774 -0.088687 75 C s 788 0.088687 76 C s + 302 0.085681 31 C s 316 -0.085681 32 C s + 538 -0.085681 53 C s 552 0.085681 54 C s + 38 0.084038 7 C s 52 -0.084038 8 C s + + Vector 78 Occ=2.000000D+00 E=-9.030159D-01 Symmetry=b3u + MO Center= 5.7D-11, 1.1D-13, 5.0D-23, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.130614 20 N s 190 0.130614 21 N s + 672 -0.130614 64 N s 686 -0.130614 65 N s + 140 -0.117888 16 C s 154 -0.117888 17 C s + 200 -0.117736 22 C s 214 -0.117736 23 C s + 640 0.117736 62 C s 654 0.117736 63 C s + + Vector 79 Occ=2.000000D+00 E=-9.025684D-01 Symmetry=ag + MO Center= -2.1D-12, -4.8D-16, -2.1D-24, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.133356 20 N s 190 0.133356 21 N s + 672 0.133356 64 N s 686 0.133356 65 N s + 140 -0.120772 16 C s 154 -0.120772 17 C s + 700 -0.120772 68 C s 714 -0.120772 69 C s + 200 -0.118067 22 C s 214 -0.118067 23 C s + + Vector 80 Occ=2.000000D+00 E=-9.003031D-01 Symmetry=b2u + MO Center= 1.4D-11, 8.6D-12, 1.1D-23, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.141301 20 N s 190 -0.141301 21 N s + 672 0.141301 64 N s 686 -0.141301 65 N s + 172 0.116578 20 N s 186 -0.116578 21 N s + 668 0.116578 64 N s 682 -0.116578 65 N s + 140 -0.113347 16 C s 154 0.113347 17 C s + + Vector 81 Occ=2.000000D+00 E=-8.997512D-01 Symmetry=b1g + MO Center= -6.1D-16, -1.1D-12, -6.6D-25, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.139466 20 N s 190 -0.139466 21 N s + 672 -0.139466 64 N s 686 0.139466 65 N s + 172 0.114821 20 N s 186 -0.114821 21 N s + 668 -0.114821 64 N s 682 0.114821 65 N s + 140 -0.098739 16 C s 154 0.098739 17 C s + + Vector 82 Occ=2.000000D+00 E=-8.831374D-01 Symmetry=b3u + MO Center= 5.0D-10, -3.6D-13, -2.0D-23, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 390 0.143973 39 C s 404 0.143973 40 C s + 450 -0.143973 45 C s 464 -0.143973 46 C s + 264 0.136358 28 N s 598 -0.136358 57 N s + 334 -0.134406 35 C s 348 -0.134406 36 C s + 506 0.134406 49 C s 520 0.134406 50 C s + + Vector 83 Occ=2.000000D+00 E=-8.720572D-01 Symmetry=b2u + MO Center= -3.7D-11, 1.7D-10, 6.3D-25, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 420 0.204166 42 C s 434 -0.204166 43 C s + 424 0.172085 42 C s 438 -0.172085 43 C s + 419 -0.108848 42 C s 433 0.108848 43 C s + 390 0.095414 39 C s 404 -0.095414 40 C s + 450 0.095414 45 C s 464 -0.095414 46 C s + + Vector 84 Occ=2.000000D+00 E=-8.664562D-01 Symmetry=ag + MO Center= 1.9D-11, -2.3D-17, -2.0D-24, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.178424 3 C s 20 0.178424 4 C s + 834 0.178424 81 C s 848 0.178424 82 C s + 98 -0.176437 11 N s 764 -0.176437 74 N s + 94 -0.158166 11 N s 760 -0.158166 74 N s + 10 0.143438 3 C s 24 0.143438 4 C s + + Vector 85 Occ=2.000000D+00 E=-8.664331D-01 Symmetry=b3u + MO Center= 6.1D-12, -2.5D-14, 2.9D-25, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.178317 3 C s 20 0.178317 4 C s + 834 -0.178317 81 C s 848 -0.178317 82 C s + 98 -0.176744 11 N s 764 0.176744 74 N s + 94 -0.158391 11 N s 760 0.158391 74 N s + 10 0.143407 3 C s 24 0.143407 4 C s + + Vector 86 Occ=2.000000D+00 E=-8.561835D-01 Symmetry=ag + MO Center= -3.5D-12, 3.0D-16, -1.8D-24, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.121431 9 C s 80 0.121431 10 C s + 774 0.121431 75 C s 788 0.121431 76 C s + 274 0.120762 29 C s 288 0.120762 30 C s + 566 0.120762 55 C s 580 0.120762 56 C s + 70 0.082193 9 C s 84 0.082193 10 C s + + Vector 87 Occ=2.000000D+00 E=-8.559077D-01 Symmetry=b3u + MO Center= 5.1D-12, -1.2D-13, -2.5D-24, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.122781 9 C s 80 0.122781 10 C s + 774 -0.122781 75 C s 788 -0.122781 76 C s + 274 0.120101 29 C s 288 0.120101 30 C s + 566 -0.120101 55 C s 580 -0.120101 56 C s + 70 0.083434 9 C s 84 0.083434 10 C s + + Vector 88 Occ=2.000000D+00 E=-8.358533D-01 Symmetry=b1g + MO Center= -5.6D-16, -1.2D-11, -2.4D-25, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 228 0.094866 24 C s 242 -0.094866 25 C s + 612 -0.094866 60 C s 626 0.094866 61 C s + 38 0.093212 7 C s 52 -0.093212 8 C s + 802 -0.093212 77 C s 816 0.093212 78 C s + 302 -0.090304 31 C s 316 0.090304 32 C s + + Vector 89 Occ=2.000000D+00 E=-8.292544D-01 Symmetry=b2u + MO Center= 6.1D-15, -1.2D-11, -4.3D-25, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 302 -0.095509 31 C s 316 0.095509 32 C s + 538 -0.095509 53 C s 552 0.095509 54 C s + 38 0.093474 7 C s 52 -0.093474 8 C s + 802 0.093474 77 C s 816 -0.093474 78 C s + 112 -0.088071 14 C s 126 0.088071 15 C s + + Vector 90 Occ=2.000000D+00 E=-8.281747D-01 Symmetry=ag + MO Center= 8.3D-11, -4.5D-17, 2.6D-24, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.166152 28 N s 598 0.166152 57 N s + 260 0.147398 28 N s 594 0.147398 57 N s + 334 -0.126318 35 C s 348 -0.126318 36 C s + 506 -0.126318 49 C s 520 -0.126318 50 C s + 338 -0.118253 35 C s 352 -0.118253 36 C s + + Vector 91 Occ=2.000000D+00 E=-7.805066D-01 Symmetry=b1g + MO Center= 8.3D-16, -9.4D-14, -7.2D-27, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 363 0.121830 37 N px 377 -0.121830 38 N px + 479 0.121830 47 N px 493 -0.121830 48 N px + 421 -0.097714 42 C px 435 0.097714 43 C px + 390 0.094925 39 C s 404 -0.094925 40 C s + 450 -0.094925 45 C s 464 0.094925 46 C s + + Vector 92 Occ=2.000000D+00 E=-7.768442D-01 Symmetry=b3u + MO Center= 2.0D-11, 4.5D-12, 2.8D-24, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.144196 28 N s 598 -0.144196 57 N s + 366 0.121518 37 N s 380 0.121518 38 N s + 482 -0.121518 47 N s 496 -0.121518 48 N s + 260 0.118963 28 N s 594 -0.118963 57 N s + 390 -0.117004 39 C s 404 -0.117004 40 C s + + Vector 93 Occ=2.000000D+00 E=-7.742198D-01 Symmetry=ag + MO Center= 8.8D-13, 1.7D-17, -6.4D-25, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.080101 9 C s 80 -0.080101 10 C s + 774 -0.080101 75 C s 788 -0.080101 76 C s + 304 -0.079396 31 C py 318 0.079396 32 C py + 540 -0.079396 53 C py 554 0.079396 54 C py + 228 -0.078691 24 C s 242 -0.078691 25 C s + + Vector 94 Occ=2.000000D+00 E=-7.738282D-01 Symmetry=b3u + MO Center= 5.1D-12, 1.8D-12, 2.8D-26, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 336 0.086567 35 C py 350 -0.086567 36 C py + 508 -0.086567 49 C py 522 0.086567 50 C py + 66 0.075289 9 C s 80 0.075289 10 C s + 228 0.075427 24 C s 242 0.075427 25 C s + 612 -0.075427 60 C s 626 -0.075427 61 C s + + Vector 95 Occ=2.000000D+00 E=-7.633542D-01 Symmetry=b2u + MO Center= 1.3D-08, -6.2D-10, -4.0D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 302 0.080851 31 C s 316 -0.080851 32 C s + 538 0.080851 53 C s 552 -0.080851 54 C s + 38 0.080169 7 C s 52 -0.080169 8 C s + 802 0.080169 77 C s 816 -0.080169 78 C s + 229 -0.075207 24 C px 243 0.075207 25 C px + + Vector 96 Occ=2.000000D+00 E=-7.473186D-01 Symmetry=b1g + MO Center= -1.1D-08, -6.8D-10, -1.1D-13, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.103822 28 N py 596 -0.103822 57 N py + 363 -0.100779 37 N px 377 0.100779 38 N px + 479 -0.100779 47 N px 493 0.100779 48 N px + 421 0.095576 42 C px 435 -0.095576 43 C px + 302 -0.085632 31 C s 316 0.085632 32 C s + + Vector 97 Occ=2.000000D+00 E=-7.300890D-01 Symmetry=ag + MO Center= 9.7D-10, -1.4D-10, 5.9D-14, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 392 0.174929 39 C py 406 -0.174929 40 C py + 452 0.174929 45 C py 466 -0.174929 46 C py + 420 -0.159721 42 C s 434 -0.159721 43 C s + 424 -0.119666 42 C s 438 -0.119666 43 C s + 417 -0.100735 41 H s 447 -0.100735 44 H s + + Vector 98 Occ=2.000000D+00 E=-7.112237D-01 Symmetry=ag + MO Center= -5.9D-13, 1.8D-10, -8.6D-24, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.160555 20 N py 188 -0.160555 21 N py + 670 0.160555 64 N py 684 -0.160555 65 N py + 167 0.095003 18 H s 169 0.095003 19 H s + 695 0.095003 66 H s 697 0.095003 67 H s + 142 -0.079446 16 C py 156 0.079446 17 C py + + Vector 99 Occ=2.000000D+00 E=-7.108338D-01 Symmetry=b3u + MO Center= -2.3D-10, 3.1D-10, 4.6D-23, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.158740 20 N py 188 -0.158740 21 N py + 670 -0.158740 64 N py 684 0.158740 65 N py + 167 0.094451 18 H s 169 0.094451 19 H s + 695 -0.094451 66 H s 697 -0.094451 67 H s + 142 -0.080141 16 C py 156 0.080141 17 C py + + Vector 100 Occ=2.000000D+00 E=-7.074086D-01 Symmetry=b2u + MO Center= 3.9D-08, -2.3D-09, 4.7D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.091115 16 C s 154 0.091115 17 C s + 230 -0.090959 24 C py 244 -0.090959 25 C py + 614 -0.090959 60 C py 628 -0.090959 61 C py + 700 -0.091115 68 C s 714 0.091115 69 C s + 424 0.085460 42 C s 438 -0.085460 43 C s + + Vector 101 Occ=2.000000D+00 E=-7.033636D-01 Symmetry=b1g + MO Center= -2.6D-08, 8.8D-13, 5.9D-21, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.121587 20 N py 188 0.121587 21 N py + 670 -0.121587 64 N py 684 -0.121587 65 N py + 200 0.102318 22 C s 214 -0.102318 23 C s + 640 -0.102318 62 C s 654 0.102318 63 C s + 204 0.086431 22 C s 218 -0.086431 23 C s + + Vector 102 Occ=2.000000D+00 E=-7.024182D-01 Symmetry=b2u + MO Center= -1.4D-10, 5.0D-12, -1.2D-22, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.161853 20 N py 188 0.161853 21 N py + 670 0.161853 64 N py 684 0.161853 65 N py + 178 0.096574 20 N py 192 0.096574 21 N py + 674 0.096574 64 N py 688 0.096574 65 N py + 167 0.088651 18 H s 169 -0.088651 19 H s + + Vector 103 Occ=2.000000D+00 E=-6.958445D-01 Symmetry=b3u + MO Center= -5.5D-10, -2.8D-12, -2.4D-23, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.112126 20 N px 187 0.112126 21 N px + 669 0.112126 64 N px 683 0.112126 65 N px + 230 0.093921 24 C py 244 -0.093921 25 C py + 614 -0.093921 60 C py 628 0.093921 61 C py + 114 -0.090103 14 C py 128 0.090103 15 C py + + Vector 104 Occ=2.000000D+00 E=-6.957634D-01 Symmetry=b1g + MO Center= -1.5D-08, -1.4D-14, -3.4D-21, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.122260 20 N py 188 0.122260 21 N py + 670 -0.122260 64 N py 684 -0.122260 65 N py + 173 0.097926 20 N px 187 -0.097926 21 N px + 669 0.097926 64 N px 683 -0.097926 65 N px + 140 0.094498 16 C s 154 -0.094498 17 C s + + Vector 105 Occ=2.000000D+00 E=-6.932872D-01 Symmetry=ag + MO Center= -3.4D-13, 2.4D-09, -1.8D-23, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.146785 20 N px 187 0.146785 21 N px + 669 -0.146785 64 N px 683 -0.146785 65 N px + 230 0.108878 24 C py 244 -0.108878 25 C py + 614 0.108878 60 C py 628 -0.108878 61 C py + 114 -0.105194 14 C py 128 0.105194 15 C py + + Vector 106 Occ=2.000000D+00 E=-6.891624D-01 Symmetry=b3u + MO Center= -1.1D-10, 3.5D-10, -1.8D-23, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 229 0.101208 24 C px 243 0.101208 25 C px + 613 0.101208 60 C px 627 0.101208 61 C px + 67 0.089644 9 C px 81 0.089644 10 C px + 775 0.089644 75 C px 789 0.089644 76 C px + 173 -0.088959 20 N px 187 -0.088959 21 N px + + Vector 107 Occ=2.000000D+00 E=-6.878578D-01 Symmetry=b2u + MO Center= -1.8D-10, 2.0D-11, 8.1D-24, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.139357 29 C s 292 -0.139357 30 C s + 570 0.139357 55 C s 584 -0.139357 56 C s + 173 -0.134914 20 N px 187 0.134914 21 N px + 669 0.134914 64 N px 683 -0.134914 65 N px + 70 -0.125074 9 C s 84 0.125074 10 C s + + Vector 108 Occ=2.000000D+00 E=-6.865930D-01 Symmetry=b1g + MO Center= -7.6D-11, 2.6D-12, -4.9D-23, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.145342 29 C s 292 -0.145342 30 C s + 570 -0.145342 55 C s 584 0.145342 56 C s + 70 -0.126103 9 C s 84 0.126103 10 C s + 262 0.126354 28 N py 596 -0.126354 57 N py + 778 0.126103 75 C s 792 -0.126103 76 C s + + Vector 109 Occ=2.000000D+00 E=-6.847714D-01 Symmetry=ag + MO Center= 3.4D-10, -6.7D-10, 3.4D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 336 0.097834 35 C py 350 -0.097834 36 C py + 508 0.097834 49 C py 522 -0.097834 50 C py + 229 0.095435 24 C px 243 0.095435 25 C px + 613 -0.095435 60 C px 627 -0.095435 61 C px + 174 0.081391 20 N py 188 -0.081391 21 N py + + Vector 110 Occ=2.000000D+00 E=-6.753807D-01 Symmetry=b2u + MO Center= 2.2D-09, 5.5D-10, 2.2D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.151556 28 N py 596 0.151556 57 N py + 424 0.148927 42 C s 438 -0.148927 43 C s + 363 -0.125860 37 N px 377 0.125860 38 N px + 479 0.125860 47 N px 493 -0.125860 48 N px + 303 0.091488 31 C px 317 -0.091488 32 C px + + Vector 111 Occ=2.000000D+00 E=-6.651141D-01 Symmetry=ag + MO Center= 3.0D-10, 3.8D-10, -8.4D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 363 0.201325 37 N px 377 0.201325 38 N px + 479 -0.201325 47 N px 493 -0.201325 48 N px + 391 -0.136825 39 C px 405 -0.136825 40 C px + 451 0.136825 45 C px 465 0.136825 46 C px + 335 -0.118745 35 C px 349 -0.118745 36 C px + + Vector 112 Occ=2.000000D+00 E=-6.581111D-01 Symmetry=b1g + MO Center= -9.3D-10, 6.3D-13, 9.3D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.182397 11 N py 762 -0.182397 74 N py + 39 -0.125630 7 C px 53 0.125630 8 C px + 803 -0.125630 77 C px 817 0.125630 78 C px + 6 0.094429 3 C s 20 -0.094429 4 C s + 834 -0.094429 81 C s 848 0.094429 82 C s + + Vector 113 Occ=2.000000D+00 E=-6.568612D-01 Symmetry=b2u + MO Center= -7.0D-12, 9.5D-11, 1.0D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.173408 11 N py 762 0.173408 74 N py + 39 -0.120585 7 C px 53 0.120585 8 C px + 803 0.120585 77 C px 817 -0.120585 78 C px + 6 0.092921 3 C s 20 -0.092921 4 C s + 834 0.092921 81 C s 848 -0.092921 82 C s + + Vector 114 Occ=2.000000D+00 E=-6.522554D-01 Symmetry=b3u + MO Center= -7.2D-10, 4.0D-12, 2.6D-23, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 392 0.187999 39 C py 406 -0.187999 40 C py + 452 -0.187999 45 C py 466 0.187999 46 C py + 366 -0.105797 37 N s 380 -0.105797 38 N s + 482 0.105797 47 N s 496 0.105797 48 N s + 421 0.104356 42 C px 435 0.104356 43 C px + + Vector 115 Occ=2.000000D+00 E=-6.238754D-01 Symmetry=b1g + MO Center= -1.7D-09, 4.2D-13, -2.5D-23, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.186255 28 N py 596 -0.186255 57 N py + 303 0.143319 31 C px 317 -0.143319 32 C px + 539 0.143319 53 C px 553 -0.143319 54 C px + 421 -0.106036 42 C px 435 0.106036 43 C px + 275 0.097260 29 C px 289 -0.097260 30 C px + + Vector 116 Occ=2.000000D+00 E=-6.238676D-01 Symmetry=ag + MO Center= 6.1D-13, 1.3D-11, 7.5D-24, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.122731 3 C px 21 0.122731 4 C px + 835 -0.122731 81 C px 849 -0.122731 82 C px + 98 -0.107248 11 N s 764 -0.107248 74 N s + 173 -0.094939 20 N px 187 -0.094939 21 N px + 669 0.094939 64 N px 683 0.094939 65 N px + + Vector 117 Occ=2.000000D+00 E=-6.231964D-01 Symmetry=b3u + MO Center= 4.6D-10, 1.8D-12, -3.6D-24, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.118803 3 C px 21 0.118803 4 C px + 835 0.118803 81 C px 849 0.118803 82 C px + 336 0.108636 35 C py 350 -0.108636 36 C py + 508 -0.108636 49 C py 522 0.108636 50 C py + 98 -0.102868 11 N s 764 0.102868 74 N s + + Vector 118 Occ=2.000000D+00 E=-6.106580D-01 Symmetry=b3u + MO Center= -2.5D-10, 1.3D-11, -3.5D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.152790 3 C px 21 0.152790 4 C px + 835 0.152790 81 C px 849 0.152790 82 C px + 98 -0.090111 11 N s 764 0.090111 74 N s + 1 -0.088424 1 H s 3 -0.088424 2 H s + 861 0.088424 83 H s 863 0.088424 84 H s + + Vector 119 Occ=2.000000D+00 E=-6.103682D-01 Symmetry=ag + MO Center= -5.2D-12, 4.5D-12, 1.5D-24, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.151375 3 C px 21 0.151375 4 C px + 835 -0.151375 81 C px 849 -0.151375 82 C px + 68 -0.093442 9 C py 82 0.093442 10 C py + 776 -0.093442 75 C py 790 0.093442 76 C py + 1 -0.088415 1 H s 3 -0.088415 2 H s + + Vector 120 Occ=2.000000D+00 E=-6.082364D-01 Symmetry=b2u + MO Center= -9.9D-12, -1.1D-11, -8.9D-24, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.133752 28 N py 596 0.133752 57 N py + 275 0.121552 29 C px 289 -0.121552 30 C px + 567 -0.121552 55 C px 581 0.121552 56 C px + 70 0.114672 9 C s 84 -0.114672 10 C s + 778 0.114672 75 C s 792 -0.114672 76 C s + + Vector 121 Occ=2.000000D+00 E=-5.890775D-01 Symmetry=b1g + MO Center= -9.7D-11, 6.1D-14, 2.5D-23, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.121245 29 C s 292 -0.121245 30 C s + 570 -0.121245 55 C s 584 0.121245 56 C s + 338 -0.116594 35 C s 352 0.116594 36 C s + 510 0.116594 49 C s 524 -0.116594 50 C s + 421 0.111094 42 C px 435 -0.111094 43 C px + + Vector 122 Occ=2.000000D+00 E=-5.886194D-01 Symmetry=b3u + MO Center= -2.3D-11, 1.5D-11, -8.6D-24, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 391 -0.131014 39 C px 405 -0.131014 40 C px + 451 -0.131014 45 C px 465 -0.131014 46 C px + 363 0.127553 37 N px 377 0.127553 38 N px + 479 0.127553 47 N px 493 0.127553 48 N px + 276 0.124294 29 C py 290 -0.124294 30 C py + + Vector 123 Occ=2.000000D+00 E=-5.872132D-01 Symmetry=b1u + MO Center= 1.6D-08, -1.8D-10, -3.3D-12, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.141501 37 N pz 379 0.141501 38 N pz + 481 0.141501 47 N pz 495 0.141501 48 N pz + 337 0.140488 35 C pz 351 0.140488 36 C pz + 509 0.140488 49 C pz 523 0.140488 50 C pz + 393 0.130421 39 C pz 407 0.130421 40 C pz + + Vector 124 Occ=2.000000D+00 E=-5.867244D-01 Symmetry=ag + MO Center= 3.5D-09, -3.8D-10, 4.7D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.140425 29 C py 290 -0.140425 30 C py + 568 0.140425 55 C py 582 -0.140425 56 C py + 304 -0.110543 31 C py 318 0.110543 32 C py + 424 0.110476 42 C s 438 0.110476 43 C s + 540 -0.110543 53 C py 554 0.110543 54 C py + + Vector 125 Occ=2.000000D+00 E=-5.767196D-01 Symmetry=b2g + MO Center= -1.2D-08, -3.6D-10, -2.1D-12, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 0.153388 35 C pz 351 0.153388 36 C pz + 509 -0.153388 49 C pz 523 -0.153388 50 C pz + 365 0.129875 37 N pz 379 0.129875 38 N pz + 481 -0.129875 47 N pz 495 -0.129875 48 N pz + 263 0.115281 28 N pz 305 0.114865 31 C pz + + Vector 126 Occ=2.000000D+00 E=-5.638615D-01 Symmetry=b2u + MO Center= 7.8D-09, 6.6D-11, 1.0D-11, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 0.149910 42 C s 438 -0.149910 43 C s + 335 0.135357 35 C px 349 -0.135357 36 C px + 507 -0.135357 49 C px 521 0.135357 50 C px + 303 -0.130330 31 C px 317 0.130330 32 C px + 539 0.130330 53 C px 553 -0.130330 54 C px + + Vector 127 Occ=2.000000D+00 E=-5.617988D-01 Symmetry=b3u + MO Center= -3.6D-10, -7.0D-12, 2.8D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.096264 16 C py 156 0.096264 17 C py + 702 0.096264 68 C py 716 -0.096264 69 C py + 67 0.092839 9 C px 81 0.092839 10 C px + 275 -0.092886 29 C px 289 -0.092886 30 C px + 567 -0.092886 55 C px 581 -0.092886 56 C px + + Vector 128 Occ=2.000000D+00 E=-5.611841D-01 Symmetry=ag + MO Center= -1.4D-12, 6.3D-11, 3.9D-15, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.113253 16 C py 156 -0.113253 17 C py + 702 0.113253 68 C py 716 -0.113253 69 C py + 174 0.095586 20 N py 188 -0.095586 21 N py + 670 0.095586 64 N py 684 -0.095586 65 N py + 114 -0.091984 14 C py 128 0.091984 15 C py + + Vector 129 Occ=2.000000D+00 E=-5.570006D-01 Symmetry=b1u + MO Center= -3.1D-09, 6.9D-17, -4.6D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.152188 20 N pz 189 0.152188 21 N pz + 671 0.152188 64 N pz 685 0.152188 65 N pz + 115 0.110298 14 C pz 129 0.110298 15 C pz + 731 0.110298 70 C pz 745 0.110298 71 C pz + 231 0.105823 24 C pz 245 0.105823 25 C pz + + Vector 130 Occ=2.000000D+00 E=-5.538488D-01 Symmetry=b2g + MO Center= 3.5D-11, 4.5D-17, -4.8D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.148991 20 N pz 189 0.148991 21 N pz + 671 -0.148991 64 N pz 685 -0.148991 65 N pz + 115 0.112182 14 C pz 129 0.112182 15 C pz + 731 -0.112182 70 C pz 745 -0.112182 71 C pz + 231 0.096571 24 C pz 245 0.096571 25 C pz + + Vector 131 Occ=2.000000D+00 E=-5.519994D-01 Symmetry=b3g + MO Center= 2.2D-16, 6.5D-11, -1.1D-11, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.172856 20 N pz 189 -0.172856 21 N pz + 671 0.172856 64 N pz 685 -0.172856 65 N pz + 231 0.123558 24 C pz 245 -0.123558 25 C pz + 615 0.123558 60 C pz 629 -0.123558 61 C pz + 115 0.120608 14 C pz 129 -0.120608 15 C pz + + Vector 132 Occ=2.000000D+00 E=-5.519947D-01 Symmetry=au + MO Center= -2.9D-15, 3.0D-10, -8.5D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.172885 20 N pz 189 -0.172885 21 N pz + 671 -0.172885 64 N pz 685 0.172885 65 N pz + 231 0.123565 24 C pz 245 -0.123565 25 C pz + 615 -0.123565 60 C pz 629 0.123565 61 C pz + 115 0.120631 14 C pz 129 -0.120631 15 C pz + + Vector 133 Occ=2.000000D+00 E=-5.502718D-01 Symmetry=b3u + MO Center= -2.7D-09, 2.5D-12, 1.5D-12, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.178197 42 C px 435 0.178197 43 C px + 391 -0.135808 39 C px 405 -0.135808 40 C px + 451 -0.135808 45 C px 465 -0.135808 46 C px + 338 -0.100009 35 C s 352 -0.100009 36 C s + 510 0.100009 49 C s 524 0.100009 50 C s + + Vector 134 Occ=2.000000D+00 E=-5.480936D-01 Symmetry=b1g + MO Center= -1.1D-09, -1.3D-12, -4.0D-22, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.121620 20 N py 188 0.121620 21 N py + 670 -0.121620 64 N py 684 -0.121620 65 N py + 202 0.112081 22 C py 216 0.112081 23 C py + 642 -0.112081 62 C py 656 -0.112081 63 C py + 67 -0.102564 9 C px 81 0.102564 10 C px + + Vector 135 Occ=2.000000D+00 E=-5.480102D-01 Symmetry=b2u + MO Center= 4.8D-13, 1.4D-10, -7.1D-24, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.123937 20 N py 188 0.123937 21 N py + 670 0.123937 64 N py 684 0.123937 65 N py + 202 0.113266 22 C py 216 0.113266 23 C py + 642 0.113266 62 C py 656 0.113266 63 C py + 230 -0.096280 24 C py 244 -0.096280 25 C py + + Vector 136 Occ=2.000000D+00 E=-5.470835D-01 Symmetry=b2u + MO Center= 2.4D-12, 1.3D-10, 2.2D-24, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.312742 42 C py 436 0.312742 43 C py + 417 -0.184474 41 H s 447 0.184474 44 H s + 418 -0.157085 41 H s 448 0.157085 44 H s + 394 0.121853 39 C s 408 -0.121853 40 C s + 454 0.121853 45 C s 468 -0.121853 46 C s + + Vector 137 Occ=2.000000D+00 E=-5.426217D-01 Symmetry=b1g + MO Center= 9.5D-08, -1.7D-09, -1.0D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.101780 16 C py 156 -0.101780 17 C py + 702 0.101780 68 C py 716 0.101780 69 C py + 113 0.099701 14 C px 127 -0.099701 15 C px + 729 0.099701 70 C px 743 -0.099701 71 C px + 174 -0.097429 20 N py 188 -0.097429 21 N py + + Vector 138 Occ=2.000000D+00 E=-5.390238D-01 Symmetry=b2u + MO Center= -9.9D-08, 3.6D-11, 6.9D-22, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.112246 16 C px 155 -0.112246 17 C px + 701 -0.112246 68 C px 715 0.112246 69 C px + 304 -0.101602 31 C py 318 -0.101602 32 C py + 540 -0.101602 53 C py 554 -0.101602 54 C py + 142 0.094518 16 C py 156 0.094518 17 C py + + Vector 139 Occ=2.000000D+00 E=-5.388098D-01 Symmetry=ag + MO Center= 7.8D-14, -4.4D-12, 3.6D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.103349 20 N py 188 -0.103349 21 N py + 670 0.103349 64 N py 684 -0.103349 65 N py + 202 0.099559 22 C py 216 -0.099559 23 C py + 642 0.099559 62 C py 656 -0.099559 63 C py + 67 0.087295 9 C px 81 0.087295 10 C px + + Vector 140 Occ=2.000000D+00 E=-5.354008D-01 Symmetry=b3u + MO Center= 1.8D-09, -2.7D-09, -2.8D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 0.103298 22 C py 216 -0.103298 23 C py + 642 -0.103298 62 C py 656 0.103298 63 C py + 421 0.098891 42 C px 435 0.098891 43 C px + 67 0.095196 9 C px 81 0.095196 10 C px + 775 0.095196 75 C px 789 0.095196 76 C px + + Vector 141 Occ=2.000000D+00 E=-5.256268D-01 Symmetry=b1u + MO Center= -7.0D-10, 7.8D-18, -5.6D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 -0.135131 28 N pz 597 -0.135131 57 N pz + 97 0.128202 11 N pz 763 0.128202 74 N pz + 41 0.114790 7 C pz 55 0.114790 8 C pz + 805 0.114790 77 C pz 819 0.114790 78 C pz + 305 -0.110241 31 C pz 319 -0.110241 32 C pz + + Vector 142 Occ=2.000000D+00 E=-5.229643D-01 Symmetry=ag + MO Center= -1.7D-09, -2.0D-11, -5.5D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.144428 3 C py 22 -0.144428 4 C py + 836 0.144428 81 C py 850 -0.144428 82 C py + 275 0.120454 29 C px 289 0.120454 30 C px + 567 -0.120454 55 C px 581 -0.120454 56 C px + 70 0.103950 9 C s 84 0.103950 10 C s + + Vector 143 Occ=2.000000D+00 E=-5.217298D-01 Symmetry=b1g + MO Center= 5.9D-08, 2.5D-09, 1.7D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.147673 22 C px 215 -0.147673 23 C px + 641 0.147673 62 C px 655 -0.147673 63 C px + 141 -0.134246 16 C px 155 0.134246 17 C px + 701 -0.134246 68 C px 715 0.134246 69 C px + 421 0.102835 42 C px 435 -0.102835 43 C px + + Vector 144 Occ=2.000000D+00 E=-5.209242D-01 Symmetry=b3u + MO Center= -3.8D-10, -3.7D-10, -1.8D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.141038 3 C py 22 -0.141038 4 C py + 836 -0.141038 81 C py 850 0.141038 82 C py + 275 0.113421 29 C px 289 0.113421 30 C px + 567 0.113421 55 C px 581 0.113421 56 C px + 70 0.109308 9 C s 84 0.109308 10 C s + + Vector 145 Occ=2.000000D+00 E=-5.183540D-01 Symmetry=b2g + MO Center= 4.3D-08, -9.2D-11, 6.1D-13, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.182262 11 N pz 763 -0.182262 74 N pz + 41 0.158460 7 C pz 55 0.158460 8 C pz + 805 -0.158460 77 C pz 819 -0.158460 78 C pz + 9 0.113201 3 C pz 23 0.113201 4 C pz + 837 -0.113201 81 C pz 851 -0.113201 82 C pz + + Vector 146 Occ=2.000000D+00 E=-5.170300D-01 Symmetry=b2u + MO Center= -4.2D-08, -6.2D-10, -9.6D-14, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.128719 22 C px 215 -0.128719 23 C px + 641 -0.128719 62 C px 655 0.128719 63 C px + 114 -0.099203 14 C py 128 -0.099203 15 C py + 730 -0.099203 70 C py 744 -0.099203 71 C py + 141 -0.092129 16 C px 155 0.092129 17 C px + + Vector 147 Occ=2.000000D+00 E=-5.113531D-01 Symmetry=b1u + MO Center= -3.6D-08, -4.9D-11, 1.8D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.141585 11 N pz 763 0.141585 74 N pz + 41 0.119177 7 C pz 55 0.119177 8 C pz + 805 0.119177 77 C pz 819 0.119177 78 C pz + 263 0.114680 28 N pz 597 0.114680 57 N pz + 175 -0.093071 20 N pz 189 -0.093071 21 N pz + + Vector 148 Occ=2.000000D+00 E=-5.089160D-01 Symmetry=b1g + MO Center= -1.8D-08, 5.5D-10, 1.1D-22, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.132062 42 C px 435 -0.132062 43 C px + 142 -0.108206 16 C py 156 -0.108206 17 C py + 702 0.108206 68 C py 716 0.108206 69 C py + 391 -0.104798 39 C px 405 0.104798 40 C px + 451 -0.104798 45 C px 465 0.104798 46 C px + + Vector 149 Occ=2.000000D+00 E=-5.085799D-01 Symmetry=ag + MO Center= 1.5D-08, -9.7D-10, -4.9D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.152924 42 C py 436 -0.152924 43 C py + 141 0.132122 16 C px 155 0.132122 17 C px + 701 -0.132122 68 C px 715 -0.132122 69 C px + 201 -0.120725 22 C px 215 -0.120725 23 C px + 641 0.120725 62 C px 655 0.120725 63 C px + + Vector 150 Occ=2.000000D+00 E=-5.014774D-01 Symmetry=b3u + MO Center= -1.5D-08, 7.8D-10, -1.5D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.133313 16 C px 155 0.133313 17 C px + 701 0.133313 68 C px 715 0.133313 69 C px + 201 -0.127578 22 C px 215 -0.127578 23 C px + 641 -0.127578 62 C px 655 -0.127578 63 C px + 275 -0.119617 29 C px 289 -0.119617 30 C px + + Vector 151 Occ=2.000000D+00 E=-4.966279D-01 Symmetry=b2u + MO Center= -9.5D-10, 6.4D-10, -1.1D-22, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.140759 28 N py 275 -0.140606 29 C px + 289 0.140606 30 C px 567 0.140606 55 C px + 581 -0.140606 56 C px 596 0.140759 57 N py + 229 0.113038 24 C px 243 -0.113038 25 C px + 613 -0.113038 60 C px 627 0.113038 61 C px + + Vector 152 Occ=2.000000D+00 E=-4.947055D-01 Symmetry=ag + MO Center= 1.4D-10, 2.7D-10, -8.1D-13, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.144306 42 C py 436 -0.144306 43 C py + 392 -0.107816 39 C py 406 0.107816 40 C py + 452 -0.107816 45 C py 466 0.107816 46 C py + 173 0.100353 20 N px 187 0.100353 21 N px + 669 -0.100353 64 N px 683 -0.100353 65 N px + + Vector 153 Occ=2.000000D+00 E=-4.899007D-01 Symmetry=b3u + MO Center= -2.6D-10, 4.0D-10, 5.2D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 230 -0.128347 24 C py 244 0.128347 25 C py + 614 0.128347 60 C py 628 -0.128347 61 C py + 202 0.121101 22 C py 216 -0.121101 23 C py + 642 -0.121101 62 C py 656 0.121101 63 C py + 173 -0.101001 20 N px 187 -0.101001 21 N px + + Vector 154 Occ=2.000000D+00 E=-4.888119D-01 Symmetry=b2g + MO Center= -5.5D-09, -8.8D-11, -2.5D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.204980 28 N pz 597 -0.204980 57 N pz + 305 0.139674 31 C pz 319 0.139674 32 C pz + 541 -0.139674 53 C pz 555 -0.139674 54 C pz + 267 0.125177 28 N pz 601 -0.125177 57 N pz + 393 -0.121239 39 C pz 407 -0.121239 40 C pz + + Vector 155 Occ=2.000000D+00 E=-4.876527D-01 Symmetry=ag + MO Center= -1.7D-11, 4.7D-11, -2.0D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 -0.123508 42 C py 436 0.123508 43 C py + 230 0.120408 24 C py 244 -0.120408 25 C py + 614 0.120408 60 C py 628 -0.120408 61 C py + 202 -0.104744 22 C py 216 0.104744 23 C py + 642 -0.104744 62 C py 656 0.104744 63 C py + + Vector 156 Occ=2.000000D+00 E=-4.854126D-01 Symmetry=b1g + MO Center= -3.0D-10, 1.8D-10, -4.0D-22, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.160622 42 C px 435 -0.160622 43 C px + 262 0.147924 28 N py 596 -0.147924 57 N py + 391 -0.142473 39 C px 405 0.142473 40 C px + 451 -0.142473 45 C px 465 0.142473 46 C px + 363 0.134058 37 N px 377 -0.134058 38 N px + + Vector 157 Occ=2.000000D+00 E=-4.784963D-01 Symmetry=b3g + MO Center= 8.1D-09, 8.3D-11, -2.2D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.204241 37 N pz 379 -0.204241 38 N pz + 481 0.204241 47 N pz 495 -0.204241 48 N pz + 369 0.126842 37 N pz 383 -0.126842 38 N pz + 485 0.126842 47 N pz 499 -0.126842 48 N pz + 423 0.124176 42 C pz 437 -0.124176 43 C pz + + Vector 158 Occ=2.000000D+00 E=-4.767113D-01 Symmetry=b2u + MO Center= 5.4D-11, -3.1D-11, 9.0D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.153505 29 C py 290 0.153505 30 C py + 568 0.153505 55 C py 582 0.153505 56 C py + 304 -0.149321 31 C py 318 -0.149321 32 C py + 540 -0.149321 53 C py 554 -0.149321 54 C py + 230 -0.128337 24 C py 244 -0.128337 25 C py + + Vector 159 Occ=2.000000D+00 E=-4.766373D-01 Symmetry=b3u + MO Center= 1.9D-10, 2.0D-10, -4.9D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.196200 3 C py 22 -0.196200 4 C py + 836 -0.196200 81 C py 850 0.196200 82 C py + 114 -0.113037 14 C py 128 0.113037 15 C py + 730 0.113037 70 C py 744 -0.113037 71 C py + 142 0.102957 16 C py 156 -0.102957 17 C py + + Vector 160 Occ=2.000000D+00 E=-4.765427D-01 Symmetry=ag + MO Center= -1.1D-10, 3.3D-10, -5.1D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.194066 3 C py 22 -0.194066 4 C py + 836 0.194066 81 C py 850 -0.194066 82 C py + 114 -0.112887 14 C py 128 0.112887 15 C py + 730 -0.112887 70 C py 744 0.112887 71 C py + 142 0.104164 16 C py 156 -0.104164 17 C py + + Vector 161 Occ=2.000000D+00 E=-4.755410D-01 Symmetry=b1g + MO Center= -4.9D-11, -1.1D-11, -2.4D-21, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.145348 29 C py 290 0.145348 30 C py + 568 -0.145348 55 C py 582 -0.145348 56 C py + 304 -0.143256 31 C py 318 -0.143256 32 C py + 540 0.143256 53 C py 554 0.143256 54 C py + 230 -0.131681 24 C py 244 -0.131681 25 C py + + Vector 162 Occ=2.000000D+00 E=-4.710940D-01 Symmetry=b2u + MO Center= -1.0D-11, 2.8D-10, -1.6D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.187068 11 N py 762 0.187068 74 N py + 68 0.132368 9 C py 82 0.132368 10 C py + 776 0.132368 75 C py 790 0.132368 76 C py + 40 -0.122202 7 C py 54 -0.122202 8 C py + 804 -0.122202 77 C py 818 -0.122202 78 C py + + Vector 163 Occ=2.000000D+00 E=-4.710073D-01 Symmetry=b1g + MO Center= 2.2D-11, 1.7D-10, -8.3D-22, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.187020 11 N py 762 -0.187020 74 N py + 68 0.132340 9 C py 82 0.132340 10 C py + 776 -0.132340 75 C py 790 -0.132340 76 C py + 40 -0.122223 7 C py 54 -0.122223 8 C py + 804 0.122223 77 C py 818 0.122223 78 C py + + Vector 164 Occ=2.000000D+00 E=-4.647344D-01 Symmetry=au + MO Center= -4.4D-09, -6.6D-11, -1.7D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.198964 37 N pz 379 -0.198964 38 N pz + 481 -0.198964 47 N pz 495 0.198964 48 N pz + 337 0.129384 35 C pz 351 -0.129384 36 C pz + 509 -0.129384 49 C pz 523 0.129384 50 C pz + 369 0.123939 37 N pz 383 -0.123939 38 N pz + + Vector 165 Occ=2.000000D+00 E=-4.605183D-01 Symmetry=b1g + MO Center= -6.0D-11, -2.1D-12, 3.9D-13, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.173630 3 C px 21 -0.173630 4 C px + 835 0.173630 81 C px 849 -0.173630 82 C px + 39 -0.146759 7 C px 53 0.146759 8 C px + 803 -0.146759 77 C px 817 0.146759 78 C px + 40 0.120782 7 C py 54 0.120782 8 C py + + Vector 166 Occ=2.000000D+00 E=-4.605183D-01 Symmetry=b2u + MO Center= -9.1D-11, 1.4D-10, 7.3D-14, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.173626 3 C px 21 -0.173626 4 C px + 835 -0.173626 81 C px 849 0.173626 82 C px + 39 -0.146750 7 C px 53 0.146750 8 C px + 803 0.146750 77 C px 817 -0.146750 78 C px + 40 0.120799 7 C py 54 0.120799 8 C py + + Vector 167 Occ=2.000000D+00 E=-4.386753D-01 Symmetry=b3g + MO Center= 4.9D-08, -7.4D-10, 4.1D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.127646 9 C pz 83 -0.127646 10 C pz + 777 0.127646 75 C pz 791 -0.127646 76 C pz + 277 -0.123037 29 C pz 291 0.123037 30 C pz + 569 -0.123037 55 C pz 583 0.123037 56 C pz + 115 0.108901 14 C pz 129 -0.108901 15 C pz + + Vector 168 Occ=2.000000D+00 E=-4.339723D-01 Symmetry=b1g + MO Center= -1.1D-11, 3.7D-12, -1.4D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.272147 37 N py 378 0.272147 38 N py + 480 -0.272147 47 N py 494 -0.272147 48 N py + 368 0.201682 37 N py 382 0.201682 38 N py + 484 -0.201682 47 N py 498 -0.201682 48 N py + 394 0.120618 39 C s 408 -0.120618 40 C s + + Vector 169 Occ=2.000000D+00 E=-4.323372D-01 Symmetry=au + MO Center= -5.2D-08, -4.5D-10, 1.9D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.133773 37 N pz 379 -0.133773 38 N pz + 481 -0.133773 47 N pz 495 0.133773 48 N pz + 69 0.131535 9 C pz 83 -0.131535 10 C pz + 777 -0.131535 75 C pz 791 0.131535 76 C pz + 231 -0.106171 24 C pz 245 0.106171 25 C pz + + Vector 170 Occ=2.000000D+00 E=-4.313977D-01 Symmetry=b2u + MO Center= -3.8D-11, 4.2D-11, -4.2D-13, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.273746 37 N py 378 0.273746 38 N py + 480 0.273746 47 N py 494 0.273746 48 N py + 368 0.199154 37 N py 382 0.199154 38 N py + 484 0.199154 47 N py 498 0.199154 48 N py + 338 0.120848 35 C s 352 -0.120848 36 C s + + Vector 171 Occ=2.000000D+00 E=-4.234720D-01 Symmetry=b1u + MO Center= -1.9D-09, 2.0D-10, -4.9D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 -0.160697 35 C pz 351 -0.160697 36 C pz + 509 -0.160697 49 C pz 523 -0.160697 50 C pz + 263 0.149291 28 N pz 597 0.149291 57 N pz + 423 0.142719 42 C pz 437 0.142719 43 C pz + 365 -0.113434 37 N pz 379 -0.113434 38 N pz + + Vector 172 Occ=2.000000D+00 E=-3.982061D-01 Symmetry=ag + MO Center= -1.5D-10, -2.0D-11, 1.8D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 261 0.324171 28 N px 595 -0.324171 57 N px + 265 0.241584 28 N px 599 -0.241584 57 N px + 338 -0.149205 35 C s 352 -0.149205 36 C s + 510 -0.149205 49 C s 524 -0.149205 50 C s + 364 0.126791 37 N py 378 -0.126791 38 N py + + Vector 173 Occ=2.000000D+00 E=-3.956122D-01 Symmetry=b3u + MO Center= -1.8D-10, 1.9D-11, -1.5D-13, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 261 0.321468 28 N px 595 0.321468 57 N px + 265 0.240784 28 N px 599 0.240784 57 N px + 338 -0.142663 35 C s 352 -0.142663 36 C s + 510 0.142663 49 C s 524 0.142663 50 C s + 364 0.129011 37 N py 378 -0.129011 38 N py + + Vector 174 Occ=2.000000D+00 E=-3.869606D-01 Symmetry=b2g + MO Center= 1.2D-07, 5.6D-10, 2.3D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.144781 14 C pz 129 0.144781 15 C pz + 231 -0.145157 24 C pz 245 -0.145157 25 C pz + 615 0.145157 60 C pz 629 0.145157 61 C pz + 731 -0.144781 70 C pz 745 -0.144781 71 C pz + 69 0.109174 9 C pz 83 0.109174 10 C pz + + Vector 175 Occ=2.000000D+00 E=-3.849538D-01 Symmetry=b3g + MO Center= 3.9D-08, -3.6D-10, -2.1D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 305 0.133530 31 C pz 319 -0.133530 32 C pz + 541 0.133530 53 C pz 555 -0.133530 54 C pz + 41 0.129611 7 C pz 55 -0.129611 8 C pz + 805 0.129611 77 C pz 819 -0.129611 78 C pz + 69 0.122972 9 C pz 83 -0.122972 10 C pz + + Vector 176 Occ=2.000000D+00 E=-3.831939D-01 Symmetry=b1u + MO Center= -1.1D-07, 5.8D-10, -8.1D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.160882 28 N pz 597 0.160882 57 N pz + 231 -0.138658 24 C pz 245 -0.138658 25 C pz + 615 -0.138658 60 C pz 629 -0.138658 61 C pz + 115 0.135579 14 C pz 129 0.135579 15 C pz + 731 0.135579 70 C pz 745 0.135579 71 C pz + + Vector 177 Occ=2.000000D+00 E=-3.762578D-01 Symmetry=au + MO Center= -3.6D-08, -6.6D-10, -2.6D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.129416 7 C pz 55 -0.129416 8 C pz + 805 -0.129416 77 C pz 819 0.129416 78 C pz + 305 0.128772 31 C pz 319 -0.128772 32 C pz + 541 -0.128772 53 C pz 555 0.128772 54 C pz + 277 0.126714 29 C pz 291 -0.126714 30 C pz + + Vector 178 Occ=2.000000D+00 E=-3.738987D-01 Symmetry=b3u + MO Center= -2.7D-11, 6.0D-12, 7.4D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.349148 11 N px 761 0.349148 74 N px + 99 0.252205 11 N px 765 0.252205 74 N px + 98 0.151621 11 N s 764 -0.151621 74 N s + 39 -0.121584 7 C px 53 -0.121584 8 C px + 803 -0.121584 77 C px 817 -0.121584 78 C px + + Vector 179 Occ=2.000000D+00 E=-3.738970D-01 Symmetry=ag + MO Center= 1.8D-11, -1.9D-12, 1.8D-12, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.349137 11 N px 761 -0.349137 74 N px + 99 0.252147 11 N px 765 -0.252147 74 N px + 98 0.151662 11 N s 764 0.151662 74 N s + 39 -0.121583 7 C px 53 -0.121583 8 C px + 803 0.121583 77 C px 817 0.121583 78 C px + + Vector 180 Occ=2.000000D+00 E=-3.703804D-01 Symmetry=b2g + MO Center= -7.2D-10, 4.4D-10, 2.3D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.189445 20 N pz 189 0.189445 21 N pz + 671 -0.189445 64 N pz 685 -0.189445 65 N pz + 143 -0.168994 16 C pz 157 -0.168994 17 C pz + 703 0.168994 68 C pz 717 0.168994 69 C pz + 203 -0.164150 22 C pz 217 -0.164150 23 C pz + + Vector 181 Occ=2.000000D+00 E=-3.698494D-01 Symmetry=b1u + MO Center= 2.2D-11, 1.7D-11, -3.9D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.191853 20 N pz 189 0.191853 21 N pz + 671 0.191853 64 N pz 685 0.191853 65 N pz + 143 -0.171882 16 C pz 157 -0.171882 17 C pz + 703 -0.171882 68 C pz 717 -0.171882 69 C pz + 203 -0.158309 22 C pz 217 -0.158309 23 C pz + + Vector 182 Occ=2.000000D+00 E=-3.689426D-01 Symmetry=b3g + MO Center= -7.7D-10, 4.0D-11, 6.3D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.196033 20 N pz 189 -0.196033 21 N pz + 671 0.196033 64 N pz 685 -0.196033 65 N pz + 143 -0.167783 16 C pz 157 0.167783 17 C pz + 703 -0.167783 68 C pz 717 0.167783 69 C pz + 203 -0.165534 22 C pz 217 0.165534 23 C pz + + Vector 183 Occ=2.000000D+00 E=-3.686193D-01 Symmetry=au + MO Center= -5.7D-10, -3.7D-12, -4.1D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.206286 20 N pz 189 -0.206286 21 N pz + 671 -0.206286 64 N pz 685 0.206286 65 N pz + 179 0.164024 20 N pz 193 -0.164024 21 N pz + 675 -0.164024 64 N pz 689 0.164024 65 N pz + 143 -0.155862 16 C pz 157 0.155862 17 C pz + + Vector 184 Occ=2.000000D+00 E=-3.485570D-01 Symmetry=b3u + MO Center= -6.2D-09, -1.8D-11, 9.0D-13, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.214537 37 N py 378 -0.214537 38 N py + 480 -0.214537 47 N py 494 0.214537 48 N py + 368 0.170875 37 N py 382 -0.170875 38 N py + 484 -0.170875 47 N py 498 0.170875 48 N py + 336 -0.161363 35 C py 350 0.161363 36 C py + + Vector 185 Occ=2.000000D+00 E=-3.479224D-01 Symmetry=ag + MO Center= 6.2D-09, -1.3D-11, -1.2D-13, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.211293 37 N py 378 -0.211293 38 N py + 480 0.211293 47 N py 494 -0.211293 48 N py + 368 0.169641 37 N py 382 -0.169641 38 N py + 484 0.169641 47 N py 498 -0.169641 48 N py + 336 -0.154227 35 C py 350 0.154227 36 C py + + Vector 186 Occ=2.000000D+00 E=-3.430683D-01 Symmetry=b2g + MO Center= 7.1D-11, 1.8D-11, -5.7D-13, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -0.247045 11 N pz 763 0.247045 74 N pz + 9 0.225787 3 C pz 23 0.225787 4 C pz + 837 -0.225787 81 C pz 851 -0.225787 82 C pz + 101 -0.186494 11 N pz 767 0.186494 74 N pz + 13 0.167340 3 C pz 27 0.167340 4 C pz + + Vector 187 Occ=2.000000D+00 E=-3.428149D-01 Symmetry=b1u + MO Center= 1.9D-10, 2.5D-11, 5.6D-14, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.252042 11 N pz 763 0.252042 74 N pz + 9 -0.226905 3 C pz 23 -0.226905 4 C pz + 837 -0.226905 81 C pz 851 -0.226905 82 C pz + 101 0.190113 11 N pz 767 0.190113 74 N pz + 13 -0.168369 3 C pz 27 -0.168369 4 C pz + + Vector 188 Occ=2.000000D+00 E=-3.359138D-01 Symmetry=b2g + MO Center= -6.2D-10, -3.6D-12, 6.2D-13, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 393 0.222200 39 C pz 407 0.222200 40 C pz + 453 -0.222200 45 C pz 467 -0.222200 46 C pz + 337 -0.177906 35 C pz 351 -0.177906 36 C pz + 509 0.177906 49 C pz 523 0.177906 50 C pz + 263 0.174925 28 N pz 597 -0.174925 57 N pz + + Vector 189 Occ=2.000000D+00 E=-3.247121D-01 Symmetry=b3g + MO Center= -9.9D-10, -9.1D-11, -5.8D-13, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 423 0.275338 42 C pz 437 -0.275338 43 C pz + 427 0.209740 42 C pz 441 -0.209740 43 C pz + 365 -0.137344 37 N pz 379 0.137344 38 N pz + 481 -0.137344 47 N pz 495 0.137344 48 N pz + 393 0.104226 39 C pz 407 -0.104226 40 C pz + + Vector 190 Occ=2.000000D+00 E=-2.664051D-01 Symmetry=b1u + MO Center= 1.1D-10, 2.9D-10, -3.1D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.167512 29 C pz 291 0.167512 30 C pz + 569 0.167512 55 C pz 583 0.167512 56 C pz + 263 -0.160111 28 N pz 597 -0.160111 57 N pz + 69 0.155345 9 C pz 83 0.155345 10 C pz + 777 0.155345 75 C pz 791 0.155345 76 C pz + + Vector 191 Occ=2.000000D+00 E=-2.660085D-01 Symmetry=b2g + MO Center= 1.3D-10, 2.7D-10, -1.2D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.168444 29 C pz 291 0.168444 30 C pz + 569 -0.168444 55 C pz 583 -0.168444 56 C pz + 69 0.156089 9 C pz 83 0.156089 10 C pz + 777 -0.156089 75 C pz 791 -0.156089 76 C pz + 263 -0.150648 28 N pz 597 0.150648 57 N pz + + Vector 192 Occ=2.000000D+00 E=-2.628874D-01 Symmetry=au + MO Center= -6.7D-10, 1.2D-10, 3.5D-15, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.147532 7 C pz 55 -0.147532 8 C pz + 805 -0.147532 77 C pz 819 0.147532 78 C pz + 115 -0.142009 14 C pz 129 0.142009 15 C pz + 731 0.142009 70 C pz 745 -0.142009 71 C pz + 305 -0.138045 31 C pz 319 0.138045 32 C pz + + Vector 193 Occ=2.000000D+00 E=-2.555490D-01 Symmetry=b3g + MO Center= 1.0D-10, -2.2D-11, -3.4D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.139691 7 C pz 55 -0.139691 8 C pz + 805 0.139691 77 C pz 819 -0.139691 78 C pz + 115 -0.137500 14 C pz 129 0.137500 15 C pz + 305 -0.137480 31 C pz 319 0.137480 32 C pz + 541 -0.137480 53 C pz 555 0.137480 54 C pz + + Vector 194 Occ=0.000000D+00 E=-5.555487D-02 Symmetry=b1u + MO Center= 2.4D-08, -1.8D-10, -6.0D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.185965 28 N pz 597 0.185965 57 N pz + 267 0.184573 28 N pz 601 0.184573 57 N pz + 365 0.151808 37 N pz 379 0.151808 38 N pz + 481 0.151808 47 N pz 495 0.151808 48 N pz + 427 -0.144858 42 C pz 441 -0.144858 43 C pz + + Vector 195 Occ=0.000000D+00 E=-4.367392D-02 Symmetry=b2g + MO Center= -1.3D-08, -4.7D-10, -2.1D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.149678 28 N pz 601 -0.149678 57 N pz + 263 0.148912 28 N pz 597 -0.148912 57 N pz + 73 0.143719 9 C pz 87 0.143719 10 C pz + 781 -0.143719 75 C pz 795 -0.143719 76 C pz + 69 0.140687 9 C pz 83 0.140687 10 C pz + + Vector 196 Occ=0.000000D+00 E=-4.032216D-02 Symmetry=au + MO Center= 4.8D-08, 4.4D-11, -5.1D-12, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.123980 20 N pz 193 -0.123980 21 N pz + 675 -0.123980 64 N pz 689 0.123980 65 N pz + 305 0.120614 31 C pz 319 -0.120614 32 C pz + 541 -0.120614 53 C pz 555 0.120614 54 C pz + 309 0.115611 31 C pz 323 -0.115611 32 C pz + + Vector 197 Occ=0.000000D+00 E=-3.128310D-02 Symmetry=b3g + MO Center= -4.8D-08, 7.9D-11, -6.6D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 305 0.137339 31 C pz 309 0.136926 31 C pz + 319 -0.137339 32 C pz 323 -0.136926 32 C pz + 541 0.137339 53 C pz 545 0.136926 53 C pz + 555 -0.137339 54 C pz 559 -0.136926 54 C pz + 179 0.130508 20 N pz 193 -0.130508 21 N pz + + Vector 198 Occ=0.000000D+00 E=-2.802642D-02 Symmetry=b1u + MO Center= -8.4D-09, -2.4D-10, -4.2D-13, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.152911 42 C pz 441 -0.152911 43 C pz + 369 0.148989 37 N pz 383 0.148989 38 N pz + 423 -0.149334 42 C pz 437 -0.149334 43 C pz + 485 0.148989 47 N pz 499 0.148989 48 N pz + 365 0.144592 37 N pz 379 0.144592 38 N pz + + Vector 199 Occ=0.000000D+00 E= 2.055274D-02 Symmetry=b2g + MO Center= -2.6D-09, -1.2D-10, -2.0D-12, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.265897 37 N pz 383 0.265897 38 N pz + 485 -0.265897 47 N pz 499 -0.265897 48 N pz + 365 0.249518 37 N pz 379 0.249518 38 N pz + 481 -0.249518 47 N pz 495 -0.249518 48 N pz + 341 -0.143061 35 C pz 355 -0.143061 36 C pz + + Vector 200 Occ=0.000000D+00 E= 3.684308D-02 Symmetry=au + MO Center= 1.2D-08, 2.9D-10, 6.6D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.197522 39 C pz 411 -0.197522 40 C pz + 457 -0.197522 45 C pz 471 0.197522 46 C pz + 393 0.173634 39 C pz 407 -0.173634 40 C pz + 453 -0.173634 45 C pz 467 0.173634 46 C pz + 341 -0.162968 35 C pz 355 0.162968 36 C pz + + Vector 201 Occ=0.000000D+00 E= 5.689054D-02 Symmetry=b3g + MO Center= -7.4D-09, 3.6D-10, 8.8D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.163834 22 C pz 221 0.163834 23 C pz + 647 -0.163834 62 C pz 661 0.163834 63 C pz + 147 0.154539 16 C pz 161 -0.154539 17 C pz + 707 0.154539 68 C pz 721 -0.154539 69 C pz + 13 0.151786 3 C pz 27 -0.151786 4 C pz + + Vector 202 Occ=0.000000D+00 E= 8.873449D-02 Symmetry=au + MO Center= -5.1D-09, 1.8D-10, 3.4D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.247807 39 C pz 411 -0.247807 40 C pz + 457 -0.247807 45 C pz 471 0.247807 46 C pz + 393 0.207662 39 C pz 407 -0.207662 40 C pz + 453 -0.207662 45 C pz 467 0.207662 46 C pz + 309 0.173465 31 C pz 323 -0.173465 32 C pz + + Vector 203 Occ=0.000000D+00 E= 9.247507D-02 Symmetry=b1u + MO Center= 2.6D-10, -1.3D-10, 3.0D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.451538 42 C pz 441 0.451538 43 C pz + 423 0.296419 42 C pz 437 0.296419 43 C pz + 397 -0.272226 39 C pz 411 -0.272226 40 C pz + 457 -0.272226 45 C pz 471 -0.272226 46 C pz + 393 -0.191231 39 C pz 407 -0.191231 40 C pz + + Vector 204 Occ=0.000000D+00 E= 1.247709D-01 Symmetry=b1u + MO Center= -7.8D-11, 4.6D-11, -3.9D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.204397 24 C pz 249 0.204397 25 C pz + 619 0.204397 60 C pz 633 0.204397 61 C pz + 119 0.202537 14 C pz 133 0.202537 15 C pz + 735 0.202537 70 C pz 749 0.202537 71 C pz + 179 -0.194052 20 N pz 193 -0.194052 21 N pz + + Vector 205 Occ=0.000000D+00 E= 1.249638D-01 Symmetry=b2g + MO Center= -3.7D-10, 4.1D-11, 6.5D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.204384 14 C pz 133 0.204384 15 C pz + 235 0.205294 24 C pz 249 0.205294 25 C pz + 619 -0.205294 60 C pz 633 -0.205294 61 C pz + 735 -0.204384 70 C pz 749 -0.204384 71 C pz + 179 -0.195277 20 N pz 193 -0.195277 21 N pz + + Vector 206 Occ=0.000000D+00 E= 1.525528D-01 Symmetry=b1u + MO Center= -1.1D-11, 4.7D-11, 1.6D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.292984 22 C pz 221 -0.292984 23 C pz + 647 -0.292984 62 C pz 661 -0.292984 63 C pz + 147 0.291021 16 C pz 161 0.291021 17 C pz + 707 0.291021 68 C pz 721 0.291021 69 C pz + 143 0.170906 16 C pz 157 0.170906 17 C pz + + Vector 207 Occ=0.000000D+00 E= 1.527349D-01 Symmetry=b2g + MO Center= -2.0D-11, 1.8D-11, 2.5D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.294176 22 C pz 221 -0.294176 23 C pz + 647 0.294176 62 C pz 661 0.294176 63 C pz + 147 0.290494 16 C pz 161 0.290494 17 C pz + 707 -0.290494 68 C pz 721 -0.290494 69 C pz + 203 -0.171780 22 C pz 217 -0.171780 23 C pz + + Vector 208 Occ=0.000000D+00 E= 1.527436D-01 Symmetry=b3g + MO Center= 5.3D-11, 2.2D-11, 9.7D-13, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.320997 3 C pz 27 -0.320997 4 C pz + 841 0.320997 81 C pz 855 -0.320997 82 C pz + 9 0.192869 3 C pz 23 -0.192869 4 C pz + 837 0.192869 81 C pz 851 -0.192869 82 C pz + 119 0.177307 14 C pz 133 -0.177307 15 C pz + + Vector 209 Occ=0.000000D+00 E= 1.576585D-01 Symmetry=au + MO Center= 1.1D-08, -5.6D-11, 4.7D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.358348 3 C pz 27 -0.358348 4 C pz + 841 -0.358348 81 C pz 855 0.358348 82 C pz + 9 0.214067 3 C pz 23 -0.214067 4 C pz + 837 -0.214067 81 C pz 851 0.214067 82 C pz + 147 -0.202208 16 C pz 161 0.202208 17 C pz + + Vector 210 Occ=0.000000D+00 E= 1.688233D-01 Symmetry=b3g + MO Center= -1.1D-08, 2.7D-11, 1.4D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.251108 22 C pz 221 -0.251108 23 C pz + 647 0.251108 62 C pz 661 -0.251108 63 C pz + 147 -0.219583 16 C pz 161 0.219583 17 C pz + 707 -0.219583 68 C pz 721 0.219583 69 C pz + 341 -0.215681 35 C pz 355 0.215681 36 C pz + + Vector 211 Occ=0.000000D+00 E= 1.761652D-01 Symmetry=ag + MO Center= -7.3D-13, -5.4D-12, -2.1D-14, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.487685 18 H s 170 0.487685 19 H s + 696 0.487685 66 H s 698 0.487685 67 H s + 34 0.351003 5 H s 36 0.351003 6 H s + 830 0.351003 79 H s 832 0.351003 80 H s + 176 -0.334674 20 N s 190 -0.334674 21 N s + + Vector 212 Occ=0.000000D+00 E= 1.762318D-01 Symmetry=b3u + MO Center= -1.4D-12, -1.9D-11, -2.1D-14, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.483980 18 H s 170 0.483980 19 H s + 696 -0.483980 66 H s 698 -0.483980 67 H s + 34 0.354086 5 H s 36 0.354086 6 H s + 830 -0.354086 79 H s 832 -0.354086 80 H s + 176 -0.332859 20 N s 190 -0.332859 21 N s + + Vector 213 Occ=0.000000D+00 E= 1.906326D-01 Symmetry=au + MO Center= 3.3D-11, 2.3D-12, 4.5D-14, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.328807 24 C pz 249 -0.328807 25 C pz + 619 -0.328807 60 C pz 633 0.328807 61 C pz + 207 -0.289022 22 C pz 221 0.289022 23 C pz + 647 0.289022 62 C pz 661 -0.289022 63 C pz + 281 -0.261832 29 C pz 295 0.261832 30 C pz + + Vector 214 Occ=0.000000D+00 E= 1.944794D-01 Symmetry=ag + MO Center= -9.5D-12, -2.7D-13, 3.0D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.471856 5 H s 36 0.471856 6 H s + 830 0.471856 79 H s 832 0.471856 80 H s + 418 -0.425488 41 H s 448 -0.425488 44 H s + 168 -0.416411 18 H s 170 -0.416411 19 H s + 696 -0.416411 66 H s 698 -0.416411 67 H s + + Vector 215 Occ=0.000000D+00 E= 1.969790D-01 Symmetry=b3u + MO Center= -2.3D-12, -2.9D-12, 1.3D-13, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.587175 5 H s 36 0.587175 6 H s + 830 -0.587175 79 H s 832 -0.587175 80 H s + 168 -0.468634 18 H s 170 -0.468634 19 H s + 696 0.468634 66 H s 698 0.468634 67 H s + 70 -0.444997 9 C s 84 -0.444997 10 C s + + Vector 216 Occ=0.000000D+00 E= 1.983533D-01 Symmetry=b2u + MO Center= -5.1D-13, -1.2D-13, 2.5D-14, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.510631 5 H s 36 -0.510631 6 H s + 830 0.510631 79 H s 832 -0.510631 80 H s + 330 0.482801 33 H s 332 -0.482801 34 H s + 534 0.482801 51 H s 536 -0.482801 52 H s + 108 0.450004 12 H s 110 -0.450004 13 H s + + Vector 217 Occ=0.000000D+00 E= 1.984905D-01 Symmetry=b1g + MO Center= -3.5D-12, -5.6D-12, 2.1D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.514778 5 H s 36 -0.514778 6 H s + 830 -0.514778 79 H s 832 0.514778 80 H s + 330 0.478213 33 H s 332 -0.478213 34 H s + 534 -0.478213 51 H s 536 0.478213 52 H s + 108 0.453330 12 H s 110 -0.453330 13 H s + + Vector 218 Occ=0.000000D+00 E= 2.048772D-01 Symmetry=ag + MO Center= 6.6D-08, -1.2D-09, 1.1D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.667117 41 H s 448 0.667117 44 H s + 34 0.461181 5 H s 36 0.461181 6 H s + 830 0.461181 79 H s 832 0.461181 80 H s + 330 -0.430267 33 H s 332 -0.430267 34 H s + 534 -0.430267 51 H s 536 -0.430267 52 H s + + Vector 219 Occ=0.000000D+00 E= 2.099608D-01 Symmetry=b3g + MO Center= 2.5D-08, -5.6D-10, 3.5D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.236847 29 C pz 295 -0.236847 30 C pz + 573 0.236847 55 C pz 587 -0.236847 56 C pz + 235 -0.213531 24 C pz 249 0.213531 25 C pz + 619 -0.213531 60 C pz 633 0.213531 61 C pz + 309 -0.210561 31 C pz 323 0.210561 32 C pz + + Vector 220 Occ=0.000000D+00 E= 2.105463D-01 Symmetry=b3u + MO Center= -7.8D-08, -1.7D-10, 9.1D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 330 0.736055 33 H s 332 0.736055 34 H s + 534 -0.736055 51 H s 536 -0.736055 52 H s + 279 -0.402014 29 C px 293 -0.402014 30 C px + 571 -0.402014 55 C px 585 -0.402014 56 C px + 256 0.396230 26 H s 258 0.396230 27 H s + + Vector 221 Occ=0.000000D+00 E= 2.176446D-01 Symmetry=ag + MO Center= 1.1D-08, -6.8D-09, -1.0D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.876300 41 H s 448 0.876300 44 H s + 330 0.517480 33 H s 332 0.517480 34 H s + 534 0.517480 51 H s 536 0.517480 52 H s + 424 -0.499253 42 C s 438 -0.499253 43 C s + 426 0.482247 42 C py 440 -0.482247 43 C py + + Vector 222 Occ=0.000000D+00 E= 2.177731D-01 Symmetry=au + MO Center= 6.7D-08, -1.2D-09, -8.0D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.335119 9 C pz 87 -0.335119 10 C pz + 781 -0.335119 75 C pz 795 0.335119 76 C pz + 119 -0.310118 14 C pz 133 0.310118 15 C pz + 735 0.310118 70 C pz 749 -0.310118 71 C pz + 45 -0.299643 7 C pz 59 0.299643 8 C pz + + Vector 223 Occ=0.000000D+00 E= 2.218040D-01 Symmetry=b3g + MO Center= -8.8D-08, -1.3D-09, -5.0D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.270095 9 C pz 87 -0.270095 10 C pz + 781 0.270095 75 C pz 795 -0.270095 76 C pz + 119 -0.257639 14 C pz 133 0.257639 15 C pz + 735 -0.257639 70 C pz 749 0.257639 71 C pz + 45 -0.234105 7 C pz 59 0.234105 8 C pz + + Vector 224 Occ=0.000000D+00 E= 2.250859D-01 Symmetry=b2u + MO Center= 6.3D-08, 2.7D-09, 4.6D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.887633 41 H s 448 -0.887633 44 H s + 426 0.864917 42 C py 440 0.864917 43 C py + 34 -0.593750 5 H s 36 0.593750 6 H s + 830 -0.593750 79 H s 832 0.593750 80 H s + 395 -0.559525 39 C px 409 0.559525 40 C px + + Vector 225 Occ=0.000000D+00 E= 2.265946D-01 Symmetry=b1g + MO Center= -6.1D-08, -3.0D-12, 7.4D-13, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.697732 5 H s 36 -0.697732 6 H s + 830 -0.697732 79 H s 832 0.697732 80 H s + 330 -0.569183 33 H s 332 0.569183 34 H s + 534 0.569183 51 H s 536 -0.569183 52 H s + 256 -0.474504 26 H s 258 0.474504 27 H s + + Vector 226 Occ=0.000000D+00 E= 2.304565D-01 Symmetry=b2u + MO Center= -3.4D-12, 3.1D-09, -3.5D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 1.370459 41 H s 448 -1.370459 44 H s + 426 1.298444 42 C py 440 1.298444 43 C py + 395 -0.774809 39 C px 409 0.774809 40 C px + 455 0.774809 45 C px 469 -0.774809 46 C px + 394 -0.620915 39 C s 408 0.620915 40 C s + + Vector 227 Occ=0.000000D+00 E= 2.332358D-01 Symmetry=b1u + MO Center= 8.4D-13, 1.2D-09, -4.2D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.358971 7 C pz 59 0.358971 8 C pz + 809 0.358971 77 C pz 823 0.358971 78 C pz + 73 -0.335223 9 C pz 87 -0.335223 10 C pz + 781 -0.335223 75 C pz 795 -0.335223 76 C pz + 101 -0.310873 11 N pz 767 -0.310873 74 N pz + + Vector 228 Occ=0.000000D+00 E= 2.332572D-01 Symmetry=b2g + MO Center= 1.1D-12, 1.2D-09, 3.8D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.361646 7 C pz 59 0.361646 8 C pz + 809 -0.361646 77 C pz 823 -0.361646 78 C pz + 73 -0.338187 9 C pz 87 -0.338187 10 C pz + 781 0.338187 75 C pz 795 0.338187 76 C pz + 101 -0.313263 11 N pz 767 0.313263 74 N pz + + Vector 229 Occ=0.000000D+00 E= 2.339500D-01 Symmetry=b3u + MO Center= -3.7D-10, 5.1D-13, 7.2D-15, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.705446 12 H s 110 0.705446 13 H s + 756 -0.705446 72 H s 758 -0.705446 73 H s + 2 -0.609538 1 H s 4 -0.609538 2 H s + 862 0.609538 83 H s 864 0.609538 84 H s + 144 -0.539873 16 C s 158 -0.539873 17 C s + + Vector 230 Occ=0.000000D+00 E= 2.343417D-01 Symmetry=ag + MO Center= -1.4D-09, -7.0D-09, -8.0D-12, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.708759 12 H s 110 0.708759 13 H s + 756 0.708759 72 H s 758 0.708759 73 H s + 2 -0.601784 1 H s 4 -0.601784 2 H s + 862 -0.601784 83 H s 864 -0.601784 84 H s + 144 -0.551155 16 C s 158 -0.551155 17 C s + + Vector 231 Occ=0.000000D+00 E= 2.357556D-01 Symmetry=b1g + MO Center= 5.2D-10, -6.1D-11, -2.1D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.685027 12 H s 110 -0.685027 13 H s + 756 -0.685027 72 H s 758 0.685027 73 H s + 144 -0.580172 16 C s 158 0.580172 17 C s + 704 0.580172 68 C s 718 -0.580172 69 C s + 330 -0.555015 33 H s 332 0.555015 34 H s + + Vector 232 Occ=0.000000D+00 E= 2.359747D-01 Symmetry=b1u + MO Center= -1.1D-11, 6.9D-10, 8.4D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 -0.351508 31 C pz 323 -0.351508 32 C pz + 545 -0.351508 53 C pz 559 -0.351508 54 C pz + 281 0.337008 29 C pz 295 0.337008 30 C pz + 573 0.337008 55 C pz 587 0.337008 56 C pz + 267 0.297557 28 N pz 601 0.297557 57 N pz + + Vector 233 Occ=0.000000D+00 E= 2.363234D-01 Symmetry=b2u + MO Center= 7.8D-12, 9.4D-09, -3.3D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.658154 12 H s 110 -0.658154 13 H s + 756 0.658154 72 H s 758 -0.658154 73 H s + 144 -0.551045 16 C s 158 0.551045 17 C s + 704 -0.551045 68 C s 718 0.551045 69 C s + 330 -0.545771 33 H s 332 0.545771 34 H s + + Vector 234 Occ=0.000000D+00 E= 2.363989D-01 Symmetry=b2g + MO Center= -8.2D-12, 1.0D-10, -2.1D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 -0.355102 31 C pz 323 -0.355102 32 C pz + 545 0.355102 53 C pz 559 0.355102 54 C pz + 281 0.338548 29 C pz 295 0.338548 30 C pz + 573 -0.338548 55 C pz 587 -0.338548 56 C pz + 267 0.300122 28 N pz 601 -0.300122 57 N pz + + Vector 235 Occ=0.000000D+00 E= 2.529986D-01 Symmetry=b3u + MO Center= 1.7D-09, 3.7D-12, 2.6D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.790240 26 H s 258 0.790240 27 H s + 608 -0.790240 58 H s 610 -0.790240 59 H s + 204 -0.588497 22 C s 218 -0.588497 23 C s + 644 0.588497 62 C s 658 0.588497 63 C s + 2 0.483335 1 H s 4 0.483335 2 H s + + Vector 236 Occ=0.000000D+00 E= 2.533995D-01 Symmetry=ag + MO Center= -2.6D-10, 2.1D-10, 8.2D-15, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.776772 26 H s 258 0.776772 27 H s + 608 0.776772 58 H s 610 0.776772 59 H s + 204 -0.600902 22 C s 218 -0.600902 23 C s + 644 -0.600902 62 C s 658 -0.600902 63 C s + 2 0.487499 1 H s 4 0.487499 2 H s + + Vector 237 Occ=0.000000D+00 E= 2.595935D-01 Symmetry=b2u + MO Center= 5.8D-12, -1.1D-10, 8.2D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.751382 26 H s 258 -0.751382 27 H s + 608 0.751382 58 H s 610 -0.751382 59 H s + 2 0.730569 1 H s 4 -0.730569 2 H s + 862 0.730569 83 H s 864 -0.730569 84 H s + 11 0.541340 3 C px 25 -0.541340 4 C px + + Vector 238 Occ=0.000000D+00 E= 2.597982D-01 Symmetry=au + MO Center= -1.8D-09, 4.1D-11, -6.7D-10, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.410360 35 C pz 355 -0.410360 36 C pz + 513 -0.410360 49 C pz 527 0.410360 50 C pz + 369 -0.264085 37 N pz 383 0.264085 38 N pz + 485 0.264085 47 N pz 499 -0.264085 48 N pz + 309 -0.255993 31 C pz 323 0.255993 32 C pz + + Vector 239 Occ=0.000000D+00 E= 2.598712D-01 Symmetry=b1g + MO Center= -7.7D-10, 4.1D-11, 6.6D-10, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.744774 1 H s 4 -0.744774 2 H s + 256 0.748214 26 H s 258 -0.748214 27 H s + 608 -0.748214 58 H s 610 0.748214 59 H s + 862 -0.744774 83 H s 864 0.744774 84 H s + 11 0.547796 3 C px 25 -0.547796 4 C px + + Vector 240 Occ=0.000000D+00 E= 2.659411D-01 Symmetry=b3u + MO Center= 2.4D-10, 3.6D-12, -1.2D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.814153 12 H s 110 0.814153 13 H s + 756 -0.814153 72 H s 758 -0.814153 73 H s + 256 -0.565779 26 H s 258 -0.565779 27 H s + 608 0.565779 58 H s 610 0.565779 59 H s + 10 -0.533581 3 C s 24 -0.533581 4 C s + + Vector 241 Occ=0.000000D+00 E= 2.661996D-01 Symmetry=ag + MO Center= -3.8D-11, -2.8D-10, -2.7D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.801071 12 H s 110 0.801071 13 H s + 756 0.801071 72 H s 758 0.801071 73 H s + 256 -0.622854 26 H s 258 -0.622854 27 H s + 608 -0.622854 58 H s 610 -0.622854 59 H s + 10 -0.515699 3 C s 24 -0.515699 4 C s + + Vector 242 Occ=0.000000D+00 E= 2.678113D-01 Symmetry=b3u + MO Center= 4.9D-10, -3.2D-12, -1.2D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.884337 37 N s 380 0.884337 38 N s + 482 -0.884337 47 N s 496 -0.884337 48 N s + 232 -0.630049 24 C s 246 -0.630049 25 C s + 616 0.630049 60 C s 630 0.630049 61 C s + 339 -0.499454 35 C px 353 -0.499454 36 C px + + Vector 243 Occ=0.000000D+00 E= 2.717760D-01 Symmetry=b2u + MO Center= 9.3D-13, 2.8D-12, 5.8D-13, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.813385 1 H s 4 -0.813385 2 H s + 862 0.813385 83 H s 864 -0.813385 84 H s + 12 0.534367 3 C py 26 0.534367 4 C py + 840 0.534367 81 C py 854 0.534367 82 C py + 108 0.529763 12 H s 110 -0.529763 13 H s + + Vector 244 Occ=0.000000D+00 E= 2.719262D-01 Symmetry=b1g + MO Center= -2.1D-10, -5.7D-12, 7.5D-13, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799834 1 H s 4 -0.799834 2 H s + 862 -0.799834 83 H s 864 0.799834 84 H s + 108 0.541314 12 H s 110 -0.541314 13 H s + 756 -0.541314 72 H s 758 0.541314 73 H s + 12 0.532895 3 C py 26 0.532895 4 C py + + Vector 245 Occ=0.000000D+00 E= 2.825051D-01 Symmetry=ag + MO Center= -4.1D-11, -5.8D-11, -4.0D-13, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.012252 37 N s 380 1.012252 38 N s + 482 1.012252 47 N s 496 1.012252 48 N s + 232 -0.772301 24 C s 246 -0.772301 25 C s + 616 -0.772301 60 C s 630 -0.772301 61 C s + 418 -0.758066 41 H s 448 -0.758066 44 H s + + Vector 246 Occ=0.000000D+00 E= 2.948657D-01 Symmetry=b1g + MO Center= 1.1D-07, -2.6D-09, -2.2D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.819260 24 C s 246 -0.819260 25 C s + 616 -0.819260 60 C s 630 0.819260 61 C s + 116 0.752014 14 C s 130 -0.752014 15 C s + 732 -0.752014 70 C s 746 0.752014 71 C s + 394 0.746514 39 C s 408 -0.746514 40 C s + + Vector 247 Occ=0.000000D+00 E= 2.957241D-01 Symmetry=b2u + MO Center= -1.1D-07, -9.8D-12, 4.8D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.839273 14 C s 130 -0.839273 15 C s + 732 0.839273 70 C s 746 -0.839273 71 C s + 232 0.772403 24 C s 246 -0.772403 25 C s + 616 0.772403 60 C s 630 -0.772403 61 C s + 306 -0.646097 31 C s 320 0.646097 32 C s + + Vector 248 Occ=0.000000D+00 E= 3.021165D-01 Symmetry=b3g + MO Center= -1.7D-09, 8.6D-11, -2.7D-12, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.470420 39 C pz 411 -0.470420 40 C pz + 457 0.470420 45 C pz 471 -0.470420 46 C pz + 427 -0.464830 42 C pz 441 0.464830 43 C pz + 393 0.301108 39 C pz 407 -0.301108 40 C pz + 453 0.301108 45 C pz 467 -0.301108 46 C pz + + Vector 249 Occ=0.000000D+00 E= 3.040233D-01 Symmetry=b3u + MO Center= 6.1D-11, 1.6D-09, -1.1D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.092186 7 C s 56 1.092186 8 C s + 806 -1.092186 77 C s 820 -1.092186 78 C s + 116 -0.965808 14 C s 130 -0.965808 15 C s + 732 0.965808 70 C s 746 0.965808 71 C s + 145 -0.573136 16 C px 159 -0.573136 17 C px + + Vector 250 Occ=0.000000D+00 E= 3.047608D-01 Symmetry=ag + MO Center= -7.3D-11, -7.6D-12, -1.8D-13, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.127739 7 C s 56 1.127739 8 C s + 806 1.127739 77 C s 820 1.127739 78 C s + 116 -1.031078 14 C s 130 -1.031078 15 C s + 732 -1.031078 70 C s 746 -1.031078 71 C s + 72 -0.571472 9 C py 86 0.571472 10 C py + + Vector 251 Occ=0.000000D+00 E= 3.079656D-01 Symmetry=b1g + MO Center= -1.9D-11, 5.3D-12, 1.2D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.912345 14 C s 130 -0.912345 15 C s + 732 -0.912345 70 C s 746 0.912345 71 C s + 394 -0.801767 39 C s 408 0.801767 40 C s + 454 0.801767 45 C s 468 -0.801767 46 C s + 425 -0.626556 42 C px 439 0.626556 43 C px + + Vector 252 Occ=0.000000D+00 E= 3.107496D-01 Symmetry=b2u + MO Center= -4.0D-09, 3.7D-10, -2.8D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.849703 24 C s 246 -0.849703 25 C s + 616 0.849703 60 C s 630 -0.849703 61 C s + 116 -0.751883 14 C s 130 0.751883 15 C s + 732 -0.751883 70 C s 746 0.751883 71 C s + 205 -0.658866 22 C px 219 0.658866 23 C px + + Vector 253 Occ=0.000000D+00 E= 3.122936D-01 Symmetry=b3u + MO Center= 2.5D-10, 2.8D-10, 7.5D-14, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.759515 31 C s 320 0.759515 32 C s + 542 -0.759515 53 C s 556 -0.759515 54 C s + 232 -0.645684 24 C s 246 -0.645684 25 C s + 616 0.645684 60 C s 630 0.645684 61 C s + 176 0.539059 20 N s 190 0.539059 21 N s + + Vector 254 Occ=0.000000D+00 E= 3.140896D-01 Symmetry=ag + MO Center= 4.4D-11, -2.5D-09, 3.5D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.731165 31 C s 320 0.731165 32 C s + 542 0.731165 53 C s 556 0.731165 54 C s + 232 -0.556646 24 C s 246 -0.556646 25 C s + 616 -0.556646 60 C s 630 -0.556646 61 C s + 366 -0.501878 37 N s 380 -0.501878 38 N s + + Vector 255 Occ=0.000000D+00 E= 3.166279D-01 Symmetry=b1g + MO Center= -4.6D-10, 6.0D-11, 5.7D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 0.850158 42 C px 439 -0.850158 43 C px + 232 -0.710850 24 C s 246 0.710850 25 C s + 616 0.710850 60 C s 630 -0.710850 61 C s + 394 0.707039 39 C s 408 -0.707039 40 C s + 454 -0.707039 45 C s 468 0.707039 46 C s + + Vector 256 Occ=0.000000D+00 E= 3.217732D-01 Symmetry=b2u + MO Center= 2.6D-10, 3.9D-11, 1.5D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.590949 7 C s 56 -0.590949 8 C s + 806 0.590949 77 C s 820 -0.590949 78 C s + 71 0.561291 9 C px 85 -0.561291 10 C px + 278 -0.560043 29 C s 292 0.560043 30 C s + 570 -0.560043 55 C s 584 0.560043 56 C s + + Vector 257 Occ=0.000000D+00 E= 3.335797D-01 Symmetry=b1g + MO Center= 7.0D-11, 1.9D-11, -1.7D-12, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.713292 22 C s 218 -0.713292 23 C s + 644 -0.713292 62 C s 658 0.713292 63 C s + 12 0.707997 3 C py 26 0.707997 4 C py + 840 -0.707997 81 C py 854 -0.707997 82 C py + 42 0.656760 7 C s 56 -0.656760 8 C s + + Vector 258 Occ=0.000000D+00 E= 3.341102D-01 Symmetry=b2u + MO Center= -1.0D-09, 4.4D-11, -2.3D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.716721 22 C s 218 -0.716721 23 C s + 644 0.716721 62 C s 658 -0.716721 63 C s + 176 -0.626632 20 N s 190 0.626632 21 N s + 672 -0.626632 64 N s 686 0.626632 65 N s + 338 0.592860 35 C s 352 -0.592860 36 C s + + Vector 259 Occ=0.000000D+00 E= 3.345673D-01 Symmetry=ag + MO Center= -2.0D-11, 9.8D-12, 1.5D-13, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 0.798614 42 C s 438 0.798614 43 C s + 394 -0.580087 39 C s 408 -0.580087 40 C s + 454 -0.580087 45 C s 468 -0.580087 46 C s + 338 -0.547038 35 C s 352 -0.547038 36 C s + 510 -0.547038 49 C s 524 -0.547038 50 C s + + Vector 260 Occ=0.000000D+00 E= 3.391822D-01 Symmetry=b3u + MO Center= 7.7D-11, 6.8D-11, 1.1D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.646148 9 C s 84 0.646148 10 C s + 778 -0.646148 75 C s 792 -0.646148 76 C s + 116 -0.633868 14 C s 130 -0.633868 15 C s + 732 0.633868 70 C s 746 0.633868 71 C s + 232 -0.535707 24 C s 246 -0.535707 25 C s + + Vector 261 Occ=0.000000D+00 E= 3.456123D-01 Symmetry=ag + MO Center= 6.3D-08, -4.4D-10, 2.6D-14, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.872911 11 N s 764 0.872911 74 N s + 116 0.673007 14 C s 130 0.673007 15 C s + 732 0.673007 70 C s 746 0.673007 71 C s + 70 -0.579340 9 C s 84 -0.579340 10 C s + 778 -0.579340 75 C s 792 -0.579340 76 C s + + Vector 262 Occ=0.000000D+00 E= 3.477154D-01 Symmetry=b1g + MO Center= -2.6D-09, -3.9D-09, -3.8D-13, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.101326 42 C px 439 -1.101326 43 C px + 394 0.816484 39 C s 408 -0.816484 40 C s + 454 -0.816484 45 C s 468 0.816484 46 C s + 395 0.634405 39 C px 409 -0.634405 40 C px + 455 0.634405 45 C px 469 -0.634405 46 C px + + Vector 263 Occ=0.000000D+00 E= 3.493056D-01 Symmetry=b3u + MO Center= -5.9D-08, 2.5D-09, 5.6D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 -0.863107 28 N s 598 0.863107 57 N s + 98 0.811177 11 N s 764 -0.811177 74 N s + 307 -0.531124 31 C px 321 -0.531124 32 C px + 543 -0.531124 53 C px 557 -0.531124 54 C px + 330 -0.491575 33 H s 332 -0.491575 34 H s + + Vector 264 Occ=0.000000D+00 E= 3.604593D-01 Symmetry=b2u + MO Center= 3.3D-08, -1.2D-09, 6.8D-12, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.016868 35 C s 352 -1.016868 36 C s + 510 1.016868 49 C s 524 -1.016868 50 C s + 232 -0.618380 24 C s 246 0.618380 25 C s + 616 -0.618380 60 C s 630 0.618380 61 C s + 396 -0.597038 39 C py 410 -0.597038 40 C py + + Vector 265 Occ=0.000000D+00 E= 3.642997D-01 Symmetry=b3u + MO Center= 3.2D-07, -2.9D-09, 1.6D-12, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.014545 7 C s 56 1.014545 8 C s + 806 -1.014545 77 C s 820 -1.014545 78 C s + 232 -0.861471 24 C s 246 -0.861471 25 C s + 616 0.861471 60 C s 630 0.861471 61 C s + 116 -0.734896 14 C s 130 -0.734896 15 C s + + Vector 266 Occ=0.000000D+00 E= 3.657070D-01 Symmetry=ag + MO Center= -3.2D-07, 2.6D-09, 6.5D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.014868 7 C s 56 1.014868 8 C s + 806 1.014867 77 C s 820 1.014867 78 C s + 232 -0.890101 24 C s 246 -0.890101 25 C s + 616 -0.890101 60 C s 630 -0.890101 61 C s + 116 -0.727946 14 C s 130 -0.727946 15 C s + + Vector 267 Occ=0.000000D+00 E= 3.685608D-01 Symmetry=b2u + MO Center= 1.8D-07, -1.3D-09, -1.8D-12, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.707204 14 C px 131 -0.707204 15 C px + 733 -0.707204 70 C px 747 0.707204 71 C px + 176 -0.652024 20 N s 190 0.652024 21 N s + 672 -0.652024 64 N s 686 0.652024 65 N s + 12 0.619939 3 C py 26 0.619939 4 C py + + Vector 268 Occ=0.000000D+00 E= 3.700945D-01 Symmetry=b1g + MO Center= -1.7D-07, 4.4D-09, 6.6D-14, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.708259 18 H s 170 -0.708259 19 H s + 696 -0.708259 66 H s 698 0.708259 67 H s + 425 0.628511 42 C px 439 -0.628511 43 C px + 279 -0.493015 29 C px 293 0.493015 30 C px + 571 -0.493015 55 C px 585 0.493015 56 C px + + Vector 269 Occ=0.000000D+00 E= 3.802119D-01 Symmetry=b1g + MO Center= -3.1D-08, -1.3D-10, 1.4D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.032026 24 C s 246 -1.032026 25 C s + 616 -1.032026 60 C s 630 1.032026 61 C s + 204 -0.614369 22 C s 218 0.614369 23 C s + 308 0.615146 31 C py 322 0.615146 32 C py + 544 -0.615146 53 C py 558 -0.615146 54 C py + + Vector 270 Occ=0.000000D+00 E= 3.938156D-01 Symmetry=ag + MO Center= -7.6D-10, 1.3D-09, -5.3D-14, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.796946 28 N s 598 1.796946 57 N s + 308 -1.140320 31 C py 322 1.140320 32 C py + 544 -1.140320 53 C py 558 1.140320 54 C py + 98 -0.929419 11 N s 764 -0.929419 74 N s + 306 -0.873949 31 C s 320 -0.873949 32 C s + + Vector 271 Occ=0.000000D+00 E= 3.949753D-01 Symmetry=b3u + MO Center= 5.0D-10, 2.6D-10, -1.8D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.053300 39 C s 408 1.053300 40 C s + 454 -1.053300 45 C s 468 -1.053300 46 C s + 425 0.913330 42 C px 439 0.913330 43 C px + 98 -0.891070 11 N s 764 0.891070 74 N s + 264 0.866671 28 N s 598 -0.866671 57 N s + + Vector 272 Occ=0.000000D+00 E= 3.962943D-01 Symmetry=b2u + MO Center= -1.1D-08, -1.9D-10, 1.2D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.007225 14 C s 130 -1.007225 15 C s + 732 1.007225 70 C s 746 -1.007225 71 C s + 338 0.899825 35 C s 352 -0.899825 36 C s + 510 0.899825 49 C s 524 -0.899825 50 C s + 144 -0.806099 16 C s 158 0.806099 17 C s + + Vector 273 Occ=0.000000D+00 E= 4.031676D-01 Symmetry=b3u + MO Center= -3.5D-10, 3.4D-10, -2.3D-13, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.958847 28 N s 598 -1.958847 57 N s + 306 -1.019982 31 C s 320 -1.019982 32 C s + 542 1.019982 53 C s 556 1.019982 54 C s + 232 -0.985272 24 C s 246 -0.985272 25 C s + 308 -0.989465 31 C py 322 0.989465 32 C py + + Vector 274 Occ=0.000000D+00 E= 4.033205D-01 Symmetry=ag + MO Center= -2.3D-10, 5.4D-10, -8.3D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.653962 28 N s 598 1.653962 57 N s + 98 1.078868 11 N s 764 1.078868 74 N s + 42 -1.025173 7 C s 56 -1.025173 8 C s + 806 -1.025173 77 C s 820 -1.025173 78 C s + 232 -1.004191 24 C s 246 -1.004191 25 C s + + Vector 275 Occ=0.000000D+00 E= 4.075332D-01 Symmetry=b1g + MO Center= -3.4D-10, -6.0D-10, -5.8D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.084939 16 C s 158 1.084939 17 C s + 704 1.084939 68 C s 718 -1.084939 69 C s + 116 1.058953 14 C s 130 -1.058953 15 C s + 732 -1.058953 70 C s 746 1.058953 71 C s + 338 0.974982 35 C s 352 -0.974982 36 C s + + Vector 276 Occ=0.000000D+00 E= 4.099000D-01 Symmetry=b3u + MO Center= -5.4D-10, 2.4D-10, 6.2D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.339877 42 C px 439 1.339877 43 C px + 394 1.197097 39 C s 408 1.197097 40 C s + 454 -1.197097 45 C s 468 -1.197097 46 C s + 366 -0.963860 37 N s 380 -0.963860 38 N s + 482 0.963860 47 N s 496 0.963860 48 N s + + Vector 277 Occ=0.000000D+00 E= 4.180073D-01 Symmetry=ag + MO Center= -2.4D-11, -4.6D-11, 1.1D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 1.006523 42 C py 440 -1.006523 43 C py + 424 0.802847 42 C s 438 0.802847 43 C s + 395 -0.755726 39 C px 409 -0.755726 40 C px + 455 0.755726 45 C px 469 0.755726 46 C px + 418 0.724543 41 H s 448 0.724543 44 H s + + Vector 278 Occ=0.000000D+00 E= 4.182017D-01 Symmetry=b2u + MO Center= 3.3D-09, -7.8D-11, 5.3D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.228321 35 C px 353 -1.228321 36 C px + 366 -1.234339 37 N s 380 1.234339 38 N s + 482 -1.234339 47 N s 496 1.234339 48 N s + 511 -1.228321 49 C px 525 1.228321 50 C px + 204 -1.022027 22 C s 218 1.022027 23 C s + + Vector 279 Occ=0.000000D+00 E= 4.341148D-01 Symmetry=b3u + MO Center= 8.8D-11, 1.0D-10, -1.4D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.413280 28 N s 598 -1.413280 57 N s + 308 -1.351887 31 C py 322 1.351887 32 C py + 544 1.351887 53 C py 558 -1.351887 54 C py + 233 -1.156074 24 C px 247 -1.156074 25 C px + 617 -1.156074 60 C px 631 -1.156074 61 C px + + Vector 280 Occ=0.000000D+00 E= 4.369986D-01 Symmetry=b1g + MO Center= -1.4D-10, 6.7D-11, 5.2D-12, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.952114 37 N s 380 -1.952114 38 N s + 482 -1.952114 47 N s 496 1.952114 48 N s + 339 -1.619636 35 C px 353 1.619636 36 C px + 511 -1.619636 49 C px 525 1.619636 50 C px + 278 -1.177806 29 C s 292 1.177806 30 C s + + Vector 281 Occ=0.000000D+00 E= 4.392385D-01 Symmetry=b2u + MO Center= -7.1D-10, 1.3D-12, 1.7D-12, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.318577 42 C s 438 -1.318577 43 C s + 278 1.169937 29 C s 292 -1.169937 30 C s + 570 1.169937 55 C s 584 -1.169937 56 C s + 366 -1.131238 37 N s 380 1.131238 38 N s + 482 -1.131238 47 N s 496 1.131238 48 N s + + Vector 282 Occ=0.000000D+00 E= 4.473022D-01 Symmetry=ag + MO Center= -4.4D-09, -6.8D-10, -5.6D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.030602 24 C px 247 1.030602 25 C px + 617 -1.030602 60 C px 631 -1.030602 61 C px + 308 0.881479 31 C py 322 -0.881479 32 C py + 544 0.881479 53 C py 558 -0.881479 54 C py + 117 0.850770 14 C px 131 0.850770 15 C px + + Vector 283 Occ=0.000000D+00 E= 4.609421D-01 Symmetry=b2u + MO Center= 1.2D-09, 3.5D-10, 1.5D-12, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.783400 42 C s 438 -1.783400 43 C s + 339 1.378243 35 C px 353 -1.378243 36 C px + 511 -1.378243 49 C px 525 1.378243 50 C px + 366 -1.319900 37 N s 380 1.319900 38 N s + 482 -1.319900 47 N s 496 1.319900 48 N s + + Vector 284 Occ=0.000000D+00 E= 4.660110D-01 Symmetry=b3u + MO Center= -8.5D-09, -3.8D-09, 9.4D-13, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.697013 39 C s 408 1.697013 40 C s + 454 -1.697013 45 C s 468 -1.697013 46 C s + 425 1.361268 42 C px 439 1.361268 43 C px + 338 -0.785582 35 C s 352 -0.785582 36 C s + 510 0.785582 49 C s 524 0.785582 50 C s + + Vector 285 Occ=0.000000D+00 E= 4.693093D-01 Symmetry=b1g + MO Center= -1.7D-10, 2.3D-09, 1.3D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.094902 35 C px 353 -1.094902 36 C px + 511 1.094902 49 C px 525 -1.094902 50 C px + 233 0.930663 24 C px 247 -0.930663 25 C px + 366 -0.926925 37 N s 380 0.926925 38 N s + 482 0.926925 47 N s 496 -0.926925 48 N s + + Vector 286 Occ=0.000000D+00 E= 4.759404D-01 Symmetry=ag + MO Center= 2.0D-08, 2.4D-10, -1.6D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.070769 9 C s 84 1.070769 10 C s + 778 1.070769 75 C s 792 1.070769 76 C s + 424 0.936731 42 C s 438 0.936731 43 C s + 306 -0.899372 31 C s 320 -0.899372 32 C s + 542 -0.899372 53 C s 556 -0.899372 54 C s + + Vector 287 Occ=0.000000D+00 E= 4.817298D-01 Symmetry=b2u + MO Center= -1.7D-10, 2.9D-11, 4.8D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.611325 37 N s 380 -1.611325 38 N s + 482 1.611325 47 N s 496 -1.611325 48 N s + 424 -1.405366 42 C s 438 1.405366 43 C s + 306 -1.342512 31 C s 320 1.342512 32 C s + 542 -1.342512 53 C s 556 1.342512 54 C s + + Vector 288 Occ=0.000000D+00 E= 4.825116D-01 Symmetry=b1g + MO Center= 5.3D-10, -1.3D-10, -1.6D-12, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.143118 35 C s 352 1.143118 36 C s + 510 1.143118 49 C s 524 -1.143118 50 C s + 306 -1.073626 31 C s 320 1.073626 32 C s + 542 1.073626 53 C s 556 -1.073626 54 C s + 70 1.059920 9 C s 84 -1.059920 10 C s + + Vector 289 Occ=0.000000D+00 E= 4.840512D-01 Symmetry=b3u + MO Center= -6.0D-10, 1.8D-10, 8.2D-14, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.325907 9 C s 84 1.325907 10 C s + 778 -1.325907 75 C s 792 -1.325907 76 C s + 394 -1.118088 39 C s 408 -1.118088 40 C s + 454 1.118088 45 C s 468 1.118088 46 C s + 117 0.978041 14 C px 131 0.978041 15 C px + + Vector 290 Occ=0.000000D+00 E= 4.842892D-01 Symmetry=ag + MO Center= -1.4D-08, 4.9D-10, -4.5D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.141037 42 C s 438 1.141037 43 C s + 116 0.879869 14 C s 130 0.879869 15 C s + 732 0.879869 70 C s 746 0.879869 71 C s + 70 -0.845371 9 C s 84 -0.845371 10 C s + 778 -0.845371 75 C s 792 -0.845371 76 C s + + Vector 291 Occ=0.000000D+00 E= 4.986651D-01 Symmetry=b3u + MO Center= 3.0D-09, -6.0D-11, 2.5D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.656452 29 C s 292 1.656452 30 C s + 570 -1.656452 55 C s 584 -1.656452 56 C s + 308 1.292658 31 C py 322 -1.292658 32 C py + 544 -1.292658 53 C py 558 1.292658 54 C py + 98 -1.269765 11 N s 764 1.269765 74 N s + + Vector 292 Occ=0.000000D+00 E= 4.988330D-01 Symmetry=b1g + MO Center= 4.9D-11, 2.9D-10, 2.0D-13, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.074065 42 C px 439 -1.074065 43 C px + 395 1.050341 39 C px 409 -1.050341 40 C px + 455 1.050341 45 C px 469 -1.050341 46 C px + 306 -0.917278 31 C s 320 0.917278 32 C s + 542 0.917278 53 C s 556 -0.917278 54 C s + + Vector 293 Occ=0.000000D+00 E= 5.026121D-01 Symmetry=b2u + MO Center= 1.1D-10, 2.9D-12, 7.6D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.141174 35 C s 352 -1.141174 36 C s + 510 1.141174 49 C s 524 -1.141174 50 C s + 10 0.856919 3 C s 24 -0.856919 4 C s + 838 0.856919 81 C s 852 -0.856919 82 C s + 233 -0.820634 24 C px 247 0.820634 25 C px + + Vector 294 Occ=0.000000D+00 E= 5.036982D-01 Symmetry=ag + MO Center= 4.2D-09, 1.8D-09, 1.0D-11, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.547695 29 C s 292 1.547695 30 C s + 570 1.547695 55 C s 584 1.547695 56 C s + 308 1.406649 31 C py 322 -1.406649 32 C py + 544 1.406649 53 C py 558 -1.406649 54 C py + 264 -1.169602 28 N s 598 -1.169602 57 N s + + Vector 295 Occ=0.000000D+00 E= 5.181662D-01 Symmetry=b2u + MO Center= -5.1D-12, -2.4D-09, -1.1D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 1.091115 22 C px 219 -1.091115 23 C px + 645 -1.091115 62 C px 659 1.091115 63 C px + 145 1.072504 16 C px 159 -1.072504 17 C px + 705 -1.072504 68 C px 719 1.072504 69 C px + 234 0.816708 24 C py 248 0.816708 25 C py + + Vector 296 Occ=0.000000D+00 E= 5.186122D-01 Symmetry=b1g + MO Center= -2.4D-10, 1.0D-09, 6.6D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 1.162999 22 C px 219 -1.162999 23 C px + 645 1.162999 62 C px 659 -1.162999 63 C px + 145 1.125051 16 C px 159 -1.125051 17 C px + 705 1.125051 68 C px 719 -1.125051 69 C px + 234 0.817089 24 C py 248 0.817089 25 C py + + Vector 297 Occ=0.000000D+00 E= 5.273358D-01 Symmetry=ag + MO Center= 1.5D-09, 2.1D-10, -8.4D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.604060 24 C px 247 1.604060 25 C px + 617 -1.604060 60 C px 631 -1.604060 61 C px + 279 1.393015 29 C px 293 1.393015 30 C px + 571 -1.393015 55 C px 585 -1.393015 56 C px + 264 -1.324796 28 N s 598 -1.324796 57 N s + + Vector 298 Occ=0.000000D+00 E= 5.282776D-01 Symmetry=b2u + MO Center= 2.8D-10, 1.5D-09, -1.1D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.374883 14 C px 131 1.374883 15 C px + 733 1.374883 70 C px 747 -1.374883 71 C px + 72 1.314260 9 C py 86 1.314260 10 C py + 780 1.314260 75 C py 794 1.314260 76 C py + 44 1.193203 7 C py 58 1.193203 8 C py + + Vector 299 Occ=0.000000D+00 E= 5.291269D-01 Symmetry=b1g + MO Center= 1.6D-10, 4.4D-11, -7.6D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.354036 14 C px 131 1.354036 15 C px + 733 -1.354036 70 C px 747 1.354036 71 C px + 72 1.331148 9 C py 86 1.331148 10 C py + 780 -1.331148 75 C py 794 -1.331148 76 C py + 44 1.253461 7 C py 58 1.253461 8 C py + + Vector 300 Occ=0.000000D+00 E= 5.299159D-01 Symmetry=b3u + MO Center= -4.2D-10, 1.2D-11, -1.2D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.356236 11 N s 764 -1.356236 74 N s + 205 1.171956 22 C px 219 1.171956 23 C px + 645 1.171956 62 C px 659 1.171956 63 C px + 116 -1.058089 14 C s 130 -1.058089 15 C s + 732 1.058089 70 C s 746 1.058089 71 C s + + Vector 301 Occ=0.000000D+00 E= 5.303463D-01 Symmetry=ag + MO Center= -1.8D-10, -2.7D-10, -7.4D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.238629 11 N s 764 1.238629 74 N s + 205 1.150901 22 C px 219 1.150901 23 C px + 645 -1.150901 62 C px 659 -1.150901 63 C px + 116 -1.105125 14 C s 130 -1.105125 15 C s + 732 -1.105125 70 C s 746 -1.105125 71 C s + + Vector 302 Occ=0.000000D+00 E= 5.382084D-01 Symmetry=b3u + MO Center= 1.3D-09, -4.8D-10, -1.3D-11, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.601139 24 C px 247 1.601139 25 C px + 617 1.601139 60 C px 631 1.601139 61 C px + 279 1.435346 29 C px 293 1.435346 30 C px + 571 1.435346 55 C px 585 1.435346 56 C px + 176 1.234642 20 N s 190 1.234642 21 N s + + Vector 303 Occ=0.000000D+00 E= 5.445981D-01 Symmetry=b1g + MO Center= -7.4D-11, 9.5D-11, 5.5D-14, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.626004 3 C py 26 1.626004 4 C py + 840 -1.626004 81 C py 854 -1.626004 82 C py + 10 1.452624 3 C s 24 -1.452624 4 C s + 838 -1.452624 81 C s 852 1.452624 82 C s + 44 -1.173831 7 C py 58 -1.173831 8 C py + + Vector 304 Occ=0.000000D+00 E= 5.453164D-01 Symmetry=b2u + MO Center= 2.2D-10, 1.1D-10, -1.0D-12, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.658170 3 C py 26 1.658170 4 C py + 840 1.658170 81 C py 854 1.658170 82 C py + 10 1.523044 3 C s 24 -1.523044 4 C s + 838 1.523044 81 C s 852 -1.523044 82 C s + 44 -1.187080 7 C py 58 -1.187080 8 C py + + Vector 305 Occ=0.000000D+00 E= 5.652039D-01 Symmetry=b1g + MO Center= -9.9D-11, -3.1D-10, 3.5D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 1.747680 35 C py 354 1.747680 36 C py + 512 -1.747680 49 C py 526 -1.747680 50 C py + 308 -1.529263 31 C py 322 -1.529263 32 C py + 544 1.529263 53 C py 558 1.529263 54 C py + 425 -1.441454 42 C px 439 1.441454 43 C px + + Vector 306 Occ=0.000000D+00 E= 5.670077D-01 Symmetry=b1u + MO Center= 6.5D-09, -2.2D-10, 1.1D-11, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 393 0.364011 39 C pz 407 0.364011 40 C pz + 453 0.364011 45 C pz 467 0.364011 46 C pz + 423 0.284320 42 C pz 437 0.284320 43 C pz + 397 -0.274757 39 C pz 411 -0.274757 40 C pz + 457 -0.274757 45 C pz 471 -0.274757 46 C pz + + Vector 307 Occ=0.000000D+00 E= 5.708177D-01 Symmetry=b2u + MO Center= -2.9D-11, -1.7D-11, 8.8D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 2.255243 35 C py 354 2.255243 36 C py + 512 2.255243 49 C py 526 2.255243 50 C py + 308 -1.346382 31 C py 322 -1.346382 32 C py + 544 -1.346382 53 C py 558 -1.346382 54 C py + 266 -1.204492 28 N py 600 -1.204492 57 N py + + Vector 308 Occ=0.000000D+00 E= 5.798056D-01 Symmetry=b2g + MO Center= 2.2D-08, -1.1D-09, 3.3D-11, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 0.289940 35 C pz 351 0.289940 36 C pz + 509 -0.289940 49 C pz 523 -0.289940 50 C pz + 341 -0.227830 35 C pz 355 -0.227830 36 C pz + 513 0.227830 49 C pz 527 0.227830 50 C pz + 277 0.222339 29 C pz 291 0.222339 30 C pz + + Vector 309 Occ=0.000000D+00 E= 5.807318D-01 Symmetry=b2u + MO Center= 1.1D-11, 1.4D-13, -8.1D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.462497 29 C s 292 -1.462497 30 C s + 570 1.462497 55 C s 584 -1.462497 56 C s + 307 1.262258 31 C px 321 -1.262258 32 C px + 543 -1.262258 53 C px 557 1.262258 54 C px + 42 1.054633 7 C s 56 -1.054633 8 C s + + Vector 310 Occ=0.000000D+00 E= 5.809778D-01 Symmetry=b1g + MO Center= -1.4D-11, 6.6D-10, -1.0D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.346317 29 C s 292 -1.346317 30 C s + 570 -1.346317 55 C s 584 1.346317 56 C s + 307 1.302762 31 C px 321 -1.302762 32 C px + 543 1.302762 53 C px 557 -1.302762 54 C px + 42 1.118079 7 C s 56 -1.118079 8 C s + + Vector 311 Occ=0.000000D+00 E= 5.870848D-01 Symmetry=b1u + MO Center= 1.2D-09, -4.3D-09, 3.6D-11, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.187998 9 C pz 83 0.187998 10 C pz + 777 0.187998 75 C pz 791 0.187998 76 C pz + 277 0.186165 29 C pz 291 0.186165 30 C pz + 569 0.186165 55 C pz 583 0.186165 56 C pz + 73 -0.162791 9 C pz 87 -0.162791 10 C pz + + Vector 312 Occ=0.000000D+00 E= 5.930643D-01 Symmetry=b2g + MO Center= 2.4D-08, -1.5D-08, -7.0D-11, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.267655 9 C pz 83 0.267655 10 C pz + 777 -0.267655 75 C pz 791 -0.267655 76 C pz + 73 -0.236696 9 C pz 87 -0.236696 10 C pz + 781 0.236696 75 C pz 795 0.236696 76 C pz + 9 0.190647 3 C pz 23 0.190647 4 C pz + + Vector 313 Occ=0.000000D+00 E= 5.932310D-01 Symmetry=ag + MO Center= 6.9D-10, -1.2D-11, -5.8D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.561177 29 C s 292 1.561177 30 C s + 570 1.561177 55 C s 584 1.561177 56 C s + 144 1.520775 16 C s 158 1.520775 17 C s + 704 1.520775 68 C s 718 1.520775 69 C s + 204 -1.368491 22 C s 218 -1.368491 23 C s + + Vector 314 Occ=0.000000D+00 E= 5.936865D-01 Symmetry=b3u + MO Center= 2.8D-10, 1.6D-12, 2.7D-11, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.567469 29 C s 292 1.567469 30 C s + 570 -1.567469 55 C s 584 -1.567469 56 C s + 144 1.550819 16 C s 158 1.550819 17 C s + 704 -1.550819 68 C s 718 -1.550819 69 C s + 204 -1.401840 22 C s 218 -1.401840 23 C s + + Vector 315 Occ=0.000000D+00 E= 5.942794D-01 Symmetry=b3g + MO Center= -4.1D-13, 4.3D-09, 6.2D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.212902 29 C pz 291 -0.212902 30 C pz + 569 0.212902 55 C pz 583 -0.212902 56 C pz + 203 0.209297 22 C pz 217 -0.209297 23 C pz + 643 0.209297 62 C pz 657 -0.209297 63 C pz + 143 0.202998 16 C pz 157 -0.202998 17 C pz + + Vector 316 Occ=0.000000D+00 E= 5.943337D-01 Symmetry=au + MO Center= -5.9D-14, 1.6D-08, 1.1D-12, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.211830 29 C pz 291 -0.211830 30 C pz + 569 -0.211830 55 C pz 583 0.211830 56 C pz + 203 0.209444 22 C pz 217 -0.209444 23 C pz + 643 -0.209444 62 C pz 657 0.209444 63 C pz + 143 0.203803 16 C pz 157 -0.203803 17 C pz + + Vector 317 Occ=0.000000D+00 E= 5.978675D-01 Symmetry=b2u + MO Center= 1.6D-10, 1.7D-10, -1.3D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.733842 42 C s 438 -2.733842 43 C s + 395 -2.080283 39 C px 409 2.080283 40 C px + 455 2.080283 45 C px 469 -2.080283 46 C px + 426 1.965480 42 C py 440 1.965480 43 C py + 394 -1.804811 39 C s 408 1.804811 40 C s + + Vector 318 Occ=0.000000D+00 E= 5.986924D-01 Symmetry=b1u + MO Center= -5.4D-08, 9.4D-13, 9.7D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.226897 9 C pz 83 0.226897 10 C pz + 777 0.226897 75 C pz 791 0.226897 76 C pz + 73 -0.205635 9 C pz 87 -0.205635 10 C pz + 781 -0.205635 75 C pz 795 -0.205635 76 C pz + 305 -0.198924 31 C pz 319 -0.198924 32 C pz + + Vector 319 Occ=0.000000D+00 E= 6.020697D-01 Symmetry=ag + MO Center= 5.0D-11, -1.1D-11, 1.4D-11, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.901214 7 C py 58 -0.901214 8 C py + 808 0.901214 77 C py 822 -0.901214 78 C py + 98 -0.789722 11 N s 764 -0.789722 74 N s + 70 0.604124 9 C s 84 0.604124 10 C s + 778 0.604124 75 C s 792 0.604124 76 C s + + Vector 320 Occ=0.000000D+00 E= 6.021363D-01 Symmetry=b3u + MO Center= 3.1D-10, 2.6D-11, 1.5D-11, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.981530 7 C py 58 -0.981530 8 C py + 808 -0.981530 77 C py 822 0.981530 78 C py + 98 -0.843680 11 N s 764 0.843680 74 N s + 70 0.703150 9 C s 84 0.703150 10 C s + 778 -0.703150 75 C s 792 -0.703150 76 C s + + Vector 321 Occ=0.000000D+00 E= 6.038310D-01 Symmetry=b1g + MO Center= 7.9D-11, 3.4D-10, 1.7D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 1.811552 14 C px 131 -1.811552 15 C px + 733 1.811552 70 C px 747 -1.811552 71 C px + 10 -1.559991 3 C s 24 1.559991 4 C s + 838 1.559991 81 C s 852 -1.559991 82 C s + 233 -1.495179 24 C px 247 1.495179 25 C px + + Vector 322 Occ=0.000000D+00 E= 6.091855D-01 Symmetry=b2u + MO Center= 1.8D-09, -1.6D-09, -6.1D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.591003 42 C s 438 -2.591003 43 C s + 395 -2.050547 39 C px 409 2.050547 40 C px + 455 2.050547 45 C px 469 -2.050547 46 C px + 426 1.915964 42 C py 440 1.915964 43 C py + 10 1.695169 3 C s 24 -1.695169 4 C s + + Vector 323 Occ=0.000000D+00 E= 6.123444D-01 Symmetry=ag + MO Center= 2.4D-10, 8.6D-10, -1.1D-11, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.916965 39 C s 408 0.916965 40 C s + 454 0.916965 45 C s 468 0.916965 46 C s + 308 -0.564045 31 C py 322 0.564045 32 C py + 544 -0.564045 53 C py 558 0.564045 54 C py + 278 -0.534790 29 C s 292 -0.534790 30 C s + + Vector 324 Occ=0.000000D+00 E= 6.146853D-01 Symmetry=b2g + MO Center= -1.4D-10, 2.9D-13, 1.1D-12, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.218840 3 C pz 23 0.218840 4 C pz + 837 -0.218840 81 C pz 851 -0.218840 82 C pz + 203 -0.207055 22 C pz 217 -0.207055 23 C pz + 643 0.207055 62 C pz 657 0.207055 63 C pz + 231 -0.192264 24 C pz 245 -0.192264 25 C pz + + Vector 325 Occ=0.000000D+00 E= 6.169557D-01 Symmetry=b3g + MO Center= 4.9D-13, 5.8D-11, 7.7D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.282968 9 C pz 83 -0.282968 10 C pz + 277 -0.282650 29 C pz 291 0.282650 30 C pz + 569 -0.282650 55 C pz 583 0.282650 56 C pz + 777 0.282968 75 C pz 791 -0.282968 76 C pz + 281 0.277248 29 C pz 295 -0.277248 30 C pz + + Vector 326 Occ=0.000000D+00 E= 6.172442D-01 Symmetry=au + MO Center= -3.8D-13, 5.9D-10, -1.7D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.284724 9 C pz 83 -0.284724 10 C pz + 277 -0.284934 29 C pz 291 0.284934 30 C pz + 569 0.284934 55 C pz 583 -0.284934 56 C pz + 777 -0.284724 75 C pz 791 0.284724 76 C pz + 281 0.279264 29 C pz 295 -0.279264 30 C pz + + Vector 327 Occ=0.000000D+00 E= 6.191836D-01 Symmetry=b1g + MO Center= 1.8D-08, 6.7D-11, -3.7D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.269495 35 C px 353 -1.269495 36 C px + 511 1.269495 49 C px 525 -1.269495 50 C px + 116 1.137640 14 C s 130 -1.137640 15 C s + 732 -1.137640 70 C s 746 1.137640 71 C s + 10 1.130208 3 C s 24 -1.130208 4 C s + + Vector 328 Occ=0.000000D+00 E= 6.225284D-01 Symmetry=b1u + MO Center= 7.7D-09, -6.0D-10, -1.6D-11, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 -0.230843 22 C pz 217 -0.230843 23 C pz + 643 -0.230843 62 C pz 657 -0.230843 63 C pz + 9 0.229020 3 C pz 23 0.229020 4 C pz + 837 0.229020 81 C pz 851 0.229020 82 C pz + 207 0.194078 22 C pz 221 0.194078 23 C pz + + Vector 329 Occ=0.000000D+00 E= 6.283444D-01 Symmetry=ag + MO Center= 9.6D-12, 7.0D-10, 1.7D-11, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.047165 9 C s 84 1.047165 10 C s + 778 1.047165 75 C s 792 1.047165 76 C s + 117 0.888468 14 C px 131 0.888468 15 C px + 733 -0.888468 70 C px 747 -0.888468 71 C px + 176 -0.812175 20 N s 190 -0.812175 21 N s + + Vector 330 Occ=0.000000D+00 E= 6.287623D-01 Symmetry=b3u + MO Center= 1.1D-10, -9.4D-10, 1.4D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.945005 9 C s 84 0.945005 10 C s + 778 -0.945005 75 C s 792 -0.945005 76 C s + 117 0.819342 14 C px 131 0.819342 15 C px + 733 0.819342 70 C px 747 0.819342 71 C px + 176 -0.746795 20 N s 190 -0.746795 21 N s + + Vector 331 Occ=0.000000D+00 E= 6.322860D-01 Symmetry=b2u + MO Center= -2.1D-08, -6.4D-12, -1.6D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.458833 42 C s 438 -2.458833 43 C s + 426 1.960249 42 C py 440 1.960249 43 C py + 395 -1.931602 39 C px 409 1.931602 40 C px + 455 1.931602 45 C px 469 -1.931602 46 C px + 394 -1.818220 39 C s 408 1.818220 40 C s + + Vector 332 Occ=0.000000D+00 E= 6.382296D-01 Symmetry=b2g + MO Center= 5.2D-09, -5.6D-10, -1.1D-10, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.249112 31 C pz 323 0.249112 32 C pz + 545 -0.249112 53 C pz 559 -0.249112 54 C pz + 143 0.234995 16 C pz 157 0.234995 17 C pz + 703 -0.234995 68 C pz 717 -0.234995 69 C pz + 147 -0.224254 16 C pz 161 -0.224254 17 C pz + + Vector 333 Occ=0.000000D+00 E= 6.383921D-01 Symmetry=b1g + MO Center= 1.7D-09, -1.6D-10, -3.6D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.536341 39 C py 410 1.536341 40 C py + 456 -1.536341 45 C py 470 -1.536341 46 C py + 425 -1.281799 42 C px 439 1.281799 43 C px + 144 1.147517 16 C s 158 -1.147517 17 C s + 704 -1.147517 68 C s 718 1.147517 69 C s + + Vector 334 Occ=0.000000D+00 E= 6.385136D-01 Symmetry=b3u + MO Center= -3.2D-10, 3.8D-10, 1.1D-10, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.446217 42 C px 435 0.446217 43 C px + 70 0.392434 9 C s 84 0.392434 10 C s + 778 -0.392434 75 C s 792 -0.392434 76 C s + 425 -0.357707 42 C px 439 -0.357707 43 C px + 338 -0.334261 35 C s 352 -0.334261 36 C s + + Vector 335 Occ=0.000000D+00 E= 6.498414D-01 Symmetry=ag + MO Center= 6.8D-08, -5.2D-09, -6.2D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.469868 22 C s 218 0.469868 23 C s + 644 0.469868 62 C s 658 0.469868 63 C s + 205 -0.404251 22 C px 219 -0.404251 23 C px + 645 0.404251 62 C px 659 0.404251 63 C px + 144 -0.346574 16 C s 158 -0.346574 17 C s + + Vector 336 Occ=0.000000D+00 E= 6.505056D-01 Symmetry=b3g + MO Center= 9.1D-08, -3.3D-10, 3.1D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.381107 42 C pz 441 -0.381107 43 C pz + 423 -0.332687 42 C pz 437 0.332687 43 C pz + 203 0.226234 22 C pz 217 -0.226234 23 C pz + 643 0.226234 62 C pz 657 -0.226234 63 C pz + 207 -0.209531 22 C pz 221 0.209531 23 C pz + + Vector 337 Occ=0.000000D+00 E= 6.516434D-01 Symmetry=b1g + MO Center= 8.2D-10, 1.7D-10, 1.5D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 0.565785 42 C px 439 -0.565785 43 C px + 396 -0.534311 39 C py 410 -0.534311 40 C py + 456 0.534311 45 C py 470 0.534311 46 C py + 44 0.490732 7 C py 58 0.490732 8 C py + 808 -0.490732 77 C py 822 -0.490732 78 C py + + Vector 338 Occ=0.000000D+00 E= 6.528959D-01 Symmetry=b1u + MO Center= 6.7D-09, -1.6D-10, 2.3D-11, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.314578 42 C pz 441 0.314578 43 C pz + 423 -0.263481 42 C pz 437 -0.263481 43 C pz + 147 -0.229880 16 C pz 161 -0.229880 17 C pz + 707 -0.229880 68 C pz 721 -0.229880 69 C pz + 341 -0.224420 35 C pz 355 -0.224420 36 C pz + + Vector 339 Occ=0.000000D+00 E= 6.531039D-01 Symmetry=b2u + MO Center= -1.2D-09, 6.3D-09, -3.2D-11, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.581079 29 C s 292 -0.581079 30 C s + 570 0.581079 55 C s 584 -0.581079 56 C s + 424 -0.517661 42 C s 438 0.517661 43 C s + 144 0.485472 16 C s 158 -0.485472 17 C s + 704 0.485472 68 C s 718 -0.485472 69 C s + + Vector 340 Occ=0.000000D+00 E= 6.533317D-01 Symmetry=au + MO Center= -9.1D-08, 4.1D-10, -6.4D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 0.255743 22 C pz 217 -0.255743 23 C pz + 643 -0.255743 62 C pz 657 0.255743 63 C pz + 207 -0.237529 22 C pz 221 0.237529 23 C pz + 647 0.237529 62 C pz 661 -0.237529 63 C pz + 73 0.218881 9 C pz 87 -0.218881 10 C pz + + Vector 341 Occ=0.000000D+00 E= 6.535450D-01 Symmetry=b3u + MO Center= -6.1D-08, 2.3D-10, 2.7D-12, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.423536 22 C s 218 0.423536 23 C s + 644 -0.423536 62 C s 658 -0.423536 63 C s + 117 -0.327040 14 C px 131 -0.327040 15 C px + 733 -0.327040 70 C px 747 -0.327040 71 C px + 70 -0.324056 9 C s 84 -0.324056 10 C s + + Vector 342 Occ=0.000000D+00 E= 6.569072D-01 Symmetry=ag + MO Center= -9.1D-10, -3.4D-11, -8.6D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.437830 14 C s 130 0.437830 15 C s + 732 0.437830 70 C s 746 0.437830 71 C s + 70 -0.360529 9 C s 84 -0.360529 10 C s + 778 -0.360529 75 C s 792 -0.360529 76 C s + 117 -0.270310 14 C px 131 -0.270310 15 C px + + Vector 343 Occ=0.000000D+00 E= 6.583722D-01 Symmetry=b2u + MO Center= -8.8D-10, -1.8D-09, -3.4D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.670120 39 C s 408 -0.670120 40 C s + 454 0.670120 45 C s 468 -0.670120 46 C s + 424 -0.634306 42 C s 438 0.634306 43 C s + 426 -0.592099 42 C py 440 -0.592099 43 C py + 395 0.462875 39 C px 409 -0.462875 40 C px + + Vector 344 Occ=0.000000D+00 E= 6.606676D-01 Symmetry=b3u + MO Center= -5.1D-09, 2.6D-10, -6.2D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.374368 14 C s 130 0.374368 15 C s + 732 -0.374368 70 C s 746 -0.374368 71 C s + 206 0.291898 22 C py 220 -0.291898 23 C py + 646 -0.291898 62 C py 660 0.291898 63 C py + 425 -0.280298 42 C px 439 -0.280298 43 C px + + Vector 345 Occ=0.000000D+00 E= 6.610260D-01 Symmetry=ag + MO Center= 3.2D-11, 1.5D-12, 6.7D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.628637 16 C s 158 0.628637 17 C s + 704 0.628637 68 C s 718 0.628637 69 C s + 204 -0.452086 22 C s 218 -0.452086 23 C s + 644 -0.452086 62 C s 658 -0.452086 63 C s + 206 -0.424733 22 C py 220 0.424733 23 C py + + Vector 346 Occ=0.000000D+00 E= 6.611390D-01 Symmetry=b3u + MO Center= -4.0D-09, 2.1D-10, 2.2D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.729509 16 C s 158 0.729509 17 C s + 704 -0.729509 68 C s 718 -0.729509 69 C s + 204 -0.514618 22 C s 218 -0.514618 23 C s + 644 0.514618 62 C s 658 0.514618 63 C s + 145 0.395207 16 C px 159 0.395207 17 C px + + Vector 347 Occ=0.000000D+00 E= 6.612446D-01 Symmetry=b2g + MO Center= -1.9D-08, -8.8D-14, -7.6D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.341682 22 C pz 221 0.341682 23 C pz + 647 -0.341682 62 C pz 661 -0.341682 63 C pz + 9 -0.277066 3 C pz 23 -0.277066 4 C pz + 203 -0.276649 22 C pz 217 -0.276649 23 C pz + 309 -0.276493 31 C pz 323 -0.276493 32 C pz + + Vector 348 Occ=0.000000D+00 E= 6.617436D-01 Symmetry=b3g + MO Center= 1.2D-10, 9.0D-11, -1.8D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.621435 42 C pz 441 -0.621435 43 C pz + 423 -0.542326 42 C pz 437 0.542326 43 C pz + 147 0.170489 16 C pz 161 -0.170489 17 C pz + 707 0.170489 68 C pz 721 -0.170489 69 C pz + 143 -0.167481 16 C pz 157 0.167481 17 C pz + + Vector 349 Occ=0.000000D+00 E= 6.661313D-01 Symmetry=b1u + MO Center= -2.1D-10, 3.8D-10, -9.5D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.321675 42 C pz 441 -0.321675 43 C pz + 207 0.303028 22 C pz 221 0.303028 23 C pz + 647 0.303028 62 C pz 661 0.303028 63 C pz + 13 0.254806 3 C pz 27 0.254806 4 C pz + 841 0.254806 81 C pz 855 0.254806 82 C pz + + Vector 350 Occ=0.000000D+00 E= 6.661954D-01 Symmetry=b1g + MO Center= -3.4D-09, 4.7D-10, 3.4D-11, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.024724 39 C py 410 1.024724 40 C py + 456 -1.024724 45 C py 470 -1.024724 46 C py + 425 -0.870436 42 C px 439 0.870436 43 C px + 204 -0.583672 22 C s 218 0.583672 23 C s + 644 0.583672 62 C s 658 -0.583672 63 C s + + Vector 351 Occ=0.000000D+00 E= 6.734761D-01 Symmetry=b3u + MO Center= 6.5D-10, -1.7D-10, 2.4D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.611999 39 C s 408 0.611999 40 C s + 454 -0.611999 45 C s 468 -0.611999 46 C s + 306 -0.487272 31 C s 320 -0.487272 32 C s + 542 0.487272 53 C s 556 0.487272 54 C s + 278 -0.448875 29 C s 292 -0.448875 30 C s + + Vector 352 Occ=0.000000D+00 E= 6.748088D-01 Symmetry=ag + MO Center= 5.1D-09, -3.6D-09, -5.3D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.444552 31 C s 320 0.444552 32 C s + 542 0.444552 53 C s 556 0.444552 54 C s + 144 -0.381310 16 C s 158 -0.381310 17 C s + 704 -0.381310 68 C s 718 -0.381310 69 C s + 204 0.371022 22 C s 218 0.371022 23 C s + + Vector 353 Occ=0.000000D+00 E= 6.773888D-01 Symmetry=b2u + MO Center= 2.5D-08, 1.1D-09, -2.4D-11, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.008389 3 C s 24 -1.008389 4 C s + 838 1.008389 81 C s 852 -1.008389 82 C s + 70 -0.853087 9 C s 84 0.853087 10 C s + 778 -0.853087 75 C s 792 0.853087 76 C s + 204 -0.754252 22 C s 218 0.754252 23 C s + + Vector 354 Occ=0.000000D+00 E= 6.820562D-01 Symmetry=b2g + MO Center= 4.7D-08, -2.1D-09, -4.7D-11, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.430015 16 C pz 161 0.430015 17 C pz + 707 -0.430015 68 C pz 721 -0.430015 69 C pz + 45 -0.338933 7 C pz 59 -0.338933 8 C pz + 809 0.338933 77 C pz 823 0.338933 78 C pz + 143 -0.296782 16 C pz 157 -0.296782 17 C pz + + Vector 355 Occ=0.000000D+00 E= 6.864144D-01 Symmetry=b1g + MO Center= -9.9D-10, -3.4D-11, -2.1D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.881563 9 C s 84 -0.881563 10 C s + 778 -0.881564 75 C s 792 0.881564 76 C s + 278 -0.872371 29 C s 292 0.872371 30 C s + 570 0.872371 55 C s 584 -0.872371 56 C s + 339 -0.736765 35 C px 353 0.736765 36 C px + + Vector 356 Occ=0.000000D+00 E= 6.866473D-01 Symmetry=b2u + MO Center= 1.8D-10, 8.7D-10, -1.1D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -0.985704 29 C s 292 0.985704 30 C s + 570 -0.985704 55 C s 584 0.985704 56 C s + 70 0.968133 9 C s 84 -0.968133 10 C s + 778 0.968133 75 C s 792 -0.968133 76 C s + 339 -0.722510 35 C px 353 0.722510 36 C px + + Vector 357 Occ=0.000000D+00 E= 6.887160D-01 Symmetry=b1u + MO Center= -4.6D-08, -1.3D-09, -1.1D-11, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.439325 42 C pz 441 0.439325 43 C pz + 147 0.397792 16 C pz 161 0.397792 17 C pz + 707 0.397792 68 C pz 721 0.397792 69 C pz + 309 0.368159 31 C pz 323 0.368159 32 C pz + 545 0.368159 53 C pz 559 0.368159 54 C pz + + Vector 358 Occ=0.000000D+00 E= 6.897763D-01 Symmetry=au + MO Center= -1.4D-10, 1.9D-09, -3.8D-11, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.415190 24 C pz 249 -0.415190 25 C pz + 619 -0.415190 60 C pz 633 0.415190 61 C pz + 341 -0.378559 35 C pz 355 0.378559 36 C pz + 513 0.378559 49 C pz 527 -0.378559 50 C pz + 119 0.359754 14 C pz 133 -0.359754 15 C pz + + Vector 359 Occ=0.000000D+00 E= 6.903412D-01 Symmetry=b1g + MO Center= -2.5D-08, -4.1D-10, 8.5D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.482003 39 C py 410 1.482003 40 C py + 456 -1.482003 45 C py 470 -1.482003 46 C py + 425 -1.331093 42 C px 439 1.331093 43 C px + 10 -1.118630 3 C s 24 1.118630 4 C s + 838 1.118630 81 C s 852 -1.118630 82 C s + + Vector 360 Occ=0.000000D+00 E= 6.915443D-01 Symmetry=b3g + MO Center= -3.8D-13, 9.8D-10, 1.6D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.404940 24 C pz 249 -0.404940 25 C pz + 619 0.404940 60 C pz 633 -0.404940 61 C pz + 119 0.395798 14 C pz 133 -0.395798 15 C pz + 735 0.395798 70 C pz 749 -0.395798 71 C pz + 341 -0.352781 35 C pz 355 0.352781 36 C pz + + Vector 361 Occ=0.000000D+00 E= 6.965155D-01 Symmetry=b3u + MO Center= -6.8D-09, 5.9D-10, 4.4D-11, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.728943 28 N s 598 -0.728943 57 N s + 308 -0.562338 31 C py 322 0.562338 32 C py + 544 0.562338 53 C py 558 -0.562338 54 C py + 306 -0.521476 31 C s 320 -0.521476 32 C s + 542 0.521476 53 C s 556 0.521476 54 C s + + Vector 362 Occ=0.000000D+00 E= 6.978690D-01 Symmetry=ag + MO Center= 9.0D-11, 3.0D-10, 3.9D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.611251 22 C s 218 0.611251 23 C s + 644 0.611251 62 C s 658 0.611251 63 C s + 144 -0.547062 16 C s 158 -0.547062 17 C s + 264 -0.546426 28 N s 598 -0.546426 57 N s + 704 -0.547062 68 C s 718 -0.547062 69 C s + + Vector 363 Occ=0.000000D+00 E= 7.021844D-01 Symmetry=b3u + MO Center= 4.3D-08, -7.4D-09, 1.3D-11, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.924565 22 C s 218 0.924565 23 C s + 644 -0.924565 62 C s 658 -0.924565 63 C s + 144 -0.824756 16 C s 158 -0.824756 17 C s + 704 0.824756 68 C s 718 0.824756 69 C s + 146 -0.554629 16 C py 160 0.554629 17 C py + + Vector 364 Occ=0.000000D+00 E= 7.040370D-01 Symmetry=au + MO Center= -2.4D-13, 2.1D-10, -2.2D-12, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.388560 3 C pz 27 -0.388560 4 C pz + 841 -0.388560 81 C pz 855 0.388560 82 C pz + 207 0.355004 22 C pz 221 -0.355004 23 C pz + 647 -0.355004 62 C pz 661 0.355004 63 C pz + 147 -0.299855 16 C pz 161 0.299855 17 C pz + + Vector 365 Occ=0.000000D+00 E= 7.065198D-01 Symmetry=b3g + MO Center= 2.4D-10, 3.4D-10, -1.9D-10, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.366920 16 C pz 161 -0.366920 17 C pz + 707 0.366920 68 C pz 721 -0.366920 69 C pz + 207 -0.355559 22 C pz 221 0.355559 23 C pz + 647 -0.355559 62 C pz 661 0.355559 63 C pz + 13 -0.324047 3 C pz 27 0.324047 4 C pz + + Vector 366 Occ=0.000000D+00 E= 7.069797D-01 Symmetry=b2u + MO Center= 4.9D-08, -2.4D-08, 2.0D-10, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.081002 22 C s 218 1.081002 23 C s + 644 -1.081002 62 C s 658 1.081002 63 C s + 144 1.007671 16 C s 158 -1.007671 17 C s + 704 1.007671 68 C s 718 -1.007671 69 C s + 205 0.521890 22 C px 219 -0.521890 23 C px + + Vector 367 Occ=0.000000D+00 E= 7.090659D-01 Symmetry=ag + MO Center= -3.6D-08, 2.6D-08, 9.1D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -0.632411 22 C s 218 -0.632411 23 C s + 644 -0.632411 62 C s 658 -0.632411 63 C s + 144 0.626070 16 C s 158 0.626070 17 C s + 704 0.626070 68 C s 718 0.626070 69 C s + 116 -0.487717 14 C s 130 -0.487717 15 C s + + Vector 368 Occ=0.000000D+00 E= 7.099562D-01 Symmetry=b1g + MO Center= -4.3D-08, 6.8D-09, -7.2D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.183267 22 C s 218 1.183267 23 C s + 644 1.183267 62 C s 658 -1.183267 63 C s + 144 1.139294 16 C s 158 -1.139294 17 C s + 704 -1.139294 68 C s 718 1.139294 69 C s + 396 -0.821492 39 C py 410 -0.821492 40 C py + + Vector 369 Occ=0.000000D+00 E= 7.145736D-01 Symmetry=b2u + MO Center= 1.6D-09, 6.1D-11, 1.4D-11, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.490248 3 C s 24 -1.490248 4 C s + 838 1.490248 81 C s 852 -1.490248 82 C s + 11 0.840036 3 C px 25 -0.840036 4 C px + 839 -0.840036 81 C px 853 0.840036 82 C px + 12 0.618194 3 C py 26 0.618194 4 C py + + Vector 370 Occ=0.000000D+00 E= 7.151946D-01 Symmetry=b1g + MO Center= 9.1D-10, 2.7D-10, 4.4D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.190032 3 C s 24 -1.190032 4 C s + 838 -1.190032 81 C s 852 1.190032 82 C s + 11 0.693240 3 C px 25 -0.693240 4 C px + 839 0.693240 81 C px 853 -0.693240 82 C px + 396 0.598415 39 C py 410 0.598415 40 C py + + Vector 371 Occ=0.000000D+00 E= 7.164617D-01 Symmetry=b3u + MO Center= -2.6D-09, 1.8D-10, -1.1D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.554143 11 N s 764 -0.554143 74 N s + 264 -0.508501 28 N s 598 0.508501 57 N s + 44 -0.456215 7 C py 58 0.456215 8 C py + 808 0.456215 77 C py 822 -0.456215 78 C py + 278 -0.357561 29 C s 292 -0.357561 30 C s + + Vector 372 Occ=0.000000D+00 E= 7.192536D-01 Symmetry=ag + MO Center= 7.0D-09, 5.0D-10, -5.0D-11, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.452860 11 N s 764 0.452860 74 N s + 424 -0.437400 42 C s 438 -0.437400 43 C s + 44 -0.410071 7 C py 58 0.410071 8 C py + 808 -0.410071 77 C py 822 0.410071 78 C py + 278 -0.314864 29 C s 292 -0.314864 30 C s + + Vector 373 Occ=0.000000D+00 E= 7.220897D-01 Symmetry=b2g + MO Center= 8.2D-08, -6.4D-10, 1.1D-11, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.427474 22 C pz 221 0.427474 23 C pz + 647 -0.427474 62 C pz 661 -0.427474 63 C pz + 45 0.420750 7 C pz 59 0.420750 8 C pz + 809 -0.420750 77 C pz 823 -0.420750 78 C pz + 235 -0.389221 24 C pz 249 -0.389221 25 C pz + + Vector 374 Occ=0.000000D+00 E= 7.256930D-01 Symmetry=b1u + MO Center= -8.1D-08, 1.1D-10, 6.5D-11, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.489592 42 C pz 441 -0.489592 43 C pz + 235 0.449897 24 C pz 249 0.449897 25 C pz + 619 0.449897 60 C pz 633 0.449897 61 C pz + 207 -0.360522 22 C pz 221 -0.360522 23 C pz + 647 -0.360522 62 C pz 661 -0.360522 63 C pz + + Vector 375 Occ=0.000000D+00 E= 7.267868D-01 Symmetry=ag + MO Center= -2.2D-09, 5.6D-10, -4.9D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.578576 11 N s 764 -0.578576 74 N s + 44 0.527441 7 C py 58 -0.527441 8 C py + 808 0.527441 77 C py 822 -0.527441 78 C py + 233 -0.410622 24 C px 247 -0.410622 25 C px + 617 0.410622 60 C px 631 0.410622 61 C px + + Vector 376 Occ=0.000000D+00 E= 7.280835D-01 Symmetry=b1g + MO Center= -3.8D-09, 4.1D-11, 1.2D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.009095 3 C s 24 -1.009095 4 C s + 838 -1.009095 81 C s 852 1.009095 82 C s + 12 0.547547 3 C py 26 0.547547 4 C py + 840 -0.547547 81 C py 854 -0.547547 82 C py + 425 -0.511099 42 C px 439 0.511099 43 C px + + Vector 377 Occ=0.000000D+00 E= 7.285806D-01 Symmetry=b3u + MO Center= -7.6D-09, -1.8D-10, -4.0D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.577105 11 N s 764 -0.577105 74 N s + 233 0.570699 24 C px 247 0.570699 25 C px + 617 0.570699 60 C px 631 0.570699 61 C px + 44 -0.522289 7 C py 58 0.522289 8 C py + 808 0.522289 77 C py 822 -0.522289 78 C py + + Vector 378 Occ=0.000000D+00 E= 7.325400D-01 Symmetry=au + MO Center= 1.2D-07, 2.7D-10, 7.3D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.460733 16 C pz 161 -0.460733 17 C pz + 707 -0.460733 68 C pz 721 0.460733 69 C pz + 207 -0.444842 22 C pz 221 0.444842 23 C pz + 647 0.444842 62 C pz 661 -0.444842 63 C pz + 13 0.392146 3 C pz 27 -0.392146 4 C pz + + Vector 379 Occ=0.000000D+00 E= 7.341746D-01 Symmetry=b2u + MO Center= 8.3D-08, -2.9D-09, -9.7D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.898344 3 C s 24 -0.898344 4 C s + 838 0.898344 81 C s 852 -0.898344 82 C s + 12 0.568700 3 C py 26 0.568700 4 C py + 840 0.568700 81 C py 854 0.568700 82 C py + 339 0.441742 35 C px 353 -0.441742 36 C px + + Vector 380 Occ=0.000000D+00 E= 7.349461D-01 Symmetry=b2g + MO Center= 1.0D-10, 5.2D-11, -1.5D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.545095 29 C pz 295 0.545095 30 C pz + 573 -0.545095 55 C pz 587 -0.545095 56 C pz + 73 0.511847 9 C pz 87 0.511847 10 C pz + 781 -0.511847 75 C pz 795 -0.511847 76 C pz + 235 -0.333305 24 C pz 249 -0.333305 25 C pz + + Vector 381 Occ=0.000000D+00 E= 7.354211D-01 Symmetry=b1u + MO Center= -2.2D-09, 1.8D-10, -2.1D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.525020 29 C pz 295 0.525020 30 C pz + 573 0.525020 55 C pz 587 0.525020 56 C pz + 73 0.515705 9 C pz 87 0.515705 10 C pz + 781 0.515705 75 C pz 795 0.515705 76 C pz + 45 -0.366044 7 C pz 59 -0.366044 8 C pz + + Vector 382 Occ=0.000000D+00 E= 7.356946D-01 Symmetry=b3g + MO Center= -1.2D-07, 2.5D-10, 2.0D-11, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.468068 3 C pz 27 -0.468068 4 C pz + 841 0.468068 81 C pz 855 -0.468068 82 C pz + 207 -0.448980 22 C pz 221 0.448980 23 C pz + 647 -0.448980 62 C pz 661 0.448980 63 C pz + 341 -0.446521 35 C pz 355 0.446521 36 C pz + + Vector 383 Occ=0.000000D+00 E= 7.372259D-01 Symmetry=ag + MO Center= -1.2D-09, 1.4D-09, -2.9D-12, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.832788 28 N s 598 0.832788 57 N s + 306 -0.725933 31 C s 320 -0.725933 32 C s + 542 -0.725933 53 C s 556 -0.725933 54 C s + 308 -0.377965 31 C py 322 0.377965 32 C py + 544 -0.377965 53 C py 558 0.377965 54 C py + + Vector 384 Occ=0.000000D+00 E= 7.408615D-01 Symmetry=b1g + MO Center= -9.0D-08, 3.2D-10, 1.6D-11, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -0.499383 42 C px 439 0.499383 43 C px + 232 0.463926 24 C s 246 -0.463926 25 C s + 616 -0.463926 60 C s 630 0.463926 61 C s + 279 0.431278 29 C px 293 -0.431278 30 C px + 571 0.431278 55 C px 585 -0.431278 56 C px + + Vector 385 Occ=0.000000D+00 E= 7.622773D-01 Symmetry=au + MO Center= 3.3D-09, 7.4D-11, 7.4D-11, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.657970 39 C pz 411 -0.657970 40 C pz + 457 -0.657970 45 C pz 471 0.657970 46 C pz + 235 0.375692 24 C pz 249 -0.375692 25 C pz + 393 -0.377484 39 C pz 407 0.377484 40 C pz + 453 0.377484 45 C pz 467 -0.377484 46 C pz + + Vector 386 Occ=0.000000D+00 E= 7.648458D-01 Symmetry=b2u + MO Center= 6.9D-09, 2.2D-10, -4.9D-13, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 -1.248579 42 C py 440 -1.248579 43 C py + 424 -1.157900 42 C s 438 1.157900 43 C s + 395 1.141926 39 C px 409 -1.141926 40 C px + 455 -1.141926 45 C px 469 1.141926 46 C px + 394 0.847367 39 C s 408 -0.847367 40 C s + + Vector 387 Occ=0.000000D+00 E= 7.685525D-01 Symmetry=b1g + MO Center= 3.9D-08, 2.8D-09, -8.3D-11, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.441412 39 C py 410 3.441412 40 C py + 456 -3.441412 45 C py 470 -3.441412 46 C py + 425 -2.818643 42 C px 439 2.818643 43 C px + 366 2.308168 37 N s 380 -2.308168 38 N s + 482 -2.308168 47 N s 496 2.308168 48 N s + + Vector 388 Occ=0.000000D+00 E= 7.691870D-01 Symmetry=b3u + MO Center= 2.7D-10, -3.1D-09, 3.3D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.681184 28 N s 598 -0.681184 57 N s + 307 0.632865 31 C px 321 0.632865 32 C px + 543 0.632865 53 C px 557 0.632865 54 C px + 306 -0.543284 31 C s 320 -0.543284 32 C s + 542 0.543284 53 C s 556 0.543284 54 C s + + Vector 389 Occ=0.000000D+00 E= 7.731518D-01 Symmetry=b2g + MO Center= -5.1D-11, 3.1D-10, -3.6D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.506601 16 C pz 161 0.506601 17 C pz + 707 -0.506601 68 C pz 721 -0.506601 69 C pz + 119 -0.371746 14 C pz 133 -0.371746 15 C pz + 735 0.371746 70 C pz 749 0.371746 71 C pz + 45 0.361800 7 C pz 59 0.361800 8 C pz + + Vector 390 Occ=0.000000D+00 E= 7.734588D-01 Symmetry=b1u + MO Center= -2.3D-10, 2.0D-11, 2.0D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.497707 42 C pz 441 0.497707 43 C pz + 119 0.466678 14 C pz 133 0.466678 15 C pz + 735 0.466678 70 C pz 749 0.466678 71 C pz + 147 -0.399517 16 C pz 161 -0.399517 17 C pz + 707 -0.399517 68 C pz 721 -0.399517 69 C pz + + Vector 391 Occ=0.000000D+00 E= 7.737369D-01 Symmetry=b2u + MO Center= -3.7D-08, 7.9D-10, 2.7D-11, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.514873 37 N s 380 -1.514873 38 N s + 482 1.514873 47 N s 496 -1.514873 48 N s + 339 -1.322449 35 C px 353 1.322449 36 C px + 511 1.322449 49 C px 525 -1.322449 50 C px + 395 1.312684 39 C px 409 -1.312684 40 C px + + Vector 392 Occ=0.000000D+00 E= 7.746689D-01 Symmetry=ag + MO Center= -2.0D-12, -1.6D-10, 9.0D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.939348 11 N s 764 -0.939348 74 N s + 42 0.896831 7 C s 56 0.896831 8 C s + 806 0.896831 77 C s 820 0.896831 78 C s + 72 -0.645150 9 C py 86 0.645150 10 C py + 780 -0.645150 75 C py 794 0.645150 76 C py + + Vector 393 Occ=0.000000D+00 E= 7.747189D-01 Symmetry=b3u + MO Center= -1.5D-11, -4.1D-10, 9.5D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.965795 11 N s 764 0.965795 74 N s + 42 0.912475 7 C s 56 0.912475 8 C s + 806 -0.912475 77 C s 820 -0.912475 78 C s + 72 -0.658540 9 C py 86 0.658540 10 C py + 780 0.658540 75 C py 794 -0.658540 76 C py + + Vector 394 Occ=0.000000D+00 E= 7.760837D-01 Symmetry=ag + MO Center= -3.0D-10, -1.7D-09, -3.1D-12, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 0.592203 31 C px 321 0.592203 32 C px + 543 -0.592203 53 C px 557 -0.592203 54 C px + 264 0.510399 28 N s 598 0.510399 57 N s + 338 -0.500342 35 C s 352 -0.500342 36 C s + 510 -0.500342 49 C s 524 -0.500342 50 C s + + Vector 395 Occ=0.000000D+00 E= 7.872092D-01 Symmetry=b1u + MO Center= 3.4D-08, -1.8D-10, -2.7D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.432556 9 C pz 87 0.432556 10 C pz + 781 0.432556 75 C pz 795 0.432556 76 C pz + 207 0.428203 22 C pz 221 0.428203 23 C pz + 647 0.428203 62 C pz 661 0.428203 63 C pz + 147 -0.374249 16 C pz 161 -0.374249 17 C pz + + Vector 396 Occ=0.000000D+00 E= 7.956384D-01 Symmetry=b2g + MO Center= -3.2D-08, -4.7D-10, -3.3D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.448239 9 C pz 87 0.448239 10 C pz + 781 -0.448239 75 C pz 795 -0.448239 76 C pz + 119 -0.389655 14 C pz 133 -0.389655 15 C pz + 735 0.389655 70 C pz 749 0.389655 71 C pz + 281 -0.333258 29 C pz 295 -0.333258 30 C pz + + Vector 397 Occ=0.000000D+00 E= 7.965784D-01 Symmetry=b3g + MO Center= -3.2D-09, 2.7D-11, -3.6D-11, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.431608 3 C pz 27 -0.431608 4 C pz + 841 0.431608 81 C pz 855 -0.431608 82 C pz + 281 -0.401882 29 C pz 295 0.401882 30 C pz + 573 -0.401882 55 C pz 587 0.401882 56 C pz + 341 0.394868 35 C pz 355 -0.394868 36 C pz + + Vector 398 Occ=0.000000D+00 E= 8.092169D-01 Symmetry=au + MO Center= 4.8D-09, -2.5D-10, -6.4D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.417843 9 C pz 87 -0.417843 10 C pz + 781 -0.417843 75 C pz 795 0.417843 76 C pz + 397 0.365579 39 C pz 411 -0.365579 40 C pz + 457 -0.365579 45 C pz 471 0.365579 46 C pz + 281 0.343017 29 C pz 295 -0.343017 30 C pz + + Vector 399 Occ=0.000000D+00 E= 8.251930D-01 Symmetry=b3g + MO Center= 7.0D-08, -8.0D-10, -3.2D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.550724 31 C pz 323 -0.550724 32 C pz + 545 0.550724 53 C pz 559 -0.550724 54 C pz + 45 0.544506 7 C pz 59 -0.544506 8 C pz + 809 0.544506 77 C pz 823 -0.544506 78 C pz + 341 -0.342260 35 C pz 355 0.342260 36 C pz + + Vector 400 Occ=0.000000D+00 E= 8.276015D-01 Symmetry=b2g + MO Center= 2.4D-12, 3.5D-10, 9.2D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.756222 24 C pz 249 0.756222 25 C pz + 619 -0.756222 60 C pz 633 -0.756222 61 C pz + 101 -0.412050 11 N pz 767 0.412050 74 N pz + 179 -0.365999 20 N pz 193 -0.365999 21 N pz + 675 0.365999 64 N pz 689 0.365999 65 N pz + + Vector 401 Occ=0.000000D+00 E= 8.298626D-01 Symmetry=b1u + MO Center= 6.1D-11, 5.4D-10, 7.1D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.764631 24 C pz 249 0.764631 25 C pz + 619 0.764631 60 C pz 633 0.764631 61 C pz + 101 -0.460052 11 N pz 767 -0.460052 74 N pz + 179 -0.444688 20 N pz 193 -0.444688 21 N pz + 675 -0.444688 64 N pz 689 -0.444688 65 N pz + + Vector 402 Occ=0.000000D+00 E= 8.302258D-01 Symmetry=au + MO Center= -7.4D-08, 1.9D-10, 3.7D-12, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.526236 7 C pz 59 0.526236 8 C pz + 809 0.526236 77 C pz 823 -0.526236 78 C pz + 119 0.510578 14 C pz 133 -0.510578 15 C pz + 735 -0.510578 70 C pz 749 0.510578 71 C pz + 13 0.481040 3 C pz 27 -0.481040 4 C pz + + Vector 403 Occ=0.000000D+00 E= 8.398827D-01 Symmetry=b1u + MO Center= 2.7D-08, -5.3D-10, 5.7D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.683731 14 C pz 133 0.683731 15 C pz + 735 0.683731 70 C pz 749 0.683731 71 C pz + 179 -0.391417 20 N pz 193 -0.391417 21 N pz + 675 -0.391417 64 N pz 689 -0.391417 65 N pz + 267 -0.350477 28 N pz 601 -0.350477 57 N pz + + Vector 404 Occ=0.000000D+00 E= 8.503873D-01 Symmetry=b2g + MO Center= -2.8D-08, 3.3D-11, -1.4D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.640174 14 C pz 133 0.640174 15 C pz + 735 -0.640174 70 C pz 749 -0.640174 71 C pz + 309 0.526092 31 C pz 323 0.526092 32 C pz + 545 -0.526092 53 C pz 559 -0.526092 54 C pz + 179 -0.486361 20 N pz 193 -0.486361 21 N pz + + Vector 405 Occ=0.000000D+00 E= 8.605327D-01 Symmetry=b2u + MO Center= 6.1D-08, -4.6D-09, -7.9D-11, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.050534 35 C px 353 -2.050534 36 C px + 511 -2.050534 49 C px 525 2.050534 50 C px + 307 1.564680 31 C px 321 -1.564680 32 C px + 543 -1.564680 53 C px 557 1.564680 54 C px + 426 -1.418702 42 C py 440 -1.418702 43 C py + + Vector 406 Occ=0.000000D+00 E= 8.619583D-01 Symmetry=b3g + MO Center= 1.1D-08, 6.8D-10, 1.0D-10, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.564536 14 C pz 133 -0.564536 15 C pz + 735 0.564536 70 C pz 749 -0.564536 71 C pz + 397 -0.556480 39 C pz 411 0.556480 40 C pz + 427 0.558501 42 C pz 441 -0.558501 43 C pz + 457 -0.556480 45 C pz 471 0.556480 46 C pz + + Vector 407 Occ=0.000000D+00 E= 8.636239D-01 Symmetry=b1g + MO Center= -7.0D-08, -4.5D-09, 3.3D-12, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 2.153698 39 C py 410 2.153698 40 C py + 456 -2.153698 45 C py 470 -2.153698 46 C py + 425 -1.479940 42 C px 439 1.479940 43 C px + 280 0.927302 29 C py 294 0.927302 30 C py + 572 -0.927302 55 C py 586 -0.927302 56 C py + + Vector 408 Occ=0.000000D+00 E= 8.690117D-01 Symmetry=au + MO Center= -2.8D-09, 3.2D-10, -5.3D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.566423 7 C pz 59 -0.566423 8 C pz + 809 -0.566423 77 C pz 823 0.566423 78 C pz + 73 -0.551027 9 C pz 87 0.551027 10 C pz + 781 0.551027 75 C pz 795 -0.551027 76 C pz + 309 -0.548031 31 C pz 323 0.548031 32 C pz + + Vector 409 Occ=0.000000D+00 E= 8.693127D-01 Symmetry=b3g + MO Center= 2.7D-10, 3.1D-10, 9.0D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.611522 7 C pz 59 -0.611522 8 C pz + 809 0.611522 77 C pz 823 -0.611522 78 C pz + 309 -0.594600 31 C pz 323 0.594600 32 C pz + 545 -0.594600 53 C pz 559 0.594600 54 C pz + 73 -0.487690 9 C pz 87 0.487690 10 C pz + + Vector 410 Occ=0.000000D+00 E= 8.698158D-01 Symmetry=b3u + MO Center= 1.5D-10, 4.6D-09, 1.3D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -0.974923 24 C s 246 -0.974923 25 C s + 616 0.974923 60 C s 630 0.974923 61 C s + 116 0.895844 14 C s 130 0.895844 15 C s + 732 -0.895844 70 C s 746 -0.895844 71 C s + 234 -0.826859 24 C py 248 0.826859 25 C py + + Vector 411 Occ=0.000000D+00 E= 8.702128D-01 Symmetry=ag + MO Center= 4.3D-12, 4.3D-09, 5.2D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -0.985368 24 C s 246 -0.985368 25 C s + 616 -0.985368 60 C s 630 -0.985368 61 C s + 116 0.910220 14 C s 130 0.910220 15 C s + 732 0.910220 70 C s 746 0.910220 71 C s + 234 -0.838356 24 C py 248 0.838356 25 C py + + Vector 412 Occ=0.000000D+00 E= 8.752520D-01 Symmetry=b3u + MO Center= -5.2D-11, 6.3D-11, -1.1D-12, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.071063 14 C px 131 -1.071063 15 C px + 733 -1.071063 70 C px 747 -1.071063 71 C px + 98 -1.045374 11 N s 764 1.045374 74 N s + 44 0.989597 7 C py 58 -0.989597 8 C py + 808 -0.989597 77 C py 822 0.989597 78 C py + + Vector 413 Occ=0.000000D+00 E= 8.753574D-01 Symmetry=ag + MO Center= 6.1D-11, 2.5D-10, -4.2D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.077479 14 C px 131 -1.077479 15 C px + 733 1.077479 70 C px 747 1.077479 71 C px + 98 -1.025964 11 N s 764 -1.025964 74 N s + 44 0.985716 7 C py 58 -0.985716 8 C py + 808 0.985716 77 C py 822 -0.985716 78 C py + + Vector 414 Occ=0.000000D+00 E= 8.858923D-01 Symmetry=b1g + MO Center= 7.1D-09, 7.5D-11, -1.9D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.003239 35 C px 353 -2.003239 36 C px + 511 2.003239 49 C px 525 -2.003239 50 C px + 279 -1.697950 29 C px 293 1.697950 30 C px + 571 -1.697950 55 C px 585 1.697950 56 C px + 307 1.504930 31 C px 321 -1.504930 32 C px + + Vector 415 Occ=0.000000D+00 E= 8.863146D-01 Symmetry=au + MO Center= -5.8D-09, -3.1D-11, 2.6D-11, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.617847 24 C pz 249 -0.617847 25 C pz + 619 -0.617847 60 C pz 633 0.617847 61 C pz + 341 0.614008 35 C pz 355 -0.614008 36 C pz + 513 -0.614008 49 C pz 527 0.614008 50 C pz + 119 -0.359729 14 C pz 133 0.359729 15 C pz + + Vector 416 Occ=0.000000D+00 E= 8.879304D-01 Symmetry=b2u + MO Center= -1.2D-09, 7.5D-11, 2.4D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.421330 24 C px 247 -1.421330 25 C px + 617 -1.421330 60 C px 631 1.421330 61 C px + 306 -1.033634 31 C s 320 1.033634 32 C s + 542 -1.033634 53 C s 556 1.033634 54 C s + 339 -1.027848 35 C px 353 1.027848 36 C px + + Vector 417 Occ=0.000000D+00 E= 8.974970D-01 Symmetry=b3u + MO Center= 1.3D-10, -4.2D-11, -9.0D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.724890 39 C s 408 0.724890 40 C s + 454 -0.724890 45 C s 468 -0.724890 46 C s + 205 0.589976 22 C px 219 0.589976 23 C px + 645 0.589976 62 C px 659 0.589976 63 C px + 116 0.577202 14 C s 130 0.577202 15 C s + + Vector 418 Occ=0.000000D+00 E= 8.975931D-01 Symmetry=ag + MO Center= -1.4D-10, -3.7D-10, -2.2D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 -0.631915 29 C py 294 0.631915 30 C py + 572 -0.631915 55 C py 586 0.631915 56 C py + 205 0.610342 22 C px 219 0.610342 23 C px + 645 -0.610342 62 C px 659 -0.610342 63 C px + 339 -0.555418 35 C px 353 -0.555418 36 C px + + Vector 419 Occ=0.000000D+00 E= 9.059886D-01 Symmetry=ag + MO Center= -7.1D-11, 1.3D-10, -3.8D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.177557 7 C py 58 -1.177557 8 C py + 808 1.177557 77 C py 822 -1.177557 78 C py + 11 -1.069662 3 C px 25 -1.069662 4 C px + 839 1.069662 81 C px 853 1.069662 82 C px + 70 1.031456 9 C s 84 1.031456 10 C s + + Vector 420 Occ=0.000000D+00 E= 9.063796D-01 Symmetry=b3u + MO Center= -2.4D-11, 1.2D-10, -2.9D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.175182 7 C py 58 -1.175182 8 C py + 808 -1.175182 77 C py 822 1.175182 78 C py + 11 -1.058968 3 C px 25 -1.058968 4 C px + 839 -1.058968 81 C px 853 -1.058968 82 C px + 70 1.023627 9 C s 84 1.023627 10 C s + + Vector 421 Occ=0.000000D+00 E= 9.089483D-01 Symmetry=b1g + MO Center= 1.5D-07, -4.4D-09, 4.2D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -1.840889 42 C px 439 1.840889 43 C px + 396 1.775588 39 C py 410 1.775588 40 C py + 456 -1.775588 45 C py 470 -1.775588 46 C py + 339 -1.166077 35 C px 353 1.166077 36 C px + 511 -1.166077 49 C px 525 1.166077 50 C px + + Vector 422 Occ=0.000000D+00 E= 9.109281D-01 Symmetry=b1u + MO Center= 2.5D-08, -3.1D-10, 3.6D-12, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.510014 37 N pz 383 0.510014 38 N pz + 485 0.510014 47 N pz 499 0.510014 48 N pz + 341 -0.403126 35 C pz 355 -0.403126 36 C pz + 513 -0.403126 49 C pz 527 -0.403126 50 C pz + 101 -0.399661 11 N pz 767 -0.399661 74 N pz + + Vector 423 Occ=0.000000D+00 E= 9.123767D-01 Symmetry=b2u + MO Center= -6.4D-08, 2.0D-10, -3.1D-12, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.211731 16 C px 159 -1.211731 17 C px + 705 -1.211731 68 C px 719 1.211731 69 C px + 72 1.059813 9 C py 86 1.059813 10 C py + 205 1.058206 22 C px 219 -1.058206 23 C px + 645 -1.058206 62 C px 659 1.058206 63 C px + + Vector 424 Occ=0.000000D+00 E= 9.131813D-01 Symmetry=b2g + MO Center= -2.1D-08, -1.6D-10, 3.0D-12, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.722609 37 N pz 383 0.722609 38 N pz + 485 -0.722609 47 N pz 499 -0.722609 48 N pz + 365 -0.435380 37 N pz 379 -0.435380 38 N pz + 481 0.435380 47 N pz 495 0.435380 48 N pz + 341 -0.313510 35 C pz 355 -0.313510 36 C pz + + Vector 425 Occ=0.000000D+00 E= 9.144155D-01 Symmetry=b1g + MO Center= -2.7D-11, -1.9D-11, -7.0D-12, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.215433 16 C px 159 -1.215433 17 C px + 705 1.215433 68 C px 719 -1.215433 69 C px + 72 1.057519 9 C py 86 1.057519 10 C py + 780 -1.057519 75 C py 794 -1.057519 76 C py + 205 0.897478 22 C px 219 -0.897478 23 C px + + Vector 426 Occ=0.000000D+00 E= 9.171871D-01 Symmetry=b3g + MO Center= -1.5D-09, 7.9D-11, -1.3D-12, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.674644 20 N pz 193 -0.674644 21 N pz + 675 0.674644 64 N pz 689 -0.674644 65 N pz + 235 -0.566830 24 C pz 249 0.566830 25 C pz + 619 -0.566830 60 C pz 633 0.566830 61 C pz + 397 0.498318 39 C pz 411 -0.498318 40 C pz + + Vector 427 Occ=0.000000D+00 E= 9.193117D-01 Symmetry=b2u + MO Center= -7.2D-09, -7.1D-10, 1.6D-11, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 3.208205 42 C py 440 3.208205 43 C py + 395 -2.342553 39 C px 409 2.342553 40 C px + 455 2.342553 45 C px 469 -2.342553 46 C px + 394 -2.156652 39 C s 408 2.156652 40 C s + 454 -2.156652 45 C s 468 2.156652 46 C s + + Vector 428 Occ=0.000000D+00 E= 9.207401D-01 Symmetry=au + MO Center= 1.0D-08, -1.0D-10, -9.3D-11, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.717751 20 N pz 193 -0.717751 21 N pz + 675 -0.717751 64 N pz 689 0.717751 65 N pz + 119 -0.518870 14 C pz 133 0.518870 15 C pz + 735 0.518870 70 C pz 749 -0.518870 71 C pz + 309 -0.443624 31 C pz 323 0.443624 32 C pz + + Vector 429 Occ=0.000000D+00 E= 9.216057D-01 Symmetry=b2u + MO Center= -3.8D-09, 2.1D-11, 1.4D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 2.107758 42 C py 440 2.107758 43 C py + 395 -1.443420 39 C px 409 1.443420 40 C px + 455 1.443420 45 C px 469 -1.443420 46 C px + 394 -1.361452 39 C s 408 1.361452 40 C s + 454 -1.361452 45 C s 468 1.361452 46 C s + + Vector 430 Occ=0.000000D+00 E= 9.219806D-01 Symmetry=b3u + MO Center= 1.1D-10, 1.1D-09, -1.1D-11, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.378311 16 C px 159 1.378311 17 C px + 705 1.378311 68 C px 719 1.378311 69 C px + 205 1.258235 22 C px 219 1.258235 23 C px + 645 1.258235 62 C px 659 1.258235 63 C px + 204 -1.028572 22 C s 218 -1.028572 23 C s + + Vector 431 Occ=0.000000D+00 E= 9.223501D-01 Symmetry=ag + MO Center= 2.5D-11, -2.8D-09, 2.4D-13, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.371177 16 C px 159 1.371177 17 C px + 705 -1.371177 68 C px 719 -1.371177 69 C px + 205 1.234656 22 C px 219 1.234656 23 C px + 645 -1.234656 62 C px 659 -1.234656 63 C px + 204 -1.065851 22 C s 218 -1.065851 23 C s + + Vector 432 Occ=0.000000D+00 E= 9.240070D-01 Symmetry=b1g + MO Center= -7.6D-08, -3.3D-11, 5.3D-11, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.485726 16 C s 158 -1.485726 17 C s + 704 -1.485726 68 C s 718 1.485726 69 C s + 71 -1.260748 9 C px 85 1.260748 10 C px + 779 -1.260748 75 C px 793 1.260748 76 C px + 42 1.086197 7 C s 56 -1.086197 8 C s + + Vector 433 Occ=0.000000D+00 E= 9.321110D-01 Symmetry=b3g + MO Center= -1.2D-08, 2.4D-10, -3.0D-11, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 1.214536 39 C pz 411 -1.214536 40 C pz + 457 1.214536 45 C pz 471 -1.214536 46 C pz + 427 -0.952910 42 C pz 441 0.952910 43 C pz + 341 -0.487074 35 C pz 355 0.487074 36 C pz + 513 -0.487074 49 C pz 527 0.487074 50 C pz + + Vector 434 Occ=0.000000D+00 E= 9.373520D-01 Symmetry=b2u + MO Center= 3.6D-09, -1.0D-10, -2.2D-12, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.516505 31 C s 320 -1.516505 32 C s + 542 1.516505 53 C s 556 -1.516505 54 C s + 339 1.287050 35 C px 353 -1.287050 36 C px + 511 -1.287050 49 C px 525 1.287050 50 C px + 10 -1.200652 3 C s 24 1.200652 4 C s + + Vector 435 Occ=0.000000D+00 E= 9.386223D-01 Symmetry=b1g + MO Center= -2.5D-11, -1.2D-11, 4.6D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.873116 3 C s 24 -1.873116 4 C s + 838 -1.873116 81 C s 852 1.873116 82 C s + 12 1.680696 3 C py 26 1.680696 4 C py + 840 -1.680696 81 C py 854 -1.680696 82 C py + 11 1.382572 3 C px 25 -1.382572 4 C px + + Vector 436 Occ=0.000000D+00 E= 9.391393D-01 Symmetry=b2u + MO Center= 2.2D-09, 4.7D-11, 1.2D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.413074 3 C s 24 -1.413074 4 C s + 838 1.413074 81 C s 852 -1.413074 82 C s + 11 1.347455 3 C px 25 -1.347455 4 C px + 839 -1.347455 81 C px 853 1.347455 82 C px + 12 1.267298 3 C py 26 1.267298 4 C py + + Vector 437 Occ=0.000000D+00 E= 9.392070D-01 Symmetry=ag + MO Center= -9.3D-11, 3.8D-09, -1.7D-12, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 2.763158 42 C py 440 -2.763158 43 C py + 418 1.965301 41 H s 448 1.965301 44 H s + 395 -1.129511 39 C px 409 -1.129511 40 C px + 455 1.129511 45 C px 469 1.129511 46 C px + 422 -0.676849 42 C py 436 0.676849 43 C py + + Vector 438 Occ=0.000000D+00 E= 9.411164D-01 Symmetry=b3u + MO Center= 6.8D-12, 3.4D-10, -1.2D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.576612 16 C s 158 -1.576612 17 C s + 704 1.576612 68 C s 718 1.576612 69 C s + 71 1.471828 9 C px 85 1.471828 10 C px + 779 1.471828 75 C px 793 1.471828 76 C px + 118 -1.376231 14 C py 132 1.376231 15 C py + + Vector 439 Occ=0.000000D+00 E= 9.414219D-01 Symmetry=ag + MO Center= -4.4D-12, -7.7D-11, 2.7D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.512680 16 C s 158 -1.512680 17 C s + 704 -1.512680 68 C s 718 -1.512680 69 C s + 71 1.421433 9 C px 85 1.421433 10 C px + 779 -1.421433 75 C px 793 -1.421433 76 C px + 146 -1.356053 16 C py 160 1.356053 17 C py + + Vector 440 Occ=0.000000D+00 E= 9.528084D-01 Symmetry=b2g + MO Center= -2.8D-09, 2.2D-12, 1.2D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.837219 28 N pz 601 -0.837219 57 N pz + 101 -0.718655 11 N pz 767 0.718655 74 N pz + 309 -0.565168 31 C pz 323 -0.565168 32 C pz + 545 0.565168 53 C pz 559 0.565168 54 C pz + 263 -0.443455 28 N pz 597 0.443455 57 N pz + + Vector 441 Occ=0.000000D+00 E= 9.552861D-01 Symmetry=b2u + MO Center= 3.7D-10, 1.5D-11, -2.6D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.540534 9 C s 84 1.540534 10 C s + 778 -1.540534 75 C s 792 1.540534 76 C s + 11 1.424380 3 C px 25 -1.424380 4 C px + 839 -1.424380 81 C px 853 1.424380 82 C px + 278 1.396814 29 C s 292 -1.396814 30 C s + + Vector 442 Occ=0.000000D+00 E= 9.558708D-01 Symmetry=b3u + MO Center= 5.7D-11, 2.4D-09, 8.9D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 -1.613922 39 C s 408 -1.613922 40 C s + 454 1.613922 45 C s 468 1.613922 46 C s + 279 1.541661 29 C px 293 1.541661 30 C px + 571 1.541661 55 C px 585 1.541661 56 C px + 425 -1.161335 42 C px 439 -1.161335 43 C px + + Vector 443 Occ=0.000000D+00 E= 9.563349D-01 Symmetry=b1g + MO Center= -8.6D-11, -1.8D-11, -5.1D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.366960 9 C s 84 1.366960 10 C s + 206 -1.360993 22 C py 220 -1.360993 23 C py + 646 1.360993 62 C py 660 1.360993 63 C py + 778 1.366960 75 C s 792 -1.366960 76 C s + 278 1.349021 29 C s 292 -1.349021 30 C s + + Vector 444 Occ=0.000000D+00 E= 9.593912D-01 Symmetry=b1g + MO Center= 5.3D-10, 1.7D-11, 3.1D-11, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.891663 39 C py 410 1.891663 40 C py + 456 -1.891663 45 C py 470 -1.891663 46 C py + 11 1.302413 3 C px 25 -1.302413 4 C px + 839 1.302413 81 C px 853 -1.302413 82 C px + 306 1.119544 31 C s 320 -1.119544 32 C s + + Vector 445 Occ=0.000000D+00 E= 9.621563D-01 Symmetry=b2u + MO Center= 3.8D-09, -6.8D-08, -4.0D-12, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.528696 24 C s 246 -1.528696 25 C s + 616 1.528696 60 C s 630 -1.528696 61 C s + 279 1.277638 29 C px 293 -1.277638 30 C px + 571 -1.277638 55 C px 585 1.277638 56 C px + 11 1.142477 3 C px 25 -1.142477 4 C px + + Vector 446 Occ=0.000000D+00 E= 9.637446D-01 Symmetry=b1u + MO Center= -9.0D-11, -2.0D-12, 2.3D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.745217 11 N pz 767 0.745217 74 N pz + 267 -0.675170 28 N pz 601 -0.675170 57 N pz + 309 0.613105 31 C pz 323 0.613105 32 C pz + 545 0.613105 53 C pz 559 0.613105 54 C pz + 97 -0.428033 11 N pz 763 -0.428033 74 N pz + + Vector 447 Occ=0.000000D+00 E= 9.637664D-01 Symmetry=ag + MO Center= -7.5D-12, 6.8D-08, 5.7D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 1.509208 29 C px 293 1.509208 30 C px + 571 -1.509208 55 C px 585 -1.509208 56 C px + 264 -1.217061 28 N s 598 -1.217061 57 N s + 330 -0.963924 33 H s 332 -0.963924 34 H s + 534 -0.963924 51 H s 536 -0.963924 52 H s + + Vector 448 Occ=0.000000D+00 E= 9.716277D-01 Symmetry=b1u + MO Center= -8.3D-10, 1.3D-11, -8.0D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.740290 28 N pz 601 0.740290 57 N pz + 101 0.544752 11 N pz 767 0.544752 74 N pz + 309 -0.461949 31 C pz 323 -0.461949 32 C pz + 545 -0.461949 53 C pz 559 -0.461949 54 C pz + 179 -0.445267 20 N pz 193 -0.445267 21 N pz + + Vector 449 Occ=0.000000D+00 E= 9.735567D-01 Symmetry=b2g + MO Center= -1.7D-11, 1.7D-10, 2.3D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.656432 11 N pz 767 -0.656432 74 N pz + 267 0.562101 28 N pz 601 -0.562101 57 N pz + 179 -0.472209 20 N pz 193 -0.472209 21 N pz + 675 0.472209 64 N pz 689 0.472209 65 N pz + 97 -0.400739 11 N pz 763 0.400739 74 N pz + + Vector 450 Occ=0.000000D+00 E= 9.872878D-01 Symmetry=b3u + MO Center= 2.0D-07, 1.4D-10, 7.7D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.922335 28 N s 598 -0.922335 57 N s + 206 0.902539 22 C py 220 -0.902539 23 C py + 646 -0.902540 62 C py 660 0.902540 63 C py + 234 0.886164 24 C py 248 -0.886164 25 C py + 308 -0.883009 31 C py 322 0.883009 32 C py + + Vector 451 Occ=0.000000D+00 E= 9.884382D-01 Symmetry=ag + MO Center= -2.0D-07, 3.7D-10, -7.0D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 234 0.940803 24 C py 248 -0.940803 25 C py + 618 0.940803 60 C py 632 -0.940803 61 C py + 278 -0.849044 29 C s 292 -0.849044 30 C s + 570 -0.849044 55 C s 584 -0.849044 56 C s + 206 0.833569 22 C py 220 -0.833569 23 C py + + Vector 452 Occ=0.000000D+00 E= 9.899908D-01 Symmetry=b1g + MO Center= -6.1D-09, -2.3D-09, -9.4D-12, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.029343 39 C py 410 3.029343 40 C py + 456 -3.029343 45 C py 470 -3.029343 46 C py + 425 -2.072290 42 C px 439 2.072290 43 C px + 367 1.951891 37 N px 381 -1.951891 38 N px + 483 1.951891 47 N px 497 -1.951891 48 N px + + Vector 453 Occ=0.000000D+00 E= 9.954903D-01 Symmetry=b2u + MO Center= -5.8D-10, 2.5D-11, -2.8D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.337325 3 C px 25 -1.337325 4 C px + 839 -1.337325 81 C px 853 1.337325 82 C px + 42 -1.293441 7 C s 56 1.293441 8 C s + 806 -1.293441 77 C s 820 1.293441 78 C s + 12 -1.168967 3 C py 26 -1.168967 4 C py + + Vector 454 Occ=0.000000D+00 E= 9.955443D-01 Symmetry=b3g + MO Center= -2.1D-10, 1.5D-10, -6.4D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 -0.968973 37 N pz 383 0.968973 38 N pz + 485 -0.968973 47 N pz 499 0.968973 48 N pz + 341 0.925697 35 C pz 355 -0.925697 36 C pz + 513 0.925697 49 C pz 527 -0.925697 50 C pz + 397 0.829083 39 C pz 411 -0.829083 40 C pz + + Vector 455 Occ=0.000000D+00 E= 9.956310D-01 Symmetry=b3u + MO Center= -1.2D-11, -3.5D-10, -1.7D-12, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.887768 39 C s 408 1.887768 40 C s + 454 -1.887768 45 C s 468 -1.887768 46 C s + 425 1.382125 42 C px 439 1.382125 43 C px + 338 -0.946719 35 C s 352 -0.946719 36 C s + 510 0.946719 49 C s 524 0.946719 50 C s + + Vector 456 Occ=0.000000D+00 E= 1.001675D+00 Symmetry=b1g + MO Center= 1.4D-10, -3.0D-10, 5.7D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.659323 7 C s 56 -1.659323 8 C s + 806 -1.659323 77 C s 820 1.659323 78 C s + 11 -1.445279 3 C px 25 1.445279 4 C px + 839 -1.445279 81 C px 853 1.445279 82 C px + 12 1.274250 3 C py 26 1.274250 4 C py + + Vector 457 Occ=0.000000D+00 E= 1.004122D+00 Symmetry=ag + MO Center= -8.7D-09, 4.3D-10, 1.7D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 1.292468 16 C py 160 -1.292468 17 C py + 706 1.292468 68 C py 720 -1.292468 69 C py + 234 -1.184036 24 C py 248 1.184036 25 C py + 618 -1.184036 60 C py 632 1.184036 61 C py + 206 -1.138816 22 C py 220 1.138816 23 C py + + Vector 458 Occ=0.000000D+00 E= 1.009035D+00 Symmetry=b2u + MO Center= 2.7D-09, -1.3D-08, 3.2D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.622560 42 C s 438 -1.622560 43 C s + 42 1.181414 7 C s 56 -1.181414 8 C s + 806 1.181414 77 C s 820 -1.181414 78 C s + 395 -1.155067 39 C px 409 1.155067 40 C px + 455 1.155067 45 C px 469 -1.155067 46 C px + + Vector 459 Occ=0.000000D+00 E= 1.012285D+00 Symmetry=b3u + MO Center= 7.8D-09, 2.2D-11, 9.0D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.471356 39 C s 408 1.471356 40 C s + 454 -1.471356 45 C s 468 -1.471356 46 C s + 205 1.243817 22 C px 219 1.243817 23 C px + 645 1.243817 62 C px 659 1.243817 63 C px + 234 1.148790 24 C py 248 -1.148790 25 C py + + Vector 460 Occ=0.000000D+00 E= 1.022055D+00 Symmetry=ag + MO Center= 8.4D-09, 1.2D-09, 2.6D-12, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.183468 35 C s 352 1.183468 36 C s + 510 1.183468 49 C s 524 1.183468 50 C s + 145 -0.941167 16 C px 159 -0.941167 17 C px + 705 0.941167 68 C px 719 0.941167 69 C px + 205 -0.796724 22 C px 219 -0.796724 23 C px + + Vector 461 Occ=0.000000D+00 E= 1.031805D+00 Symmetry=b1g + MO Center= -2.0D-09, 2.7D-09, -3.1D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.742817 9 C py 86 0.742817 10 C py + 780 -0.742817 75 C py 794 -0.742817 76 C py + 204 0.713603 22 C s 218 -0.713603 23 C s + 308 0.713702 31 C py 322 0.713702 32 C py + 544 -0.713702 53 C py 558 -0.713702 54 C py + + Vector 462 Occ=0.000000D+00 E= 1.033593D+00 Symmetry=b3u + MO Center= -7.1D-09, -1.4D-09, 2.9D-12, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.385103 39 C s 408 2.385103 40 C s + 454 -2.385103 45 C s 468 -2.385103 46 C s + 425 2.270118 42 C px 439 2.270118 43 C px + 396 -1.488543 39 C py 410 1.488543 40 C py + 456 1.488543 45 C py 470 -1.488543 46 C py + + Vector 463 Occ=0.000000D+00 E= 1.036684D+00 Symmetry=au + MO Center= 3.7D-11, 1.1D-10, -2.7D-12, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 -0.980580 37 N pz 383 0.980580 38 N pz + 485 0.980580 47 N pz 499 -0.980580 48 N pz + 341 0.892073 35 C pz 355 -0.892073 36 C pz + 513 -0.892073 49 C pz 527 0.892073 50 C pz + 397 0.837384 39 C pz 411 -0.837384 40 C pz + + Vector 464 Occ=0.000000D+00 E= 1.036999D+00 Symmetry=b2u + MO Center= -2.7D-11, 2.9D-10, 2.1D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.392099 42 C s 438 -1.392099 43 C s + 395 -0.987703 39 C px 409 0.987703 40 C px + 455 0.987703 45 C px 469 -0.987703 46 C px + 204 0.931161 22 C s 218 -0.931161 23 C s + 644 0.931161 62 C s 658 -0.931161 63 C s + + Vector 465 Occ=0.000000D+00 E= 1.038589D+00 Symmetry=b3u + MO Center= -1.4D-09, 4.1D-11, -1.0D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.828562 3 C s 24 0.828562 4 C s + 838 -0.828562 81 C s 852 -0.828562 82 C s + 117 0.783017 14 C px 131 0.783017 15 C px + 733 0.783017 70 C px 747 0.783017 71 C px + 71 0.747025 9 C px 85 0.747025 10 C px + + Vector 466 Occ=0.000000D+00 E= 1.038982D+00 Symmetry=ag + MO Center= -2.5D-09, 1.8D-11, 2.8D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -0.823488 22 C s 218 -0.823488 23 C s + 644 -0.823488 62 C s 658 -0.823488 63 C s + 10 0.788465 3 C s 24 0.788465 4 C s + 838 0.788465 81 C s 852 0.788465 82 C s + 71 0.710049 9 C px 85 0.710049 10 C px + + Vector 467 Occ=0.000000D+00 E= 1.041091D+00 Symmetry=b2u + MO Center= 2.1D-11, 9.4D-09, -6.1D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.669435 14 C py 132 1.669435 15 C py + 734 1.669435 70 C py 748 1.669435 71 C py + 177 1.343072 20 N px 191 -1.343072 21 N px + 673 -1.343072 64 N px 687 1.343072 65 N px + 234 -1.322369 24 C py 248 -1.322369 25 C py + + Vector 468 Occ=0.000000D+00 E= 1.041641D+00 Symmetry=b1g + MO Center= 3.0D-12, 1.5D-09, -2.5D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.670739 14 C py 132 1.670739 15 C py + 734 -1.670739 70 C py 748 -1.670739 71 C py + 177 1.357138 20 N px 191 -1.357138 21 N px + 234 -1.352045 24 C py 248 -1.352045 25 C py + 618 1.352045 60 C py 632 1.352045 61 C py + + Vector 469 Occ=0.000000D+00 E= 1.054970D+00 Symmetry=ag + MO Center= 5.9D-09, 2.2D-10, -2.3D-12, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.193121 3 C s 24 1.193121 4 C s + 838 1.193121 81 C s 852 1.193121 82 C s + 144 1.087702 16 C s 158 1.087702 17 C s + 704 1.087702 68 C s 718 1.087702 69 C s + 232 -0.885716 24 C s 246 -0.885716 25 C s + + Vector 470 Occ=0.000000D+00 E= 1.056167D+00 Symmetry=b3u + MO Center= -1.2D-09, -5.1D-12, -3.7D-12, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.149971 3 C s 24 1.149971 4 C s + 838 -1.149971 81 C s 852 -1.149971 82 C s + 144 1.126512 16 C s 158 1.126512 17 C s + 704 -1.126512 68 C s 718 -1.126512 69 C s + 232 -1.060060 24 C s 246 -1.060060 25 C s + + Vector 471 Occ=0.000000D+00 E= 1.069559D+00 Symmetry=b1g + MO Center= -3.0D-09, 5.1D-10, -1.6D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -1.242459 42 C px 439 1.242459 43 C px + 43 1.215671 7 C px 57 -1.215671 8 C px + 807 1.215671 77 C px 821 -1.215671 78 C px + 100 1.184444 11 N py 766 -1.184444 74 N py + 396 1.129462 39 C py 410 1.129462 40 C py + + Vector 472 Occ=0.000000D+00 E= 1.071763D+00 Symmetry=b2u + MO Center= -2.1D-10, 1.7D-09, 6.3D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.600189 7 C py 58 1.600189 8 C py + 808 1.600189 77 C py 822 1.600189 78 C py + 43 1.428994 7 C px 57 -1.428994 8 C px + 807 -1.428994 77 C px 821 1.428994 78 C px + 100 1.366788 11 N py 766 1.366788 74 N py + + Vector 473 Occ=0.000000D+00 E= 1.078481D+00 Symmetry=b1g + MO Center= 1.7D-09, 1.7D-10, -4.2D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.520316 7 C py 58 1.520316 8 C py + 808 -1.520316 77 C py 822 -1.520316 78 C py + 116 1.443470 14 C s 130 -1.443470 15 C s + 732 -1.443470 70 C s 746 1.443470 71 C s + 144 -1.412735 16 C s 158 1.412735 17 C s + + Vector 474 Occ=0.000000D+00 E= 1.078539D+00 Symmetry=ag + MO Center= -2.1D-09, -1.5D-10, -9.5D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.999532 14 C s 130 0.999532 15 C s + 732 0.999532 70 C s 746 0.999532 71 C s + 367 0.967597 37 N px 381 0.967597 38 N px + 483 -0.967597 47 N px 497 -0.967597 48 N px + 232 -0.957843 24 C s 246 -0.957843 25 C s + + Vector 475 Occ=0.000000D+00 E= 1.085450D+00 Symmetry=b2u + MO Center= 8.5D-12, 2.0D-11, 4.6D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.196984 42 C s 438 -2.196984 43 C s + 395 -1.782404 39 C px 409 1.782404 40 C px + 455 1.782404 45 C px 469 -1.782404 46 C px + 42 -1.261411 7 C s 56 1.261411 8 C s + 806 -1.261411 77 C s 820 1.261411 78 C s + + Vector 476 Occ=0.000000D+00 E= 1.085859D+00 Symmetry=b3u + MO Center= -2.3D-10, -2.5D-10, -3.6D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.327866 42 C px 439 1.327866 43 C px + 234 -1.116670 24 C py 248 1.116670 25 C py + 618 1.116670 60 C py 632 -1.116670 61 C py + 338 1.018725 35 C s 352 1.018725 36 C s + 510 -1.018725 49 C s 524 -1.018725 50 C s + + Vector 477 Occ=0.000000D+00 E= 1.096743D+00 Symmetry=b2u + MO Center= -2.1D-10, 2.2D-10, 2.7D-12, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.487627 7 C s 56 -1.487627 8 C s + 806 1.487627 77 C s 820 -1.487627 78 C s + 72 -1.284842 9 C py 86 -1.284842 10 C py + 780 -1.284842 75 C py 794 -1.284842 76 C py + 100 1.218637 11 N py 766 1.218637 74 N py + + Vector 478 Occ=0.000000D+00 E= 1.096856D+00 Symmetry=b1g + MO Center= -3.0D-11, -3.4D-11, -4.2D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.601364 7 C s 56 -1.601364 8 C s + 806 -1.601364 77 C s 820 1.601364 78 C s + 72 -1.378889 9 C py 86 -1.378889 10 C py + 780 1.378889 75 C py 794 1.378889 76 C py + 100 1.196449 11 N py 766 -1.196449 74 N py + + Vector 479 Occ=0.000000D+00 E= 1.102559D+00 Symmetry=b3u + MO Center= -5.0D-10, -7.1D-12, 9.5D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.428833 14 C s 130 1.428833 15 C s + 732 -1.428833 70 C s 746 -1.428833 71 C s + 280 -0.971201 29 C py 294 0.971201 30 C py + 572 0.971201 55 C py 586 -0.971201 56 C py + 308 -0.935754 31 C py 322 0.935754 32 C py + + Vector 480 Occ=0.000000D+00 E= 1.110984D+00 Symmetry=ag + MO Center= -1.2D-09, -6.5D-10, 2.3D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.189875 14 C s 130 1.189875 15 C s + 732 1.189875 70 C s 746 1.189875 71 C s + 339 -1.006688 35 C px 353 -1.006688 36 C px + 511 1.006688 49 C px 525 1.006688 50 C px + 367 -0.919639 37 N px 381 -0.919639 38 N px + + Vector 481 Occ=0.000000D+00 E= 1.115616D+00 Symmetry=ag + MO Center= 2.8D-10, 6.9D-11, 6.9D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.222983 3 C s 24 1.222983 4 C s + 838 1.222983 81 C s 852 1.222983 82 C s + 117 -1.007060 14 C px 131 -1.007060 15 C px + 733 1.007060 70 C px 747 1.007060 71 C px + 278 0.997391 29 C s 292 0.997391 30 C s + + Vector 482 Occ=0.000000D+00 E= 1.125474D+00 Symmetry=b3u + MO Center= -2.9D-10, -9.5D-11, 1.6D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.563047 29 C s 292 1.563047 30 C s + 570 -1.563047 55 C s 584 -1.563047 56 C s + 10 1.339487 3 C s 24 1.339487 4 C s + 838 -1.339487 81 C s 852 -1.339487 82 C s + 117 -1.173356 14 C px 131 -1.173356 15 C px + + Vector 483 Occ=0.000000D+00 E= 1.139349D+00 Symmetry=b1g + MO Center= 1.3D-10, 8.1D-11, 9.3D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 1.428835 35 C py 354 1.428835 36 C py + 512 -1.428835 49 C py 526 -1.428835 50 C py + 306 1.246085 31 C s 320 -1.246085 32 C s + 542 -1.246085 53 C s 556 1.246085 54 C s + 425 1.126398 42 C px 439 -1.126398 43 C px + + Vector 484 Occ=0.000000D+00 E= 1.139476D+00 Symmetry=b2u + MO Center= 9.1D-11, 8.4D-10, 1.0D-12, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.593426 31 C s 320 -1.593426 32 C s + 542 1.593426 53 C s 556 -1.593426 54 C s + 424 1.468767 42 C s 438 -1.468767 43 C s + 280 -1.232251 29 C py 294 -1.232251 30 C py + 572 -1.232251 55 C py 586 -1.232251 56 C py + + Vector 485 Occ=0.000000D+00 E= 1.147827D+00 Symmetry=ag + MO Center= 7.6D-10, -3.5D-10, -3.8D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.337291 22 C s 218 1.337291 23 C s + 644 1.337291 62 C s 658 1.337291 63 C s + 264 0.999350 28 N s 598 0.999350 57 N s + 233 0.954047 24 C px 247 0.954047 25 C px + 340 0.956117 35 C py 354 -0.956117 36 C py + + Vector 486 Occ=0.000000D+00 E= 1.159023D+00 Symmetry=b2u + MO Center= 2.3D-08, 1.4D-10, -7.1D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 1.215704 39 C px 409 -1.215704 40 C px + 455 -1.215704 45 C px 469 1.215704 46 C px + 396 1.171324 39 C py 410 1.171324 40 C py + 456 1.171324 45 C py 470 1.171324 46 C py + 306 0.906990 31 C s 320 -0.906990 32 C s + + Vector 487 Occ=0.000000D+00 E= 1.188696D+00 Symmetry=b3u + MO Center= 3.1D-08, 1.4D-09, 1.2D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.720916 42 C px 439 1.720916 43 C px + 394 1.481408 39 C s 408 1.481408 40 C s + 454 -1.481408 45 C s 468 -1.481408 46 C s + 396 -1.079181 39 C py 410 1.079181 40 C py + 456 1.079181 45 C py 470 -1.079181 46 C py + + Vector 488 Occ=0.000000D+00 E= 1.189868D+00 Symmetry=ag + MO Center= 4.5D-07, 2.5D-09, -2.0D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.634036 24 C px 247 1.634036 25 C px + 617 -1.634036 60 C px 631 -1.634036 61 C px + 424 1.542910 42 C s 438 1.542910 43 C s + 306 -1.390566 31 C s 320 -1.390566 32 C s + 542 -1.390566 53 C s 556 -1.390566 54 C s + + Vector 489 Occ=0.000000D+00 E= 1.190752D+00 Symmetry=b1g + MO Center= -1.9D-08, -2.6D-10, -3.4D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 -1.352225 39 C py 410 -1.352225 40 C py + 456 1.352225 45 C py 470 1.352225 46 C py + 425 1.325335 42 C px 439 -1.325335 43 C px + 306 1.313229 31 C s 320 -1.313229 32 C s + 542 -1.313229 53 C s 556 1.313229 54 C s + + Vector 490 Occ=0.000000D+00 E= 1.190810D+00 Symmetry=b3u + MO Center= -4.6D-07, -3.9D-11, -1.6D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.242739 24 C px 247 1.242739 25 C px + 617 1.242739 60 C px 631 1.242739 61 C px + 306 -0.962976 31 C s 320 -0.962976 32 C s + 542 0.962976 53 C s 556 0.962976 54 C s + 338 0.759449 35 C s 352 0.759449 36 C s + + Vector 491 Occ=0.000000D+00 E= 1.206538D+00 Symmetry=b2u + MO Center= 5.6D-11, -3.4D-09, -4.2D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.479748 7 C py 58 1.479748 8 C py + 808 1.479748 77 C py 822 1.479748 78 C py + 340 1.335235 35 C py 354 1.335235 36 C py + 512 1.335235 49 C py 526 1.335235 50 C py + 100 1.034980 11 N py 766 1.034980 74 N py + + Vector 492 Occ=0.000000D+00 E= 1.207094D+00 Symmetry=ag + MO Center= -1.2D-09, 2.9D-11, -1.4D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.634318 42 C s 438 1.634318 43 C s + 232 1.411542 24 C s 246 1.411542 25 C s + 616 1.411542 60 C s 630 1.411542 61 C s + 116 1.329649 14 C s 130 1.329649 15 C s + 732 1.329649 70 C s 746 1.329649 71 C s + + Vector 493 Occ=0.000000D+00 E= 1.212586D+00 Symmetry=b1g + MO Center= -2.2D-09, -9.6D-10, 4.9D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 1.639291 29 C py 294 1.639291 30 C py + 572 -1.639291 55 C py 586 -1.639291 56 C py + 308 1.477868 31 C py 322 1.477868 32 C py + 544 -1.477868 53 C py 558 -1.477868 54 C py + 44 1.373392 7 C py 58 1.373392 8 C py + + Vector 494 Occ=0.000000D+00 E= 1.214757D+00 Symmetry=b2u + MO Center= 2.8D-09, -1.3D-09, 2.1D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 1.187764 29 C py 294 1.187764 30 C py + 572 1.187764 55 C py 586 1.187764 56 C py + 72 1.110184 9 C py 86 1.110184 10 C py + 780 1.110184 75 C py 794 1.110184 76 C py + 395 1.080867 39 C px 409 -1.080867 40 C px + + Vector 495 Occ=0.000000D+00 E= 1.216468D+00 Symmetry=ag + MO Center= -2.1D-08, -1.4D-09, -1.1D-12, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.468440 7 C s 56 1.468440 8 C s + 806 1.468440 77 C s 820 1.468440 78 C s + 117 1.387050 14 C px 131 1.387050 15 C px + 733 -1.387050 70 C px 747 -1.387050 71 C px + 72 -1.050906 9 C py 86 1.050906 10 C py + + Vector 496 Occ=0.000000D+00 E= 1.220195D+00 Symmetry=b3u + MO Center= -1.6D-09, -1.2D-09, 1.1D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.984534 14 C s 130 1.984534 15 C s + 732 -1.984534 70 C s 746 -1.984534 71 C s + 306 -1.719030 31 C s 320 -1.719030 32 C s + 542 1.719030 53 C s 556 1.719030 54 C s + 280 1.503527 29 C py 294 -1.503527 30 C py + + Vector 497 Occ=0.000000D+00 E= 1.225917D+00 Symmetry=b3u + MO Center= 1.3D-09, 3.4D-11, -2.5D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.058304 7 C s 56 2.058304 8 C s + 806 -2.058304 77 C s 820 -2.058304 78 C s + 117 1.618417 14 C px 131 1.618417 15 C px + 733 1.618417 70 C px 747 1.618417 71 C px + 71 1.371745 9 C px 85 1.371745 10 C px + + Vector 498 Occ=0.000000D+00 E= 1.232691D+00 Symmetry=ag + MO Center= 5.7D-09, 2.0D-09, 1.9D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.948645 7 C s 56 1.948645 8 C s + 806 1.948645 77 C s 820 1.948645 78 C s + 116 -1.897161 14 C s 130 -1.897161 15 C s + 732 -1.897161 70 C s 746 -1.897161 71 C s + 71 1.646276 9 C px 85 1.646276 10 C px + + Vector 499 Occ=0.000000D+00 E= 1.239898D+00 Symmetry=b1g + MO Center= 3.9D-08, -1.1D-09, -2.5D-12, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.027601 35 C px 353 -2.027601 36 C px + 511 2.027601 49 C px 525 -2.027601 50 C px + 307 1.713940 31 C px 321 -1.713940 32 C px + 543 1.713940 53 C px 557 -1.713940 54 C px + 278 1.107788 29 C s 292 -1.107788 30 C s + + Vector 500 Occ=0.000000D+00 E= 1.249708D+00 Symmetry=b3u + MO Center= -4.3D-09, 4.4D-11, 4.5D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.032348 24 C px 247 2.032348 25 C px + 617 2.032348 60 C px 631 2.032348 61 C px + 117 1.665322 14 C px 131 1.665322 15 C px + 733 1.665322 70 C px 747 1.665322 71 C px + 279 1.553806 29 C px 293 1.553806 30 C px + + Vector 501 Occ=0.000000D+00 E= 1.267519D+00 Symmetry=b2u + MO Center= -4.3D-08, 2.0D-10, 1.5D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.677049 31 C px 321 -1.677049 32 C px + 543 -1.677049 53 C px 557 1.677049 54 C px + 338 1.423732 35 C s 352 -1.423732 36 C s + 510 1.423732 49 C s 524 -1.423732 50 C s + 340 1.384189 35 C py 354 1.384189 36 C py + + Vector 502 Occ=0.000000D+00 E= 1.277422D+00 Symmetry=b3u + MO Center= 2.1D-07, -2.0D-09, 1.5D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.518282 9 C px 85 1.518282 10 C px + 779 1.518282 75 C px 793 1.518282 76 C px + 43 -1.250440 7 C px 57 -1.250440 8 C px + 807 -1.250440 77 C px 821 -1.250440 78 C px + 306 -1.196831 31 C s 320 -1.196831 32 C s + + Vector 503 Occ=0.000000D+00 E= 1.281327D+00 Symmetry=ag + MO Center= -2.1D-07, 4.0D-10, -8.4D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.833367 31 C s 320 -1.833367 32 C s + 542 -1.833367 53 C s 556 -1.833367 54 C s + 71 1.684282 9 C px 85 1.684282 10 C px + 779 -1.684282 75 C px 793 -1.684282 76 C px + 280 1.628020 29 C py 294 -1.628020 30 C py + + Vector 504 Occ=0.000000D+00 E= 1.287509D+00 Symmetry=b1g + MO Center= -2.6D-09, 3.4D-09, 4.5D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 2.622448 42 C px 439 -2.622448 43 C px + 396 -2.421320 39 C py 410 -2.421320 40 C py + 456 2.421320 45 C py 470 2.421320 46 C py + 308 -2.297763 31 C py 322 -2.297763 32 C py + 544 2.297763 53 C py 558 2.297763 54 C py + + Vector 505 Occ=0.000000D+00 E= 1.292383D+00 Symmetry=b2g + MO Center= 7.4D-09, -2.0D-10, -1.1D-11, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.253954 39 C d -1 413 -0.253954 40 C d -1 + 459 -0.253954 45 C d -1 473 0.253954 46 C d -1 + 431 -0.186705 42 C d 1 445 -0.186705 43 C d 1 + 373 0.134275 37 N d 1 387 0.134275 38 N d 1 + 489 0.134275 47 N d 1 503 0.134275 48 N d 1 + + Vector 506 Occ=0.000000D+00 E= 1.294089D+00 Symmetry=b3u + MO Center= 2.1D-07, -3.2D-09, 8.7D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.172127 7 C s 56 1.172127 8 C s + 806 -1.172127 77 C s 820 -1.172127 78 C s + 307 -1.041236 31 C px 321 -1.041236 32 C px + 543 -1.041236 53 C px 557 -1.041236 54 C px + 279 1.019853 29 C px 293 1.019853 30 C px + + Vector 507 Occ=0.000000D+00 E= 1.295045D+00 Symmetry=ag + MO Center= -2.3D-07, -1.1D-12, -6.6D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.533925 31 C s 320 -1.533925 32 C s + 542 -1.533925 53 C s 556 -1.533925 54 C s + 279 1.510416 29 C px 293 1.510416 30 C px + 571 -1.510416 55 C px 585 -1.510416 56 C px + 42 1.315621 7 C s 56 1.315621 8 C s + + Vector 508 Occ=0.000000D+00 E= 1.300532D+00 Symmetry=b2u + MO Center= 4.1D-09, 3.8D-10, 1.3D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.965544 31 C py 322 2.965544 32 C py + 544 2.965544 53 C py 558 2.965544 54 C py + 44 1.783602 7 C py 58 1.783602 8 C py + 808 1.783602 77 C py 822 1.783602 78 C py + 340 -1.774357 35 C py 354 -1.774357 36 C py + + Vector 509 Occ=0.000000D+00 E= 1.301824D+00 Symmetry=b1g + MO Center= 3.7D-07, 5.5D-10, -6.3D-12, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 266 1.467278 28 N py 600 -1.467278 57 N py + 234 1.192681 24 C py 248 1.192681 25 C py + 618 -1.192681 60 C py 632 -1.192681 61 C py + 306 1.065196 31 C s 320 -1.065196 32 C s + 542 -1.065196 53 C s 556 1.065196 54 C s + + Vector 510 Occ=0.000000D+00 E= 1.303173D+00 Symmetry=b2u + MO Center= -3.4D-07, 4.8D-10, 2.4D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.133969 31 C py 322 2.133969 32 C py + 544 2.133969 53 C py 558 2.133969 54 C py + 306 -1.438237 31 C s 320 1.438237 32 C s + 542 -1.438237 53 C s 556 1.438237 54 C s + 278 1.427412 29 C s 292 -1.427412 30 C s + + Vector 511 Occ=0.000000D+00 E= 1.305408D+00 Symmetry=b1g + MO Center= -7.4D-09, 1.5D-10, 4.2D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.836457 31 C py 322 2.836457 32 C py + 544 -2.836457 53 C py 558 -2.836457 54 C py + 44 1.600667 7 C py 58 1.600667 8 C py + 808 -1.600667 77 C py 822 -1.600667 78 C py + 117 -1.416238 14 C px 131 1.416238 15 C px + + Vector 512 Occ=0.000000D+00 E= 1.311883D+00 Symmetry=b1u + MO Center= -3.2D-09, -4.6D-10, -3.2D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 -0.183817 37 N d 1 387 -0.183817 38 N d 1 + 489 0.183817 47 N d 1 503 0.183817 48 N d 1 + 343 0.176653 35 C d -1 357 -0.176653 36 C d -1 + 515 0.176653 49 C d -1 529 -0.176653 50 C d -1 + 399 -0.156012 39 C d -1 413 0.156012 40 C d -1 + + Vector 513 Occ=0.000000D+00 E= 1.314472D+00 Symmetry=ag + MO Center= 2.2D-08, 3.3D-10, 4.4D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 1.561393 29 C px 293 1.561393 30 C px + 571 -1.561393 55 C px 585 -1.561393 56 C px + 306 -1.190521 31 C s 320 -1.190521 32 C s + 542 -1.190521 53 C s 556 -1.190521 54 C s + 233 1.056394 24 C px 247 1.056394 25 C px + + Vector 514 Occ=0.000000D+00 E= 1.320177D+00 Symmetry=b3u + MO Center= -1.8D-11, 3.3D-09, -1.2D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.280222 31 C px 321 1.280222 32 C px + 543 1.280222 53 C px 557 1.280222 54 C px + 279 -1.220452 29 C px 293 -1.220452 30 C px + 571 -1.220452 55 C px 585 -1.220452 56 C px + 232 -1.202121 24 C s 246 -1.202121 25 C s + + Vector 515 Occ=0.000000D+00 E= 1.321977D+00 Symmetry=b2u + MO Center= -9.7D-09, 2.3D-10, 5.8D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.746359 7 C py 58 1.746359 8 C py + 808 1.746359 77 C py 822 1.746359 78 C py + 117 -1.154937 14 C px 131 1.154937 15 C px + 733 1.154937 70 C px 747 -1.154937 71 C px + 72 1.123277 9 C py 86 1.123277 10 C py + + Vector 516 Occ=0.000000D+00 E= 1.323120D+00 Symmetry=b1g + MO Center= 3.6D-10, -1.0D-09, 4.9D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.499862 7 C py 58 1.499862 8 C py + 808 -1.499862 77 C py 822 -1.499862 78 C py + 116 1.021784 14 C s 130 -1.021784 15 C s + 732 -1.021784 70 C s 746 1.021784 71 C s + 72 0.992073 9 C py 86 0.992073 10 C py + + Vector 517 Occ=0.000000D+00 E= 1.331244D+00 Symmetry=b1u + MO Center= -3.4D-10, 2.1D-13, 3.1D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.145127 14 C d 1 137 0.145127 15 C d 1 + 739 -0.145127 70 C d 1 753 -0.145127 71 C d 1 + 47 0.136891 7 C d -1 61 -0.136891 8 C d -1 + 811 0.136891 77 C d -1 825 -0.136891 78 C d -1 + 343 -0.123612 35 C d -1 357 0.123612 36 C d -1 + + Vector 518 Occ=0.000000D+00 E= 1.331340D+00 Symmetry=ag + MO Center= -4.9D-09, -7.5D-10, 3.2D-12, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.497355 31 C px 321 1.497355 32 C px + 543 -1.497355 53 C px 557 -1.497355 54 C px + 339 1.427900 35 C px 353 1.427900 36 C px + 511 -1.427900 49 C px 525 -1.427900 50 C px + 232 -1.111611 24 C s 246 -1.111611 25 C s + + Vector 519 Occ=0.000000D+00 E= 1.332033D+00 Symmetry=b2g + MO Center= -2.6D-09, -4.0D-09, -6.7D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.159707 14 C d 1 137 0.159707 15 C d 1 + 739 0.159707 70 C d 1 753 0.159707 71 C d 1 + 47 0.151512 7 C d -1 61 -0.151512 8 C d -1 + 811 -0.151512 77 C d -1 825 0.151512 78 C d -1 + 75 -0.122411 9 C d -1 89 0.122411 10 C d -1 + + Vector 520 Occ=0.000000D+00 E= 1.342266D+00 Symmetry=b1g + MO Center= 2.0D-09, -9.5D-11, 4.7D-13, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 4.180572 42 C px 439 -4.180572 43 C px + 395 3.760420 39 C px 409 -3.760420 40 C px + 455 3.760420 45 C px 469 -3.760420 46 C px + 396 -3.720378 39 C py 410 -3.720378 40 C py + 456 3.720378 45 C py 470 3.720378 46 C py + + Vector 521 Occ=0.000000D+00 E= 1.344641D+00 Symmetry=b3g + MO Center= -1.4D-13, 4.0D-10, -4.9D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.166549 24 C d 1 253 -0.166549 25 C d 1 + 623 -0.166549 60 C d 1 637 0.166549 61 C d 1 + 123 -0.143330 14 C d 1 137 0.143330 15 C d 1 + 739 0.143330 70 C d 1 753 -0.143330 71 C d 1 + 285 -0.140757 29 C d 1 299 0.140757 30 C d 1 + + Vector 522 Occ=0.000000D+00 E= 1.344643D+00 Symmetry=au + MO Center= 1.7D-12, 4.0D-09, 2.2D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.166654 24 C d 1 253 -0.166654 25 C d 1 + 623 0.166654 60 C d 1 637 -0.166654 61 C d 1 + 123 -0.143343 14 C d 1 137 0.143343 15 C d 1 + 739 -0.143343 70 C d 1 753 0.143343 71 C d 1 + 285 -0.140567 29 C d 1 299 0.140567 30 C d 1 + + Vector 523 Occ=0.000000D+00 E= 1.351694D+00 Symmetry=b1u + MO Center= 1.1D-07, -1.0D-09, -1.2D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.136777 29 C d -1 297 -0.136777 30 C d -1 + 575 0.136777 55 C d -1 589 -0.136777 56 C d -1 + 311 -0.123986 31 C d -1 325 0.123986 32 C d -1 + 547 -0.123986 53 C d -1 561 0.123986 54 C d -1 + 47 0.122343 7 C d -1 61 -0.122343 8 C d -1 + + Vector 524 Occ=0.000000D+00 E= 1.352102D+00 Symmetry=b2u + MO Center= -4.3D-09, 5.4D-11, 3.3D-14, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 3.269177 39 C px 409 -3.269177 40 C px + 455 -3.269177 45 C px 469 3.269177 46 C px + 424 -3.101839 42 C s 438 3.101839 43 C s + 340 -2.444992 35 C py 354 -2.444992 36 C py + 512 -2.444992 49 C py 526 -2.444992 50 C py + + Vector 525 Occ=0.000000D+00 E= 1.355373D+00 Symmetry=b2g + MO Center= -1.1D-07, -9.8D-10, -6.3D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.135616 29 C d -1 297 -0.135616 30 C d -1 + 575 -0.135616 55 C d -1 589 0.135616 56 C d -1 + 343 0.126222 35 C d -1 357 -0.126222 36 C d -1 + 515 -0.126222 49 C d -1 529 0.126222 50 C d -1 + 239 0.124510 24 C d 1 253 0.124510 25 C d 1 + + Vector 526 Occ=0.000000D+00 E= 1.359132D+00 Symmetry=b2u + MO Center= 3.6D-09, -2.6D-10, -6.0D-13, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.309762 39 C py 410 3.309762 40 C py + 456 3.309762 45 C py 470 3.309762 46 C py + 424 2.671809 42 C s 438 -2.671809 43 C s + 338 2.097906 35 C s 352 -2.097906 36 C s + 510 2.097906 49 C s 524 -2.097906 50 C s + + Vector 527 Occ=0.000000D+00 E= 1.361821D+00 Symmetry=b2g + MO Center= -9.7D-10, -2.2D-10, -1.8D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 401 0.259843 39 C d 1 415 0.259843 40 C d 1 + 461 0.259843 45 C d 1 475 0.259843 46 C d 1 + 431 -0.255197 42 C d 1 445 -0.255197 43 C d 1 + 343 0.171842 35 C d -1 357 -0.171842 36 C d -1 + 515 -0.171842 49 C d -1 529 0.171842 50 C d -1 + + Vector 528 Occ=0.000000D+00 E= 1.385166D+00 Symmetry=b3u + MO Center= 7.5D-08, 2.5D-10, 3.2D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.251818 11 N px 765 1.251818 74 N px + 178 1.120804 20 N py 192 -1.120804 21 N py + 674 -1.120804 64 N py 688 1.120804 65 N py + 168 -1.039268 18 H s 170 -1.039268 19 H s + 696 1.039268 66 H s 698 1.039268 67 H s + + Vector 529 Occ=0.000000D+00 E= 1.387587D+00 Symmetry=au + MO Center= 1.7D-12, 1.2D-09, 1.8D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.170114 20 N d 1 197 0.170114 21 N d 1 + 679 -0.170114 64 N d 1 693 0.170114 65 N d 1 + 123 0.161301 14 C d 1 137 -0.161301 15 C d 1 + 739 0.161301 70 C d 1 753 -0.161301 71 C d 1 + 239 0.132342 24 C d 1 253 -0.132342 25 C d 1 + + Vector 530 Occ=0.000000D+00 E= 1.387594D+00 Symmetry=b3g + MO Center= -1.8D-13, 1.0D-09, 2.5D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.170101 20 N d 1 197 0.170101 21 N d 1 + 679 0.170101 64 N d 1 693 -0.170101 65 N d 1 + 123 0.161294 14 C d 1 137 -0.161294 15 C d 1 + 739 -0.161294 70 C d 1 753 0.161294 71 C d 1 + 239 0.132365 24 C d 1 253 -0.132365 25 C d 1 + + Vector 531 Occ=0.000000D+00 E= 1.390379D+00 Symmetry=ag + MO Center= -8.0D-08, 7.2D-10, -7.0D-12, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.268398 11 N px 765 -1.268398 74 N px + 178 1.146041 20 N py 192 -1.146041 21 N py + 674 1.146041 64 N py 688 -1.146041 65 N py + 265 -1.090721 28 N px 599 1.090721 57 N px + 168 -1.054845 18 H s 170 -1.054845 19 H s + + Vector 532 Occ=0.000000D+00 E= 1.404723D+00 Symmetry=b1g + MO Center= -7.0D-09, -5.2D-10, 1.8D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.246764 7 C py 58 3.246764 8 C py + 808 -3.246764 77 C py 822 -3.246764 78 C py + 117 -2.803006 14 C px 131 2.803006 15 C px + 733 -2.803006 70 C px 747 2.803006 71 C px + 233 -2.302728 24 C px 247 2.302728 25 C px + + Vector 533 Occ=0.000000D+00 E= 1.407325D+00 Symmetry=b2u + MO Center= -3.7D-09, -9.2D-10, 6.5D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.493386 7 C py 58 3.493386 8 C py + 808 3.493386 77 C py 822 3.493386 78 C py + 117 -3.068757 14 C px 131 3.068757 15 C px + 733 3.068757 70 C px 747 -3.068757 71 C px + 233 -2.745617 24 C px 247 2.745617 25 C px + + Vector 534 Occ=0.000000D+00 E= 1.407437D+00 Symmetry=b3u + MO Center= 1.2D-09, 6.2D-10, 9.2D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 2.003762 35 C s 352 2.003762 36 C s + 510 -2.003762 49 C s 524 -2.003762 50 C s + 367 1.817371 37 N px 381 1.817371 38 N px + 483 1.817371 47 N px 497 1.817371 48 N px + 340 -1.418591 35 C py 354 1.418591 36 C py + + Vector 535 Occ=0.000000D+00 E= 1.413557D+00 Symmetry=b1g + MO Center= 1.6D-10, 8.0D-10, 2.2D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 3.448683 31 C py 322 3.448683 32 C py + 544 -3.448683 53 C py 558 -3.448683 54 C py + 340 -2.647550 35 C py 354 -2.647550 36 C py + 512 2.647550 49 C py 526 2.647550 50 C py + 266 2.389620 28 N py 600 -2.389620 57 N py + + Vector 536 Occ=0.000000D+00 E= 1.419644D+00 Symmetry=b1u + MO Center= 2.9D-07, -9.1D-10, -2.7D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.167375 28 N pz 601 0.167375 57 N pz + 309 -0.152298 31 C pz 323 -0.152298 32 C pz + 545 -0.152298 53 C pz 559 -0.152298 54 C pz + 345 0.148418 35 C d 1 359 0.148418 36 C d 1 + 517 -0.148418 49 C d 1 531 -0.148418 50 C d 1 + + Vector 537 Occ=0.000000D+00 E= 1.419675D+00 Symmetry=b2u + MO Center= -1.4D-09, 2.2D-10, -3.1D-11, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 -3.187894 35 C py 354 -3.187894 36 C py + 512 -3.187894 49 C py 526 -3.187894 50 C py + 308 3.093810 31 C py 322 3.093810 32 C py + 544 3.093810 53 C py 558 3.093810 54 C py + 266 2.174323 28 N py 600 2.174323 57 N py + + Vector 538 Occ=0.000000D+00 E= 1.421020D+00 Symmetry=b2g + MO Center= -2.9D-07, -8.1D-10, -1.3D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.154095 28 N pz 601 -0.154095 57 N pz + 345 0.149300 35 C d 1 359 0.149300 36 C d 1 + 517 0.149300 49 C d 1 531 0.149300 50 C d 1 + 313 -0.143426 31 C d 1 327 -0.143426 32 C d 1 + 549 -0.143426 53 C d 1 563 -0.143426 54 C d 1 + + Vector 539 Occ=0.000000D+00 E= 1.429335D+00 Symmetry=b3g + MO Center= 5.6D-08, 5.9D-10, 1.8D-11, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.245627 35 C pz 355 -0.245627 36 C pz + 513 0.245627 49 C pz 527 -0.245627 50 C pz + 313 0.244400 31 C d 1 327 -0.244400 32 C d 1 + 549 -0.244400 53 C d 1 563 0.244400 54 C d 1 + 345 -0.228960 35 C d 1 359 0.228960 36 C d 1 + + Vector 540 Occ=0.000000D+00 E= 1.433340D+00 Symmetry=ag + MO Center= 1.1D-10, -2.7D-10, 2.0D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -2.146564 14 C px 131 -2.146564 15 C px + 733 2.146564 70 C px 747 2.146564 71 C px + 233 -2.123934 24 C px 247 -2.123934 25 C px + 617 2.123934 60 C px 631 2.123934 61 C px + 280 -2.027204 29 C py 294 2.027204 30 C py + + Vector 541 Occ=0.000000D+00 E= 1.434571D+00 Symmetry=au + MO Center= -5.6D-08, 5.1D-10, -2.9D-13, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.300474 35 C pz 355 -0.300474 36 C pz + 513 -0.300474 49 C pz 527 0.300474 50 C pz + 313 0.246293 31 C d 1 327 -0.246293 32 C d 1 + 549 0.246293 53 C d 1 563 -0.246293 54 C d 1 + 345 -0.235638 35 C d 1 359 0.235638 36 C d 1 + + Vector 542 Occ=0.000000D+00 E= 1.434694D+00 Symmetry=b3u + MO Center= 9.4D-10, -1.1D-10, 1.5D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.357634 24 C px 247 2.357634 25 C px + 617 2.357634 60 C px 631 2.357634 61 C px + 306 -2.022600 31 C s 320 -2.022600 32 C s + 542 2.022600 53 C s 556 2.022600 54 C s + 280 1.711984 29 C py 294 -1.711984 30 C py + + Vector 543 Occ=0.000000D+00 E= 1.442309D+00 Symmetry=ag + MO Center= -1.3D-08, -6.7D-10, 1.3D-12, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -2.205704 35 C s 352 -2.205704 36 C s + 510 -2.205704 49 C s 524 -2.205704 50 C s + 278 2.078702 29 C s 292 2.078702 30 C s + 570 2.078702 55 C s 584 2.078702 56 C s + 307 1.785767 31 C px 321 1.785767 32 C px + + Vector 544 Occ=0.000000D+00 E= 1.460631D+00 Symmetry=b3g + MO Center= 6.2D-13, 4.0D-10, 8.0D-12, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.219651 14 C d -1 135 0.219651 15 C d -1 + 737 0.219651 70 C d -1 751 0.219651 71 C d -1 + 151 -0.176637 16 C d 1 165 0.176637 17 C d 1 + 711 0.176637 68 C d 1 725 -0.176637 69 C d 1 + 211 0.163329 22 C d 1 225 -0.163329 23 C d 1 + + Vector 545 Occ=0.000000D+00 E= 1.460649D+00 Symmetry=au + MO Center= 1.4D-11, 4.2D-10, 2.5D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.219525 14 C d -1 135 0.219525 15 C d -1 + 737 -0.219525 70 C d -1 751 -0.219525 71 C d -1 + 151 -0.176352 16 C d 1 165 0.176352 17 C d 1 + 711 -0.176352 68 C d 1 725 0.176352 69 C d 1 + 211 0.163011 22 C d 1 225 -0.163011 23 C d 1 + + Vector 546 Occ=0.000000D+00 E= 1.462793D+00 Symmetry=au + MO Center= 2.9D-09, -8.9D-10, -9.6D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.306042 42 C d 1 445 -0.306042 43 C d 1 + 401 -0.272438 39 C d 1 415 0.272438 40 C d 1 + 461 -0.272438 45 C d 1 475 0.272438 46 C d 1 + 371 -0.185045 37 N d -1 385 -0.185045 38 N d -1 + 487 0.185045 47 N d -1 501 0.185045 48 N d -1 + + Vector 547 Occ=0.000000D+00 E= 1.463917D+00 Symmetry=b1u + MO Center= -1.9D-10, 2.1D-11, -1.0D-11, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.230161 24 C d -1 251 -0.230161 25 C d -1 + 621 0.230161 60 C d -1 635 -0.230161 61 C d -1 + 183 -0.204584 20 N d 1 197 -0.204584 21 N d 1 + 679 0.204584 64 N d 1 693 0.204584 65 N d 1 + 121 -0.160630 14 C d -1 135 0.160630 15 C d -1 + + Vector 548 Occ=0.000000D+00 E= 1.464301D+00 Symmetry=b1g + MO Center= 1.7D-09, -1.2D-10, 3.0D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.770354 7 C px 57 -1.770354 8 C px + 807 1.770354 77 C px 821 -1.770354 78 C px + 71 -1.503461 9 C px 85 1.503461 10 C px + 779 -1.503461 75 C px 793 1.503461 76 C px + 234 -1.492915 24 C py 248 -1.492915 25 C py + + Vector 549 Occ=0.000000D+00 E= 1.464493D+00 Symmetry=b2g + MO Center= -2.7D-11, 9.7D-10, -6.9D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.229124 24 C d -1 251 -0.229124 25 C d -1 + 621 -0.229124 60 C d -1 635 0.229124 61 C d -1 + 183 -0.203545 20 N d 1 197 -0.203545 21 N d 1 + 679 -0.203545 64 N d 1 693 -0.203545 65 N d 1 + 121 -0.177074 14 C d -1 135 0.177074 15 C d -1 + + Vector 550 Occ=0.000000D+00 E= 1.464928D+00 Symmetry=b2u + MO Center= 8.7D-10, -5.3D-10, -1.3D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.708665 7 C px 57 -1.708665 8 C px + 807 -1.708665 77 C px 821 1.708665 78 C px + 234 -1.514222 24 C py 248 -1.514222 25 C py + 618 -1.514222 60 C py 632 -1.514222 61 C py + 71 -1.473537 9 C px 85 1.473537 10 C px + + Vector 551 Occ=0.000000D+00 E= 1.467594D+00 Symmetry=b3g + MO Center= -2.1D-09, -3.2D-11, -2.9D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.249138 24 C d -1 251 0.249138 25 C d -1 + 621 0.249138 60 C d -1 635 0.249138 61 C d -1 + 209 -0.167009 22 C d -1 223 -0.167009 23 C d -1 + 649 -0.167009 62 C d -1 663 -0.167009 63 C d -1 + 119 0.165618 14 C pz 133 -0.165618 15 C pz + + Vector 552 Occ=0.000000D+00 E= 1.467695D+00 Symmetry=b3u + MO Center= 6.5D-11, 6.5D-11, 9.5D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.738611 35 C px 353 2.738611 36 C px + 511 2.738611 49 C px 525 2.738611 50 C px + 308 2.441415 31 C py 322 -2.441415 32 C py + 544 -2.441415 53 C py 558 2.441415 54 C py + 278 2.373226 29 C s 292 2.373226 30 C s + + Vector 553 Occ=0.000000D+00 E= 1.467721D+00 Symmetry=au + MO Center= 2.5D-11, -3.2D-11, -1.3D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.246080 24 C d -1 251 0.246080 25 C d -1 + 621 -0.246080 60 C d -1 635 -0.246080 61 C d -1 + 209 -0.164767 22 C d -1 223 -0.164767 23 C d -1 + 649 0.164767 62 C d -1 663 0.164767 63 C d -1 + 119 0.163279 14 C pz 133 -0.163279 15 C pz + + Vector 554 Occ=0.000000D+00 E= 1.469763D+00 Symmetry=b1u + MO Center= 1.8D-10, 2.1D-11, 1.4D-11, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.173181 28 N pz 601 0.173181 57 N pz + 309 -0.149464 31 C pz 323 -0.149464 32 C pz + 545 -0.149464 53 C pz 559 -0.149464 54 C pz + 211 0.138349 22 C d 1 225 0.138349 23 C d 1 + 651 -0.138349 62 C d 1 665 -0.138349 63 C d 1 + + Vector 555 Occ=0.000000D+00 E= 1.470600D+00 Symmetry=b2g + MO Center= 2.2D-10, 1.0D-11, -1.2D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.186271 28 N pz 601 -0.186271 57 N pz + 309 -0.159390 31 C pz 323 -0.159390 32 C pz + 545 0.159390 53 C pz 559 0.159390 54 C pz + 211 0.144977 22 C d 1 225 0.144977 23 C d 1 + 651 0.144977 62 C d 1 665 0.144977 63 C d 1 + + Vector 556 Occ=0.000000D+00 E= 1.477265D+00 Symmetry=b3u + MO Center= -8.1D-08, -2.5D-09, -5.7D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.513419 31 C s 320 2.513419 32 C s + 542 -2.513419 53 C s 556 -2.513419 54 C s + 338 -1.855632 35 C s 352 -1.855632 36 C s + 510 1.855632 49 C s 524 1.855632 50 C s + 394 1.561111 39 C s 408 1.561111 40 C s + + Vector 557 Occ=0.000000D+00 E= 1.479285D+00 Symmetry=ag + MO Center= 9.6D-08, 3.1D-10, 3.8D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.700702 31 C s 320 1.700702 32 C s + 542 1.700702 53 C s 556 1.700702 54 C s + 338 -1.669490 35 C s 352 -1.669490 36 C s + 510 -1.669490 49 C s 524 -1.669490 50 C s + 426 1.642030 42 C py 440 -1.642030 43 C py + + Vector 558 Occ=0.000000D+00 E= 1.483477D+00 Symmetry=b1u + MO Center= -3.5D-11, 1.9D-11, 2.0D-12, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.211194 11 N pz 767 0.211194 74 N pz + 151 -0.184024 16 C d 1 165 -0.184024 17 C d 1 + 711 0.184024 68 C d 1 725 0.184024 69 C d 1 + 45 -0.178400 7 C pz 59 -0.178400 8 C pz + 809 -0.178400 77 C pz 823 -0.178400 78 C pz + + Vector 559 Occ=0.000000D+00 E= 1.483617D+00 Symmetry=b2g + MO Center= -2.8D-11, 3.0D-11, 8.8D-12, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.210013 11 N pz 767 -0.210013 74 N pz + 151 -0.187994 16 C d 1 165 -0.187994 17 C d 1 + 711 -0.187994 68 C d 1 725 -0.187994 69 C d 1 + 45 -0.177316 7 C pz 59 -0.177316 8 C pz + 809 0.177316 77 C pz 823 0.177316 78 C pz + + Vector 560 Occ=0.000000D+00 E= 1.489572D+00 Symmetry=b3g + MO Center= -1.7D-11, -3.9D-11, 2.1D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.271332 7 C d 1 63 -0.271332 8 C d 1 + 813 -0.271332 77 C d 1 827 0.271332 78 C d 1 + 103 0.236310 11 N d -1 769 0.236310 74 N d -1 + 17 -0.190206 3 C d 1 31 0.190206 4 C d 1 + 845 0.190206 81 C d 1 859 -0.190206 82 C d 1 + + Vector 561 Occ=0.000000D+00 E= 1.489575D+00 Symmetry=au + MO Center= -5.3D-13, -5.0D-11, 1.8D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.271477 7 C d 1 63 -0.271477 8 C d 1 + 813 0.271477 77 C d 1 827 -0.271477 78 C d 1 + 103 0.236353 11 N d -1 769 -0.236353 74 N d -1 + 17 -0.190330 3 C d 1 31 0.190330 4 C d 1 + 845 -0.190330 81 C d 1 859 0.190330 82 C d 1 + + Vector 562 Occ=0.000000D+00 E= 1.498678D+00 Symmetry=b3g + MO Center= -5.2D-10, -2.9D-08, -9.7D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.356844 42 C d -1 443 0.356844 43 C d -1 + 401 -0.256686 39 C d 1 415 0.256686 40 C d 1 + 461 0.256686 45 C d 1 475 -0.256686 46 C d 1 + 371 -0.197795 37 N d -1 385 -0.197795 38 N d -1 + 487 -0.197795 47 N d -1 501 -0.197795 48 N d -1 + + Vector 563 Occ=0.000000D+00 E= 1.499120D+00 Symmetry=b1u + MO Center= 1.0D-09, 2.9D-08, -7.4D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.319552 42 C d -1 443 -0.319552 43 C d -1 + 401 -0.252553 39 C d 1 415 -0.252553 40 C d 1 + 461 0.252553 45 C d 1 475 0.252553 46 C d 1 + 343 0.196162 35 C d -1 357 -0.196162 36 C d -1 + 515 0.196162 49 C d -1 529 -0.196162 50 C d -1 + + Vector 564 Occ=0.000000D+00 E= 1.510555D+00 Symmetry=b1u + MO Center= 7.4D-12, 2.6D-12, 6.2D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.311305 3 C d -1 29 -0.311305 4 C d -1 + 843 0.311305 81 C d -1 857 -0.311305 82 C d -1 + 105 0.163813 11 N d 1 771 -0.163813 74 N d 1 + 47 0.120549 7 C d -1 61 -0.120549 8 C d -1 + 811 0.120549 77 C d -1 825 -0.120549 78 C d -1 + + Vector 565 Occ=0.000000D+00 E= 1.510602D+00 Symmetry=b2g + MO Center= 1.3D-10, 3.7D-12, 1.8D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.310813 3 C d -1 29 -0.310813 4 C d -1 + 843 -0.310813 81 C d -1 857 0.310813 82 C d -1 + 105 0.163491 11 N d 1 771 0.163491 74 N d 1 + 47 0.120406 7 C d -1 61 -0.120406 8 C d -1 + 811 -0.120406 77 C d -1 825 0.120406 78 C d -1 + + Vector 566 Occ=0.000000D+00 E= 1.520433D+00 Symmetry=au + MO Center= -1.9D-10, -5.7D-11, -1.1D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.180535 28 N d -1 603 -0.180535 57 N d -1 + 311 -0.169776 31 C d -1 325 -0.169776 32 C d -1 + 547 0.169776 53 C d -1 561 0.169776 54 C d -1 + 75 0.158370 9 C d -1 89 0.158370 10 C d -1 + 783 -0.158370 75 C d -1 797 -0.158370 76 C d -1 + + Vector 567 Occ=0.000000D+00 E= 1.520528D+00 Symmetry=b3g + MO Center= -1.2D-11, -5.5D-11, -5.9D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.178353 28 N d -1 603 0.178353 57 N d -1 + 311 -0.169128 31 C d -1 325 -0.169128 32 C d -1 + 547 -0.169128 53 C d -1 561 -0.169128 54 C d -1 + 75 0.158155 9 C d -1 89 0.158155 10 C d -1 + 783 0.158155 75 C d -1 797 0.158155 76 C d -1 + + Vector 568 Occ=0.000000D+00 E= 1.539280D+00 Symmetry=b1g + MO Center= 3.2D-07, 1.1D-08, -4.0D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 1.861314 18 H s 170 -1.861314 19 H s + 696 -1.861314 66 H s 698 1.861314 67 H s + 178 -1.644255 20 N py 192 -1.644255 21 N py + 674 1.644255 64 N py 688 1.644255 65 N py + 176 1.325991 20 N s 190 -1.325991 21 N s + + Vector 569 Occ=0.000000D+00 E= 1.539822D+00 Symmetry=b2u + MO Center= -3.2D-07, 2.4D-10, -3.5D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 1.961112 18 H s 170 -1.961112 19 H s + 696 1.961112 66 H s 698 -1.961112 67 H s + 178 -1.783095 20 N py 192 -1.783095 21 N py + 674 -1.783095 64 N py 688 -1.783095 65 N py + 176 1.377681 20 N s 190 -1.377681 21 N s + + Vector 570 Occ=0.000000D+00 E= 1.541741D+00 Symmetry=b3u + MO Center= 1.5D-10, -1.1D-08, 6.4D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.797590 29 C s 292 2.797590 30 C s + 570 -2.797590 55 C s 584 -2.797590 56 C s + 232 -1.896125 24 C s 246 -1.896126 25 C s + 616 1.896125 60 C s 630 1.896126 61 C s + 70 1.667127 9 C s 84 1.667127 10 C s + + Vector 571 Occ=0.000000D+00 E= 1.543110D+00 Symmetry=ag + MO Center= -3.9D-10, -1.0D-11, -1.6D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.203714 29 C s 292 2.203714 30 C s + 570 2.203714 55 C s 584 2.203714 56 C s + 70 1.879777 9 C s 84 1.879777 10 C s + 778 1.879777 75 C s 792 1.879777 76 C s + 232 -1.659023 24 C s 246 -1.659023 25 C s + + Vector 572 Occ=0.000000D+00 E= 1.543136D+00 Symmetry=b2g + MO Center= 1.3D-08, -1.4D-10, -3.8D-12, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 343 0.240326 35 C d -1 357 -0.240326 36 C d -1 + 515 -0.240326 49 C d -1 529 0.240326 50 C d -1 + 271 -0.170101 28 N d 1 605 -0.170101 57 N d 1 + 399 0.166492 39 C d -1 413 -0.166492 40 C d -1 + 459 -0.166492 45 C d -1 473 0.166492 46 C d -1 + + Vector 573 Occ=0.000000D+00 E= 1.553531D+00 Symmetry=b1g + MO Center= 1.4D-09, 4.9D-10, 4.8D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 2.920157 39 C px 409 -2.920157 40 C px + 455 2.920157 45 C px 469 -2.920157 46 C px + 278 2.675757 29 C s 292 -2.675757 30 C s + 570 -2.675757 55 C s 584 2.675757 56 C s + 394 1.866503 39 C s 408 -1.866503 40 C s + + Vector 574 Occ=0.000000D+00 E= 1.554387D+00 Symmetry=b1u + MO Center= -4.4D-09, -4.7D-10, -2.6D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.277343 28 N d 1 605 -0.277343 57 N d 1 + 311 -0.180811 31 C d -1 325 0.180811 32 C d -1 + 547 -0.180811 53 C d -1 561 0.180811 54 C d -1 + 399 -0.176848 39 C d -1 413 0.176848 40 C d -1 + 459 -0.176848 45 C d -1 473 0.176848 46 C d -1 + + Vector 575 Occ=0.000000D+00 E= 1.570474D+00 Symmetry=b2g + MO Center= -3.7D-09, -4.2D-09, 4.4D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.262408 28 N d 1 605 0.262408 57 N d 1 + 371 -0.168368 37 N d -1 385 0.168368 38 N d -1 + 487 0.168368 47 N d -1 501 -0.168368 48 N d -1 + 311 -0.163357 31 C d -1 325 0.163357 32 C d -1 + 547 0.163357 53 C d -1 561 -0.163357 54 C d -1 + + Vector 576 Occ=0.000000D+00 E= 1.571415D+00 Symmetry=au + MO Center= -8.9D-12, 4.2D-09, -2.5D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.169963 7 C d -1 61 0.169963 8 C d -1 + 811 -0.169963 77 C d -1 825 -0.169963 78 C d -1 + 75 -0.167360 9 C d -1 89 -0.167360 10 C d -1 + 783 0.167360 75 C d -1 797 0.167360 76 C d -1 + 103 -0.159599 11 N d -1 769 0.159599 74 N d -1 + + Vector 577 Occ=0.000000D+00 E= 1.571430D+00 Symmetry=b3g + MO Center= -1.9D-13, 4.2D-10, 1.9D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.169900 7 C d -1 61 0.169900 8 C d -1 + 811 0.169900 77 C d -1 825 0.169900 78 C d -1 + 75 -0.167296 9 C d -1 89 -0.167296 10 C d -1 + 783 -0.167296 75 C d -1 797 -0.167296 76 C d -1 + 103 -0.159550 11 N d -1 769 -0.159550 74 N d -1 + + Vector 578 Occ=0.000000D+00 E= 1.584023D+00 Symmetry=b1g + MO Center= -1.6D-09, 2.6D-10, -1.9D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -4.659021 29 C s 292 4.659021 30 C s + 570 4.659021 55 C s 584 -4.659021 56 C s + 70 4.330053 9 C s 84 -4.330053 10 C s + 778 -4.330053 75 C s 792 4.330053 76 C s + 232 3.350738 24 C s 246 -3.350738 25 C s + + Vector 579 Occ=0.000000D+00 E= 1.585234D+00 Symmetry=b2u + MO Center= -7.2D-09, -2.8D-08, 1.6D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 3.303346 14 C s 130 -3.303346 15 C s + 732 3.303346 70 C s 746 -3.303346 71 C s + 70 -2.794926 9 C s 84 2.794926 10 C s + 778 -2.794926 75 C s 792 2.794926 76 C s + 232 -2.625976 24 C s 246 2.625976 25 C s + + Vector 580 Occ=0.000000D+00 E= 1.591308D+00 Symmetry=b1u + MO Center= -6.0D-09, -1.4D-10, -5.5D-12, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.286545 39 C d -1 413 -0.286545 40 C d -1 + 459 0.286545 45 C d -1 473 -0.286545 46 C d -1 + 343 0.160802 35 C d -1 357 -0.160802 36 C d -1 + 429 -0.161513 42 C d -1 443 0.161513 43 C d -1 + 515 0.160802 49 C d -1 529 -0.160802 50 C d -1 + + Vector 581 Occ=0.000000D+00 E= 1.594398D+00 Symmetry=b2u + MO Center= -5.1D-11, 8.0D-10, -1.9D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.621970 9 C s 84 -5.621970 10 C s + 778 5.621970 75 C s 792 -5.621970 76 C s + 42 -3.768655 7 C s 56 3.768655 8 C s + 806 -3.768655 77 C s 820 3.768655 78 C s + 278 -3.561054 29 C s 292 3.561054 30 C s + + Vector 582 Occ=0.000000D+00 E= 1.596567D+00 Symmetry=ag + MO Center= 6.3D-08, 2.5D-08, 1.1D-11, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -3.487207 29 C s 292 -3.487207 30 C s + 570 -3.487207 55 C s 584 -3.487207 56 C s + 70 3.341487 9 C s 84 3.341487 10 C s + 778 3.341487 75 C s 792 3.341487 76 C s + 116 -2.760517 14 C s 130 -2.760517 15 C s + + Vector 583 Occ=0.000000D+00 E= 1.597330D+00 Symmetry=b1g + MO Center= 8.6D-08, -1.2D-09, 2.8D-11, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.419048 9 C s 84 -4.419047 10 C s + 778 -4.419047 75 C s 792 4.419048 76 C s + 42 -3.953729 7 C s 56 3.953729 8 C s + 806 3.953729 77 C s 820 -3.953729 78 C s + 44 2.477468 7 C py 58 2.477468 8 C py + + Vector 584 Occ=0.000000D+00 E= 1.600026D+00 Symmetry=b3u + MO Center= -5.0D-08, -8.2D-10, 3.5D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.762256 9 C s 84 3.762256 10 C s + 778 -3.762256 75 C s 792 -3.762256 76 C s + 278 -3.277278 29 C s 292 -3.277278 30 C s + 570 3.277278 55 C s 584 3.277278 56 C s + 116 -3.170011 14 C s 130 -3.170011 15 C s + + Vector 585 Occ=0.000000D+00 E= 1.604727D+00 Symmetry=b2u + MO Center= -1.0D-07, 1.2D-09, 7.8D-11, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 4.161384 29 C s 292 -4.161384 30 C s + 570 4.161384 55 C s 584 -4.161384 56 C s + 232 -2.472188 24 C s 246 2.472188 25 C s + 616 -2.472188 60 C s 630 2.472188 61 C s + 307 2.288458 31 C px 321 -2.288458 32 C px + + Vector 586 Occ=0.000000D+00 E= 1.616762D+00 Symmetry=b2g + MO Center= -1.2D-11, 2.9D-13, 3.2D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.204291 20 N d -1 195 -0.204291 21 N d -1 + 677 -0.204291 64 N d -1 691 0.204291 65 N d -1 + 149 0.162924 16 C d -1 163 -0.162924 17 C d -1 + 709 -0.162924 68 C d -1 723 0.162924 69 C d -1 + 151 -0.159634 16 C d 1 165 -0.159634 17 C d 1 + + Vector 587 Occ=0.000000D+00 E= 1.617326D+00 Symmetry=b1u + MO Center= 2.5D-10, -1.4D-12, -1.2D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.200650 20 N d -1 195 -0.200650 21 N d -1 + 677 0.200650 64 N d -1 691 -0.200650 65 N d -1 + 149 0.159356 16 C d -1 163 -0.159356 17 C d -1 + 709 0.159356 68 C d -1 723 -0.159356 69 C d -1 + 151 -0.155649 16 C d 1 165 -0.155649 17 C d 1 + + Vector 588 Occ=0.000000D+00 E= 1.623578D+00 Symmetry=au + MO Center= 1.9D-12, 3.5D-11, -2.0D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.238560 20 N d -1 195 0.238560 21 N d -1 + 677 -0.238560 64 N d -1 691 -0.238560 65 N d -1 + 211 0.168687 22 C d 1 225 -0.168687 23 C d 1 + 651 0.168687 62 C d 1 665 -0.168687 63 C d 1 + 151 -0.167522 16 C d 1 165 0.167522 17 C d 1 + + Vector 589 Occ=0.000000D+00 E= 1.623580D+00 Symmetry=b3g + MO Center= -1.1D-12, 9.8D-11, -7.2D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.238568 20 N d -1 195 0.238568 21 N d -1 + 677 0.238568 64 N d -1 691 0.238568 65 N d -1 + 211 0.168685 22 C d 1 225 -0.168685 23 C d 1 + 651 -0.168685 62 C d 1 665 0.168685 63 C d 1 + 151 -0.167523 16 C d 1 165 0.167523 17 C d 1 + + Vector 590 Occ=0.000000D+00 E= 1.625269D+00 Symmetry=b1g + MO Center= 1.4D-08, -5.0D-10, 1.1D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.933663 39 C py 410 3.933663 40 C py + 456 -3.933663 45 C py 470 -3.933663 46 C py + 395 2.924576 39 C px 409 -2.924576 40 C px + 455 2.924576 45 C px 469 -2.924576 46 C px + 307 -2.441547 31 C px 321 2.441547 32 C px + + Vector 591 Occ=0.000000D+00 E= 1.636934D+00 Symmetry=ag + MO Center= -3.1D-08, -1.6D-10, -7.9D-11, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.867320 42 C s 438 5.867320 43 C s + 394 -3.578816 39 C s 408 -3.578816 40 C s + 454 -3.578816 45 C s 468 -3.578816 46 C s + 426 2.392721 42 C py 440 -2.392721 43 C py + 70 -1.913166 9 C s 84 -1.913166 10 C s + + Vector 592 Occ=0.000000D+00 E= 1.637249D+00 Symmetry=b2g + MO Center= -3.9D-11, 7.3D-13, -1.7D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.291858 11 N d 1 771 0.291858 74 N d 1 + 15 -0.210275 3 C d -1 29 0.210275 4 C d -1 + 843 0.210275 81 C d -1 857 -0.210275 82 C d -1 + 17 0.196825 3 C d 1 31 0.196825 4 C d 1 + 845 0.196825 81 C d 1 859 0.196825 82 C d 1 + + Vector 593 Occ=0.000000D+00 E= 1.637256D+00 Symmetry=b1u + MO Center= -3.6D-11, 3.7D-13, 7.8D-11, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.291651 11 N d 1 771 -0.291651 74 N d 1 + 15 -0.210116 3 C d -1 29 0.210116 4 C d -1 + 843 -0.210116 81 C d -1 857 0.210116 82 C d -1 + 17 0.196636 3 C d 1 31 0.196636 4 C d 1 + 845 -0.196636 81 C d 1 859 -0.196636 82 C d 1 + + Vector 594 Occ=0.000000D+00 E= 1.675590D+00 Symmetry=b3u + MO Center= 8.9D-09, 4.7D-11, 8.7D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.567500 9 C s 84 3.567500 10 C s + 778 -3.567500 75 C s 792 -3.567500 76 C s + 117 2.036067 14 C px 131 2.036067 15 C px + 733 2.036067 70 C px 747 2.036067 71 C px + 366 1.944588 37 N s 380 1.944588 38 N s + + Vector 595 Occ=0.000000D+00 E= 1.678218D+00 Symmetry=ag + MO Center= -6.1D-09, 5.4D-09, -1.1D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.588358 9 C s 84 3.588358 10 C s + 778 3.588358 75 C s 792 3.588359 76 C s + 117 2.006211 14 C px 131 2.006211 15 C px + 733 -2.006211 70 C px 747 -2.006211 71 C px + 118 -1.736010 14 C py 132 1.736010 15 C py + + Vector 596 Occ=0.000000D+00 E= 1.687832D+00 Symmetry=b1g + MO Center= 8.1D-09, 4.5D-10, 6.0D-16, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.045070 9 C s 84 -4.045070 10 C s + 778 -4.045070 75 C s 792 4.045070 76 C s + 117 2.916565 14 C px 131 -2.916565 15 C px + 733 2.916565 70 C px 747 -2.916565 71 C px + 233 -2.134869 24 C px 247 2.134869 25 C px + + Vector 597 Occ=0.000000D+00 E= 1.689180D+00 Symmetry=b2u + MO Center= 4.6D-09, -5.9D-09, -2.5D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.575995 9 C s 84 -3.575995 10 C s + 778 3.575995 75 C s 792 -3.575995 76 C s + 117 2.598277 14 C px 131 -2.598277 15 C px + 733 -2.598277 70 C px 747 2.598277 71 C px + 233 -2.493926 24 C px 247 2.493926 25 C px + + Vector 598 Occ=0.000000D+00 E= 1.701174D+00 Symmetry=b3u + MO Center= 2.2D-08, -1.3D-10, 5.2D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.151675 29 C s 292 2.151675 30 C s + 570 -2.151675 55 C s 584 -2.151675 56 C s + 366 -1.751819 37 N s 380 -1.751819 38 N s + 482 1.751819 47 N s 496 1.751819 48 N s + 233 -1.386891 24 C px 234 -1.382184 24 C py + + Vector 599 Occ=0.000000D+00 E= 1.728140D+00 Symmetry=ag + MO Center= -1.2D-09, 2.1D-10, -8.0D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.646216 42 C s 438 1.646216 43 C s + 176 1.526815 20 N s 190 1.526815 21 N s + 672 1.526815 64 N s 686 1.526815 65 N s + 366 -1.352015 37 N s 380 -1.352015 38 N s + 482 -1.352015 47 N s 496 -1.352015 48 N s + + Vector 600 Occ=0.000000D+00 E= 1.732053D+00 Symmetry=b2u + MO Center= -3.0D-09, -2.0D-10, 1.2D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.050655 3 C s 24 -5.050655 4 C s + 838 5.050655 81 C s 852 -5.050655 82 C s + 144 4.875090 16 C s 158 -4.875090 17 C s + 704 4.875090 68 C s 718 -4.875090 69 C s + 204 -4.634687 22 C s 218 4.634687 23 C s + + Vector 601 Occ=0.000000D+00 E= 1.736183D+00 Symmetry=b1g + MO Center= -1.4D-09, 3.3D-10, 1.5D-13, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.615129 3 C s 24 -5.615129 4 C s + 838 -5.615129 81 C s 852 5.615129 82 C s + 204 -4.762044 22 C s 218 4.762044 23 C s + 644 4.762044 62 C s 658 -4.762044 63 C s + 144 4.694279 16 C s 158 -4.694279 17 C s + + Vector 602 Occ=0.000000D+00 E= 1.745780D+00 Symmetry=b3u + MO Center= -1.2D-06, 7.9D-10, -3.4D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -3.600370 22 C s 218 -3.600370 23 C s + 644 3.600369 62 C s 658 3.600369 63 C s + 144 3.536683 16 C s 158 3.536683 17 C s + 704 -3.536682 68 C s 718 -3.536682 69 C s + 117 -2.497189 14 C px 131 -2.497189 15 C px + + Vector 603 Occ=0.000000D+00 E= 1.746003D+00 Symmetry=ag + MO Center= 1.1D-06, 2.0D-10, -5.8D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 3.965083 16 C s 158 3.965083 17 C s + 704 3.965084 68 C s 718 3.965084 69 C s + 204 -3.832675 22 C s 218 -3.832675 23 C s + 644 -3.832675 62 C s 658 -3.832675 63 C s + 117 -2.498401 14 C px 131 -2.498401 15 C px + + Vector 604 Occ=0.000000D+00 E= 1.766393D+00 Symmetry=b3u + MO Center= -4.1D-09, 2.0D-10, 1.5D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 3.686646 16 C s 158 3.686646 17 C s + 704 -3.686646 68 C s 718 -3.686646 69 C s + 204 -3.412264 22 C s 218 -3.412264 23 C s + 644 3.412264 62 C s 658 3.412264 63 C s + 118 2.411648 14 C py 132 -2.411648 15 C py + + Vector 605 Occ=0.000000D+00 E= 1.773110D+00 Symmetry=ag + MO Center= -9.5D-11, 9.8D-11, -2.0D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -3.485341 22 C s 218 -3.485341 23 C s + 644 -3.485341 62 C s 658 -3.485341 63 C s + 144 3.303881 16 C s 158 3.303881 17 C s + 704 3.303881 68 C s 718 3.303881 69 C s + 424 3.118290 42 C s 438 3.118290 43 C s + + Vector 606 Occ=0.000000D+00 E= 1.779101D+00 Symmetry=b2u + MO Center= 1.9D-08, -2.3D-09, -1.8D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.423489 3 C s 24 -5.423489 4 C s + 838 5.423489 81 C s 852 -5.423489 82 C s + 338 3.941367 35 C s 352 -3.941367 36 C s + 510 3.941367 49 C s 524 -3.941367 50 C s + 339 -2.763967 35 C px 353 2.763967 36 C px + + Vector 607 Occ=0.000000D+00 E= 1.788703D+00 Symmetry=b1g + MO Center= -2.8D-08, -3.1D-09, 2.4D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.970006 3 C s 24 -4.970006 4 C s + 838 -4.970006 81 C s 852 4.970006 82 C s + 339 -3.289050 35 C px 353 3.289050 36 C px + 511 -3.289050 49 C px 525 3.289050 50 C px + 338 3.167749 35 C s 352 -3.167749 36 C s + + Vector 608 Occ=0.000000D+00 E= 1.800157D+00 Symmetry=b3u + MO Center= 6.0D-07, 5.8D-10, 1.7D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.423823 28 N s 598 -3.423823 57 N s + 278 -2.421308 29 C s 292 -2.421308 30 C s + 570 2.421308 55 C s 584 2.421308 56 C s + 308 -2.317754 31 C py 322 2.317754 32 C py + 544 2.317755 53 C py 558 -2.317755 54 C py + + Vector 609 Occ=0.000000D+00 E= 1.804073D+00 Symmetry=ag + MO Center= -5.5D-07, 3.3D-09, 2.0D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.958059 28 N s 598 2.958059 57 N s + 278 -2.868861 29 C s 292 -2.868861 30 C s + 570 -2.868860 55 C s 584 -2.868860 56 C s + 308 -2.618955 31 C py 322 2.618955 32 C py + 544 -2.618954 53 C py 558 2.618954 54 C py + + Vector 610 Occ=0.000000D+00 E= 1.808398D+00 Symmetry=b3u + MO Center= 2.5D-10, 3.1D-09, 2.3D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.268239 11 N s 764 -3.268239 74 N s + 44 -2.649379 7 C py 58 2.649379 8 C py + 808 2.649379 77 C py 822 -2.649379 78 C py + 264 2.287305 28 N s 598 -2.287305 57 N s + 176 -2.146798 20 N s 190 -2.146798 21 N s + + Vector 611 Occ=0.000000D+00 E= 1.810399D+00 Symmetry=ag + MO Center= 2.5D-09, 6.3D-10, 6.2D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.735384 11 N s 764 3.735384 74 N s + 264 3.024536 28 N s 598 3.024536 57 N s + 44 -2.606219 7 C py 58 2.606219 8 C py + 808 -2.606219 77 C py 822 2.606219 78 C py + 308 -2.190292 31 C py 322 2.190292 32 C py + + Vector 612 Occ=0.000000D+00 E= 1.816456D+00 Symmetry=ag + MO Center= -1.3D-08, -6.6D-09, 4.2D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.777425 29 C s 292 2.777425 30 C s + 570 2.777425 55 C s 584 2.777425 56 C s + 424 2.386530 42 C s 438 2.386530 43 C s + 306 -2.343756 31 C s 320 -2.343756 32 C s + 542 -2.343756 53 C s 556 -2.343756 54 C s + + Vector 613 Occ=0.000000D+00 E= 1.828527D+00 Symmetry=b1g + MO Center= -2.0D-07, 7.9D-09, -4.2D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 4.076526 35 C py 354 4.076526 36 C py + 512 -4.076526 49 C py 526 -4.076526 50 C py + 338 3.902290 35 C s 352 -3.902290 36 C s + 510 -3.902290 49 C s 524 3.902290 50 C s + 278 -3.501951 29 C s 292 3.501951 30 C s + + Vector 614 Occ=0.000000D+00 E= 1.831558D+00 Symmetry=b2u + MO Center= 2.0D-07, -7.8D-10, -9.9D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 4.056536 20 N s 190 -4.056536 21 N s + 672 4.056536 64 N s 686 -4.056536 65 N s + 338 2.741716 35 C s 352 -2.741716 36 C s + 510 2.741717 49 C s 524 -2.741717 50 C s + 340 2.375941 35 C py 354 2.375941 36 C py + + Vector 615 Occ=0.000000D+00 E= 1.833401D+00 Symmetry=b3u + MO Center= -1.3D-08, -2.0D-09, 4.8D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.299348 11 N s 764 -3.299348 74 N s + 144 2.864232 16 C s 158 2.864232 17 C s + 704 -2.864232 68 C s 718 -2.864232 69 C s + 204 -2.800667 22 C s 218 -2.800667 23 C s + 644 2.800667 62 C s 658 2.800667 63 C s + + Vector 616 Occ=0.000000D+00 E= 1.839912D+00 Symmetry=b1g + MO Center= 5.4D-10, -6.0D-12, 1.7D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.185736 3 C s 24 -3.185736 4 C s + 838 -3.185736 81 C s 852 3.185736 82 C s + 278 3.134875 29 C s 292 -3.134875 30 C s + 570 -3.134875 55 C s 584 3.134875 56 C s + 340 -3.057820 35 C py 354 -3.057820 36 C py + + Vector 617 Occ=0.000000D+00 E= 1.843447D+00 Symmetry=b2u + MO Center= 3.4D-09, 7.2D-09, 1.5D-13, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 -3.929031 35 C py 354 -3.929031 36 C py + 512 -3.929031 49 C py 526 -3.929031 50 C py + 278 3.584096 29 C s 292 -3.584096 30 C s + 570 3.584096 55 C s 584 -3.584096 56 C s + 308 3.194799 31 C py 322 3.194799 32 C py + + Vector 618 Occ=0.000000D+00 E= 1.844628D+00 Symmetry=ag + MO Center= -2.9D-09, 3.8D-10, 4.3D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.732916 28 N s 598 3.732916 57 N s + 98 -3.072429 11 N s 764 -3.072429 74 N s + 204 2.857828 22 C s 218 2.857828 23 C s + 644 2.857828 62 C s 658 2.857828 63 C s + 144 -2.805961 16 C s 158 -2.805961 17 C s + + Vector 619 Occ=0.000000D+00 E= 1.847015D+00 Symmetry=b3u + MO Center= -9.3D-09, 7.5D-10, -1.3D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.539115 28 N s 598 -2.539115 57 N s + 232 -2.150961 24 C s 246 -2.150961 25 C s + 306 -2.161636 31 C s 320 -2.161636 32 C s + 542 2.161636 53 C s 556 2.161636 54 C s + 616 2.150961 60 C s 630 2.150961 61 C s + + Vector 620 Occ=0.000000D+00 E= 1.850831D+00 Symmetry=ag + MO Center= 7.3D-09, 7.6D-10, 1.3D-12, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.953446 42 C s 438 1.953446 43 C s + 264 1.413171 28 N s 598 1.413171 57 N s + 394 -1.361055 39 C s 408 -1.361055 40 C s + 454 -1.361055 45 C s 468 -1.361055 46 C s + 98 -1.301945 11 N s 764 -1.301945 74 N s + + Vector 621 Occ=0.000000D+00 E= 1.858744D+00 Symmetry=b3u + MO Center= -4.1D-09, -2.1D-09, 1.3D-12, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.521309 28 N s 598 -1.521309 57 N s + 308 -0.952117 31 C py 322 0.952117 32 C py + 544 0.952117 53 C py 558 -0.952117 54 C py + 117 -0.742775 14 C px 131 -0.742775 15 C px + 733 -0.742775 70 C px 747 -0.742775 71 C px + + Vector 622 Occ=0.000000D+00 E= 1.861402D+00 Symmetry=au + MO Center= 1.2D-08, 1.0D-11, -2.9D-12, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.494264 35 C pz 355 -0.494264 36 C pz + 513 -0.494264 49 C pz 527 0.494264 50 C pz + 309 -0.337041 31 C pz 323 0.337041 32 C pz + 545 0.337041 53 C pz 559 -0.337041 54 C pz + 373 -0.290692 37 N d 1 387 0.290692 38 N d 1 + + Vector 623 Occ=0.000000D+00 E= 1.867143D+00 Symmetry=b2u + MO Center= 8.6D-10, -9.7D-10, 6.7D-13, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.591766 35 C s 352 -3.591766 36 C s + 510 3.591766 49 C s 524 -3.591766 50 C s + 144 3.375226 16 C s 158 -3.375226 17 C s + 704 3.375226 68 C s 718 -3.375226 69 C s + 204 -3.214494 22 C s 218 3.214494 23 C s + + Vector 624 Occ=0.000000D+00 E= 1.874930D+00 Symmetry=b3g + MO Center= -1.1D-08, -2.8D-11, -2.9D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.586527 35 C pz 355 -0.586527 36 C pz + 513 0.586527 49 C pz 527 -0.586527 50 C pz + 309 -0.414986 31 C pz 323 0.414986 32 C pz + 545 -0.414986 53 C pz 559 0.414986 54 C pz + 373 -0.242766 37 N d 1 387 0.242766 38 N d 1 + + Vector 625 Occ=0.000000D+00 E= 1.880694D+00 Symmetry=b1g + MO Center= 3.8D-09, -2.2D-09, 2.5D-12, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.393969 3 C s 24 -3.393969 4 C s + 838 -3.393969 81 C s 852 3.393969 82 C s + 204 3.371919 22 C s 218 -3.371919 23 C s + 644 -3.371919 62 C s 658 3.371919 63 C s + 395 3.211182 39 C px 409 -3.211182 40 C px + + Vector 626 Occ=0.000000D+00 E= 1.892953D+00 Symmetry=ag + MO Center= -3.9D-09, 3.1D-10, 5.6D-14, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.399378 16 C s 158 1.399378 17 C s + 704 1.399378 68 C s 718 1.399378 69 C s + 204 -1.343125 22 C s 218 -1.343125 23 C s + 644 -1.343125 62 C s 658 -1.343125 63 C s + 264 1.157697 28 N s 424 -1.153136 42 C s + + Vector 627 Occ=0.000000D+00 E= 1.893066D+00 Symmetry=b2u + MO Center= 2.9D-09, 6.0D-10, 1.3D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.530361 42 C s 438 -3.530361 43 C s + 306 -3.152200 31 C s 320 3.152200 32 C s + 396 3.146368 39 C py 410 3.146368 40 C py + 456 3.146368 45 C py 470 3.146368 46 C py + 542 -3.152200 53 C s 556 3.152200 54 C s + + Vector 628 Occ=0.000000D+00 E= 1.893759D+00 Symmetry=b3u + MO Center= 4.9D-09, -5.9D-10, 2.5D-12, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.013179 29 C s 292 3.013179 30 C s + 570 -3.013179 55 C s 584 -3.013179 56 C s + 204 -2.552320 22 C s 218 -2.552320 23 C s + 644 2.552320 62 C s 658 2.552320 63 C s + 366 -2.115071 37 N s 380 -2.115071 38 N s + + Vector 629 Occ=0.000000D+00 E= 1.908550D+00 Symmetry=ag + MO Center= -1.6D-07, -4.7D-09, -8.0D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.092683 29 C s 292 2.092683 30 C s + 570 2.092683 55 C s 584 2.092683 56 C s + 70 1.542165 9 C s 84 1.542165 10 C s + 778 1.542165 75 C s 792 1.542165 76 C s + 264 1.251839 28 N s 598 1.251839 57 N s + + Vector 630 Occ=0.000000D+00 E= 1.910334D+00 Symmetry=b3u + MO Center= 1.6D-07, -8.8D-11, 5.1D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.799726 28 N s 598 -1.799726 57 N s + 70 1.588676 9 C s 84 1.588676 10 C s + 778 -1.588676 75 C s 792 -1.588676 76 C s + 278 1.340810 29 C s 292 1.340810 30 C s + 570 -1.340810 55 C s 584 -1.340810 56 C s + + Vector 631 Occ=0.000000D+00 E= 1.919163D+00 Symmetry=b1g + MO Center= -9.1D-08, 9.4D-09, 1.9D-11, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.011478 39 C py 410 4.011478 40 C py + 456 -4.011478 45 C py 470 -4.011478 46 C py + 366 3.149891 37 N s 380 -3.149891 38 N s + 482 -3.149891 47 N s 496 3.149891 48 N s + 278 2.523985 29 C s 292 -2.523985 30 C s + + Vector 632 Occ=0.000000D+00 E= 1.921033D+00 Symmetry=au + MO Center= -7.1D-10, -6.5D-10, -2.0D-11, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.441302 39 C pz 411 -0.441302 40 C pz + 457 -0.441302 45 C pz 471 0.441302 46 C pz + 431 -0.362313 42 C d 1 445 0.362313 43 C d 1 + 341 0.327733 35 C pz 355 -0.327733 36 C pz + 513 -0.327733 49 C pz 527 0.327733 50 C pz + + Vector 633 Occ=0.000000D+00 E= 1.926096D+00 Symmetry=b3u + MO Center= -2.3D-09, -1.0D-08, -2.9D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.155232 11 N s 764 -2.155232 74 N s + 176 1.496064 20 N s 190 1.496064 21 N s + 672 -1.496064 64 N s 686 -1.496064 65 N s + 233 1.036594 24 C px 247 1.036594 25 C px + 617 1.036594 60 C px 631 1.036594 61 C px + + Vector 634 Occ=0.000000D+00 E= 1.926318D+00 Symmetry=ag + MO Center= 6.4D-10, -3.8D-11, -2.9D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.017199 11 N s 764 2.017199 74 N s + 176 1.413079 20 N s 190 1.413079 21 N s + 672 1.413079 64 N s 686 1.413079 65 N s + 116 -0.958399 14 C s 130 -0.958399 15 C s + 732 -0.958399 70 C s 746 -0.958399 71 C s + + Vector 635 Occ=0.000000D+00 E= 1.928039D+00 Symmetry=b2u + MO Center= 1.7D-07, 7.6D-11, -1.3D-12, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.462883 42 C s 438 -2.462883 43 C s + 396 1.831639 39 C py 410 1.831639 40 C py + 456 1.831639 45 C py 470 1.831639 46 C py + 366 -1.732580 37 N s 380 1.732580 38 N s + 482 -1.732580 47 N s 496 1.732580 48 N s + + Vector 636 Occ=0.000000D+00 E= 1.929629D+00 Symmetry=b1u + MO Center= 8.9D-08, -1.2D-10, -3.0D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.313099 31 C pz 323 0.313099 32 C pz + 545 0.313099 53 C pz 559 0.313099 54 C pz + 281 -0.270349 29 C pz 295 -0.270349 30 C pz + 573 -0.270349 55 C pz 587 -0.270349 56 C pz + 235 0.245872 24 C pz 249 0.245872 25 C pz + + Vector 637 Occ=0.000000D+00 E= 1.933224D+00 Symmetry=b2g + MO Center= -8.9D-08, 6.4D-10, 6.5D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.308126 31 C pz 323 0.308126 32 C pz + 545 -0.308126 53 C pz 559 -0.308126 54 C pz + 281 -0.272453 29 C pz 295 -0.272453 30 C pz + 573 0.272453 55 C pz 587 0.272453 56 C pz + 235 0.254206 24 C pz 249 0.254206 25 C pz + + Vector 638 Occ=0.000000D+00 E= 1.934450D+00 Symmetry=b1g + MO Center= -1.3D-07, -3.9D-09, -7.2D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.474920 39 C py 410 4.474920 40 C py + 456 -4.474920 45 C py 470 -4.474920 46 C py + 425 -2.776894 42 C px 439 2.776894 43 C px + 338 -2.174036 35 C s 352 2.174036 36 C s + 510 2.174036 49 C s 524 -2.174036 50 C s + + Vector 639 Occ=0.000000D+00 E= 1.939749D+00 Symmetry=b2u + MO Center= 6.6D-08, -1.0D-09, -3.8D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.659758 42 C s 438 -4.659758 43 C s + 366 -3.263898 37 N s 380 3.263898 38 N s + 482 -3.263898 47 N s 496 3.263898 48 N s + 339 3.220080 35 C px 353 -3.220080 36 C px + 511 -3.220080 49 C px 525 3.220080 50 C px + + Vector 640 Occ=0.000000D+00 E= 1.950411D+00 Symmetry=b1g + MO Center= -1.7D-08, 1.4D-09, -3.8D-13, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 5.068737 35 C px 353 -5.068737 36 C px + 511 5.068737 49 C px 525 -5.068737 50 C px + 338 -3.705585 35 C s 352 3.705585 36 C s + 510 3.705585 49 C s 524 -3.705585 50 C s + 366 -3.576526 37 N s 380 3.576526 38 N s + + Vector 641 Occ=0.000000D+00 E= 1.951964D+00 Symmetry=b2u + MO Center= 3.6D-09, 2.5D-09, 2.7D-17, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 -1.437288 20 N py 192 -1.437288 21 N py + 278 -1.434139 29 C s 292 1.434139 30 C s + 570 -1.434139 55 C s 584 1.434139 56 C s + 674 -1.437288 64 N py 688 -1.437288 65 N py + 10 1.372605 3 C s 24 -1.372605 4 C s + + Vector 642 Occ=0.000000D+00 E= 1.952693D+00 Symmetry=b1g + MO Center= -1.8D-08, -1.4D-08, 5.3D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.294428 35 C px 353 -1.294428 36 C px + 511 1.294428 49 C px 525 -1.294428 50 C px + 10 1.258739 3 C s 24 -1.258739 4 C s + 838 -1.258739 81 C s 852 1.258739 82 C s + 366 -1.064893 37 N s 380 1.064893 38 N s + + Vector 643 Occ=0.000000D+00 E= 1.962681D+00 Symmetry=ag + MO Center= 1.3D-07, 2.0D-10, 9.3D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.320839 28 N s 598 2.320839 57 N s + 308 -1.854062 31 C py 322 1.854062 32 C py + 366 1.860894 37 N s 380 1.860894 38 N s + 482 1.860894 47 N s 496 1.860894 48 N s + 544 -1.854062 53 C py 558 1.854062 54 C py + + Vector 644 Occ=0.000000D+00 E= 1.966749D+00 Symmetry=b3u + MO Center= -1.6D-07, 2.3D-09, -2.3D-12, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.801073 11 N s 764 -1.801073 74 N s + 264 -1.660035 28 N s 598 1.660035 57 N s + 366 -1.622301 37 N s 380 -1.622301 38 N s + 482 1.622301 47 N s 496 1.622301 48 N s + 117 1.539231 14 C px 131 1.539231 15 C px + + Vector 645 Occ=0.000000D+00 E= 1.970357D+00 Symmetry=b1u + MO Center= 1.7D-07, -1.3D-09, -2.1D-12, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.277465 7 C pz 59 0.277465 8 C pz + 809 0.277465 77 C pz 823 0.277465 78 C pz + 73 -0.272094 9 C pz 87 -0.272094 10 C pz + 781 -0.272094 75 C pz 795 -0.272094 76 C pz + 119 0.259314 14 C pz 133 0.259314 15 C pz + + Vector 646 Occ=0.000000D+00 E= 1.972787D+00 Symmetry=b3g + MO Center= 1.1D-08, 5.6D-10, 8.6D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.559312 39 C pz 411 -0.559312 40 C pz + 457 0.559312 45 C pz 471 -0.559312 46 C pz + 427 -0.432255 42 C pz 441 0.432255 43 C pz + 429 -0.397460 42 C d -1 443 -0.397460 43 C d -1 + 369 -0.224208 37 N pz 383 0.224208 38 N pz + + Vector 647 Occ=0.000000D+00 E= 1.973495D+00 Symmetry=b2g + MO Center= -1.7D-07, -1.1D-09, -2.0D-12, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.278462 7 C pz 59 0.278462 8 C pz + 809 -0.278462 77 C pz 823 -0.278462 78 C pz + 73 -0.267165 9 C pz 87 -0.267165 10 C pz + 781 0.267165 75 C pz 795 0.267165 76 C pz + 119 0.247906 14 C pz 133 0.247906 15 C pz + + Vector 648 Occ=0.000000D+00 E= 1.977246D+00 Symmetry=ag + MO Center= -7.4D-08, 8.8D-10, -3.0D-12, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.546277 28 N s 598 2.546277 57 N s + 98 1.815136 11 N s 764 1.815136 74 N s + 233 -1.685101 24 C px 247 -1.685101 25 C px + 617 1.685101 60 C px 631 1.685101 61 C px + 306 -1.484237 31 C s 320 -1.484237 32 C s + + Vector 649 Occ=0.000000D+00 E= 1.981831D+00 Symmetry=b2u + MO Center= -1.1D-08, -1.3D-09, -2.9D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 8.248916 42 C s 438 -8.248916 43 C s + 394 -6.594769 39 C s 408 6.594769 40 C s + 454 -6.594770 45 C s 468 6.594769 46 C s + 395 -5.297047 39 C px 409 5.297047 40 C px + 455 5.297047 45 C px 469 -5.297047 46 C px + + Vector 650 Occ=0.000000D+00 E= 1.983719D+00 Symmetry=b3u + MO Center= 1.1D-07, 1.4D-08, 5.6D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.257612 28 N s 598 -3.257612 57 N s + 308 -1.879890 31 C py 322 1.879889 32 C py + 544 1.879889 53 C py 558 -1.879890 54 C py + 98 1.605039 11 N s 764 -1.605039 74 N s + 233 -1.466365 24 C px 247 -1.466365 25 C px + + Vector 651 Occ=0.000000D+00 E= 1.983866D+00 Symmetry=au + MO Center= -1.1D-08, 1.0D-09, -3.8D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.308452 14 C pz 133 -0.308452 15 C pz + 735 -0.308452 70 C pz 749 0.308452 71 C pz + 77 0.279651 9 C d 1 91 -0.279651 10 C d 1 + 785 0.279651 75 C d 1 799 -0.279651 76 C d 1 + 73 -0.239537 9 C pz 87 0.239537 10 C pz + + Vector 652 Occ=0.000000D+00 E= 1.986933D+00 Symmetry=b3g + MO Center= 3.4D-10, 4.5D-10, 3.9D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.384839 39 C pz 411 -0.384839 40 C pz + 457 0.384839 45 C pz 471 -0.384839 46 C pz + 427 -0.299474 42 C pz 441 0.299474 43 C pz + 429 -0.278825 42 C d -1 443 -0.278825 43 C d -1 + 119 0.264523 14 C pz 133 -0.264523 15 C pz + + Vector 653 Occ=0.000000D+00 E= 1.988142D+00 Symmetry=b1g + MO Center= 2.9D-08, 3.4D-10, 6.0D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.426215 3 C s 24 -1.426215 4 C s + 838 -1.426215 81 C s 852 1.426215 82 C s + 338 -1.279825 35 C s 352 1.279825 36 C s + 510 1.279825 49 C s 524 -1.279825 50 C s + 366 1.183000 37 N s 380 -1.183000 38 N s + + Vector 654 Occ=0.000000D+00 E= 1.989030D+00 Symmetry=b2u + MO Center= 1.5D-09, -8.6D-10, -6.5D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -7.170409 42 C s 438 7.170409 43 C s + 394 6.911403 39 C s 408 -6.911403 40 C s + 454 6.911403 45 C s 468 -6.911403 46 C s + 426 -4.589687 42 C py 440 -4.589687 43 C py + 395 4.105155 39 C px 409 -4.105155 40 C px + + Vector 655 Occ=0.000000D+00 E= 2.006901D+00 Symmetry=b2u + MO Center= 2.4D-07, 5.1D-09, -4.7D-12, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.479517 39 C s 408 -2.479517 40 C s + 454 2.479518 45 C s 468 -2.479518 46 C s + 424 -2.352117 42 C s 438 2.352117 43 C s + 278 -2.187944 29 C s 292 2.187944 30 C s + 570 -2.187944 55 C s 584 2.187944 56 C s + + Vector 656 Occ=0.000000D+00 E= 2.010226D+00 Symmetry=b1g + MO Center= -2.4D-07, 3.1D-09, 5.9D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.130469 29 C s 292 -2.130469 30 C s + 570 -2.130469 55 C s 584 2.130469 56 C s + 308 1.782073 31 C py 322 1.782073 32 C py + 544 -1.782073 53 C py 558 -1.782073 54 C py + 10 -1.759317 3 C s 24 1.759317 4 C s + + Vector 657 Occ=0.000000D+00 E= 2.032529D+00 Symmetry=b1u + MO Center= 3.1D-08, 8.2D-10, -3.1D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.258745 42 C d -1 443 -0.258745 43 C d -1 + 235 -0.230807 24 C pz 249 -0.230807 25 C pz + 619 -0.230807 60 C pz 633 -0.230807 61 C pz + 285 0.227076 29 C d 1 299 0.227076 30 C d 1 + 577 -0.227076 55 C d 1 591 -0.227076 56 C d 1 + + Vector 658 Occ=0.000000D+00 E= 2.034659D+00 Symmetry=ag + MO Center= 4.7D-08, -8.7D-11, 4.6D-11, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.347704 37 N s 380 1.347704 38 N s + 482 1.347704 47 N s 496 1.347704 48 N s + 264 1.291164 28 N s 598 1.291164 57 N s + 308 -1.157871 31 C py 322 1.157871 32 C py + 544 -1.157871 53 C py 558 1.157871 54 C py + + Vector 659 Occ=0.000000D+00 E= 2.038174D+00 Symmetry=b3u + MO Center= 3.7D-07, -2.1D-09, 2.9D-11, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.721482 11 N s 764 -1.721482 74 N s + 71 1.389146 9 C px 85 1.389146 10 C px + 779 1.389146 75 C px 793 1.389146 76 C px + 117 1.343482 14 C px 131 1.343482 15 C px + 733 1.343482 70 C px 747 1.343482 71 C px + + Vector 660 Occ=0.000000D+00 E= 2.039676D+00 Symmetry=ag + MO Center= -4.1D-07, -2.8D-09, -6.9D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.461289 11 N s 764 1.461289 74 N s + 117 1.368739 14 C px 131 1.368739 15 C px + 733 -1.368739 70 C px 747 -1.368739 71 C px + 71 1.267424 9 C px 85 1.267424 10 C px + 779 -1.267424 75 C px 793 -1.267424 76 C px + + Vector 661 Occ=0.000000D+00 E= 2.039926D+00 Symmetry=b2g + MO Center= -2.1D-08, 1.2D-09, -2.4D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.233575 11 N d 1 771 0.233575 74 N d 1 + 181 0.224249 20 N d -1 195 -0.224249 21 N d -1 + 677 -0.224249 64 N d -1 691 0.224249 65 N d -1 + 235 0.220564 24 C pz 249 0.220564 25 C pz + 285 -0.219663 29 C d 1 299 -0.219663 30 C d 1 + + Vector 662 Occ=0.000000D+00 E= 2.056065D+00 Symmetry=b3u + MO Center= 2.2D-07, -3.8D-10, 2.7D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.600522 11 N s 764 -1.600522 74 N s + 264 -1.430874 28 N s 598 1.430874 57 N s + 42 -1.070086 7 C s 56 -1.070086 8 C s + 806 1.070086 77 C s 820 1.070086 78 C s + 177 -0.798250 20 N px 191 -0.798250 21 N px + + Vector 663 Occ=0.000000D+00 E= 2.057970D+00 Symmetry=b3g + MO Center= -1.5D-11, -4.9D-10, -1.1D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 285 -0.263068 29 C d 1 299 0.263068 30 C d 1 + 577 0.263068 55 C d 1 591 -0.263068 56 C d 1 + 235 0.256779 24 C pz 249 -0.256779 25 C pz + 619 0.256779 60 C pz 633 -0.256779 61 C pz + 209 -0.216734 22 C d -1 223 -0.216734 23 C d -1 + + Vector 664 Occ=0.000000D+00 E= 2.057984D+00 Symmetry=ag + MO Center= -1.9D-07, 1.1D-09, -2.0D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.471257 28 N s 598 1.471257 57 N s + 98 -1.187601 11 N s 764 -1.187601 74 N s + 306 -0.888439 31 C s 320 -0.888439 32 C s + 542 -0.888439 53 C s 556 -0.888439 54 C s + 232 -0.772441 24 C s 246 -0.772441 25 C s + + Vector 665 Occ=0.000000D+00 E= 2.058378D+00 Symmetry=au + MO Center= -6.1D-10, -1.8D-09, 2.9D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 285 -0.264680 29 C d 1 299 0.264680 30 C d 1 + 577 -0.264680 55 C d 1 591 0.264680 56 C d 1 + 235 0.258747 24 C pz 249 -0.258747 25 C pz + 619 -0.258747 60 C pz 633 0.258747 61 C pz + 209 -0.217722 22 C d -1 223 -0.217722 23 C d -1 + + Vector 666 Occ=0.000000D+00 E= 2.058782D+00 Symmetry=b1u + MO Center= -6.4D-09, 4.4D-10, 1.9D-12, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.376674 42 C d -1 443 -0.376674 43 C d -1 + 427 0.249996 42 C pz 441 0.249996 43 C pz + 271 -0.215080 28 N d 1 605 0.215080 57 N d 1 + 267 0.212132 28 N pz 601 0.212132 57 N pz + 283 0.205002 29 C d -1 297 -0.205002 30 C d -1 + + Vector 667 Occ=0.000000D+00 E= 2.061006D+00 Symmetry=b3u + MO Center= -4.8D-09, 4.5D-10, -2.0D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 1.087941 20 N s 190 1.087941 21 N s + 233 1.084517 24 C px 247 1.084517 25 C px + 617 1.084517 60 C px 631 1.084517 61 C px + 672 -1.087941 64 N s 686 -1.087941 65 N s + 204 0.982627 22 C s 218 0.982627 23 C s + + Vector 668 Occ=0.000000D+00 E= 2.061138D+00 Symmetry=b2u + MO Center= 1.6D-09, 2.5D-09, -3.4D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.785310 42 C s 438 -4.785310 43 C s + 395 -3.333142 39 C px 409 3.333142 40 C px + 455 3.333142 45 C px 469 -3.333142 46 C px + 394 -3.225940 39 C s 408 3.225940 40 C s + 454 -3.225940 45 C s 468 3.225940 46 C s + + Vector 669 Occ=0.000000D+00 E= 2.064973D+00 Symmetry=b1g + MO Center= -1.5D-09, 2.0D-09, -9.9D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 3.118527 35 C px 353 -3.118527 36 C px + 511 3.118527 49 C px 525 -3.118527 50 C px + 307 2.692087 31 C px 321 -2.692087 32 C px + 543 2.692087 53 C px 557 -2.692087 54 C px + 338 -2.648277 35 C s 352 2.648277 36 C s + + Vector 670 Occ=0.000000D+00 E= 2.072274D+00 Symmetry=ag + MO Center= -1.3D-08, 5.5D-11, -3.8D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.373262 11 N s 764 1.373262 74 N s + 204 1.136828 22 C s 218 1.136828 23 C s + 644 1.136828 62 C s 658 1.136828 63 C s + 42 -1.061291 7 C s 56 -1.061291 8 C s + 806 -1.061291 77 C s 820 -1.061291 78 C s + + Vector 671 Occ=0.000000D+00 E= 2.081556D+00 Symmetry=b2u + MO Center= -2.2D-09, -7.6D-10, -6.6D-13, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -5.070248 42 C s 438 5.070248 43 C s + 394 4.754174 39 C s 408 -4.754174 40 C s + 454 4.754174 45 C s 468 -4.754174 46 C s + 426 -3.594067 42 C py 440 -3.594067 43 C py + 395 3.360722 39 C px 409 -3.360722 40 C px + + Vector 672 Occ=0.000000D+00 E= 2.091292D+00 Symmetry=ag + MO Center= -7.7D-07, 1.6D-09, -6.3D-13, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.458502 16 C s 158 1.458502 17 C s + 704 1.458502 68 C s 718 1.458502 69 C s + 118 1.094716 14 C py 132 -1.094716 15 C py + 734 1.094716 70 C py 748 -1.094716 71 C py + 278 1.048104 29 C s 292 1.048104 30 C s + + Vector 673 Occ=0.000000D+00 E= 2.091644D+00 Symmetry=b3u + MO Center= 7.3D-07, -2.8D-10, -5.2D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.450577 16 C s 158 1.450577 17 C s + 704 -1.450577 68 C s 718 -1.450577 69 C s + 118 1.144601 14 C py 132 -1.144601 15 C py + 734 -1.144601 70 C py 748 1.144601 71 C py + 117 -1.037001 14 C px 131 -1.037001 15 C px + + Vector 674 Occ=0.000000D+00 E= 2.097428D+00 Symmetry=b3u + MO Center= 1.0D-07, 5.3D-09, 1.9D-12, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.718408 20 N s 190 0.718408 21 N s + 672 -0.718408 64 N s 686 -0.718408 65 N s + 204 0.667067 22 C s 218 0.667067 23 C s + 644 -0.667067 62 C s 658 -0.667067 63 C s + 338 -0.627962 35 C s 352 -0.627962 36 C s + + Vector 675 Occ=0.000000D+00 E= 2.099831D+00 Symmetry=b1g + MO Center= 1.9D-07, -6.0D-09, 2.9D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -2.869705 31 C s 320 2.869705 32 C s + 542 2.869705 53 C s 556 -2.869705 54 C s + 278 2.634530 29 C s 292 -2.634530 30 C s + 570 -2.634530 55 C s 584 2.634530 56 C s + 339 -2.554430 35 C px 353 2.554430 36 C px + + Vector 676 Occ=0.000000D+00 E= 2.100783D+00 Symmetry=ag + MO Center= -5.1D-08, 3.6D-09, -1.1D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.272346 35 C s 352 1.272346 36 C s + 510 1.272346 49 C s 524 1.272346 50 C s + 98 0.847402 11 N s 764 0.847402 74 N s + 278 0.800355 29 C s 292 0.800355 30 C s + 570 0.800355 55 C s 584 0.800355 56 C s + + Vector 677 Occ=0.000000D+00 E= 2.104354D+00 Symmetry=b2u + MO Center= -1.8D-07, -7.2D-09, 2.5D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.631125 42 C s 438 -2.631125 43 C s + 306 -2.594894 31 C s 320 2.594894 32 C s + 542 -2.594894 53 C s 556 2.594894 54 C s + 278 2.576115 29 C s 292 -2.576115 30 C s + 570 2.576115 55 C s 584 -2.576115 56 C s + + Vector 678 Occ=0.000000D+00 E= 2.105982D+00 Symmetry=b2g + MO Center= 3.3D-07, 3.9D-09, -2.5D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.220331 11 N d 1 771 0.220331 74 N d 1 + 77 0.219152 9 C d 1 91 0.219152 10 C d 1 + 183 -0.218239 20 N d 1 197 -0.218239 21 N d 1 + 679 -0.218239 64 N d 1 693 -0.218239 65 N d 1 + 785 0.219152 75 C d 1 799 0.219152 76 C d 1 + + Vector 679 Occ=0.000000D+00 E= 2.107702D+00 Symmetry=b1u + MO Center= -3.3D-07, 3.0D-09, 1.2D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.225873 20 N d 1 197 -0.225873 21 N d 1 + 679 0.225873 64 N d 1 693 0.225873 65 N d 1 + 105 0.214096 11 N d 1 771 -0.214096 74 N d 1 + 149 -0.209793 16 C d -1 163 0.209793 17 C d -1 + 709 -0.209793 68 C d -1 723 0.209793 69 C d -1 + + Vector 680 Occ=0.000000D+00 E= 2.110468D+00 Symmetry=b3u + MO Center= -5.8D-09, -2.5D-10, -6.8D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.536082 11 N s 764 -1.536082 74 N s + 264 1.315172 28 N s 598 -1.315172 57 N s + 279 -0.951356 29 C px 293 -0.951356 30 C px + 571 -0.951356 55 C px 585 -0.951356 56 C px + 117 0.886458 14 C px 131 0.886458 15 C px + + Vector 681 Occ=0.000000D+00 E= 2.122444D+00 Symmetry=b3g + MO Center= 2.3D-10, -3.1D-09, 1.2D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.315773 11 N d -1 769 0.315773 74 N d -1 + 17 0.265291 3 C d 1 31 -0.265291 4 C d 1 + 845 -0.265291 81 C d 1 859 0.265291 82 C d 1 + 75 -0.244044 9 C d -1 89 -0.244044 10 C d -1 + 783 -0.244044 75 C d -1 797 -0.244044 76 C d -1 + + Vector 682 Occ=0.000000D+00 E= 2.122678D+00 Symmetry=au + MO Center= -1.6D-11, -3.0D-09, 8.5D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.315951 11 N d -1 769 -0.315951 74 N d -1 + 17 0.265149 3 C d 1 31 -0.265149 4 C d 1 + 845 0.265149 81 C d 1 859 -0.265149 82 C d 1 + 75 -0.243719 9 C d -1 89 -0.243719 10 C d -1 + 783 0.243719 75 C d -1 797 0.243719 76 C d -1 + + Vector 683 Occ=0.000000D+00 E= 2.125892D+00 Symmetry=ag + MO Center= -9.3D-09, 2.1D-09, -5.6D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.204933 28 N s 598 1.204933 57 N s + 98 1.173594 11 N s 764 1.173594 74 N s + 424 -1.070807 42 C s 438 -1.070807 43 C s + 117 0.967557 14 C px 131 0.967557 15 C px + 733 -0.967557 70 C px 747 -0.967557 71 C px + + Vector 684 Occ=0.000000D+00 E= 2.142582D+00 Symmetry=b2g + MO Center= 1.8D-09, 8.4D-11, -2.3D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 313 0.290853 31 C d 1 327 0.290853 32 C d 1 + 549 0.290853 53 C d 1 563 0.290853 54 C d 1 + 371 -0.271232 37 N d -1 385 0.271232 38 N d -1 + 487 0.271232 47 N d -1 501 -0.271232 48 N d -1 + 283 -0.235283 29 C d -1 297 0.235283 30 C d -1 + + Vector 685 Occ=0.000000D+00 E= 2.159891D+00 Symmetry=b1g + MO Center= 5.5D-10, 7.5D-09, 1.1D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.450794 39 C py 410 1.450794 40 C py + 456 -1.450794 45 C py 470 -1.450794 46 C py + 340 -1.042814 35 C py 354 -1.042814 36 C py + 512 1.042814 49 C py 526 1.042814 50 C py + 425 -0.952010 42 C px 439 0.952010 43 C px + + Vector 686 Occ=0.000000D+00 E= 2.166682D+00 Symmetry=b3u + MO Center= 7.8D-09, -1.0D-08, 4.3D-13, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.721534 37 N s 380 1.721534 38 N s + 482 -1.721534 47 N s 496 -1.721534 48 N s + 264 1.237286 28 N s 598 -1.237286 57 N s + 338 -1.180258 35 C s 352 -1.180258 36 C s + 510 1.180258 49 C s 524 1.180258 50 C s + + Vector 687 Occ=0.000000D+00 E= 2.173596D+00 Symmetry=b2u + MO Center= -1.7D-08, 2.3D-09, -4.9D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.421602 42 C s 438 -1.421602 43 C s + 395 -1.040331 39 C px 409 1.040331 40 C px + 455 1.040331 45 C px 469 -1.040331 46 C px + 366 -0.869446 37 N s 380 0.869446 38 N s + 482 -0.869446 47 N s 496 0.869446 48 N s + + Vector 688 Occ=0.000000D+00 E= 2.177094D+00 Symmetry=b1g + MO Center= 3.3D-08, 3.5D-09, 2.6D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.199993 37 N s 380 -1.199993 38 N s + 482 -1.199993 47 N s 496 1.199993 48 N s + 278 1.091326 29 C s 292 -1.091326 30 C s + 570 -1.091326 55 C s 584 1.091326 56 C s + 306 -1.053441 31 C s 320 1.053441 32 C s + + Vector 689 Occ=0.000000D+00 E= 2.184735D+00 Symmetry=b2u + MO Center= 6.2D-07, -1.5D-09, 1.1D-12, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.478633 31 C s 320 1.478633 32 C s + 542 -1.478633 53 C s 556 1.478633 54 C s + 278 1.366883 29 C s 292 -1.366883 30 C s + 570 1.366883 55 C s 584 -1.366883 56 C s + 339 -1.318857 35 C px 353 1.318857 36 C px + + Vector 690 Occ=0.000000D+00 E= 2.185723D+00 Symmetry=b1g + MO Center= -6.4D-07, 2.3D-09, 5.2D-16, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.814172 31 C s 320 -0.814172 32 C s + 339 0.816584 35 C px 353 -0.816584 36 C px + 511 0.816583 49 C px 525 -0.816583 50 C px + 542 -0.814172 53 C s 556 0.814172 54 C s + 10 0.797964 3 C s 24 -0.797964 4 C s + + Vector 691 Occ=0.000000D+00 E= 2.186931D+00 Symmetry=b3u + MO Center= 4.4D-08, -5.6D-09, 3.0D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.033576 24 C px 247 1.033576 25 C px + 617 1.033576 60 C px 631 1.033576 61 C px + 176 0.834193 20 N s 190 0.834193 21 N s + 672 -0.834193 64 N s 686 -0.834193 65 N s + 178 -0.634925 20 N py 192 0.634925 21 N py + + Vector 692 Occ=0.000000D+00 E= 2.190502D+00 Symmetry=ag + MO Center= -4.7D-08, -2.9D-09, -1.9D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 0.956599 24 C px 247 0.956599 25 C px + 617 -0.956599 60 C px 631 -0.956599 61 C px + 176 0.929017 20 N s 190 0.929017 21 N s + 672 0.929017 64 N s 686 0.929017 65 N s + 178 -0.702275 20 N py 192 0.702275 21 N py + + Vector 693 Occ=0.000000D+00 E= 2.192209D+00 Symmetry=b3g + MO Center= 5.1D-08, -1.8D-10, -7.4D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.262846 28 N d -1 603 0.262846 57 N d -1 + 283 -0.234728 29 C d -1 297 -0.234728 30 C d -1 + 575 -0.234728 55 C d -1 589 -0.234728 56 C d -1 + 345 -0.185446 35 C d 1 359 0.185446 36 C d 1 + 429 -0.184714 42 C d -1 443 -0.184714 43 C d -1 + + Vector 694 Occ=0.000000D+00 E= 2.195903D+00 Symmetry=au + MO Center= -5.1D-08, -4.2D-10, -1.4D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.285850 28 N d -1 603 -0.285850 57 N d -1 + 343 0.238771 35 C d -1 357 0.238771 36 C d -1 + 515 -0.238771 49 C d -1 529 -0.238771 50 C d -1 + 283 -0.219323 29 C d -1 297 -0.219323 30 C d -1 + 575 0.219323 55 C d -1 589 0.219323 56 C d -1 + + Vector 695 Occ=0.000000D+00 E= 2.197050D+00 Symmetry=b1u + MO Center= -7.1D-10, -4.5D-10, 1.5D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 313 0.335796 31 C d 1 327 0.335796 32 C d 1 + 549 -0.335796 53 C d 1 563 -0.335796 54 C d 1 + 429 0.224296 42 C d -1 443 -0.224296 43 C d -1 + 373 -0.174768 37 N d 1 387 -0.174768 38 N d 1 + 489 0.174768 47 N d 1 503 0.174768 48 N d 1 + + Vector 696 Occ=0.000000D+00 E= 2.224808D+00 Symmetry=b1g + MO Center= -4.4D-10, 2.2D-09, 1.5D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 1.361001 20 N py 192 1.361001 21 N py + 233 -1.354436 24 C px 247 1.354436 25 C px + 617 -1.354436 60 C px 631 1.354436 61 C px + 674 -1.361001 64 N py 688 -1.361001 65 N py + 176 -0.985693 20 N s 190 0.985693 21 N s + + Vector 697 Occ=0.000000D+00 E= 2.224810D+00 Symmetry=b2u + MO Center= -6.4D-10, 2.3D-09, 2.1D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 -1.370480 24 C px 247 1.370480 25 C px + 617 1.370480 60 C px 631 -1.370480 61 C px + 178 1.351952 20 N py 192 1.351952 21 N py + 674 1.351952 64 N py 688 1.351952 65 N py + 176 -0.972064 20 N s 190 0.972064 21 N s + + Vector 698 Occ=0.000000D+00 E= 2.234213D+00 Symmetry=b3u + MO Center= 2.4D-07, -2.4D-09, 5.5D-13, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.803938 14 C px 131 0.803938 15 C px + 733 0.803938 70 C px 747 0.803938 71 C px + 339 -0.688108 35 C px 353 -0.688108 36 C px + 511 -0.688108 49 C px 525 -0.688108 50 C px + 232 0.648839 24 C s 246 0.648839 25 C s + + Vector 699 Occ=0.000000D+00 E= 2.237141D+00 Symmetry=ag + MO Center= -2.5D-07, -8.4D-10, 8.5D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.164367 42 C s 438 2.164367 43 C s + 306 -0.995857 31 C s 320 -0.995857 32 C s + 542 -0.995857 53 C s 556 -0.995857 54 C s + 264 -0.962122 28 N s 598 -0.962122 57 N s + 307 -0.945354 31 C px 321 -0.945354 32 C px + + Vector 700 Occ=0.000000D+00 E= 2.264862D+00 Symmetry=b2g + MO Center= 4.0D-08, -1.6D-08, 1.1D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.267283 14 C d -1 135 -0.267283 15 C d -1 + 737 -0.267283 70 C d -1 751 0.267283 71 C d -1 + 49 0.247970 7 C d 1 63 0.247970 8 C d 1 + 813 0.247970 77 C d 1 827 0.247970 78 C d 1 + 237 0.232689 24 C d -1 251 -0.232689 25 C d -1 + + Vector 701 Occ=0.000000D+00 E= 2.266734D+00 Symmetry=au + MO Center= 3.3D-08, 1.5D-08, 2.7D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 343 0.284288 35 C d -1 357 0.284288 36 C d -1 + 515 -0.284288 49 C d -1 529 -0.284288 50 C d -1 + 237 0.226491 24 C d -1 251 0.226491 25 C d -1 + 621 -0.226491 60 C d -1 635 -0.226491 61 C d -1 + 121 0.210946 14 C d -1 135 0.210946 15 C d -1 + + Vector 702 Occ=0.000000D+00 E= 2.268906D+00 Symmetry=b2u + MO Center= 6.8D-08, -8.5D-10, 2.2D-12, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.601978 29 C s 292 -2.601978 30 C s + 570 2.601978 55 C s 584 -2.601978 56 C s + 306 -2.236175 31 C s 320 2.236175 32 C s + 542 -2.236175 53 C s 556 2.236175 54 C s + 340 -1.284569 35 C py 354 -1.284569 36 C py + + Vector 703 Occ=0.000000D+00 E= 2.273546D+00 Symmetry=b1g + MO Center= -6.6D-08, 1.8D-09, -1.6D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.235845 29 C s 292 -2.235845 30 C s + 570 -2.235845 55 C s 584 2.235845 56 C s + 306 -1.875320 31 C s 320 1.875320 32 C s + 542 1.875320 53 C s 556 -1.875320 54 C s + 44 1.091276 7 C py 58 1.091276 8 C py + + Vector 704 Occ=0.000000D+00 E= 2.273999D+00 Symmetry=b1u + MO Center= -3.9D-08, -7.7D-09, 7.6D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.280543 7 C d 1 63 0.280543 8 C d 1 + 813 -0.280543 77 C d 1 827 -0.280543 78 C d 1 + 121 0.256117 14 C d -1 135 -0.256117 15 C d -1 + 737 0.256117 70 C d -1 751 -0.256117 71 C d -1 + 237 0.193456 24 C d -1 251 -0.193456 25 C d -1 + + Vector 705 Occ=0.000000D+00 E= 2.277748D+00 Symmetry=b3g + MO Center= -3.2D-08, 7.5D-09, -3.5D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.247630 14 C d -1 135 0.247630 15 C d -1 + 237 0.248449 24 C d -1 251 0.248449 25 C d -1 + 621 0.248449 60 C d -1 635 0.248449 61 C d -1 + 737 0.247630 70 C d -1 751 0.247630 71 C d -1 + 343 0.236859 35 C d -1 357 0.236859 36 C d -1 + + Vector 706 Occ=0.000000D+00 E= 2.283463D+00 Symmetry=b3u + MO Center= 1.2D-09, -1.6D-10, 1.5D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.700811 31 C s 320 1.700811 32 C s + 542 -1.700811 53 C s 556 -1.700811 54 C s + 339 0.892686 35 C px 353 0.892686 36 C px + 511 0.892686 49 C px 525 0.892686 50 C px + 278 -0.813026 29 C s 292 -0.813026 30 C s + + Vector 707 Occ=0.000000D+00 E= 2.302044D+00 Symmetry=b3g + MO Center= 1.4D-08, -7.1D-11, -5.7D-14, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.389046 39 C d -1 413 0.389046 40 C d -1 + 459 0.389046 45 C d -1 473 0.389046 46 C d -1 + 343 0.294748 35 C d -1 357 0.294748 36 C d -1 + 515 0.294748 49 C d -1 529 0.294748 50 C d -1 + 269 0.153318 28 N d -1 603 0.153318 57 N d -1 + + Vector 708 Occ=0.000000D+00 E= 2.304573D+00 Symmetry=ag + MO Center= -2.6D-07, -4.8D-09, 5.4D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.792441 42 C s 438 1.792441 43 C s + 70 1.365586 9 C s 84 1.365586 10 C s + 778 1.365586 75 C s 792 1.365586 76 C s + 306 -1.153804 31 C s 320 -1.153804 32 C s + 542 -1.153804 53 C s 556 -1.153804 54 C s + + Vector 709 Occ=0.000000D+00 E= 2.305938D+00 Symmetry=b3u + MO Center= 2.7D-07, 3.1D-11, -4.8D-14, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.106733 9 C s 84 2.106733 10 C s + 778 -2.106733 75 C s 792 -2.106733 76 C s + 233 1.616313 24 C px 247 1.616313 25 C px + 617 1.616313 60 C px 631 1.616313 61 C px + 278 -1.565850 29 C s 292 -1.565850 30 C s + + Vector 710 Occ=0.000000D+00 E= 2.311850D+00 Symmetry=au + MO Center= -8.8D-09, -9.8D-10, -7.5D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.233927 20 N d 1 197 -0.233927 21 N d 1 + 679 0.233927 64 N d 1 693 -0.233927 65 N d 1 + 121 -0.205396 14 C d -1 135 -0.205396 15 C d -1 + 737 0.205396 70 C d -1 751 0.205396 71 C d -1 + 211 0.190092 22 C d 1 225 -0.190092 23 C d 1 + + Vector 711 Occ=0.000000D+00 E= 2.313001D+00 Symmetry=ag + MO Center= 6.9D-08, -1.0D-10, 1.3D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.508886 29 C s 292 2.508886 30 C s + 570 2.508886 55 C s 584 2.508886 56 C s + 70 -2.272801 9 C s 84 -2.272801 10 C s + 778 -2.272801 75 C s 792 -2.272801 76 C s + 306 -1.767430 31 C s 320 -1.767430 32 C s + + Vector 712 Occ=0.000000D+00 E= 2.317510D+00 Symmetry=b2g + MO Center= 7.4D-09, 4.1D-11, -3.5D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.323264 42 C d 1 445 0.323264 43 C d 1 + 49 0.259179 7 C d 1 63 0.259179 8 C d 1 + 813 0.259179 77 C d 1 827 0.259179 78 C d 1 + 313 0.222660 31 C d 1 327 0.222660 32 C d 1 + 549 0.222660 53 C d 1 563 0.222660 54 C d 1 + + Vector 713 Occ=0.000000D+00 E= 2.324398D+00 Symmetry=b3u + MO Center= -7.4D-08, 6.9D-10, 3.6D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.389668 29 C s 292 2.389668 30 C s + 570 -2.389668 55 C s 584 -2.389668 56 C s + 70 -1.944113 9 C s 84 -1.944113 10 C s + 778 1.944113 75 C s 792 1.944113 76 C s + 117 -1.418559 14 C px 131 -1.418559 15 C px + + Vector 714 Occ=0.000000D+00 E= 2.332710D+00 Symmetry=b3g + MO Center= 3.4D-09, -4.4D-09, -1.5D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.259847 20 N d 1 197 -0.259847 21 N d 1 + 679 -0.259847 64 N d 1 693 0.259847 65 N d 1 + 399 -0.247406 39 C d -1 413 -0.247406 40 C d -1 + 459 -0.247406 45 C d -1 473 -0.247406 46 C d -1 + 151 0.240538 16 C d 1 165 -0.240538 17 C d 1 + + Vector 715 Occ=0.000000D+00 E= 2.335225D+00 Symmetry=b1u + MO Center= 9.6D-08, 1.6D-10, -1.0D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.350253 7 C d 1 63 0.350253 8 C d 1 + 813 -0.350253 77 C d 1 827 -0.350253 78 C d 1 + 105 0.247226 11 N d 1 771 -0.247226 74 N d 1 + 237 -0.215902 24 C d -1 251 0.215902 25 C d -1 + 621 -0.215902 60 C d -1 635 0.215902 61 C d -1 + + Vector 716 Occ=0.000000D+00 E= 2.335956D+00 Symmetry=ag + MO Center= -5.9D-11, 4.5D-09, -1.5D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.474488 29 C s 292 1.474488 30 C s + 570 1.474488 55 C s 584 1.474488 56 C s + 308 1.180006 31 C py 322 -1.180006 32 C py + 544 1.180006 53 C py 558 -1.180006 54 C py + 264 -1.124275 28 N s 598 -1.124275 57 N s + + Vector 717 Occ=0.000000D+00 E= 2.339430D+00 Symmetry=b2g + MO Center= 6.5D-09, 8.2D-10, 1.2D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.227821 16 C d 1 165 0.227821 17 C d 1 + 711 0.227821 68 C d 1 725 0.227821 69 C d 1 + 271 0.219256 28 N d 1 605 0.219256 57 N d 1 + 49 -0.201344 7 C d 1 63 -0.201344 8 C d 1 + 813 -0.201344 77 C d 1 827 -0.201344 78 C d 1 + + Vector 718 Occ=0.000000D+00 E= 2.341529D+00 Symmetry=b1u + MO Center= 4.6D-08, 5.0D-09, -2.1D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.314546 22 C d 1 225 0.314546 23 C d 1 + 651 -0.314546 62 C d 1 665 -0.314546 63 C d 1 + 151 0.307350 16 C d 1 165 0.307350 17 C d 1 + 711 -0.307350 68 C d 1 725 -0.307350 69 C d 1 + 183 0.282765 20 N d 1 197 0.282765 21 N d 1 + + Vector 719 Occ=0.000000D+00 E= 2.342856D+00 Symmetry=b2g + MO Center= -1.6D-07, 3.9D-10, -1.8D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.265678 22 C d 1 225 0.265678 23 C d 1 + 651 0.265678 62 C d 1 665 0.265678 63 C d 1 + 105 0.226453 11 N d 1 771 0.226453 74 N d 1 + 151 0.220029 16 C d 1 165 0.220029 17 C d 1 + 711 0.220029 68 C d 1 725 0.220029 69 C d 1 + + Vector 720 Occ=0.000000D+00 E= 2.343938D+00 Symmetry=b2u + MO Center= -1.4D-10, -2.6D-09, 8.7D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.365967 9 C s 84 -2.365967 10 C s + 278 -2.360649 29 C s 292 2.360649 30 C s + 570 -2.360649 55 C s 584 2.360649 56 C s + 778 2.365967 75 C s 792 -2.365967 76 C s + 117 1.341347 14 C px 131 -1.341347 15 C px + + Vector 721 Occ=0.000000D+00 E= 2.344124D+00 Symmetry=b1g + MO Center= -1.2D-10, -1.5D-10, 2.9D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -2.668733 29 C s 292 2.668733 30 C s + 570 2.668733 55 C s 584 -2.668733 56 C s + 70 2.431492 9 C s 84 -2.431492 10 C s + 778 -2.431492 75 C s 792 2.431492 76 C s + 233 1.392694 24 C px 247 -1.392694 25 C px + + Vector 722 Occ=0.000000D+00 E= 2.355520D+00 Symmetry=b2u + MO Center= -2.7D-11, 1.5D-09, -2.9D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.306697 9 C s 84 -3.306697 10 C s + 778 3.306697 75 C s 792 -3.306697 76 C s + 44 2.235984 7 C py 58 2.235984 8 C py + 808 2.235984 77 C py 822 2.235984 78 C py + 72 1.332036 9 C py 86 1.332036 10 C py + + Vector 723 Occ=0.000000D+00 E= 2.357062D+00 Symmetry=b1g + MO Center= 7.1D-10, -3.4D-10, 2.4D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.338626 9 C s 84 -3.338626 10 C s + 778 -3.338626 75 C s 792 3.338626 76 C s + 44 2.216383 7 C py 58 2.216383 8 C py + 808 -2.216383 77 C py 822 -2.216383 78 C py + 339 1.388711 35 C px 353 -1.388711 36 C px + + Vector 724 Occ=0.000000D+00 E= 2.357791D+00 Symmetry=au + MO Center= 9.8D-10, -2.8D-10, -1.3D-15, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.249153 16 C d 1 165 -0.249153 17 C d 1 + 711 0.249153 68 C d 1 725 -0.249153 69 C d 1 + 103 -0.215314 11 N d -1 769 0.215314 74 N d -1 + 211 0.189458 22 C d 1 225 -0.189458 23 C d 1 + 651 0.189458 62 C d 1 665 -0.189458 63 C d 1 + + Vector 725 Occ=0.000000D+00 E= 2.368896D+00 Symmetry=ag + MO Center= 1.0D-09, -3.8D-10, 1.8D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.683787 9 C s 84 1.683787 10 C s + 778 1.683787 75 C s 792 1.683787 76 C s + 278 1.663874 29 C s 292 1.663874 30 C s + 570 1.663874 55 C s 584 1.663874 56 C s + 71 1.173298 9 C px 85 1.173298 10 C px + + Vector 726 Occ=0.000000D+00 E= 2.369120D+00 Symmetry=b3u + MO Center= -1.5D-09, -1.1D-10, -8.3D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.679589 9 C s 84 1.679589 10 C s + 278 1.677349 29 C s 292 1.677349 30 C s + 570 -1.677349 55 C s 584 -1.677349 56 C s + 778 -1.679589 75 C s 792 -1.679589 76 C s + 71 1.171350 9 C px 85 1.171350 10 C px + + Vector 727 Occ=0.000000D+00 E= 2.376515D+00 Symmetry=b3g + MO Center= 1.0D-07, -3.9D-11, -6.7D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.403652 3 C d -1 29 0.403652 4 C d -1 + 843 0.403652 81 C d -1 857 0.403652 82 C d -1 + 103 0.338125 11 N d -1 769 0.338125 74 N d -1 + 47 0.209768 7 C d -1 61 0.209768 8 C d -1 + 811 0.209768 77 C d -1 825 0.209768 78 C d -1 + + Vector 728 Occ=0.000000D+00 E= 2.380310D+00 Symmetry=au + MO Center= -1.0D-07, -1.8D-10, -5.1D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.384202 3 C d -1 29 0.384202 4 C d -1 + 843 -0.384202 81 C d -1 857 -0.384202 82 C d -1 + 103 0.297896 11 N d -1 769 -0.297896 74 N d -1 + 211 0.228701 22 C d 1 225 -0.228701 23 C d 1 + 651 0.228701 62 C d 1 665 -0.228701 63 C d 1 + + Vector 729 Occ=0.000000D+00 E= 2.384223D+00 Symmetry=b3u + MO Center= 1.1D-09, 2.4D-10, 1.7D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.030462 9 C s 84 2.030462 10 C s + 778 -2.030462 75 C s 792 -2.030462 76 C s + 278 1.443332 29 C s 292 1.443332 30 C s + 570 -1.443332 55 C s 584 -1.443332 56 C s + 44 1.127894 7 C py 58 -1.127894 8 C py + + Vector 730 Occ=0.000000D+00 E= 2.384411D+00 Symmetry=ag + MO Center= 5.6D-11, 5.1D-10, 1.0D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.027331 9 C s 84 2.027331 10 C s + 778 2.027331 75 C s 792 2.027331 76 C s + 278 1.423592 29 C s 292 1.423592 30 C s + 570 1.423592 55 C s 584 1.423592 56 C s + 144 -1.138148 16 C s 158 -1.138148 17 C s + + Vector 731 Occ=0.000000D+00 E= 2.389486D+00 Symmetry=b2g + MO Center= 5.1D-09, 3.4D-10, -5.5D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 0.418612 37 N d 1 387 0.418612 38 N d 1 + 489 0.418612 47 N d 1 503 0.418612 48 N d 1 + 401 0.302846 39 C d 1 415 0.302846 40 C d 1 + 461 0.302846 45 C d 1 475 0.302846 46 C d 1 + 431 0.239322 42 C d 1 445 0.239322 43 C d 1 + + Vector 732 Occ=0.000000D+00 E= 2.394312D+00 Symmetry=b2u + MO Center= 2.8D-08, 2.0D-10, -6.1D-12, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.763792 29 C s 292 -3.763792 30 C s + 570 3.763792 55 C s 584 -3.763792 56 C s + 307 2.286504 31 C px 321 -2.286504 32 C px + 543 -2.286504 53 C px 557 2.286504 54 C px + 424 1.975354 42 C s 438 -1.975354 43 C s + + Vector 733 Occ=0.000000D+00 E= 2.395194D+00 Symmetry=b3g + MO Center= -9.9D-09, -2.8D-09, 6.4D-12, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.261474 16 C d 1 165 -0.261474 17 C d 1 + 711 -0.261474 68 C d 1 725 0.261474 69 C d 1 + 211 0.224693 22 C d 1 225 -0.224693 23 C d 1 + 651 -0.224693 62 C d 1 665 0.224693 63 C d 1 + 311 -0.218842 31 C d -1 325 -0.218842 32 C d -1 + + Vector 734 Occ=0.000000D+00 E= 2.402225D+00 Symmetry=b1g + MO Center= -8.7D-07, 1.7D-10, 5.6D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.750844 29 C s 292 -2.750844 30 C s + 570 -2.750844 55 C s 584 2.750844 56 C s + 307 1.708088 31 C px 321 -1.708088 32 C px + 543 1.708088 53 C px 557 -1.708088 54 C px + 308 1.309823 31 C py 322 1.309823 32 C py + + Vector 735 Occ=0.000000D+00 E= 2.403423D+00 Symmetry=b2u + MO Center= 9.3D-07, 1.7D-09, 9.3D-14, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.325380 9 C s 84 -2.325380 10 C s + 778 2.325380 75 C s 792 -2.325380 76 C s + 44 1.307224 7 C py 58 1.307224 8 C py + 808 1.307224 77 C py 822 1.307224 78 C py + 117 1.263659 14 C px 131 -1.263659 15 C px + + Vector 736 Occ=0.000000D+00 E= 2.406534D+00 Symmetry=b1g + MO Center= -7.8D-08, 1.6D-09, 1.1D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.198561 9 C s 84 -3.198561 10 C s + 778 -3.198561 75 C s 792 3.198561 76 C s + 278 2.670326 29 C s 292 -2.670326 30 C s + 570 -2.670326 55 C s 584 2.670326 56 C s + 307 1.924295 31 C px 321 -1.924295 32 C px + + Vector 737 Occ=0.000000D+00 E= 2.408697D+00 Symmetry=b1u + MO Center= -1.2D-09, 2.6D-09, -1.1D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.307248 28 N d 1 605 -0.307248 57 N d 1 + 373 0.260756 37 N d 1 387 0.260756 38 N d 1 + 489 -0.260756 47 N d 1 503 -0.260756 48 N d 1 + 345 0.255379 35 C d 1 359 0.255379 36 C d 1 + 517 -0.255379 49 C d 1 531 -0.255379 50 C d 1 + + Vector 738 Occ=0.000000D+00 E= 2.428314D+00 Symmetry=b2u + MO Center= -4.6D-08, -4.7D-09, -3.3D-14, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.697494 9 C s 84 -3.697494 10 C s + 778 3.697494 75 C s 792 -3.697494 76 C s + 424 -2.998542 42 C s 438 2.998542 43 C s + 10 -2.272456 3 C s 24 2.272456 4 C s + 838 -2.272456 81 C s 852 2.272456 82 C s + + Vector 739 Occ=0.000000D+00 E= 2.436684D+00 Symmetry=ag + MO Center= 9.8D-07, -3.3D-09, 1.1D-12, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.847228 29 C s 292 2.847228 30 C s + 570 2.847228 55 C s 584 2.847228 56 C s + 70 -2.234618 9 C s 84 -2.234618 10 C s + 778 -2.234618 75 C s 792 -2.234618 76 C s + 204 -1.860443 22 C s 218 -1.860443 23 C s + + Vector 740 Occ=0.000000D+00 E= 2.437441D+00 Symmetry=b3u + MO Center= -9.9D-07, -3.6D-10, 6.8D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.872233 29 C s 292 2.872233 30 C s + 570 -2.872232 55 C s 584 -2.872232 56 C s + 70 -2.194921 9 C s 84 -2.194921 10 C s + 778 2.194921 75 C s 792 2.194921 76 C s + 204 -1.843100 22 C s 218 -1.843100 23 C s + + Vector 741 Occ=0.000000D+00 E= 2.441146D+00 Symmetry=b1g + MO Center= 6.6D-08, 8.6D-10, 1.4D-12, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.369237 9 C s 84 -3.369237 10 C s + 778 -3.369237 75 C s 792 3.369237 76 C s + 10 -2.034980 3 C s 24 2.034980 4 C s + 838 2.034980 81 C s 852 -2.034980 82 C s + 306 -2.010955 31 C s 320 2.010955 32 C s + + Vector 742 Occ=0.000000D+00 E= 2.445969D+00 Symmetry=b2g + MO Center= 8.5D-09, 4.0D-10, 2.0D-12, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.426521 42 C d 1 445 0.426521 43 C d 1 + 401 0.264572 39 C d 1 415 0.264572 40 C d 1 + 461 0.264572 45 C d 1 475 0.264572 46 C d 1 + 271 -0.246807 28 N d 1 605 -0.246807 57 N d 1 + 311 -0.195245 31 C d -1 325 0.195245 32 C d -1 + + Vector 743 Occ=0.000000D+00 E= 2.447908D+00 Symmetry=b1u + MO Center= -1.3D-08, 8.8D-12, -3.7D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 401 0.406704 39 C d 1 415 0.406704 40 C d 1 + 461 -0.406704 45 C d 1 475 -0.406704 46 C d 1 + 373 0.326402 37 N d 1 387 0.326402 38 N d 1 + 489 -0.326402 47 N d 1 503 -0.326402 48 N d 1 + 429 0.305221 42 C d -1 443 -0.305221 43 C d -1 + + Vector 744 Occ=0.000000D+00 E= 2.467798D+00 Symmetry=au + MO Center= 2.0D-08, -2.3D-10, -7.5D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.346783 28 N d -1 603 -0.346783 57 N d -1 + 239 0.218430 24 C d 1 253 -0.218430 25 C d 1 + 623 0.218430 60 C d 1 637 -0.218430 61 C d 1 + 311 0.182060 31 C d -1 325 0.182060 32 C d -1 + 547 -0.182060 53 C d -1 561 -0.182060 54 C d -1 + + Vector 745 Occ=0.000000D+00 E= 2.474080D+00 Symmetry=b2u + MO Center= -3.4D-08, -8.0D-11, 1.9D-12, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.513270 42 C s 438 -5.513270 43 C s + 396 3.489161 39 C py 410 3.489161 40 C py + 456 3.489161 45 C py 470 3.489161 46 C py + 306 -2.560695 31 C s 320 2.560695 32 C s + 542 -2.560695 53 C s 556 2.560695 54 C s + + Vector 746 Occ=0.000000D+00 E= 2.476224D+00 Symmetry=b3u + MO Center= 1.8D-09, -1.6D-09, -9.8D-13, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.867469 31 C s 320 1.867469 32 C s + 542 -1.867469 53 C s 556 -1.867469 54 C s + 204 1.295231 22 C s 218 1.295231 23 C s + 644 -1.295231 62 C s 658 -1.295231 63 C s + 338 -1.211311 35 C s 352 -1.211311 36 C s + + Vector 747 Occ=0.000000D+00 E= 2.476748D+00 Symmetry=b3g + MO Center= 1.4D-07, -2.7D-09, -3.3D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.358429 3 C d -1 29 0.358429 4 C d -1 + 843 0.358429 81 C d -1 857 0.358429 82 C d -1 + 123 0.215189 14 C d 1 137 -0.215189 15 C d 1 + 739 -0.215189 70 C d 1 753 0.215189 71 C d 1 + 47 -0.212902 7 C d -1 61 -0.212902 8 C d -1 + + Vector 748 Occ=0.000000D+00 E= 2.479215D+00 Symmetry=au + MO Center= -1.6D-07, -3.5D-11, -1.1D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.328476 3 C d -1 29 0.328476 4 C d -1 + 843 -0.328476 81 C d -1 857 -0.328476 82 C d -1 + 47 -0.213532 7 C d -1 61 -0.213532 8 C d -1 + 811 0.213532 77 C d -1 825 0.213532 78 C d -1 + 17 -0.194818 3 C d 1 31 0.194818 4 C d 1 + + Vector 749 Occ=0.000000D+00 E= 2.479395D+00 Symmetry=ag + MO Center= 1.8D-10, -3.4D-10, -3.7D-13, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.597320 31 C s 320 1.597320 32 C s + 542 1.597320 53 C s 556 1.597320 54 C s + 424 1.390564 42 C s 438 1.390564 43 C s + 204 1.139970 22 C s 218 1.139970 23 C s + 644 1.139970 62 C s 658 1.139970 63 C s + + Vector 750 Occ=0.000000D+00 E= 2.493288D+00 Symmetry=b1u + MO Center= 2.1D-07, 3.3D-09, -2.9D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.298521 14 C d 1 137 0.298521 15 C d 1 + 739 -0.298521 70 C d 1 753 -0.298521 71 C d 1 + 105 0.288639 11 N d 1 771 -0.288639 74 N d 1 + 47 -0.251978 7 C d -1 61 0.251978 8 C d -1 + 811 -0.251978 77 C d -1 825 0.251978 78 C d -1 + + Vector 751 Occ=0.000000D+00 E= 2.495192D+00 Symmetry=b2g + MO Center= -2.1D-07, 6.4D-10, 4.5D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.303608 14 C d 1 137 0.303608 15 C d 1 + 739 0.303608 70 C d 1 753 0.303608 71 C d 1 + 105 0.295242 11 N d 1 771 0.295242 74 N d 1 + 47 -0.257884 7 C d -1 61 0.257884 8 C d -1 + 811 0.257884 77 C d -1 825 -0.257884 78 C d -1 + + Vector 752 Occ=0.000000D+00 E= 2.495940D+00 Symmetry=b2u + MO Center= -6.0D-10, 7.3D-09, 2.7D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.130826 9 C s 84 -4.130826 10 C s + 278 -4.135511 29 C s 292 4.135511 30 C s + 570 -4.135511 55 C s 584 4.135511 56 C s + 778 4.130826 75 C s 792 -4.130826 76 C s + 424 2.742929 42 C s 438 -2.742929 43 C s + + Vector 753 Occ=0.000000D+00 E= 2.501196D+00 Symmetry=b3g + MO Center= -3.9D-09, -2.0D-10, -1.2D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.362614 28 N d -1 603 0.362614 57 N d -1 + 239 0.242633 24 C d 1 253 -0.242633 25 C d 1 + 623 -0.242633 60 C d 1 637 0.242633 61 C d 1 + 313 0.222913 31 C d 1 327 -0.222913 32 C d 1 + 549 -0.222913 53 C d 1 563 0.222913 54 C d 1 + + Vector 754 Occ=0.000000D+00 E= 2.501810D+00 Symmetry=b1g + MO Center= 2.8D-10, -7.6D-09, 5.5D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -3.998939 29 C s 292 3.998939 30 C s + 570 3.998939 55 C s 584 -3.998939 56 C s + 70 3.928338 9 C s 84 -3.928338 10 C s + 778 -3.928338 75 C s 792 3.928338 76 C s + 204 2.823222 22 C s 218 -2.823222 23 C s + + Vector 755 Occ=0.000000D+00 E= 2.526765D+00 Symmetry=ag + MO Center= 2.8D-10, 1.2D-09, -1.1D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -0.937309 16 C s 158 -0.937309 17 C s + 704 -0.937309 68 C s 718 -0.937309 69 C s + 10 0.884131 3 C s 24 0.884131 4 C s + 838 0.884131 81 C s 852 0.884131 82 C s + 44 -0.879124 7 C py 58 0.879124 8 C py + + Vector 756 Occ=0.000000D+00 E= 2.527945D+00 Symmetry=b3u + MO Center= 4.9D-09, 8.1D-09, -1.3D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.039724 16 C s 158 -1.039724 17 C s + 704 1.039724 68 C s 718 1.039724 69 C s + 10 0.971024 3 C s 24 0.971024 4 C s + 838 -0.971024 81 C s 852 -0.971024 82 C s + 44 -0.906586 7 C py 58 0.906586 8 C py + + Vector 757 Occ=0.000000D+00 E= 2.542037D+00 Symmetry=b1u + MO Center= 4.9D-08, -1.2D-10, 1.8D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.284433 24 C d 1 253 0.284433 25 C d 1 + 623 -0.284433 60 C d 1 637 -0.284433 61 C d 1 + 345 -0.274194 35 C d 1 359 -0.274194 36 C d 1 + 517 0.274194 49 C d 1 531 0.274194 50 C d 1 + 371 -0.173530 37 N d -1 385 0.173530 38 N d -1 + + Vector 758 Occ=0.000000D+00 E= 2.546227D+00 Symmetry=ag + MO Center= 1.7D-08, -8.1D-10, -1.9D-11, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.735449 29 C s 292 1.735449 30 C s + 570 1.735449 55 C s 584 1.735449 56 C s + 424 -1.480950 42 C s 438 -1.480950 43 C s + 308 1.421746 31 C py 322 -1.421746 32 C py + 544 1.421746 53 C py 558 -1.421746 54 C py + + Vector 759 Occ=0.000000D+00 E= 2.550682D+00 Symmetry=b2g + MO Center= -4.9D-08, -1.4D-10, 1.9D-12, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 345 -0.284103 35 C d 1 359 -0.284103 36 C d 1 + 517 -0.284103 49 C d 1 531 -0.284103 50 C d 1 + 239 0.270697 24 C d 1 253 0.270697 25 C d 1 + 623 0.270697 60 C d 1 637 0.270697 61 C d 1 + 371 -0.196667 37 N d -1 385 0.196667 38 N d -1 + + Vector 760 Occ=0.000000D+00 E= 2.562796D+00 Symmetry=b1g + MO Center= 2.6D-10, 3.5D-11, 1.3D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.465685 3 C s 24 -1.465685 4 C s + 838 -1.465685 81 C s 852 1.465685 82 C s + 395 -1.401508 39 C px 409 1.401508 40 C px + 455 -1.401508 45 C px 469 1.401508 46 C px + 43 1.285416 7 C px 57 -1.285416 8 C px + + Vector 761 Occ=0.000000D+00 E= 2.566656D+00 Symmetry=b2u + MO Center= 8.4D-09, 1.9D-09, 8.2D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.277982 35 C px 353 -2.277982 36 C px + 511 -2.277982 49 C px 525 2.277982 50 C px + 424 -2.157329 42 C s 438 2.157329 43 C s + 307 1.854832 31 C px 321 -1.854832 32 C px + 543 -1.854832 53 C px 557 1.854832 54 C px + + Vector 762 Occ=0.000000D+00 E= 2.566745D+00 Symmetry=au + MO Center= 3.3D-08, -1.0D-09, 1.0D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.222013 7 C d 1 63 -0.222013 8 C d 1 + 813 0.222013 77 C d 1 827 -0.222013 78 C d 1 + 237 -0.198507 24 C d -1 251 -0.198507 25 C d -1 + 621 0.198507 60 C d -1 635 0.198507 61 C d -1 + 121 0.195575 14 C d -1 135 0.195575 15 C d -1 + + Vector 763 Occ=0.000000D+00 E= 2.570565D+00 Symmetry=b3u + MO Center= -1.1D-08, -4.2D-09, -2.6D-12, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -1.980329 29 C s 292 -1.980329 30 C s + 570 1.980329 55 C s 584 1.980329 56 C s + 264 1.890485 28 N s 598 -1.890485 57 N s + 308 -1.766286 31 C py 322 1.766286 32 C py + 544 1.766286 53 C py 558 -1.766286 54 C py + + Vector 764 Occ=0.000000D+00 E= 2.577083D+00 Symmetry=b3g + MO Center= -3.3D-08, -1.1D-09, 8.5D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.254572 7 C d 1 63 -0.254572 8 C d 1 + 813 -0.254572 77 C d 1 827 0.254572 78 C d 1 + 17 0.199894 3 C d 1 31 -0.199894 4 C d 1 + 845 -0.199894 81 C d 1 859 0.199894 82 C d 1 + 103 -0.190318 11 N d -1 769 -0.190318 74 N d -1 + + Vector 765 Occ=0.000000D+00 E= 2.582054D+00 Symmetry=b1g + MO Center= -9.0D-09, 4.8D-09, -5.0D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 2.801927 37 N s 380 -2.801927 38 N s + 482 -2.801927 47 N s 496 2.801927 48 N s + 396 2.392149 39 C py 410 2.392149 40 C py + 456 -2.392149 45 C py 470 -2.392149 46 C py + 395 2.346797 39 C px 409 -2.346797 40 C px + + Vector 766 Occ=0.000000D+00 E= 2.594244D+00 Symmetry=b2u + MO Center= 6.0D-09, 4.1D-09, -4.8D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.152426 42 C s 438 -2.152426 43 C s + 339 -1.857146 35 C px 353 1.857146 36 C px + 511 1.857146 49 C px 525 -1.857146 50 C px + 395 -1.794305 39 C px 409 1.794305 40 C px + 455 1.794305 45 C px 469 -1.794305 46 C px + + Vector 767 Occ=0.000000D+00 E= 2.608098D+00 Symmetry=b1g + MO Center= 2.9D-09, 2.1D-09, -9.1D-13, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.853759 35 C px 353 -2.853759 36 C px + 511 2.853759 49 C px 525 -2.853759 50 C px + 366 -2.497401 37 N s 380 2.497401 38 N s + 482 2.497401 47 N s 496 -2.497401 48 N s + 307 2.308341 31 C px 321 -2.308341 32 C px + + Vector 768 Occ=0.000000D+00 E= 2.612698D+00 Symmetry=b2u + MO Center= -6.2D-09, 1.7D-09, 2.2D-13, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 3.705727 39 C s 408 -3.705727 40 C s + 454 3.705727 45 C s 468 -3.705727 46 C s + 424 -3.526341 42 C s 438 3.526341 43 C s + 366 3.372030 37 N s 380 -3.372030 38 N s + 482 3.372030 47 N s 496 -3.372030 48 N s + + Vector 769 Occ=0.000000D+00 E= 2.613238D+00 Symmetry=b1u + MO Center= -3.8D-11, 9.0D-10, 1.3D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.284939 14 C d -1 135 -0.284939 15 C d -1 + 737 0.284939 70 C d -1 751 -0.284939 71 C d -1 + 237 -0.279008 24 C d -1 251 0.279008 25 C d -1 + 621 -0.279008 60 C d -1 635 0.279008 61 C d -1 + 183 -0.232836 20 N d 1 197 -0.232836 21 N d 1 + + Vector 770 Occ=0.000000D+00 E= 2.613288D+00 Symmetry=b2g + MO Center= -2.5D-12, 8.2D-10, -4.2D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.285212 14 C d -1 135 -0.285212 15 C d -1 + 737 -0.285212 70 C d -1 751 0.285212 71 C d -1 + 237 -0.278429 24 C d -1 251 0.278429 25 C d -1 + 621 0.278429 60 C d -1 635 -0.278429 61 C d -1 + 183 -0.233610 20 N d 1 197 -0.233610 21 N d 1 + + Vector 771 Occ=0.000000D+00 E= 2.623724D+00 Symmetry=au + MO Center= 1.1D-08, -1.6D-10, 1.0D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.244479 7 C d 1 63 -0.244479 8 C d 1 + 813 0.244479 77 C d 1 827 -0.244479 78 C d 1 + 345 -0.231078 35 C d 1 359 0.231078 36 C d 1 + 517 -0.231078 49 C d 1 531 0.231078 50 C d 1 + 399 -0.216814 39 C d -1 413 -0.216814 40 C d -1 + + Vector 772 Occ=0.000000D+00 E= 2.641559D+00 Symmetry=ag + MO Center= -5.7D-09, 1.2D-10, 1.2D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.587497 9 C s 84 2.587497 10 C s + 778 2.587497 75 C s 792 2.587497 76 C s + 98 -2.254939 11 N s 764 -2.254939 74 N s + 176 -1.522681 20 N s 190 -1.522681 21 N s + 672 -1.522681 64 N s 686 -1.522681 65 N s + + Vector 773 Occ=0.000000D+00 E= 2.642818D+00 Symmetry=b3u + MO Center= 2.6D-10, -9.1D-10, 8.2D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.400556 9 C s 84 2.400556 10 C s + 778 -2.400556 75 C s 792 -2.400556 76 C s + 98 -2.041768 11 N s 764 2.041768 74 N s + 176 -1.555131 20 N s 190 -1.555131 21 N s + 672 1.555131 64 N s 686 1.555131 65 N s + + Vector 774 Occ=0.000000D+00 E= 2.642834D+00 Symmetry=b3g + MO Center= -1.2D-08, -3.8D-11, -2.7D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.265833 7 C d 1 63 -0.265833 8 C d 1 + 813 -0.265833 77 C d 1 827 0.265833 78 C d 1 + 103 -0.236758 11 N d -1 769 -0.236758 74 N d -1 + 121 -0.196972 14 C d -1 135 -0.196972 15 C d -1 + 737 -0.196972 70 C d -1 751 -0.196972 71 C d -1 + + Vector 775 Occ=0.000000D+00 E= 2.647227D+00 Symmetry=au + MO Center= 3.1D-09, 7.3D-11, 8.1D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.395198 42 C d 1 445 -0.395198 43 C d 1 + 401 0.328417 39 C d 1 415 -0.328417 40 C d 1 + 461 0.328417 45 C d 1 475 -0.328417 46 C d 1 + 373 0.220889 37 N d 1 387 -0.220889 38 N d 1 + 489 0.220889 47 N d 1 503 -0.220889 48 N d 1 + + Vector 776 Occ=0.000000D+00 E= 2.662711D+00 Symmetry=au + MO Center= 1.1D-08, -3.5D-10, 1.5D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.247564 20 N d 1 197 -0.247564 21 N d 1 + 679 0.247564 64 N d 1 693 -0.247564 65 N d 1 + 121 -0.201905 14 C d -1 135 -0.201905 15 C d -1 + 737 0.201905 70 C d -1 751 0.201905 71 C d -1 + 237 0.195209 24 C d -1 251 0.195209 25 C d -1 + + Vector 777 Occ=0.000000D+00 E= 2.674012D+00 Symmetry=b1g + MO Center= 1.5D-09, -5.6D-10, -6.6D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.474531 3 C s 24 -2.474531 4 C s + 838 -2.474531 81 C s 852 2.474531 82 C s + 70 -2.258502 9 C s 84 2.258502 10 C s + 778 2.258502 75 C s 792 -2.258502 76 C s + 176 1.893298 20 N s 190 -1.893298 21 N s + + Vector 778 Occ=0.000000D+00 E= 2.674371D+00 Symmetry=b2u + MO Center= 2.4D-10, -3.8D-10, -4.7D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.531705 3 C s 24 -2.531705 4 C s + 838 2.531705 81 C s 852 -2.531705 82 C s + 70 -2.355770 9 C s 84 2.355770 10 C s + 778 -2.355770 75 C s 792 2.355770 76 C s + 176 1.758929 20 N s 190 -1.758929 21 N s + + Vector 779 Occ=0.000000D+00 E= 2.682877D+00 Symmetry=b3u + MO Center= 3.1D-08, -3.2D-08, -6.1D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -2.360805 22 C s 218 -2.360805 23 C s + 644 2.360805 62 C s 658 2.360805 63 C s + 144 2.205809 16 C s 158 2.205809 17 C s + 704 -2.205809 68 C s 718 -2.205809 69 C s + 264 -2.104856 28 N s 598 2.104856 57 N s + + Vector 780 Occ=0.000000D+00 E= 2.685244D+00 Symmetry=b3g + MO Center= -8.5D-09, -9.2D-10, 7.8D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.266724 24 C d 1 253 -0.266724 25 C d 1 + 623 -0.266724 60 C d 1 637 0.266724 61 C d 1 + 401 -0.237997 39 C d 1 415 0.237997 40 C d 1 + 461 0.237997 45 C d 1 475 -0.237997 46 C d 1 + 283 -0.204000 29 C d -1 297 -0.204000 30 C d -1 + + Vector 781 Occ=0.000000D+00 E= 2.686653D+00 Symmetry=ag + MO Center= -3.0D-08, 8.1D-08, -1.1D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.519092 28 N s 598 2.519092 57 N s + 204 2.371916 22 C s 218 2.371916 23 C s + 644 2.371916 62 C s 658 2.371916 63 C s + 144 -2.211269 16 C s 158 -2.211269 17 C s + 704 -2.211269 68 C s 718 -2.211270 69 C s + + Vector 782 Occ=0.000000D+00 E= 2.686817D+00 Symmetry=b1g + MO Center= 1.6D-09, 3.0D-08, -8.0D-13, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.287284 29 C s 292 -3.287284 30 C s + 570 -3.287284 55 C s 584 3.287284 56 C s + 340 -2.549266 35 C py 354 -2.549266 36 C py + 512 2.549266 49 C py 526 2.549266 50 C py + 144 2.260871 16 C s 158 -2.260871 17 C s + + Vector 783 Occ=0.000000D+00 E= 2.687772D+00 Symmetry=b2u + MO Center= -2.3D-09, -9.1D-08, -7.7D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.478652 42 C s 438 -4.478652 43 C s + 366 -3.575763 37 N s 380 3.575763 38 N s + 482 -3.575763 47 N s 496 3.575763 48 N s + 340 -3.532352 35 C py 354 -3.532352 36 C py + 512 -3.532352 49 C py 526 -3.532352 50 C py + + Vector 784 Occ=0.000000D+00 E= 2.702413D+00 Symmetry=b3g + MO Center= 1.4D-08, -1.5D-10, 1.8D-13, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 345 0.318141 35 C d 1 359 -0.318141 36 C d 1 + 517 -0.318141 49 C d 1 531 0.318141 50 C d 1 + 269 0.316146 28 N d -1 603 0.316146 57 N d -1 + 313 0.294584 31 C d 1 327 -0.294584 32 C d 1 + 549 -0.294584 53 C d 1 563 0.294584 54 C d 1 + + Vector 785 Occ=0.000000D+00 E= 2.715989D+00 Symmetry=au + MO Center= -2.0D-08, -2.0D-09, 3.2D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.254369 11 N d -1 769 -0.254369 74 N d -1 + 269 -0.227294 28 N d -1 603 0.227294 57 N d -1 + 431 0.218169 42 C d 1 445 -0.218169 43 C d 1 + 47 0.206846 7 C d -1 61 0.206846 8 C d -1 + 811 -0.206846 77 C d -1 825 -0.206846 78 C d -1 + + Vector 786 Occ=0.000000D+00 E= 2.731499D+00 Symmetry=b2u + MO Center= -9.6D-11, 3.6D-09, -5.9D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.124054 29 C s 292 -3.124054 30 C s + 570 3.124054 55 C s 584 -3.124054 56 C s + 394 2.085465 39 C s 408 -2.085465 40 C s + 454 2.085465 45 C s 468 -2.085465 46 C s + 233 -2.016897 24 C px 247 2.016897 25 C px + + Vector 787 Occ=0.000000D+00 E= 2.732050D+00 Symmetry=b3g + MO Center= 5.9D-08, -4.9D-09, -7.4D-14, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.307596 11 N d -1 769 0.307596 74 N d -1 + 123 0.293227 14 C d 1 137 -0.293227 15 C d 1 + 739 -0.293227 70 C d 1 753 0.293227 71 C d 1 + 47 0.256978 7 C d -1 61 0.256978 8 C d -1 + 811 0.256978 77 C d -1 825 0.256978 78 C d -1 + + Vector 788 Occ=0.000000D+00 E= 2.738137D+00 Symmetry=au + MO Center= -6.0D-08, 3.0D-11, -5.2D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.235997 14 C d 1 137 -0.235997 15 C d 1 + 739 0.235997 70 C d 1 753 -0.235997 71 C d 1 + 103 0.233560 11 N d -1 769 -0.233560 74 N d -1 + 269 0.226636 28 N d -1 603 -0.226636 57 N d -1 + 239 -0.212178 24 C d 1 253 0.212178 25 C d 1 + + Vector 789 Occ=0.000000D+00 E= 2.738502D+00 Symmetry=ag + MO Center= 2.9D-09, 2.1D-11, -1.9D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.781105 29 C s 292 1.781105 30 C s + 570 1.781105 55 C s 584 1.781105 56 C s + 306 -1.606416 31 C s 320 -1.606416 32 C s + 542 -1.606416 53 C s 556 -1.606416 54 C s + 366 1.290910 37 N s 380 1.290910 38 N s + + Vector 790 Occ=0.000000D+00 E= 2.745087D+00 Symmetry=b1u + MO Center= -4.9D-11, 4.0D-09, 3.4D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.324264 7 C d -1 61 -0.324264 8 C d -1 + 811 0.324264 77 C d -1 825 -0.324264 78 C d -1 + 105 -0.288488 11 N d 1 771 0.288488 74 N d 1 + 123 0.247856 14 C d 1 137 0.247856 15 C d 1 + 739 -0.247856 70 C d 1 753 -0.247856 71 C d 1 + + Vector 791 Occ=0.000000D+00 E= 2.745242D+00 Symmetry=b2g + MO Center= -4.5D-11, 2.4D-09, 1.3D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.327251 7 C d -1 61 -0.327251 8 C d -1 + 811 -0.327251 77 C d -1 825 0.327251 78 C d -1 + 105 -0.291095 11 N d 1 771 -0.291095 74 N d 1 + 123 0.250884 14 C d 1 137 0.250884 15 C d 1 + 739 0.250884 70 C d 1 753 0.250884 71 C d 1 + + Vector 792 Occ=0.000000D+00 E= 2.758437D+00 Symmetry=b1u + MO Center= -4.4D-11, 2.1D-09, 6.4D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 311 0.321936 31 C d -1 325 -0.321936 32 C d -1 + 547 0.321936 53 C d -1 561 -0.321936 54 C d -1 + 239 -0.265641 24 C d 1 253 -0.265641 25 C d 1 + 623 0.265641 60 C d 1 637 0.265641 61 C d 1 + 271 0.263082 28 N d 1 605 -0.263082 57 N d 1 + + Vector 793 Occ=0.000000D+00 E= 2.758753D+00 Symmetry=b2g + MO Center= -3.7D-11, 1.6D-10, 6.7D-13, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 311 0.324982 31 C d -1 325 -0.324982 32 C d -1 + 547 -0.324982 53 C d -1 561 0.324982 54 C d -1 + 239 -0.266567 24 C d 1 253 -0.266567 25 C d 1 + 271 0.265461 28 N d 1 605 0.265461 57 N d 1 + 623 -0.266567 60 C d 1 637 -0.266567 61 C d 1 + + Vector 794 Occ=0.000000D+00 E= 2.768567D+00 Symmetry=ag + MO Center= 2.9D-07, 2.9D-10, -7.1D-13, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.590868 42 C s 438 2.590868 43 C s + 366 -2.336004 37 N s 380 -2.336004 38 N s + 482 -2.336004 47 N s 496 -2.336004 48 N s + 264 -2.238287 28 N s 598 -2.238288 57 N s + 338 1.586972 35 C s 352 1.586972 36 C s + + Vector 795 Occ=0.000000D+00 E= 2.769310D+00 Symmetry=b3u + MO Center= -2.8D-07, 7.8D-09, 3.9D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 3.084486 37 N s 380 3.084486 38 N s + 482 -3.084486 47 N s 496 -3.084486 48 N s + 264 2.135360 28 N s 598 -2.135360 57 N s + 394 -1.676434 39 C s 408 -1.676434 40 C s + 454 1.676434 45 C s 468 1.676434 46 C s + + Vector 796 Occ=0.000000D+00 E= 2.784574D+00 Symmetry=b1g + MO Center= 8.2D-09, -8.0D-09, -3.6D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.445963 39 C py 410 4.445963 40 C py + 456 -4.445963 45 C py 470 -4.445963 46 C py + 366 3.359961 37 N s 380 -3.359960 38 N s + 482 -3.359961 47 N s 496 3.359961 48 N s + 339 -3.051149 35 C px 353 3.051149 36 C px + + Vector 797 Occ=0.000000D+00 E= 2.828492D+00 Symmetry=ag + MO Center= 6.6D-10, -5.4D-11, -5.3D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.198820 11 N s 764 3.198820 74 N s + 176 -2.734320 20 N s 190 -2.734320 21 N s + 672 -2.734320 64 N s 686 -2.734320 65 N s + 264 2.141478 28 N s 598 2.141478 57 N s + 424 1.324488 42 C s 438 1.324488 43 C s + + Vector 798 Occ=0.000000D+00 E= 2.830556D+00 Symmetry=b3u + MO Center= -1.1D-08, -6.1D-09, -1.5D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.138689 11 N s 764 -3.138689 74 N s + 176 -2.796924 20 N s 190 -2.796924 21 N s + 672 2.796924 64 N s 686 2.796924 65 N s + 264 1.690117 28 N s 598 -1.690117 57 N s + 366 -1.490941 37 N s 380 -1.490941 38 N s + + Vector 799 Occ=0.000000D+00 E= 2.831223D+00 Symmetry=b3g + MO Center= 5.3D-09, 5.8D-12, 2.2D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 0.378624 37 N d 1 387 -0.378624 38 N d 1 + 489 -0.378624 47 N d 1 503 0.378624 48 N d 1 + 343 0.346262 35 C d -1 357 0.346262 36 C d -1 + 515 0.346262 49 C d -1 529 0.346262 50 C d -1 + 345 0.266215 35 C d 1 359 -0.266215 36 C d 1 + + Vector 800 Occ=0.000000D+00 E= 2.835256D+00 Symmetry=b1g + MO Center= -2.1D-09, 5.1D-09, -1.8D-12, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.646141 35 C s 352 -3.646141 36 C s + 510 -3.646141 49 C s 524 3.646141 50 C s + 340 2.667170 35 C py 354 2.667170 36 C py + 512 -2.667170 49 C py 526 -2.667170 50 C py + 278 -1.587544 29 C s 292 1.587544 30 C s + + Vector 801 Occ=0.000000D+00 E= 2.847444D+00 Symmetry=b3u + MO Center= -3.6D-09, -8.6D-10, 2.4D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.733995 16 C s 158 2.733995 17 C s + 704 -2.733995 68 C s 718 -2.733995 69 C s + 204 -2.520781 22 C s 218 -2.520781 23 C s + 644 2.520781 62 C s 658 2.520781 63 C s + 264 2.012353 28 N s 598 -2.012353 57 N s + + Vector 802 Occ=0.000000D+00 E= 2.850007D+00 Symmetry=ag + MO Center= 8.2D-09, -8.5D-11, -4.9D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.821612 16 C s 158 2.821612 17 C s + 704 2.821612 68 C s 718 2.821612 69 C s + 204 -2.780299 22 C s 218 -2.780299 23 C s + 644 -2.780299 62 C s 658 -2.780299 63 C s + 98 -2.096126 11 N s 764 -2.096127 74 N s + + Vector 803 Occ=0.000000D+00 E= 2.857632D+00 Symmetry=b3u + MO Center= 8.2D-10, -1.5D-09, -6.1D-14, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.546212 31 C s 320 1.546212 32 C s + 542 -1.546212 53 C s 556 -1.546212 54 C s + 204 1.521813 22 C s 218 1.521813 23 C s + 644 -1.521813 62 C s 658 -1.521813 63 C s + 98 1.384704 11 N s 764 -1.384704 74 N s + + Vector 804 Occ=0.000000D+00 E= 2.857770D+00 Symmetry=au + MO Center= -5.9D-09, 8.7D-12, 1.8D-12, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 -0.341896 39 C d -1 413 -0.341896 40 C d -1 + 459 0.341896 45 C d -1 473 0.341896 46 C d -1 + 373 0.328758 37 N d 1 387 -0.328758 38 N d 1 + 489 0.328758 47 N d 1 503 -0.328758 48 N d 1 + 343 0.291576 35 C d -1 357 0.291576 36 C d -1 + + Vector 805 Occ=0.000000D+00 E= 2.865554D+00 Symmetry=b2u + MO Center= -1.2D-07, -7.4D-09, 2.5D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.958057 3 C s 24 -3.958057 4 C s + 838 3.958057 81 C s 852 -3.958057 82 C s + 338 2.454336 35 C s 352 -2.454336 36 C s + 510 2.454336 49 C s 524 -2.454336 50 C s + 116 2.083924 14 C s 130 -2.083924 15 C s + + Vector 806 Occ=0.000000D+00 E= 2.868295D+00 Symmetry=b1g + MO Center= 1.1D-07, 3.5D-09, -1.3D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.967935 3 C s 24 -3.967935 4 C s + 838 -3.967935 81 C s 852 3.967935 82 C s + 338 2.210571 35 C s 352 -2.210571 36 C s + 510 -2.210571 49 C s 524 2.210571 50 C s + 116 2.078778 14 C s 130 -2.078778 15 C s + + Vector 807 Occ=0.000000D+00 E= 2.881760D+00 Symmetry=ag + MO Center= 1.9D-11, 2.6D-08, 2.8D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.613377 22 C s 218 1.613377 23 C s + 644 1.613377 62 C s 658 1.613377 63 C s + 144 -1.157759 16 C s 158 -1.157759 17 C s + 704 -1.157759 68 C s 718 -1.157759 69 C s + 232 -1.019844 24 C s 246 -1.019844 25 C s + + Vector 808 Occ=0.000000D+00 E= 2.885509D+00 Symmetry=b3u + MO Center= -1.2D-08, -1.1D-09, 1.4D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.909327 22 C s 218 -1.909327 23 C s + 644 1.909327 62 C s 658 1.909327 63 C s + 144 1.790241 16 C s 158 1.790241 17 C s + 704 -1.790241 68 C s 718 -1.790241 69 C s + 145 0.776895 16 C px 159 0.776895 17 C px + + Vector 809 Occ=0.000000D+00 E= 2.885897D+00 Symmetry=b2u + MO Center= -1.4D-07, -2.0D-08, 2.4D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.636691 16 C s 158 -2.636691 17 C s + 704 2.636691 68 C s 718 -2.636691 69 C s + 204 -2.513122 22 C s 218 2.513122 23 C s + 644 -2.513122 62 C s 658 2.513122 63 C s + 338 -2.085735 35 C s 352 2.085735 36 C s + + Vector 810 Occ=0.000000D+00 E= 2.893662D+00 Symmetry=ag + MO Center= -6.5D-09, 8.7D-10, 1.1D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.014211 16 C s 158 2.014211 17 C s + 704 2.014211 68 C s 718 2.014211 69 C s + 204 -1.591314 22 C s 218 -1.591314 23 C s + 644 -1.591314 62 C s 658 -1.591314 63 C s + 278 1.506848 29 C s 292 1.506848 30 C s + + Vector 811 Occ=0.000000D+00 E= 2.894956D+00 Symmetry=b1g + MO Center= 1.4D-07, -1.6D-09, 2.0D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.448542 16 C s 158 -2.448542 17 C s + 704 -2.448542 68 C s 718 2.448542 69 C s + 204 -2.223003 22 C s 218 2.223003 23 C s + 644 2.223003 62 C s 658 -2.223003 63 C s + 278 2.036493 29 C s 292 -2.036493 30 C s + + Vector 812 Occ=0.000000D+00 E= 2.907239D+00 Symmetry=b3u + MO Center= 2.4D-08, -4.4D-10, 9.6D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.142830 29 C s 292 2.142830 30 C s + 570 -2.142830 55 C s 584 -2.142830 56 C s + 306 -1.813865 31 C s 320 -1.813865 32 C s + 542 1.813865 53 C s 556 1.813865 54 C s + 144 1.478882 16 C s 158 1.478882 17 C s + + Vector 813 Occ=0.000000D+00 E= 2.917588D+00 Symmetry=b1g + MO Center= 6.4D-08, 4.7D-09, -2.9D-14, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.872482 39 C s 408 -2.872482 40 C s + 454 -2.872482 45 C s 468 2.872482 46 C s + 396 2.338180 39 C py 410 2.338180 40 C py + 456 -2.338180 45 C py 470 -2.338180 46 C py + 10 -1.991064 3 C s 24 1.991064 4 C s + + Vector 814 Occ=0.000000D+00 E= 2.926318D+00 Symmetry=ag + MO Center= -1.3D-09, -8.3D-11, -1.6D-12, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 6.301777 42 C s 438 6.301777 43 C s + 394 -3.874015 39 C s 408 -3.874015 40 C s + 454 -3.874015 45 C s 468 -3.874015 46 C s + 426 2.464368 42 C py 440 -2.464368 43 C py + 395 -1.738483 39 C px 409 -1.738483 40 C px + + Vector 815 Occ=0.000000D+00 E= 2.927968D+00 Symmetry=b2u + MO Center= -5.2D-08, 1.8D-09, -1.0D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.151158 3 C s 24 -3.151158 4 C s + 838 3.151158 81 C s 852 -3.151158 82 C s + 42 -2.487809 7 C s 56 2.487809 8 C s + 806 -2.487809 77 C s 820 2.487809 78 C s + 204 1.837397 22 C s 218 -1.837397 23 C s + + Vector 816 Occ=0.000000D+00 E= 2.940875D+00 Symmetry=b2u + MO Center= -5.7D-10, 2.9D-10, 1.9D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.708446 31 C s 320 -2.708446 32 C s + 542 2.708446 53 C s 556 -2.708446 54 C s + 424 -2.685440 42 C s 438 2.685440 43 C s + 338 -2.415196 35 C s 352 2.415196 36 C s + 510 -2.415196 49 C s 524 2.415196 50 C s + + Vector 817 Occ=0.000000D+00 E= 2.943374D+00 Symmetry=b1g + MO Center= 1.1D-09, 1.0D-11, -7.1D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.983100 3 C s 24 -2.983100 4 C s + 838 -2.983100 81 C s 852 2.983100 82 C s + 42 -2.853778 7 C s 56 2.853778 8 C s + 806 2.853778 77 C s 820 -2.853778 78 C s + 232 -2.079640 24 C s 246 2.079640 25 C s + + Vector 818 Occ=0.000000D+00 E= 2.945587D+00 Symmetry=b3u + MO Center= 9.3D-10, -1.2D-09, 1.6D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.063076 9 C s 84 3.063076 10 C s + 778 -3.063076 75 C s 792 -3.063076 76 C s + 42 -2.613148 7 C s 56 -2.613148 8 C s + 806 2.613148 77 C s 820 2.613148 78 C s + 116 -2.471586 14 C s 130 -2.471586 15 C s + + Vector 819 Occ=0.000000D+00 E= 2.945756D+00 Symmetry=ag + MO Center= -7.5D-09, -6.2D-10, 1.9D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.084300 9 C s 84 3.084300 10 C s + 778 3.084300 75 C s 792 3.084300 76 C s + 42 -2.694650 7 C s 56 -2.694650 8 C s + 806 -2.694650 77 C s 820 -2.694650 78 C s + 116 -2.370921 14 C s 130 -2.370921 15 C s + + Vector 820 Occ=0.000000D+00 E= 2.945896D+00 Symmetry=b1g + MO Center= 1.2D-09, 8.3D-11, 5.9D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.367789 35 C s 352 1.367789 36 C s + 510 1.367789 49 C s 524 -1.367789 50 C s + 306 1.299795 31 C s 320 -1.299795 32 C s + 542 -1.299795 53 C s 556 1.299795 54 C s + 100 1.233313 11 N py 766 -1.233313 74 N py + + Vector 821 Occ=0.000000D+00 E= 2.950850D+00 Symmetry=b2u + MO Center= -3.6D-09, -4.0D-10, 1.8D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.496360 42 C s 438 -3.496360 43 C s + 338 2.905312 35 C s 352 -2.905312 36 C s + 510 2.905312 49 C s 524 -2.905312 50 C s + 306 -2.235634 31 C s 320 2.235634 32 C s + 394 -2.241330 39 C s 408 2.241330 40 C s + + Vector 822 Occ=0.000000D+00 E= 2.976013D+00 Symmetry=b2u + MO Center= -5.7D-09, 1.6D-09, -2.6D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.736861 35 C s 352 -3.736861 36 C s + 510 3.736861 49 C s 524 -3.736861 50 C s + 340 3.667299 35 C py 354 3.667299 36 C py + 512 3.667299 49 C py 526 3.667299 50 C py + 394 -3.579675 39 C s 408 3.579675 40 C s + + Vector 823 Occ=0.000000D+00 E= 2.978401D+00 Symmetry=b1g + MO Center= 2.3D-08, 2.6D-10, 5.2D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -2.099637 29 C s 292 2.099637 30 C s + 570 2.099637 55 C s 584 -2.099637 56 C s + 232 2.017030 24 C s 246 -2.017030 25 C s + 616 -2.017030 60 C s 630 2.017030 61 C s + 70 1.784230 9 C s 84 -1.784230 10 C s + + Vector 824 Occ=0.000000D+00 E= 2.983958D+00 Symmetry=b3u + MO Center= 8.4D-11, -1.7D-09, 3.6D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -2.171937 31 C s 320 -2.171937 32 C s + 542 2.171937 53 C s 556 2.171937 54 C s + 98 2.122919 11 N s 764 -2.122919 74 N s + 176 1.712590 20 N s 190 1.712590 21 N s + 672 -1.712590 64 N s 686 -1.712590 65 N s + + Vector 825 Occ=0.000000D+00 E= 2.984943D+00 Symmetry=ag + MO Center= -1.7D-10, -1.6D-10, 3.4D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.192772 11 N s 764 2.192772 74 N s + 204 -1.602662 22 C s 218 -1.602662 23 C s + 644 -1.602662 62 C s 658 -1.602662 63 C s + 176 1.458602 20 N s 190 1.458602 21 N s + 672 1.458602 64 N s 686 1.458602 65 N s + + Vector 826 Occ=0.000000D+00 E= 2.986581D+00 Symmetry=b3u + MO Center= 1.2D-07, 5.8D-09, -1.7D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.451171 28 N s 598 -2.451171 57 N s + 232 -2.226767 24 C s 246 -2.226767 25 C s + 616 2.226767 60 C s 630 2.226767 61 C s + 278 2.202153 29 C s 292 2.202153 30 C s + 570 -2.202153 55 C s 584 -2.202153 56 C s + + Vector 827 Occ=0.000000D+00 E= 2.987071D+00 Symmetry=b2u + MO Center= -2.8D-08, -3.5D-10, -1.4D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -2.715202 24 C s 246 2.715202 25 C s + 616 -2.715202 60 C s 630 2.715202 61 C s + 116 2.665831 14 C s 130 -2.665831 15 C s + 732 2.665831 70 C s 746 -2.665831 71 C s + 338 -2.636414 35 C s 352 2.636414 36 C s + + Vector 828 Occ=0.000000D+00 E= 2.994514D+00 Symmetry=ag + MO Center= -1.2D-07, -2.1D-11, -4.3D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.972216 28 N s 598 2.972216 57 N s + 278 2.774595 29 C s 292 2.774595 30 C s + 570 2.774595 55 C s 584 2.774595 56 C s + 306 -2.623338 31 C s 320 -2.623338 32 C s + 542 -2.623338 53 C s 556 -2.623338 54 C s + + Vector 829 Occ=0.000000D+00 E= 2.998652D+00 Symmetry=b1g + MO Center= 3.6D-10, -9.2D-10, 8.2D-15, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 4.824267 35 C s 352 -4.824267 36 C s + 510 -4.824267 49 C s 524 4.824267 50 C s + 306 -2.532291 31 C s 320 2.532291 32 C s + 542 2.532291 53 C s 556 -2.532291 54 C s + 339 -2.376650 35 C px 353 2.376650 36 C px + + Vector 830 Occ=0.000000D+00 E= 3.019156D+00 Symmetry=b1g + MO Center= 4.2D-08, -3.0D-10, -4.1D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.169628 3 C s 24 -3.169628 4 C s + 838 -3.169628 81 C s 852 3.169628 82 C s + 42 -1.931477 7 C s 56 1.931477 8 C s + 806 1.931477 77 C s 820 -1.931477 78 C s + 176 1.823011 20 N s 190 -1.823011 21 N s + + Vector 831 Occ=0.000000D+00 E= 3.021778D+00 Symmetry=b2u + MO Center= -3.2D-08, 7.1D-10, 9.1D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.857306 3 C s 24 -2.857306 4 C s + 838 2.857306 81 C s 852 -2.857306 82 C s + 394 -1.974137 39 C s 408 1.974137 40 C s + 454 -1.974137 45 C s 468 1.974137 46 C s + 424 1.854257 42 C s 438 -1.854257 43 C s + + Vector 832 Occ=0.000000D+00 E= 3.044706D+00 Symmetry=b3u + MO Center= 4.0D-10, -3.3D-10, 2.2D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.571482 24 C s 246 1.571482 25 C s + 616 -1.571482 60 C s 630 -1.571482 61 C s + 264 -1.473324 28 N s 598 1.473324 57 N s + 144 1.207206 16 C s 158 1.207206 17 C s + 704 -1.207206 68 C s 718 -1.207206 69 C s + + Vector 833 Occ=0.000000D+00 E= 3.084967D+00 Symmetry=ag + MO Center= 7.2D-09, 3.1D-09, -1.0D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.874124 16 C s 158 -1.874124 17 C s + 704 -1.874124 68 C s 718 -1.874124 69 C s + 204 1.795823 22 C s 218 1.795823 23 C s + 644 1.795823 62 C s 658 1.795823 63 C s + 116 1.740919 14 C s 130 1.740919 15 C s + + Vector 834 Occ=0.000000D+00 E= 3.092258D+00 Symmetry=ag + MO Center= -4.9D-09, 8.8D-10, 2.9D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.629644 42 C s 438 1.629644 43 C s + 306 -1.239875 31 C s 320 -1.239875 32 C s + 542 -1.239875 53 C s 556 -1.239875 54 C s + 339 -1.033029 35 C px 353 -1.033029 36 C px + 511 1.033029 49 C px 525 1.033029 50 C px + + Vector 835 Occ=0.000000D+00 E= 3.099796D+00 Symmetry=b3u + MO Center= -1.4D-08, 1.1D-09, 1.8D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.498369 22 C s 218 1.498369 23 C s + 644 -1.498369 62 C s 658 -1.498369 63 C s + 144 -1.482692 16 C s 158 -1.482692 17 C s + 704 1.482692 68 C s 718 1.482692 69 C s + 116 1.400150 14 C s 130 1.400150 15 C s + + Vector 836 Occ=0.000000D+00 E= 3.117665D+00 Symmetry=b2u + MO Center= 2.8D-08, -3.4D-09, -6.8D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.358675 42 C s 438 -3.358675 43 C s + 394 -2.354618 39 C s 408 2.354618 40 C s + 454 -2.354618 45 C s 468 2.354618 46 C s + 338 -1.961321 35 C s 352 1.961321 36 C s + 510 -1.961321 49 C s 524 1.961321 50 C s + + Vector 837 Occ=0.000000D+00 E= 3.125139D+00 Symmetry=b1g + MO Center= -2.2D-08, -4.6D-09, -9.0D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 2.529759 35 C s 352 -2.529759 36 C s + 510 -2.529759 49 C s 524 2.529759 50 C s + 306 -1.687407 31 C s 320 1.687407 32 C s + 396 -1.688584 39 C py 410 -1.688584 40 C py + 456 1.688584 45 C py 470 1.688584 46 C py + + Vector 838 Occ=0.000000D+00 E= 3.136769D+00 Symmetry=ag + MO Center= 1.5D-08, 2.8D-09, -7.8D-14, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.369104 29 C s 292 1.369104 30 C s + 570 1.369104 55 C s 584 1.369104 56 C s + 338 1.201884 35 C s 352 1.201884 36 C s + 510 1.201884 49 C s 524 1.201884 50 C s + 306 -1.179048 31 C s 320 -1.179048 32 C s + + Vector 839 Occ=0.000000D+00 E= 3.143640D+00 Symmetry=b3u + MO Center= -1.2D-08, 3.1D-09, -2.8D-14, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.487818 29 C s 292 1.487818 30 C s + 570 -1.487818 55 C s 584 -1.487818 56 C s + 306 -1.256219 31 C s 320 -1.256219 32 C s + 542 1.256219 53 C s 556 1.256219 54 C s + 338 1.052910 35 C s 352 1.052910 36 C s + + Vector 840 Occ=0.000000D+00 E= 3.143667D+00 Symmetry=b2u + MO Center= 2.9D-09, -5.0D-09, -8.0D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.899832 42 C s 438 -2.899832 43 C s + 70 -2.035232 9 C s 84 2.035232 10 C s + 778 -2.035232 75 C s 792 2.035232 76 C s + 394 -1.943938 39 C s 408 1.943938 40 C s + 454 -1.943938 45 C s 468 1.943938 46 C s + + Vector 841 Occ=0.000000D+00 E= 3.146510D+00 Symmetry=b1g + MO Center= 1.9D-08, -8.9D-09, -2.2D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.863881 9 C s 84 -1.863881 10 C s + 778 -1.863881 75 C s 792 1.863881 76 C s + 42 -1.232025 7 C s 56 1.232025 8 C s + 806 1.232025 77 C s 820 -1.232025 78 C s + 204 1.211704 22 C s 218 -1.211704 23 C s + + Vector 842 Occ=0.000000D+00 E= 3.159175D+00 Symmetry=b2u + MO Center= -8.5D-09, 4.2D-10, -2.2D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.584824 42 C s 438 -5.584824 43 C s + 394 -4.259825 39 C s 408 4.259825 40 C s + 454 -4.259825 45 C s 468 4.259825 46 C s + 338 -2.690752 35 C s 352 2.690752 36 C s + 510 -2.690752 49 C s 524 2.690752 50 C s + + Vector 843 Occ=0.000000D+00 E= 3.171185D+00 Symmetry=b1g + MO Center= -2.1D-08, -1.5D-10, -1.3D-16, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.737236 35 C s 352 -3.737236 36 C s + 510 -3.737236 49 C s 524 3.737236 50 C s + 339 -3.086581 35 C px 353 3.086581 36 C px + 511 -3.086581 49 C px 525 3.086581 50 C px + 306 -2.736812 31 C s 320 2.736812 32 C s + + Vector 844 Occ=0.000000D+00 E= 3.185554D+00 Symmetry=b2u + MO Center= -4.6D-09, 6.3D-11, -4.2D-14, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 5.651880 39 C s 408 -5.651880 40 C s + 454 5.651880 45 C s 468 -5.651880 46 C s + 424 -5.450214 42 C s 438 5.450214 43 C s + 426 -2.894343 42 C py 440 -2.894343 43 C py + 338 2.751339 35 C s 352 -2.751339 36 C s + + Vector 845 Occ=0.000000D+00 E= 3.191641D+00 Symmetry=b1g + MO Center= -6.6D-10, -1.2D-09, -1.5D-14, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 2.585382 35 C py 354 2.585382 36 C py + 396 -2.584836 39 C py 410 -2.584836 40 C py + 456 2.584836 45 C py 470 2.584836 46 C py + 512 -2.585382 49 C py 526 -2.585382 50 C py + 338 2.555649 35 C s 352 -2.555649 36 C s + + Vector 846 Occ=0.000000D+00 E= 3.214945D+00 Symmetry=ag + MO Center= 6.7D-08, 1.7D-09, -6.9D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.897427 9 C s 84 0.897427 10 C s + 778 0.897427 75 C s 792 0.897427 76 C s + 116 -0.692783 14 C s 130 -0.692783 15 C s + 732 -0.692783 70 C s 746 -0.692783 71 C s + 278 -0.634255 29 C s 292 -0.634255 30 C s + + Vector 847 Occ=0.000000D+00 E= 3.217406D+00 Symmetry=b3u + MO Center= -6.7D-08, 6.6D-09, -4.2D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.880080 9 C s 84 0.880080 10 C s + 778 -0.880080 75 C s 792 -0.880080 76 C s + 116 -0.703717 14 C s 130 -0.703717 15 C s + 732 0.703717 70 C s 746 0.703717 71 C s + 117 0.591147 14 C px 131 0.591147 15 C px + + Vector 848 Occ=0.000000D+00 E= 3.247265D+00 Symmetry=b2u + MO Center= 1.6D-08, -1.5D-09, 6.3D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.149566 31 C s 320 -2.149566 32 C s + 542 2.149566 53 C s 556 -2.149566 54 C s + 424 -1.897590 42 C s 438 1.897590 43 C s + 278 -1.401216 29 C s 292 1.401216 30 C s + 570 -1.401216 55 C s 584 1.401216 56 C s + + Vector 849 Occ=0.000000D+00 E= 3.274829D+00 Symmetry=b1g + MO Center= -3.4D-09, -1.4D-09, 3.7D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.565063 39 C py 410 1.565063 40 C py + 456 -1.565063 45 C py 470 -1.565063 46 C py + 340 -1.284614 35 C py 354 -1.284614 36 C py + 512 1.284614 49 C py 526 1.284614 50 C py + 278 1.250800 29 C s 292 -1.250800 30 C s + + Vector 850 Occ=0.000000D+00 E= 3.289339D+00 Symmetry=ag + MO Center= 2.4D-07, -2.1D-10, -9.4D-14, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -0.931987 31 C s 320 -0.931987 32 C s + 542 -0.931987 53 C s 556 -0.931987 54 C s + 338 0.920529 35 C s 352 0.920529 36 C s + 510 0.920529 49 C s 524 0.920529 50 C s + 232 0.877498 24 C s 246 0.877498 25 C s + + Vector 851 Occ=0.000000D+00 E= 3.293461D+00 Symmetry=b3u + MO Center= -2.4D-07, 1.6D-09, 4.3D-15, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.872004 24 C s 246 0.872004 25 C s + 616 -0.872004 60 C s 630 -0.872004 61 C s + 338 0.835839 35 C s 352 0.835839 36 C s + 510 -0.835839 49 C s 524 -0.835839 50 C s + 306 -0.808964 31 C s 320 -0.808964 32 C s + + Vector 852 Occ=0.000000D+00 E= 3.329923D+00 Symmetry=b2u + MO Center= -3.3D-08, -9.9D-10, 6.2D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.447389 31 C s 320 -1.447389 32 C s + 542 1.447389 53 C s 556 -1.447389 54 C s + 234 1.220862 24 C py 248 1.220862 25 C py + 424 -1.225869 42 C s 438 1.225869 43 C s + 618 1.220862 60 C py 632 1.220862 61 C py + + Vector 853 Occ=0.000000D+00 E= 3.359091D+00 Symmetry=b1g + MO Center= 2.3D-08, -4.7D-10, 8.1D-14, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.559310 29 C s 292 -1.559310 30 C s + 570 -1.559310 55 C s 584 1.559310 56 C s + 340 -1.402408 35 C py 354 -1.402408 36 C py + 512 1.402408 49 C py 526 1.402408 50 C py + 396 1.306130 39 C py 410 1.306130 40 C py + + Vector 854 Occ=0.000000D+00 E= 3.409106D+00 Symmetry=b2u + MO Center= -6.0D-10, 4.1D-10, 2.4D-14, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.578332 35 C s 352 -1.578332 36 C s + 510 1.578332 49 C s 524 -1.578332 50 C s + 307 -1.377612 31 C px 321 1.377612 32 C px + 543 1.377612 53 C px 557 -1.377612 54 C px + 266 1.030611 28 N py 600 1.030611 57 N py + + Vector 855 Occ=0.000000D+00 E= 3.443367D+00 Symmetry=ag + MO Center= -5.7D-11, -1.2D-10, 1.9D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.126327 29 C s 292 1.126327 30 C s + 570 1.126327 55 C s 584 1.126327 56 C s + 306 -0.847654 31 C s 320 -0.847654 32 C s + 542 -0.847654 53 C s 556 -0.847654 54 C s + 232 -0.829573 24 C s 246 -0.829573 25 C s + + Vector 856 Occ=0.000000D+00 E= 3.443636D+00 Symmetry=b3u + MO Center= 8.9D-11, -2.2D-10, 9.3D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.124511 29 C s 292 1.124511 30 C s + 570 -1.124511 55 C s 584 -1.124511 56 C s + 232 -0.836343 24 C s 246 -0.836343 25 C s + 616 0.836343 60 C s 630 0.836343 61 C s + 306 -0.823779 31 C s 320 -0.823779 32 C s + + Vector 857 Occ=0.000000D+00 E= 3.445871D+00 Symmetry=b1g + MO Center= -1.6D-09, 8.9D-10, 3.9D-14, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.470304 9 C s 84 -1.470304 10 C s + 778 -1.470304 75 C s 792 1.470304 76 C s + 43 -1.298878 7 C px 57 1.298878 8 C px + 807 -1.298878 77 C px 821 1.298878 78 C px + 100 -1.169810 11 N py 766 1.169810 74 N py + + Vector 858 Occ=0.000000D+00 E= 3.458842D+00 Symmetry=ag + MO Center= 5.0D-10, 5.2D-11, 6.7D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.125693 14 C py 132 -1.125693 15 C py + 734 1.125693 70 C py 748 -1.125693 71 C py + 177 1.094314 20 N px 191 1.094314 21 N px + 234 -1.091232 24 C py 248 1.091232 25 C py + 618 -1.091232 60 C py 632 1.091232 61 C py + + Vector 859 Occ=0.000000D+00 E= 3.458961D+00 Symmetry=b3u + MO Center= 6.4D-10, -3.2D-10, 6.8D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.122895 14 C py 132 -1.122895 15 C py + 734 -1.122895 70 C py 748 1.122895 71 C py + 177 1.092620 20 N px 191 1.092620 21 N px + 673 1.092620 64 N px 687 1.092620 65 N px + 234 -1.081821 24 C py 248 1.081821 25 C py + + Vector 860 Occ=0.000000D+00 E= 3.472174D+00 Symmetry=b2u + MO Center= 9.3D-09, 4.1D-10, 9.7D-14, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.514446 9 C s 84 -1.514446 10 C s + 778 1.514446 75 C s 792 -1.514446 76 C s + 43 -1.274033 7 C px 57 1.274033 8 C px + 807 1.274033 77 C px 821 -1.274033 78 C px + 100 -1.101008 11 N py 766 -1.101008 74 N py + + Vector 861 Occ=0.000000D+00 E= 3.510770D+00 Symmetry=b1g + MO Center= -7.4D-09, 2.1D-10, 2.6D-14, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 -1.592549 39 C py 410 -1.592549 40 C py + 456 1.592549 45 C py 470 1.592549 46 C py + 307 1.552505 31 C px 321 -1.552505 32 C px + 543 1.552505 53 C px 557 -1.552505 54 C px + 266 -1.253464 28 N py 600 1.253464 57 N py + + Vector 862 Occ=0.000000D+00 E= 3.558116D+00 Symmetry=b2u + MO Center= 2.0D-09, 1.4D-10, 7.5D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.606030 39 C s 408 -1.606030 40 C s + 454 1.606030 45 C s 468 -1.606030 46 C s + 424 -1.573820 42 C s 438 1.573820 43 C s + 339 1.419918 35 C px 353 -1.419918 36 C px + 511 -1.419918 49 C px 525 1.419918 50 C px + + Vector 863 Occ=0.000000D+00 E= 3.623802D+00 Symmetry=b2u + MO Center= 4.6D-09, 5.5D-12, 6.3D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.536017 39 C py 410 1.536017 40 C py + 456 1.536017 45 C py 470 1.536017 46 C py + 307 -1.270906 31 C px 321 1.270906 32 C px + 543 1.270906 53 C px 557 -1.270906 54 C px + 340 -1.244505 35 C py 354 -1.244505 36 C py + + Vector 864 Occ=0.000000D+00 E= 3.652521D+00 Symmetry=b1g + MO Center= -6.9D-09, 7.5D-11, 3.8D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.093231 35 C s 352 1.093231 36 C s + 510 1.093231 49 C s 524 -1.093231 50 C s + 307 1.070301 31 C px 321 -1.070301 32 C px + 543 1.070301 53 C px 557 -1.070301 54 C px + 278 0.994284 29 C s 292 -0.994284 30 C s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 14339.845545355545 0.000000000000 0.000000000000 + 0.000000000000 145931.325740887638 0.000000000000 + 0.000000000000 0.000000000000 160271.171286243130 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -193.000000 -193.000000 386.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -145.351327 -38269.413556 -38269.413556 76393.475784 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -185.725237 -3955.625174 -3955.625174 7725.525112 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -250.843262 -125.421631 -125.421631 0.000000 + + int_init: cando_txs set to always be F + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting + + + General Information + ------------------- + No. of orbitals : 1728 + Alpha orbitals : 864 + Beta orbitals : 864 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 864 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 386 + Alpha electrons : 193 + Beta electrons : 193 + No. of roots : 5 + Max subspacesize : 5000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 757.764 angstrom**3 + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + + Memory Information + ------------------ + Available GA space size is 5706717262 doubles + Available MA space size is 228427356 doubles + Length of a trial vector is 129503 + Estimated peak GA usage is 2624200854 doubles + Estimated peak MA usage is 18000 doubles + + 5 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 193 194 b2u -0.256 -0.056 5.442 + 2 1 192 194 b1g -0.263 -0.056 5.642 + 3 1 191 194 b3u -0.266 -0.056 5.727 + 4 1 190 194 ag -0.266 -0.056 5.738 + 5 1 193 195 b1g -0.256 -0.044 5.765 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 5 0 0.22E+00 0.10+100 124.0 + 2 15 0 0.13E+00 0.40E-01 300.0 + 3 25 0 0.88E-01 0.15E-01 301.4 + 4 35 0 0.58E-01 0.82E-02 302.1 + 5 45 0 0.45E-01 0.59E-02 301.9 + 6 55 0 0.26E-01 0.25E-02 302.1 + 7 65 0 0.15E-01 0.65E-03 301.9 + 8 75 0 0.80E-02 0.23E-03 302.1 + 9 84 1 0.20E-02 0.37E-04 134.7 + 10 92 1 0.78E-03 0.33E-05 130.6 + 11 98 3 0.29E-03 0.54E-06 125.5 + 12 101 4 0.12E-03 0.82E-07 115.7 + 13 102 5 0.64E-04 0.73E-08 110.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2419.325960175820 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.072163078 a.u. 1.9637 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.93906 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0424234932 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0424234932 + + sigma_e = 8.3313 Angstrom + sigma_h = 8.3779 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.7095 Angstrom + d_CD1 = 0.0466 Angstrom + d_CD2 = -8.3546 Angstrom + d_CD3 = 4.7095 Angstrom + Pearson C.C. = 0.8411 + + Occ. 174 b2g --- Virt. 200 au -0.06247 X + Occ. 175 b3g --- Virt. 204 b1u 0.05775 X + Occ. 176 b1u --- Virt. 201 b3g -0.07029 X + Occ. 177 au --- Virt. 205 b2g 0.06300 X + Occ. 189 b3g --- Virt. 198 b1u 0.08181 X + Occ. 190 b1u --- Virt. 197 b3g -0.42889 X + Occ. 190 b1u --- Virt. 197 b3g -0.12528 Y + Occ. 191 b2g --- Virt. 196 au -0.44945 X + Occ. 191 b2g --- Virt. 196 au -0.12520 Y + Occ. 191 b2g --- Virt. 200 au -0.05001 X + Occ. 191 b2g --- Virt. 202 au -0.05056 X + Occ. 192 au --- Virt. 195 b2g -0.52196 X + Occ. 192 au --- Virt. 195 b2g -0.10359 Y + Occ. 193 b3g --- Virt. 194 b1u -0.54441 X + Occ. 193 b3g --- Virt. 194 b1u -0.08071 Y + Occ. 193 b3g --- Virt. 198 b1u 0.23603 X + Occ. 193 b3g --- Virt. 198 b1u 0.06542 Y + ---------------------------------------------------------------------------- + Root 2 singlet b1g 0.072625296 a.u. 1.9762 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 12.17688 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000003025 + Magnetic Dipole 0.0000027528 + Total Oscillator Strength 0.0000030552 + + sigma_e = 8.3794 Angstrom + sigma_h = 8.4047 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.6606 Angstrom + d_CD1 = 0.0253 Angstrom + d_CD2 = -8.3920 Angstrom + d_CD3 = 4.6606 Angstrom + Pearson C.C. = 0.8458 + + Occ. 174 b2g --- Virt. 201 b3g -0.07247 X + Occ. 175 b3g --- Virt. 205 b2g 0.05817 X + Occ. 176 b1u --- Virt. 200 au -0.05827 X + Occ. 177 au --- Virt. 204 b1u 0.06324 X + Occ. 189 b3g --- Virt. 195 b2g -0.08125 X + Occ. 190 b1u --- Virt. 196 au -0.45303 X + Occ. 190 b1u --- Virt. 196 au -0.12500 Y + Occ. 190 b1u --- Virt. 200 au -0.05238 X + Occ. 190 b1u --- Virt. 202 au -0.05232 X + Occ. 191 b2g --- Virt. 197 b3g -0.43448 X + Occ. 191 b2g --- Virt. 197 b3g -0.12541 Y + Occ. 192 au --- Virt. 194 b1u -0.49883 X + Occ. 192 au --- Virt. 194 b1u -0.08245 Y + Occ. 192 au --- Virt. 198 b1u 0.25397 X + Occ. 192 au --- Virt. 198 b1u 0.06665 Y + Occ. 193 b3g --- Virt. 195 b2g -0.55009 X + Occ. 193 b3g --- Virt. 195 b2g -0.10332 Y + ---------------------------------------------------------------------------- + Root 3 singlet b3u 0.084338077 a.u. 2.2950 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.61278 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0211126880 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0211126880 + + sigma_e = 8.3315 Angstrom + sigma_h = 8.3569 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.8206 Angstrom + d_CD1 = 0.0254 Angstrom + d_CD2 = -8.3442 Angstrom + d_CD3 = 4.8206 Angstrom + Pearson C.C. = 0.8331 + + Occ. 177 au --- Virt. 201 b3g 0.06588 X + Occ. 189 b3g --- Virt. 196 au 0.05776 X + Occ. 189 b3g --- Virt. 200 au 0.06406 X + Occ. 190 b1u --- Virt. 195 b2g -0.48691 X + Occ. 190 b1u --- Virt. 195 b2g -0.07452 Y + Occ. 191 b2g --- Virt. 194 b1u -0.46879 X + Occ. 191 b2g --- Virt. 194 b1u -0.05903 Y + Occ. 191 b2g --- Virt. 198 b1u 0.23030 X + Occ. 192 au --- Virt. 197 b3g 0.45983 X + Occ. 192 au --- Virt. 197 b3g 0.09268 Y + Occ. 193 b3g --- Virt. 196 au 0.52444 X + Occ. 193 b3g --- Virt. 196 au 0.09195 Y + ---------------------------------------------------------------------------- + Root 4 singlet ag 0.085012159 a.u. 2.3133 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 1.99899 XY -0.00000 XZ -0.00000 + Transition Moments YY -1.23012 YZ -0.00000 ZZ 0.00756 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000087 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000087 + + sigma_e = 8.3724 Angstrom + sigma_h = 8.3860 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.7655 Angstrom + d_CD1 = 0.0136 Angstrom + d_CD2 = -8.3792 Angstrom + d_CD3 = 4.7655 Angstrom + Pearson C.C. = 0.8383 + + Occ. 174 b2g --- Virt. 205 b2g -0.05074 X + Occ. 175 b3g --- Virt. 201 b3g -0.06090 X + Occ. 177 au --- Virt. 200 au -0.06110 X + Occ. 189 b3g --- Virt. 197 b3g -0.08605 X + Occ. 190 b1u --- Virt. 194 b1u 0.48219 X + Occ. 190 b1u --- Virt. 194 b1u 0.05621 Y + Occ. 190 b1u --- Virt. 198 b1u -0.23618 X + Occ. 191 b2g --- Virt. 195 b2g 0.50574 X + Occ. 191 b2g --- Virt. 195 b2g 0.07289 Y + Occ. 192 au --- Virt. 196 au -0.48238 X + Occ. 192 au --- Virt. 196 au -0.09290 Y + Occ. 193 b3g --- Virt. 197 b3g -0.46418 X + Occ. 193 b3g --- Virt. 197 b3g -0.08973 Y + ---------------------------------------------------------------------------- + Root 5 singlet b2u 0.113642594 a.u. 3.0924 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 1.35867 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.1398548788 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1398548788 + + sigma_e = 4.7066 Angstrom + sigma_h = 6.8173 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 6.3627 Angstrom + d_CD1 = 2.1107 Angstrom + d_CD2 = -5.7619 Angstrom + d_CD3 = 6.3627 Angstrom + Pearson C.C. = 0.4386 + + Occ. 177 au --- Virt. 199 b2g -0.07483 X + Occ. 188 b2g --- Virt. 196 au 0.09805 X + Occ. 188 b2g --- Virt. 200 au -0.08392 X + Occ. 189 b3g --- Virt. 194 b1u -0.27693 X + Occ. 189 b3g --- Virt. 198 b1u -0.18333 X + Occ. 190 b1u --- Virt. 197 b3g -0.24231 X + Occ. 191 b2g --- Virt. 196 au -0.25102 X + Occ. 192 au --- Virt. 195 b2g -0.05306 Y + Occ. 192 au --- Virt. 199 b2g 0.22008 X + Occ. 193 b3g --- Virt. 194 b1u 0.63518 X + Occ. 193 b3g --- Virt. 194 b1u -0.05151 Y + Occ. 193 b3g --- Virt. 198 b1u 0.52741 X + + Target root = 1 + Target symmetry = none + Ground state energy = -2419.325960175820 + Excitation energy = 0.072163077667 + Excited state energy = -2419.253797098153 + + stored tddft:energy -2419.2537970981530 + fn_civecs: ./p2ta-vem-ri.civecs_singlet + open iostat 0 + + CI vectors are stored in ./p2ta-vem-ri.civecs_singlet + + + NWChem TDDFT Gradient Module + ---------------------------- + + + int_init: cando_txs set to always be F + int_init: cando_txs set to always be F + ./p2ta-vem-ri.civecs_singlet + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 757.764 angstrom**3 + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting + + + Calculated gradients of: + Number of Singlet roots 1 + Singlet roots 1 + + Start at time cpu: 3176.8s wall: 3176.8s + + nroot: 1 +TDDFT Energy Check( 1) = 0.07216307765954 + + +Iterative solution of linear equations + No. of variables 129503 + No. of equations 1 + Maximum subspace 40 + Iterations 250 + Convergence 1.0D-05 + Start time 3716.6 + + + iter nsub residual time + ---- ------ -------- --------- + 1 1 4.14D-03 3825.4 + 2 2 1.87D-03 3935.2 + 3 3 1.48D-03 4044.6 + 4 4 1.17D-03 4154.2 + 5 5 5.01D-04 4264.7 + 6 6 3.11D-04 4374.6 + 7 7 1.23D-04 4485.4 + 8 8 3.35D-05 4595.3 + 9 9 1.58D-05 4704.3 + 10 10 5.58D-06 4812.9 + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 0.000000 + 1 0 1 0 -0.000000 + 1 0 0 1 -0.000000 + + 2 2 0 0 -140.312247 + 2 1 1 0 0.000000 + 2 1 0 1 0.000000 + 2 0 2 0 -187.131125 + 2 0 1 1 -0.000000 + 2 0 0 2 -250.779362 + + + No. of electrons (tr(P*S)): 0.3860000E+03 + + + COSMO-VEM solvation results + --------------------------- + Reference for the VEM model: + Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; + Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 + + excitation spectrum data: GS = initial state, ES = final state + iteration #1 + (1) GS equilibrium total free energy = -2419.3248721878 + (2) GS polarization free energy = -0.0459728374 ( -1.2510 eV) + (3) GSRF ES total free energy = -2419.2527091102 + (4) GSRF ES polarization free energy = -0.0452703373 ( -1.2319 eV) + (5) GSRF excitation energy (3) - (1) = 0.0721630777 ( 1.9637 eV) + (6) cGSRF ES total free energy = -2419.2527366657 + (7) cGSRF ES polarization free energy = -0.0452978928 ( -1.2326 eV) + (8) fast polarization component of (7) = -0.0232475375 ( -0.6326 eV) + (9) 1/2 * delV * delQdyn term = -0.0000275555 ( -0.0007 eV) + (10) cGSRF excitation energy (6) - (1) = 0.0721355222 ( 1.9629 eV) + + TDDFT Gradient time cpu: 2163.7s wall: 2163.7s + + NWChem DFT Module + ----------------- + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting + + + int_init: cando_txs set to always be F + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G* 2 2 2s + C 6-31G* 6 14 3s2p1d + N 6-31G* 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 165 + au 55 + b1g 151 + b1u 61 + b2g 59 + b2u 157 + b3g 57 + b3u 159 + + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 46.83 + screen = (eps-1)/(eps ) = 0.97864 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 757.764 angstrom**3 + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 1.000 1.200 + 2 1.000 1.200 + 3 6.000 1.850 + 4 6.000 1.850 + 5 1.000 1.200 + 6 1.000 1.200 + 7 6.000 1.850 + 8 6.000 1.850 + 9 6.000 1.850 + 10 6.000 1.850 + 11 7.000 1.890 + 12 1.000 1.200 + 13 1.000 1.200 + 14 6.000 1.850 + 15 6.000 1.850 + 16 6.000 1.850 + 17 6.000 1.850 + 18 1.000 1.200 + 19 1.000 1.200 + 20 7.000 1.890 + 21 7.000 1.890 + 22 6.000 1.850 + 23 6.000 1.850 + 24 6.000 1.850 + 25 6.000 1.850 + 26 1.000 1.200 + 27 1.000 1.200 + 28 7.000 1.890 + 29 6.000 1.850 + 30 6.000 1.850 + 31 6.000 1.850 + 32 6.000 1.850 + 33 1.000 1.200 + 34 1.000 1.200 + 35 6.000 1.850 + 36 6.000 1.850 + 37 7.000 1.890 + 38 7.000 1.890 + 39 6.000 1.850 + 40 6.000 1.850 + 41 1.000 1.200 + 42 6.000 1.850 + 43 6.000 1.850 + 44 1.000 1.200 + 45 6.000 1.850 + 46 6.000 1.850 + 47 7.000 1.890 + 48 7.000 1.890 + 49 6.000 1.850 + 50 6.000 1.850 + 51 1.000 1.200 + 52 1.000 1.200 + 53 6.000 1.850 + 54 6.000 1.850 + 55 6.000 1.850 + 56 6.000 1.850 + 57 7.000 1.890 + 58 1.000 1.200 + 59 1.000 1.200 + 60 6.000 1.850 + 61 6.000 1.850 + 62 6.000 1.850 + 63 6.000 1.850 + 64 7.000 1.890 + 65 7.000 1.890 + 66 1.000 1.200 + 67 1.000 1.200 + 68 6.000 1.850 + 69 6.000 1.850 + 70 6.000 1.850 + 71 6.000 1.850 + 72 1.000 1.200 + 73 1.000 1.200 + 74 7.000 1.890 + 75 6.000 1.850 + 76 6.000 1.850 + 77 6.000 1.850 + 78 6.000 1.850 + 79 1.000 1.200 + 80 1.000 1.200 + 81 6.000 1.850 + 82 6.000 1.850 + 83 1.000 1.200 + 84 1.000 1.200 + ...... end of -cosmo- initialization ...... + + + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 84 + No. of electrons : 386 + Alpha electrons : 193 + Beta electrons : 193 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 864 + number of shells: 400 + A Charge density fitting basis will be used. + CD basis - number of functions: 3128 + number of shells: 1000 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 14.0 434 + C 0.70 49 14.0 434 + N 0.65 49 14.0 434 + Grid pruning is: on + Number of quadrature shells: 4012 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 b1g 2 b2u 3 b3u 4 ag 5 b1g + 6 b2u 7 b3u 8 ag 9 ag 10 b3u + 11 ag 12 b3u 13 ag 14 b3u 15 b2u + 16 b1g 17 b3u 18 ag 19 b2u 20 b1g + 21 b1g 22 b2u 23 b3u 24 ag 25 b2u + 26 b1g 27 ag 28 b3u 29 b3u 30 ag + 31 b1g 32 b2u 33 ag 34 b3u 35 b2u + 36 b1g 37 b2u 38 b1g 39 ag 40 b3u + 41 b2u 42 ag 43 b1g 44 b2u 45 b3u + 46 ag 47 b1g 48 b2u 49 b3u 50 ag + 51 b2u 52 b1g 53 b3u 54 ag 55 ag + 56 b3u 57 b1g 58 b2u 59 ag 60 b3u + 61 ag 62 b3u 63 b2u 64 b1g 65 ag + 66 b3u 67 ag 68 b3u 69 b2u 70 b1g + 71 ag 72 b2u 73 b1g 74 b3u 75 ag + 76 b2u 77 b1g 78 b3u 79 ag 80 b2u + 81 b1g 82 b3u 83 b2u 84 ag 85 b3u + 86 ag 87 b3u 88 b1g 89 b2u 90 ag + 91 b1g 92 b3u 93 ag 94 b3u 95 b2u + 96 b1g 97 ag 98 ag 99 b3u 100 b2u + 101 b1g 102 b2u 103 b3u 104 b1g 105 ag + 106 b3u 107 b2u 108 b1g 109 ag 110 b2u + 111 ag 112 b1g 113 b2u 114 b3u 115 b1g + 116 ag 117 b3u 118 b3u 119 ag 120 b2u + 121 b1g 122 b3u 123 b1u 124 ag 125 b2g + 126 b2u 127 b3u 128 ag 129 b1u 130 b2g + 131 b3g 132 au 133 b3u 134 b1g 135 b2u + 136 b2u 137 b1g 138 b2u 139 ag 140 b3u + 141 b1u 142 ag 143 b1g 144 b3u 145 b2g + 146 b2u 147 b1u 148 b1g 149 ag 150 b3u + 151 b2u 152 ag 153 b3u 154 b2g 155 ag + 156 b1g 157 b3g 158 b2u 159 b3u 160 ag + 161 b1g 162 b2u 163 b1g 164 au 165 b1g + 166 b2u 167 b3g 168 b1g 169 au 170 b2u + 171 b1u 172 ag 173 b3u 174 b2g 175 b3g + 176 b1u 177 au 178 b3u 179 ag 180 b2g + 181 b1u 182 b3g 183 au 184 b3u 185 ag + 186 b2g 187 b1u 188 b2g 189 b3g 190 b1u + 191 b2g 192 au 193 b3g 194 b1u 195 b2g + 196 au 197 b3g 198 b1u 199 b2g 200 au + 201 b3g 202 au 203 b1u + + Time after variat. SCF: 5342.8 + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 2335039488. + This is reduced with Schwarz screening to: 385785624. + Incore requires a per proc buffer size of: 5936945. + Minimum dble words available (all nodes) is: 228416340 + This is reduced (for later use) to: 227187639 + proc 0 Suggested buffer size is: 5936945 + Max Suggested buffer size is: 7641705 + no. integral batches is: 1000 + + Incore memory use for 3-center 2e- integrals is turned off. + Time prior to 1st pass: 5342.8 + + Grid_pts file = /big_scratch/p2ta-vem-ri.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 10 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.62 85618673 + Stack Space remaining (MW): 142.67 142674716 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0 1 -2419.3257769256 -9.00D+03 2.05D-11 5360.2 + d= 0,ls=0.0 2 -2419.3257769256 2.73D-11 3.62D-11 5377.5 + + + Total DFT energy = -2419.325776925551 + One electron energy = -16395.939635543964 + Coulomb energy = 7726.616334741548 + Exchange-Corr. energy = -336.435270337992 + Nuclear repulsion energy = 6581.279899957251 + + COSMO energy = 5.152894257608 + + Numeric. integr. density = 386.000131807880 + + Total iterative time = 34.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 45.0 45.0 + au 6.0 6.0 + b1g 36.0 36.0 + b1u 9.0 9.0 + b2g 9.0 9.0 + b2u 38.0 38.0 + b3g 7.0 7.0 + b3u 43.0 43.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.423274D+01 Symmetry=b1g + MO Center= 1.3D-15, 1.0D-16, -3.1D-48, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 -0.497626 21 N s + 667 -0.497626 64 N s 681 0.497626 65 N s + 176 -0.025905 20 N s 190 0.025905 21 N s + 672 0.025905 64 N s 686 -0.025905 65 N s + + Vector 2 Occ=2.000000D+00 E=-1.423274D+01 Symmetry=b2u + MO Center= -1.8D-15, 3.9D-17, 1.3D-32, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 -0.497626 21 N s + 667 0.497626 64 N s 681 -0.497626 65 N s + 176 -0.025903 20 N s 190 0.025903 21 N s + 672 -0.025903 64 N s 686 0.025903 65 N s + + Vector 3 Occ=2.000000D+00 E=-1.423273D+01 Symmetry=b3u + MO Center= -2.2D-15, 2.0D-16, -3.0D-48, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 0.497626 21 N s + 667 -0.497626 64 N s 681 -0.497626 65 N s + 176 -0.026076 20 N s 190 -0.026076 21 N s + 672 0.026076 64 N s 686 0.026076 65 N s + + Vector 4 Occ=2.000000D+00 E=-1.423273D+01 Symmetry=ag + MO Center= 3.1D-15, 3.2D-16, -3.7D-48, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 0.497626 21 N s + 667 0.497626 64 N s 681 0.497626 65 N s + 176 -0.026065 20 N s 190 -0.026065 21 N s + 672 -0.026065 64 N s 686 -0.026065 65 N s + + Vector 5 Occ=2.000000D+00 E=-1.421918D+01 Symmetry=b1g + MO Center= 3.4D-16, -1.2D-16, 1.4D-49, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497766 37 N s 375 -0.497766 38 N s + 477 -0.497766 47 N s 491 0.497766 48 N s + 366 -0.039266 37 N s 380 0.039266 38 N s + 482 0.039266 47 N s 496 -0.039266 48 N s + + Vector 6 Occ=2.000000D+00 E=-1.421918D+01 Symmetry=b2u + MO Center= 2.1D-16, -1.2D-16, 3.5D-49, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497749 37 N s 375 -0.497749 38 N s + 477 0.497749 47 N s 491 -0.497749 48 N s + 366 -0.038567 37 N s 380 0.038567 38 N s + 482 -0.038567 47 N s 496 0.038567 48 N s + + Vector 7 Occ=2.000000D+00 E=-1.421909D+01 Symmetry=b3u + MO Center= 1.3D-16, -5.7D-17, 9.2D-34, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497659 37 N s 375 0.497659 38 N s + 477 -0.497659 47 N s 491 -0.497659 48 N s + 366 -0.025624 37 N s 380 -0.025624 38 N s + 482 0.025624 47 N s 496 0.025624 48 N s + + Vector 8 Occ=2.000000D+00 E=-1.421908D+01 Symmetry=ag + MO Center= -8.5D-16, -1.6D-16, -6.0D-51, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497623 37 N s 375 0.497623 38 N s + 477 0.497623 47 N s 491 0.497623 48 N s + + Vector 9 Occ=2.000000D+00 E=-1.419587D+01 Symmetry=ag + MO Center= -2.6D-15, -2.9D-20, -3.0D-33, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 259 0.703824 28 N s 593 0.703824 57 N s + 264 -0.039574 28 N s 598 -0.039574 57 N s + 260 0.027332 28 N s 594 0.027332 57 N s + + Vector 10 Occ=2.000000D+00 E=-1.419587D+01 Symmetry=b3u + MO Center= 2.2D-15, -7.1D-20, 7.2D-34, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 259 0.703824 28 N s 593 -0.703824 57 N s + 264 -0.039564 28 N s 598 0.039564 57 N s + 260 0.027332 28 N s 594 -0.027332 57 N s + + Vector 11 Occ=2.000000D+00 E=-1.417141D+01 Symmetry=ag + MO Center= -7.1D-15, -7.6D-20, 1.9D-51, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.703814 11 N s 759 0.703814 74 N s + 98 -0.038332 11 N s 764 -0.038332 74 N s + 94 0.027261 11 N s 760 0.027261 74 N s + + Vector 12 Occ=2.000000D+00 E=-1.417141D+01 Symmetry=b3u + MO Center= 0.0D+00, 3.4D-20, 6.6D-50, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.703814 11 N s 759 -0.703814 74 N s + 98 -0.038332 11 N s 764 0.038332 74 N s + 94 0.027261 11 N s 760 -0.027261 74 N s + + Vector 13 Occ=2.000000D+00 E=-1.014219D+01 Symmetry=ag + MO Center= -4.4D-17, -7.7D-18, 1.4D-33, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497347 35 C s 347 0.497347 36 C s + 505 0.497347 49 C s 519 0.497347 50 C s + + Vector 14 Occ=2.000000D+00 E=-1.014219D+01 Symmetry=b3u + MO Center= -2.4D-17, 1.2D-16, 2.8D-33, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497336 35 C s 347 0.497336 36 C s + 505 -0.497336 49 C s 519 -0.497336 50 C s + + Vector 15 Occ=2.000000D+00 E=-1.014207D+01 Symmetry=b2u + MO Center= 3.2D-16, 4.1D-16, -9.7D-49, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497447 35 C s 347 -0.497447 36 C s + 505 0.497447 49 C s 519 -0.497447 50 C s + 338 -0.028083 35 C s 352 0.028083 36 C s + 510 -0.028083 49 C s 524 0.028083 50 C s + + Vector 16 Occ=2.000000D+00 E=-1.014207D+01 Symmetry=b1g + MO Center= -1.5D-15, -2.3D-16, 1.7D-34, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497461 35 C s 347 -0.497461 36 C s + 505 -0.497461 49 C s 519 0.497461 50 C s + 338 -0.028402 35 C s 352 0.028402 36 C s + 510 0.028402 49 C s 524 -0.028402 50 C s + + Vector 17 Occ=2.000000D+00 E=-1.014143D+01 Symmetry=b3u + MO Center= -3.1D-16, 8.4D-17, 3.6D-50, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497315 39 C s 403 0.497315 40 C s + 449 -0.497315 45 C s 463 -0.497315 46 C s + + Vector 18 Occ=2.000000D+00 E=-1.014138D+01 Symmetry=ag + MO Center= -3.7D-16, 1.4D-17, -3.2D-47, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497270 39 C s 403 0.497270 40 C s + 449 0.497270 45 C s 463 0.497270 46 C s + + Vector 19 Occ=2.000000D+00 E=-1.014130D+01 Symmetry=b2u + MO Center= -9.7D-17, -1.8D-18, 1.4D-50, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497430 39 C s 403 -0.497430 40 C s + 449 0.497430 45 C s 463 -0.497430 46 C s + 394 -0.036976 39 C s 408 0.036976 40 C s + 454 -0.036976 45 C s 468 0.036976 46 C s + 424 0.029454 42 C s 438 -0.029454 43 C s + + Vector 20 Occ=2.000000D+00 E=-1.014129D+01 Symmetry=b1g + MO Center= 4.0D-16, 1.3D-16, -2.4D-32, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497444 39 C s 403 -0.497444 40 C s + 449 -0.497444 45 C s 463 0.497444 46 C s + 396 -0.028012 39 C py 410 -0.028012 40 C py + 456 0.028012 45 C py 470 0.028012 46 C py + + Vector 21 Occ=2.000000D+00 E=-1.013971D+01 Symmetry=b1g + MO Center= -2.7D-15, 5.4D-17, 2.7D-49, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 -0.497299 25 C s + 611 -0.497299 60 C s 625 0.497299 61 C s + + Vector 22 Occ=2.000000D+00 E=-1.013971D+01 Symmetry=b2u + MO Center= 5.3D-15, -1.7D-16, 3.2D-33, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 -0.497299 25 C s + 611 0.497299 60 C s 625 -0.497299 61 C s + + Vector 23 Occ=2.000000D+00 E=-1.013970D+01 Symmetry=b3u + MO Center= 1.8D-15, 2.3D-16, 1.4D-49, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 0.497299 25 C s + 611 -0.497299 60 C s 625 -0.497299 61 C s + + Vector 24 Occ=2.000000D+00 E=-1.013970D+01 Symmetry=ag + MO Center= -1.3D-15, -1.4D-16, -6.5D-49, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497300 24 C s 241 0.497300 25 C s + 611 0.497300 60 C s 625 0.497300 61 C s + + Vector 25 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=b2u + MO Center= -1.8D-15, 2.3D-16, -1.6D-48, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497295 14 C s 125 -0.497295 15 C s + 727 0.497295 70 C s 741 -0.497295 71 C s + + Vector 26 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=b1g + MO Center= -3.6D-15, 5.8D-17, 2.1D-51, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497295 14 C s 125 -0.497295 15 C s + 727 -0.497295 70 C s 741 0.497295 71 C s + + Vector 27 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=ag + MO Center= -6.2D-15, -4.6D-16, -1.3D-49, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497289 14 C s 125 0.497289 15 C s + 727 0.497289 70 C s 741 0.497289 71 C s + + Vector 28 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=b3u + MO Center= -4.4D-15, -1.0D-16, -9.4D-49, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497289 14 C s 125 0.497289 15 C s + 727 -0.497289 70 C s 741 -0.497289 71 C s + + Vector 29 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=b3u + MO Center= 1.2D-15, 6.1D-18, 3.6D-30, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497277 31 C s 315 0.497277 32 C s + 537 -0.497277 53 C s 551 -0.497277 54 C s + + Vector 30 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=ag + MO Center= 2.0D-15, 1.1D-16, 7.2D-50, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497279 31 C s 315 0.497279 32 C s + 537 0.497279 53 C s 551 0.497279 54 C s + + Vector 31 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=b1g + MO Center= -2.2D-16, -1.4D-16, 7.2D-47, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497389 31 C s 315 -0.497389 32 C s + 537 -0.497389 53 C s 551 0.497389 54 C s + + Vector 32 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=b2u + MO Center= -7.5D-16, -1.3D-16, -3.0D-31, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497390 31 C s 315 -0.497390 32 C s + 537 0.497390 53 C s 551 -0.497390 54 C s + + Vector 33 Occ=2.000000D+00 E=-1.011448D+01 Symmetry=ag + MO Center= 6.2D-15, -6.6D-17, -4.6D-34, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497239 7 C s 51 0.497239 8 C s + 801 0.497239 77 C s 815 0.497239 78 C s + + Vector 34 Occ=2.000000D+00 E=-1.011448D+01 Symmetry=b3u + MO Center= -1.2D-14, -7.6D-17, -1.5D-33, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497239 7 C s 51 0.497239 8 C s + 801 -0.497239 77 C s 815 -0.497239 78 C s + + Vector 35 Occ=2.000000D+00 E=-1.011447D+01 Symmetry=b2u + MO Center= 1.8D-15, 1.2D-17, -8.8D-49, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497334 7 C s 51 -0.497334 8 C s + 801 0.497334 77 C s 815 -0.497334 78 C s + + Vector 36 Occ=2.000000D+00 E=-1.011447D+01 Symmetry=b1g + MO Center= -2.7D-15, -1.2D-16, -3.2D-49, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497334 7 C s 51 -0.497334 8 C s + 801 -0.497334 77 C s 815 0.497334 78 C s + + Vector 37 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=b2u + MO Center= 5.3D-15, -2.4D-16, -7.7D-51, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497374 9 C s 79 -0.497374 10 C s + 773 0.497374 75 C s 787 -0.497374 76 C s + + Vector 38 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=b1g + MO Center= -8.9D-16, 1.5D-16, 9.1D-50, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497374 9 C s 79 -0.497374 10 C s + 773 -0.497374 75 C s 787 0.497374 76 C s + + Vector 39 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=ag + MO Center= -6.2D-15, 3.3D-16, 1.5D-33, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497359 9 C s 79 0.497359 10 C s + 773 0.497359 75 C s 787 0.497359 76 C s + + Vector 40 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=b3u + MO Center= 4.4D-15, 5.5D-17, -4.2D-49, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497359 9 C s 79 0.497359 10 C s + 773 -0.497359 75 C s 787 -0.497359 76 C s + + Vector 41 Occ=2.000000D+00 E=-1.010047D+01 Symmetry=b2u + MO Center= 9.3D-21, 8.9D-17, -6.5D-49, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 419 0.703401 42 C s 433 -0.703401 43 C s + 420 0.029057 42 C s 434 -0.029057 43 C s + 424 -0.028763 42 C s 438 0.028763 43 C s + + Vector 42 Occ=2.000000D+00 E=-1.010044D+01 Symmetry=ag + MO Center= -2.3D-22, 4.1D-16, -1.1D-48, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 419 0.703376 42 C s 433 0.703376 43 C s + 420 0.028575 42 C s 434 0.028575 43 C s + 424 -0.027307 42 C s 438 -0.027307 43 C s + + Vector 43 Occ=2.000000D+00 E=-1.009581D+01 Symmetry=b1g + MO Center= -1.7D-15, -9.7D-17, 5.3D-33, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497383 29 C s 287 -0.497383 30 C s + 565 -0.497383 55 C s 579 0.497383 56 C s + + Vector 44 Occ=2.000000D+00 E=-1.009581D+01 Symmetry=b2u + MO Center= -1.1D-15, 3.4D-17, -7.3D-50, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497384 29 C s 287 -0.497384 30 C s + 565 0.497384 55 C s 579 -0.497384 56 C s + + Vector 45 Occ=2.000000D+00 E=-1.009581D+01 Symmetry=b3u + MO Center= -3.3D-15, 2.8D-16, -9.2D-34, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497375 29 C s 287 0.497375 30 C s + 565 -0.497375 55 C s 579 -0.497375 56 C s + + Vector 46 Occ=2.000000D+00 E=-1.009581D+01 Symmetry=ag + MO Center= -3.3D-15, 4.6D-16, -9.8D-50, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497375 29 C s 287 0.497375 30 C s + 565 0.497375 55 C s 579 0.497375 56 C s + + Vector 47 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=b1g + MO Center= 0.0D+00, 3.0D-17, -1.5D-51, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496155 16 C s 153 -0.496155 17 C s + 699 -0.496155 68 C s 713 0.496155 69 C s + 199 0.034818 22 C s 213 -0.034818 23 C s + 639 -0.034818 62 C s 653 0.034818 63 C s + + Vector 48 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=b2u + MO Center= -8.0D-15, 2.2D-16, -8.6D-34, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496155 16 C s 153 -0.496155 17 C s + 699 0.496155 68 C s 713 -0.496155 69 C s + 199 0.034820 22 C s 213 -0.034820 23 C s + 639 0.034820 62 C s 653 -0.034820 63 C s + + Vector 49 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=b3u + MO Center= 3.6D-15, -7.0D-17, 1.0D-34, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496161 16 C s 153 0.496161 17 C s + 699 -0.496161 68 C s 713 -0.496161 69 C s + 199 0.034717 22 C s 213 0.034717 23 C s + 639 -0.034717 62 C s 653 -0.034717 63 C s + + Vector 50 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=ag + MO Center= 3.6D-15, 6.8D-16, 6.7D-35, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496161 16 C s 153 0.496161 17 C s + 699 0.496161 68 C s 713 0.496161 69 C s + 199 0.034718 22 C s 213 0.034718 23 C s + 639 0.034718 62 C s 653 0.034718 63 C s + + Vector 51 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=b2u + MO Center= 8.9D-16, 1.6D-16, 1.0D-49, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496160 22 C s 213 -0.496160 23 C s + 639 0.496160 62 C s 653 -0.496160 63 C s + 139 -0.034908 16 C s 153 0.034908 17 C s + 699 -0.034908 68 C s 713 0.034908 69 C s + + Vector 52 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=b1g + MO Center= -2.7D-15, -1.0D-16, 5.9D-34, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496160 22 C s 213 -0.496160 23 C s + 639 -0.496160 62 C s 653 0.496160 63 C s + 139 -0.034906 16 C s 153 0.034906 17 C s + 699 0.034906 68 C s 713 -0.034906 69 C s + + Vector 53 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=b3u + MO Center= -4.4D-16, -5.7D-16, 2.4D-34, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496165 22 C s 213 0.496165 23 C s + 639 -0.496165 62 C s 653 -0.496165 63 C s + 139 -0.034807 16 C s 153 -0.034807 17 C s + 699 0.034807 68 C s 713 0.034807 69 C s + + Vector 54 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=ag + MO Center= -8.9D-16, 2.5D-16, 1.6D-34, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496165 22 C s 213 0.496165 23 C s + 639 0.496165 62 C s 653 0.496165 63 C s + 139 -0.034807 16 C s 153 -0.034807 17 C s + 699 -0.034807 68 C s 713 -0.034807 69 C s + + Vector 55 Occ=2.000000D+00 E=-1.007881D+01 Symmetry=b3u + MO Center= 7.1D-15, 1.0D-16, -8.9D-35, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497327 3 C s 19 0.497327 4 C s + 833 -0.497327 81 C s 847 -0.497327 82 C s + + Vector 56 Occ=2.000000D+00 E=-1.007881D+01 Symmetry=ag + MO Center= -1.2D-14, 3.0D-17, 3.1D-50, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497327 3 C s 19 0.497327 4 C s + 833 0.497327 81 C s 847 0.497327 82 C s + + Vector 57 Occ=2.000000D+00 E=-1.007834D+01 Symmetry=b2u + MO Center= 1.8D-15, -1.8D-17, 3.1D-35, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497440 3 C s 19 -0.497440 4 C s + 833 0.497440 81 C s 847 -0.497440 82 C s + 10 -0.026752 3 C s 24 0.026752 4 C s + 838 -0.026752 81 C s 852 0.026752 82 C s + + Vector 58 Occ=2.000000D+00 E=-1.007834D+01 Symmetry=b1g + MO Center= -5.3D-15, 2.8D-17, 3.4D-34, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497440 3 C s 19 -0.497440 4 C s + 833 -0.497440 81 C s 847 0.497440 82 C s + 10 -0.026752 3 C s 24 0.026752 4 C s + 838 0.026752 81 C s 852 -0.026752 82 C s + + Vector 59 Occ=2.000000D+00 E=-1.111246D+00 Symmetry=ag + MO Center= 9.7D-16, 2.1D-17, -4.9D-29, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.134214 37 N s 380 0.134214 38 N s + 482 0.134214 47 N s 496 0.134214 48 N s + 362 0.128738 37 N s 376 0.128738 38 N s + 478 0.128738 47 N s 492 0.128738 48 N s + 334 0.113223 35 C s 348 0.113223 36 C s + + Vector 60 Occ=2.000000D+00 E=-1.107597D+00 Symmetry=b3u + MO Center= -9.4D-16, -6.1D-17, 1.7D-45, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.137539 37 N s 380 0.137539 38 N s + 482 -0.137539 47 N s 496 -0.137539 48 N s + 362 0.122442 37 N s 376 0.122442 38 N s + 478 -0.122442 47 N s 492 -0.122442 48 N s + 334 0.114669 35 C s 348 0.114669 36 C s + + Vector 61 Occ=2.000000D+00 E=-1.098706D+00 Symmetry=ag + MO Center= 1.3D-15, -1.3D-16, 2.5D-48, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.180622 20 N s 190 0.180622 21 N s + 672 0.180622 64 N s 686 0.180622 65 N s + 172 0.155724 20 N s 186 0.155724 21 N s + 668 0.155724 64 N s 682 0.155724 65 N s + 228 0.082799 24 C s 242 0.082799 25 C s + + Vector 62 Occ=2.000000D+00 E=-1.098198D+00 Symmetry=b3u + MO Center= -8.9D-16, 1.0D-16, 2.9D-45, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.175778 20 N s 190 0.175778 21 N s + 672 -0.175778 64 N s 686 -0.175778 65 N s + 172 0.151319 20 N s 186 0.151319 21 N s + 668 -0.151319 64 N s 682 -0.151319 65 N s + 112 0.080390 14 C s 126 0.080390 15 C s + + Vector 63 Occ=2.000000D+00 E=-1.097433D+00 Symmetry=b2u + MO Center= 0.0D+00, -2.5D-16, 3.3D-45, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.188984 20 N s 190 -0.188984 21 N s + 672 0.188984 64 N s 686 -0.188984 65 N s + 172 0.161701 20 N s 186 -0.161701 21 N s + 668 0.161701 64 N s 682 -0.161701 65 N s + 228 0.087237 24 C s 242 -0.087237 25 C s + + Vector 64 Occ=2.000000D+00 E=-1.097433D+00 Symmetry=b1g + MO Center= -4.4D-16, -5.0D-16, 1.1D-46, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.189000 20 N s 190 -0.189000 21 N s + 672 -0.189000 64 N s 686 0.189000 65 N s + 172 0.161700 20 N s 186 -0.161700 21 N s + 668 -0.161700 64 N s 682 0.161700 65 N s + 228 0.087237 24 C s 242 -0.087237 25 C s + + Vector 65 Occ=2.000000D+00 E=-1.059451D+00 Symmetry=ag + MO Center= 3.3D-16, 2.9D-17, -8.7D-29, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.201677 28 N s 598 0.201677 57 N s + 260 0.185535 28 N s 594 0.185535 57 N s + 302 0.114003 31 C s 316 0.114003 32 C s + 538 0.114003 53 C s 552 0.114003 54 C s + 259 -0.093724 28 N s 593 -0.093724 57 N s + + Vector 66 Occ=2.000000D+00 E=-1.055450D+00 Symmetry=b3u + MO Center= -1.9D-15, -6.8D-18, 7.1D-46, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.190145 28 N s 598 -0.190145 57 N s + 260 0.177511 28 N s 594 -0.177511 57 N s + 302 0.106219 31 C s 316 0.106219 32 C s + 538 -0.106219 53 C s 552 -0.106219 54 C s + 259 -0.089463 28 N s 593 0.089463 57 N s + + Vector 67 Occ=2.000000D+00 E=-1.051188D+00 Symmetry=ag + MO Center= -4.4D-15, 6.2D-18, -1.8D-46, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.199721 11 N s 764 0.199721 74 N s + 94 0.192836 11 N s 760 0.192836 74 N s + 38 0.129133 7 C s 52 0.129133 8 C s + 802 0.129133 77 C s 816 0.129133 78 C s + 93 -0.097554 11 N s 759 -0.097554 74 N s + + Vector 68 Occ=2.000000D+00 E=-1.051005D+00 Symmetry=b3u + MO Center= 3.6D-15, 6.4D-18, -1.7D-46, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.189748 11 N s 764 -0.189748 74 N s + 94 0.182957 11 N s 760 -0.182957 74 N s + 38 0.122352 7 C s 52 0.122352 8 C s + 802 -0.122352 77 C s 816 -0.122352 78 C s + 93 -0.092550 11 N s 759 0.092550 74 N s + + Vector 69 Occ=2.000000D+00 E=-1.034224D+00 Symmetry=b2u + MO Center= 8.7D-16, -7.1D-17, 1.8D-40, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.202293 37 N s 380 -0.202293 38 N s + 482 0.202293 47 N s 496 -0.202293 48 N s + 362 0.184078 37 N s 376 -0.184078 38 N s + 478 0.184078 47 N s 492 -0.184078 48 N s + 361 -0.091080 37 N s 375 0.091080 38 N s + + Vector 70 Occ=2.000000D+00 E=-1.030575D+00 Symmetry=b1g + MO Center= 3.3D-16, 5.7D-17, 1.9D-45, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.215347 37 N s 380 -0.215347 38 N s + 482 -0.215347 47 N s 496 0.215347 48 N s + 362 0.187609 37 N s 376 -0.187609 38 N s + 478 -0.187609 47 N s 492 0.187609 48 N s + 361 -0.093074 37 N s 375 0.093074 38 N s + + Vector 71 Occ=2.000000D+00 E=-9.644766D-01 Symmetry=ag + MO Center= -8.0D-17, 2.8D-17, 1.2D-28, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 420 0.160016 42 C s 434 0.160016 43 C s + 390 0.125766 39 C s 404 0.125766 40 C s + 450 0.125766 45 C s 464 0.125766 46 C s + 424 0.099451 42 C s 438 0.099451 43 C s + 334 -0.088990 35 C s 348 -0.088990 36 C s + + Vector 72 Occ=2.000000D+00 E=-9.347480D-01 Symmetry=b2u + MO Center= 2.7D-15, 1.1D-16, 5.9D-40, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 274 0.103238 29 C s 288 -0.103238 30 C s + 566 0.103238 55 C s 580 -0.103238 56 C s + 66 -0.089437 9 C s 80 0.089437 10 C s + 774 -0.089437 75 C s 788 0.089437 76 C s + 228 0.084713 24 C s 242 -0.084713 25 C s + + Vector 73 Occ=2.000000D+00 E=-9.341067D-01 Symmetry=b1g + MO Center= 0.0D+00, 1.7D-16, 1.6D-40, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 274 0.101985 29 C s 288 -0.101985 30 C s + 566 -0.101985 55 C s 580 0.101985 56 C s + 66 -0.092485 9 C s 80 0.092485 10 C s + 774 0.092485 75 C s 788 -0.092485 76 C s + 228 0.086012 24 C s 242 -0.086012 25 C s + + Vector 74 Occ=2.000000D+00 E=-9.110618D-01 Symmetry=b3u + MO Center= -8.9D-16, -2.6D-17, -4.9D-25, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.106684 14 C s 126 0.106684 15 C s + 228 -0.107203 24 C s 242 -0.107203 25 C s + 612 0.107203 60 C s 626 0.107203 61 C s + 728 -0.106684 70 C s 742 -0.106684 71 C s + 274 -0.094469 29 C s 288 -0.094469 30 C s + + Vector 75 Occ=2.000000D+00 E=-9.108995D-01 Symmetry=ag + MO Center= 0.0D+00, 1.4D-16, 4.9D-32, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 228 -0.107917 24 C s 242 -0.107917 25 C s + 612 -0.107917 60 C s 626 -0.107917 61 C s + 112 0.105774 14 C s 126 0.105774 15 C s + 728 0.105774 70 C s 742 0.105774 71 C s + 274 -0.095090 29 C s 288 -0.095090 30 C s + + Vector 76 Occ=2.000000D+00 E=-9.055999D-01 Symmetry=b2u + MO Center= -8.9D-16, 1.1D-16, 6.9D-25, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.099441 9 C s 80 -0.099441 10 C s + 774 0.099441 75 C s 788 -0.099441 76 C s + 38 0.089474 7 C s 52 -0.089474 8 C s + 302 0.089903 31 C s 316 -0.089903 32 C s + 538 0.089903 53 C s 552 -0.089903 54 C s + + Vector 77 Occ=2.000000D+00 E=-9.037485D-01 Symmetry=b1g + MO Center= 1.3D-15, -7.8D-18, -7.5D-41, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.088687 9 C s 80 -0.088687 10 C s + 774 -0.088687 75 C s 788 0.088687 76 C s + 302 0.085681 31 C s 316 -0.085681 32 C s + 538 -0.085681 53 C s 552 0.085681 54 C s + 38 0.084038 7 C s 52 -0.084038 8 C s + + Vector 78 Occ=2.000000D+00 E=-9.031281D-01 Symmetry=b3u + MO Center= -8.9D-16, 2.2D-16, -9.4D-41, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.130614 20 N s 190 0.130614 21 N s + 672 -0.130614 64 N s 686 -0.130614 65 N s + 140 -0.117888 16 C s 154 -0.117888 17 C s + 200 -0.117736 22 C s 214 -0.117736 23 C s + 640 0.117736 62 C s 654 0.117736 63 C s + + Vector 79 Occ=2.000000D+00 E=-9.026783D-01 Symmetry=ag + MO Center= 0.0D+00, 2.5D-16, -2.9D-30, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.133356 20 N s 190 0.133356 21 N s + 672 0.133356 64 N s 686 0.133356 65 N s + 140 -0.120772 16 C s 154 -0.120772 17 C s + 700 -0.120772 68 C s 714 -0.120772 69 C s + 200 -0.118067 22 C s 214 -0.118067 23 C s + + Vector 80 Occ=2.000000D+00 E=-9.004000D-01 Symmetry=b2u + MO Center= 2.2D-15, -1.3D-16, 1.8D-41, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.141301 20 N s 190 -0.141301 21 N s + 672 0.141301 64 N s 686 -0.141301 65 N s + 172 0.116578 20 N s 186 -0.116578 21 N s + 668 0.116578 64 N s 682 -0.116578 65 N s + 140 -0.113347 16 C s 154 0.113347 17 C s + + Vector 81 Occ=2.000000D+00 E=-8.997787D-01 Symmetry=b1g + MO Center= 1.8D-15, 2.4D-17, -1.1D-40, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.139466 20 N s 190 -0.139466 21 N s + 672 -0.139466 64 N s 686 0.139466 65 N s + 172 0.114821 20 N s 186 -0.114821 21 N s + 668 -0.114821 64 N s 682 0.114821 65 N s + 140 -0.098739 16 C s 154 0.098739 17 C s + + Vector 82 Occ=2.000000D+00 E=-8.834542D-01 Symmetry=b3u + MO Center= -3.9D-16, -3.8D-19, -1.2D-41, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 390 0.143973 39 C s 404 0.143973 40 C s + 450 -0.143973 45 C s 464 -0.143973 46 C s + 264 0.136358 28 N s 598 -0.136358 57 N s + 334 -0.134406 35 C s 348 -0.134406 36 C s + 506 0.134406 49 C s 520 0.134406 50 C s + + Vector 83 Occ=2.000000D+00 E=-8.724696D-01 Symmetry=b2u + MO Center= 0.0D+00, -1.9D-16, 6.3D-25, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 420 0.204166 42 C s 434 -0.204166 43 C s + 424 0.172085 42 C s 438 -0.172085 43 C s + 419 -0.108848 42 C s 433 0.108848 43 C s + 390 0.095414 39 C s 404 -0.095414 40 C s + 450 0.095414 45 C s 464 -0.095414 46 C s + + Vector 84 Occ=2.000000D+00 E=-8.657169D-01 Symmetry=ag + MO Center= 5.3D-15, 3.8D-17, 5.0D-32, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.178424 3 C s 20 0.178424 4 C s + 834 0.178424 81 C s 848 0.178424 82 C s + 98 -0.176437 11 N s 764 -0.176437 74 N s + 94 -0.158166 11 N s 760 -0.158166 74 N s + 10 0.143438 3 C s 24 0.143438 4 C s + + Vector 85 Occ=2.000000D+00 E=-8.656949D-01 Symmetry=b3u + MO Center= 0.0D+00, -2.4D-17, 2.9D-25, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.178317 3 C s 20 0.178317 4 C s + 834 -0.178317 81 C s 848 -0.178317 82 C s + 98 -0.176744 11 N s 764 0.176744 74 N s + 94 -0.158391 11 N s 760 0.158391 74 N s + 10 0.143407 3 C s 24 0.143407 4 C s + + Vector 86 Occ=2.000000D+00 E=-8.560505D-01 Symmetry=ag + MO Center= -4.4D-16, -1.4D-16, 2.6D-31, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.121431 9 C s 80 0.121431 10 C s + 774 0.121431 75 C s 788 0.121431 76 C s + 274 0.120762 29 C s 288 0.120762 30 C s + 566 0.120762 55 C s 580 0.120762 56 C s + 70 0.082193 9 C s 84 0.082193 10 C s + + Vector 87 Occ=2.000000D+00 E=-8.557775D-01 Symmetry=b3u + MO Center= 4.4D-16, 3.5D-17, -2.5D-24, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.122781 9 C s 80 0.122781 10 C s + 774 -0.122781 75 C s 788 -0.122781 76 C s + 274 0.120101 29 C s 288 0.120101 30 C s + 566 -0.120101 55 C s 580 -0.120101 56 C s + 70 0.083434 9 C s 84 0.083434 10 C s + + Vector 88 Occ=2.000000D+00 E=-8.357561D-01 Symmetry=b1g + MO Center= 2.7D-15, -1.0D-17, 1.1D-40, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 228 0.094866 24 C s 242 -0.094866 25 C s + 612 -0.094866 60 C s 626 0.094866 61 C s + 38 0.093212 7 C s 52 -0.093212 8 C s + 802 -0.093212 77 C s 816 0.093212 78 C s + 302 -0.090304 31 C s 316 0.090304 32 C s + + Vector 89 Occ=2.000000D+00 E=-8.291604D-01 Symmetry=b2u + MO Center= -4.4D-15, -9.5D-17, -8.0D-41, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 302 -0.095509 31 C s 316 0.095509 32 C s + 538 -0.095509 53 C s 552 0.095509 54 C s + 38 0.093474 7 C s 52 -0.093474 8 C s + 802 0.093474 77 C s 816 -0.093474 78 C s + 112 -0.088071 14 C s 126 0.088071 15 C s + + Vector 90 Occ=2.000000D+00 E=-8.283825D-01 Symmetry=ag + MO Center= -9.7D-17, -1.1D-17, 6.1D-30, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.166152 28 N s 598 0.166152 57 N s + 260 0.147398 28 N s 594 0.147398 57 N s + 334 -0.126318 35 C s 348 -0.126318 36 C s + 506 -0.126318 49 C s 520 -0.126318 50 C s + 338 -0.118253 35 C s 352 -0.118253 36 C s + + Vector 91 Occ=2.000000D+00 E=-7.806324D-01 Symmetry=b1g + MO Center= 8.9D-16, -1.2D-16, 1.0D-40, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 363 0.121830 37 N px 377 -0.121830 38 N px + 479 0.121830 47 N px 493 -0.121830 48 N px + 421 -0.097714 42 C px 435 0.097714 43 C px + 390 0.094925 39 C s 404 -0.094925 40 C s + 450 -0.094925 45 C s 464 0.094925 46 C s + + Vector 92 Occ=2.000000D+00 E=-7.771035D-01 Symmetry=b3u + MO Center= -6.7D-16, -3.9D-17, -2.1D-41, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.144196 28 N s 598 -0.144196 57 N s + 366 0.121518 37 N s 380 0.121518 38 N s + 482 -0.121518 47 N s 496 -0.121518 48 N s + 260 0.118963 28 N s 594 -0.118963 57 N s + 390 -0.117004 39 C s 404 -0.117004 40 C s + + Vector 93 Occ=2.000000D+00 E=-7.741517D-01 Symmetry=ag + MO Center= 0.0D+00, -1.5D-16, -6.4D-25, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.080101 9 C s 80 -0.080101 10 C s + 774 -0.080101 75 C s 788 -0.080101 76 C s + 304 -0.079396 31 C py 318 0.079396 32 C py + 540 -0.079396 53 C py 554 0.079396 54 C py + 228 -0.078691 24 C s 242 -0.078691 25 C s + + Vector 94 Occ=2.000000D+00 E=-7.738046D-01 Symmetry=b3u + MO Center= -2.2D-15, 2.5D-17, 1.1D-40, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 336 0.086567 35 C py 350 -0.086567 36 C py + 508 -0.086567 49 C py 522 0.086567 50 C py + 66 0.075289 9 C s 80 0.075289 10 C s + 228 0.075427 24 C s 242 0.075427 25 C s + 612 -0.075427 60 C s 626 -0.075427 61 C s + + Vector 95 Occ=2.000000D+00 E=-7.632272D-01 Symmetry=b2u + MO Center= 4.4D-16, -5.2D-17, -3.1D-29, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 302 0.080851 31 C s 316 -0.080851 32 C s + 538 0.080851 53 C s 552 -0.080851 54 C s + 38 0.080169 7 C s 52 -0.080169 8 C s + 802 0.080169 77 C s 816 -0.080169 78 C s + 229 -0.075207 24 C px 243 0.075207 25 C px + + Vector 96 Occ=2.000000D+00 E=-7.473737D-01 Symmetry=b1g + MO Center= 2.5D-09, -6.8D-10, -1.1D-13, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.103822 28 N py 596 -0.103822 57 N py + 363 -0.100779 37 N px 377 0.100779 38 N px + 479 -0.100779 47 N px 493 0.100779 48 N px + 421 0.095576 42 C px 435 -0.095576 43 C px + 302 -0.085632 31 C s 316 0.085632 32 C s + + Vector 97 Occ=2.000000D+00 E=-7.306020D-01 Symmetry=ag + MO Center= 2.2D-16, -1.1D-16, 3.8D-24, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 392 0.174929 39 C py 406 -0.174929 40 C py + 452 0.174929 45 C py 466 -0.174929 46 C py + 420 -0.159721 42 C s 434 -0.159721 43 C s + 424 -0.119666 42 C s 438 -0.119666 43 C s + 417 -0.100735 41 H s 447 -0.100735 44 H s + + Vector 98 Occ=2.000000D+00 E=-7.112951D-01 Symmetry=ag + MO Center= 3.1D-15, 6.9D-18, -3.5D-24, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.160555 20 N py 188 -0.160555 21 N py + 670 0.160555 64 N py 684 -0.160555 65 N py + 167 0.095003 18 H s 169 0.095003 19 H s + 695 0.095003 66 H s 697 0.095003 67 H s + 142 -0.079446 16 C py 156 0.079446 17 C py + + Vector 99 Occ=2.000000D+00 E=-7.108893D-01 Symmetry=b3u + MO Center= -4.4D-16, 3.1D-10, 4.6D-23, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.158740 20 N py 188 -0.158740 21 N py + 670 -0.158740 64 N py 684 0.158740 65 N py + 167 0.094451 18 H s 169 0.094451 19 H s + 695 -0.094451 66 H s 697 -0.094451 67 H s + 142 -0.080141 16 C py 156 0.080141 17 C py + + Vector 100 Occ=2.000000D+00 E=-7.074818D-01 Symmetry=b2u + MO Center= -1.8D-09, 1.4D-17, -1.8D-23, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.091115 16 C s 154 0.091115 17 C s + 230 -0.090959 24 C py 244 -0.090959 25 C py + 614 -0.090959 60 C py 628 -0.090959 61 C py + 700 -0.091115 68 C s 714 0.091115 69 C s + 424 0.085460 42 C s 438 -0.085460 43 C s + + Vector 101 Occ=2.000000D+00 E=-7.032948D-01 Symmetry=b1g + MO Center= 4.9D-15, -1.5D-16, 5.9D-21, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.121587 20 N py 188 0.121587 21 N py + 670 -0.121587 64 N py 684 -0.121587 65 N py + 200 0.102318 22 C s 214 -0.102318 23 C s + 640 -0.102318 62 C s 654 0.102318 63 C s + 204 0.086431 22 C s 218 -0.086431 23 C s + + Vector 102 Occ=2.000000D+00 E=-7.024378D-01 Symmetry=b2u + MO Center= -1.4D-10, 8.3D-17, -1.2D-22, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.161853 20 N py 188 0.161853 21 N py + 670 0.161853 64 N py 684 0.161853 65 N py + 178 0.096574 20 N py 192 0.096574 21 N py + 674 0.096574 64 N py 688 0.096574 65 N py + 167 0.088651 18 H s 169 -0.088651 19 H s + + Vector 103 Occ=2.000000D+00 E=-6.959748D-01 Symmetry=b3u + MO Center= -1.8D-15, -5.1D-12, -2.4D-23, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.112126 20 N px 187 0.112126 21 N px + 669 0.112126 64 N px 683 0.112126 65 N px + 230 0.093921 24 C py 244 -0.093921 25 C py + 614 -0.093921 60 C py 628 0.093921 61 C py + 114 -0.090103 14 C py 128 0.090103 15 C py + + Vector 104 Occ=2.000000D+00 E=-6.958700D-01 Symmetry=b1g + MO Center= -4.4D-16, 9.4D-17, -3.4D-31, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.122260 20 N py 188 0.122260 21 N py + 670 -0.122260 64 N py 684 -0.122260 65 N py + 173 0.097926 20 N px 187 -0.097926 21 N px + 669 0.097926 64 N px 683 -0.097926 65 N px + 140 0.094498 16 C s 154 -0.094498 17 C s + + Vector 105 Occ=2.000000D+00 E=-6.933533D-01 Symmetry=ag + MO Center= 2.7D-15, -9.0D-17, -3.1D-25, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.146785 20 N px 187 0.146785 21 N px + 669 -0.146785 64 N px 683 -0.146785 65 N px + 230 0.108878 24 C py 244 -0.108878 25 C py + 614 0.108878 60 C py 628 -0.108878 61 C py + 114 -0.105194 14 C py 128 0.105194 15 C py + + Vector 106 Occ=2.000000D+00 E=-6.890702D-01 Symmetry=b3u + MO Center= -4.4D-16, 3.5D-10, 1.8D-24, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 229 0.101208 24 C px 243 0.101208 25 C px + 613 0.101208 60 C px 627 0.101208 61 C px + 67 0.089644 9 C px 81 0.089644 10 C px + 775 0.089644 75 C px 789 0.089644 76 C px + 173 -0.088959 20 N px 187 -0.088959 21 N px + + Vector 107 Occ=2.000000D+00 E=-6.877514D-01 Symmetry=b2u + MO Center= -1.8D-10, 2.3D-17, 6.9D-24, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.139357 29 C s 292 -0.139357 30 C s + 570 0.139357 55 C s 584 -0.139357 56 C s + 173 -0.134914 20 N px 187 0.134914 21 N px + 669 0.134914 64 N px 683 -0.134914 65 N px + 70 -0.125074 9 C s 84 0.125074 10 C s + + Vector 108 Occ=2.000000D+00 E=-6.864668D-01 Symmetry=b1g + MO Center= -1.3D-15, 2.6D-17, -5.5D-24, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.145342 29 C s 292 -0.145342 30 C s + 570 -0.145342 55 C s 584 0.145342 56 C s + 70 -0.126103 9 C s 84 0.126103 10 C s + 262 0.126354 28 N py 596 -0.126354 57 N py + 778 0.126103 75 C s 792 -0.126103 76 C s + + Vector 109 Occ=2.000000D+00 E=-6.847183D-01 Symmetry=ag + MO Center= -8.9D-16, -5.9D-17, 2.7D-24, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 336 0.097834 35 C py 350 -0.097834 36 C py + 508 0.097834 49 C py 522 -0.097834 50 C py + 229 0.095435 24 C px 243 0.095435 25 C px + 613 -0.095435 60 C px 627 -0.095435 61 C px + 174 0.081391 20 N py 188 -0.081391 21 N py + + Vector 110 Occ=2.000000D+00 E=-6.754866D-01 Symmetry=b2u + MO Center= 2.2D-09, -4.2D-10, 2.2D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.151556 28 N py 596 0.151556 57 N py + 424 0.148927 42 C s 438 -0.148927 43 C s + 363 -0.125860 37 N px 377 0.125860 38 N px + 479 0.125860 47 N px 493 -0.125860 48 N px + 303 0.091488 31 C px 317 -0.091488 32 C px + + Vector 111 Occ=2.000000D+00 E=-6.654687D-01 Symmetry=ag + MO Center= -2.8D-16, 3.8D-10, -1.0D-22, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 363 0.201325 37 N px 377 0.201325 38 N px + 479 -0.201325 47 N px 493 -0.201325 48 N px + 391 -0.136825 39 C px 405 -0.136825 40 C px + 451 0.136825 45 C px 465 0.136825 46 C px + 335 -0.118745 35 C px 349 -0.118745 36 C px + + Vector 112 Occ=2.000000D+00 E=-6.576755D-01 Symmetry=b1g + MO Center= -9.8D-10, -6.2D-17, 5.9D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.182397 11 N py 762 -0.182397 74 N py + 39 -0.125630 7 C px 53 0.125630 8 C px + 803 -0.125630 77 C px 817 0.125630 78 C px + 6 0.094429 3 C s 20 -0.094429 4 C s + 834 -0.094429 81 C s 848 0.094429 82 C s + + Vector 113 Occ=2.000000D+00 E=-6.564727D-01 Symmetry=b2u + MO Center= -7.7D-12, -1.8D-16, 1.0D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.173408 11 N py 762 0.173408 74 N py + 39 -0.120585 7 C px 53 0.120585 8 C px + 803 0.120585 77 C px 817 -0.120585 78 C px + 6 0.092921 3 C s 20 -0.092921 4 C s + 834 0.092921 81 C s 848 -0.092921 82 C s + + Vector 114 Occ=2.000000D+00 E=-6.525567D-01 Symmetry=b3u + MO Center= 4.4D-16, -1.3D-12, 1.2D-24, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 392 0.187999 39 C py 406 -0.187999 40 C py + 452 -0.187999 45 C py 466 0.187999 46 C py + 366 -0.105797 37 N s 380 -0.105797 38 N s + 482 0.105797 47 N s 496 0.105797 48 N s + 421 0.104356 42 C px 435 0.104356 43 C px + + Vector 115 Occ=2.000000D+00 E=-6.238723D-01 Symmetry=b1g + MO Center= -1.5D-09, -2.6D-17, -3.8D-23, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.186255 28 N py 596 -0.186255 57 N py + 303 0.143319 31 C px 317 -0.143319 32 C px + 539 0.143319 53 C px 553 -0.143319 54 C px + 421 -0.106036 42 C px 435 0.106036 43 C px + 275 0.097260 29 C px 289 -0.097260 30 C px + + Vector 116 Occ=2.000000D+00 E=-6.236369D-01 Symmetry=ag + MO Center= -1.8D-15, 2.9D-11, 6.4D-24, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.122731 3 C px 21 0.122731 4 C px + 835 -0.122731 81 C px 849 -0.122731 82 C px + 98 -0.107248 11 N s 764 -0.107248 74 N s + 173 -0.094939 20 N px 187 -0.094939 21 N px + 669 0.094939 64 N px 683 0.094939 65 N px + + Vector 117 Occ=2.000000D+00 E=-6.230507D-01 Symmetry=b3u + MO Center= -1.3D-15, 1.7D-12, -3.6D-24, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.118803 3 C px 21 0.118803 4 C px + 835 0.118803 81 C px 849 0.118803 82 C px + 336 0.108636 35 C py 350 -0.108636 36 C py + 508 -0.108636 49 C py 522 0.108636 50 C py + 98 -0.102868 11 N s 764 0.102868 74 N s + + Vector 118 Occ=2.000000D+00 E=-6.102532D-01 Symmetry=b3u + MO Center= 4.4D-15, 1.3D-11, -3.5D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.152790 3 C px 21 0.152790 4 C px + 835 0.152790 81 C px 849 0.152790 82 C px + 98 -0.090111 11 N s 764 0.090111 74 N s + 1 -0.088424 1 H s 3 -0.088424 2 H s + 861 0.088424 83 H s 863 0.088424 84 H s + + Vector 119 Occ=2.000000D+00 E=-6.099365D-01 Symmetry=ag + MO Center= -1.8D-15, 6.2D-13, -2.4D-25, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.151375 3 C px 21 0.151375 4 C px + 835 -0.151375 81 C px 849 -0.151375 82 C px + 68 -0.093442 9 C py 82 0.093442 10 C py + 776 -0.093442 75 C py 790 0.093442 76 C py + 1 -0.088415 1 H s 3 -0.088415 2 H s + + Vector 120 Occ=2.000000D+00 E=-6.081540D-01 Symmetry=b2u + MO Center= -1.0D-11, 5.2D-17, -3.1D-24, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.133752 28 N py 596 0.133752 57 N py + 275 0.121552 29 C px 289 -0.121552 30 C px + 567 -0.121552 55 C px 581 0.121552 56 C px + 70 0.114672 9 C s 84 -0.114672 10 C s + 778 0.114672 75 C s 792 -0.114672 76 C s + + Vector 121 Occ=2.000000D+00 E=-5.890746D-01 Symmetry=b1g + MO Center= -1.0D-10, 3.2D-17, 1.3D-23, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.121245 29 C s 292 -0.121245 30 C s + 570 -0.121245 55 C s 584 0.121245 56 C s + 338 -0.116594 35 C s 352 0.116594 36 C s + 510 0.116594 49 C s 524 -0.116594 50 C s + 421 0.111094 42 C px 435 -0.111094 43 C px + + Vector 122 Occ=2.000000D+00 E=-5.888006D-01 Symmetry=b3u + MO Center= 1.1D-15, 1.5D-11, -8.6D-24, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 391 -0.131014 39 C px 405 -0.131014 40 C px + 451 -0.131014 45 C px 465 -0.131014 46 C px + 363 0.127553 37 N px 377 0.127553 38 N px + 479 0.127553 47 N px 493 0.127553 48 N px + 276 0.124294 29 C py 290 -0.124294 30 C py + + Vector 123 Occ=2.000000D+00 E=-5.875572D-01 Symmetry=b1u + MO Center= 1.6D-08, -1.8D-10, -3.2D-12, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.141501 37 N pz 379 0.141501 38 N pz + 481 0.141501 47 N pz 495 0.141501 48 N pz + 337 0.140488 35 C pz 351 0.140488 36 C pz + 509 0.140488 49 C pz 523 0.140488 50 C pz + 393 0.130421 39 C pz 407 0.130421 40 C pz + + Vector 124 Occ=2.000000D+00 E=-5.868245D-01 Symmetry=ag + MO Center= 3.5D-09, -3.8D-10, 4.7D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.140425 29 C py 290 -0.140425 30 C py + 568 0.140425 55 C py 582 -0.140425 56 C py + 304 -0.110543 31 C py 318 0.110543 32 C py + 424 0.110476 42 C s 438 0.110476 43 C s + 540 -0.110543 53 C py 554 0.110543 54 C py + + Vector 125 Occ=2.000000D+00 E=-5.769057D-01 Symmetry=b2g + MO Center= -1.2D-08, -3.6D-10, -2.0D-12, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 0.153388 35 C pz 351 0.153388 36 C pz + 509 -0.153388 49 C pz 523 -0.153388 50 C pz + 365 0.129875 37 N pz 379 0.129875 38 N pz + 481 -0.129875 47 N pz 495 -0.129875 48 N pz + 263 0.115281 28 N pz 305 0.114865 31 C pz + + Vector 126 Occ=2.000000D+00 E=-5.639132D-01 Symmetry=b2u + MO Center= 4.8D-13, 1.5D-10, 7.2D-23, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 0.149910 42 C s 438 -0.149910 43 C s + 335 0.135357 35 C px 349 -0.135357 36 C px + 507 -0.135357 49 C px 521 0.135357 50 C px + 303 -0.130330 31 C px 317 0.130330 32 C px + 539 0.130330 53 C px 553 -0.130330 54 C px + + Vector 127 Occ=2.000000D+00 E=-5.618307D-01 Symmetry=b3u + MO Center= -3.6D-10, -7.1D-12, 2.8D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.096264 16 C py 156 0.096264 17 C py + 702 0.096264 68 C py 716 -0.096264 69 C py + 67 0.092839 9 C px 81 0.092839 10 C px + 275 -0.092886 29 C px 289 -0.092886 30 C px + 567 -0.092886 55 C px 581 -0.092886 56 C px + + Vector 128 Occ=2.000000D+00 E=-5.612134D-01 Symmetry=ag + MO Center= 4.4D-16, 1.5D-12, 3.9D-15, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.113253 16 C py 156 -0.113253 17 C py + 702 0.113253 68 C py 716 -0.113253 69 C py + 174 0.095586 20 N py 188 -0.095586 21 N py + 670 0.095586 64 N py 684 -0.095586 65 N py + 114 -0.091984 14 C py 128 0.091984 15 C py + + Vector 129 Occ=2.000000D+00 E=-5.569897D-01 Symmetry=b1u + MO Center= -3.1D-09, 6.3D-17, -4.1D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.152188 20 N pz 189 0.152188 21 N pz + 671 0.152188 64 N pz 685 0.152188 65 N pz + 115 0.110298 14 C pz 129 0.110298 15 C pz + 731 0.110298 70 C pz 745 0.110298 71 C pz + 231 0.105823 24 C pz 245 0.105823 25 C pz + + Vector 130 Occ=2.000000D+00 E=-5.538279D-01 Symmetry=b2g + MO Center= 3.5D-11, 4.8D-17, 5.3D-21, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.148991 20 N pz 189 0.148991 21 N pz + 671 -0.148991 64 N pz 685 -0.148991 65 N pz + 115 0.112182 14 C pz 129 0.112182 15 C pz + 731 -0.112182 70 C pz 745 -0.112182 71 C pz + 231 0.096571 24 C pz 245 0.096571 25 C pz + + Vector 131 Occ=2.000000D+00 E=-5.520315D-01 Symmetry=b3g + MO Center= 0.0D+00, 6.5D-11, -1.4D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.172856 20 N pz 189 -0.172856 21 N pz + 671 0.172856 64 N pz 685 -0.172856 65 N pz + 231 0.123558 24 C pz 245 -0.123558 25 C pz + 615 0.123558 60 C pz 629 -0.123558 61 C pz + 115 0.120608 14 C pz 129 -0.120608 15 C pz + + Vector 132 Occ=2.000000D+00 E=-5.520267D-01 Symmetry=au + MO Center= 4.4D-16, 3.0D-10, -5.8D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.172885 20 N pz 189 -0.172885 21 N pz + 671 -0.172885 64 N pz 685 0.172885 65 N pz + 231 0.123565 24 C pz 245 -0.123565 25 C pz + 615 -0.123565 60 C pz 629 0.123565 61 C pz + 115 0.120631 14 C pz 129 -0.120631 15 C pz + + Vector 133 Occ=2.000000D+00 E=-5.505601D-01 Symmetry=b3u + MO Center= -2.6D-09, 2.6D-12, 1.5D-12, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.178197 42 C px 435 0.178197 43 C px + 391 -0.135808 39 C px 405 -0.135808 40 C px + 451 -0.135808 45 C px 465 -0.135808 46 C px + 338 -0.100009 35 C s 352 -0.100009 36 C s + 510 0.100009 49 C s 524 0.100009 50 C s + + Vector 134 Occ=2.000000D+00 E=-5.480721D-01 Symmetry=b1g + MO Center= 8.0D-13, 2.8D-17, -8.7D-22, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.121620 20 N py 188 0.121620 21 N py + 670 -0.121620 64 N py 684 -0.121620 65 N py + 202 0.112081 22 C py 216 0.112081 23 C py + 642 -0.112081 62 C py 656 -0.112081 63 C py + 67 -0.102564 9 C px 81 0.102564 10 C px + + Vector 135 Occ=2.000000D+00 E=-5.480305D-01 Symmetry=b2u + MO Center= 4.9D-13, 1.5D-10, -8.2D-24, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.123937 20 N py 188 0.123937 21 N py + 670 0.123937 64 N py 684 0.123937 65 N py + 202 0.113266 22 C py 216 0.113266 23 C py + 642 0.113266 62 C py 656 0.113266 63 C py + 230 -0.096280 24 C py 244 -0.096280 25 C py + + Vector 136 Occ=2.000000D+00 E=-5.476145D-01 Symmetry=b2u + MO Center= 2.1D-12, 4.3D-11, 1.2D-24, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.312742 42 C py 436 0.312742 43 C py + 417 -0.184474 41 H s 447 0.184474 44 H s + 418 -0.157085 41 H s 448 0.157085 44 H s + 394 0.121853 39 C s 408 -0.121853 40 C s + 454 0.121853 45 C s 468 -0.121853 46 C s + + Vector 137 Occ=2.000000D+00 E=-5.426192D-01 Symmetry=b1g + MO Center= -8.1D-12, -1.4D-16, 1.2D-21, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.101780 16 C py 156 -0.101780 17 C py + 702 0.101780 68 C py 716 0.101780 69 C py + 113 0.099701 14 C px 127 -0.099701 15 C px + 729 0.099701 70 C px 743 -0.099701 71 C px + 174 -0.097429 20 N py 188 -0.097429 21 N py + + Vector 138 Occ=2.000000D+00 E=-5.391077D-01 Symmetry=b2u + MO Center= 1.5D-12, 4.1D-11, -3.0D-25, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.112246 16 C px 155 -0.112246 17 C px + 701 -0.112246 68 C px 715 0.112246 69 C px + 304 -0.101602 31 C py 318 -0.101602 32 C py + 540 -0.101602 53 C py 554 -0.101602 54 C py + 142 0.094518 16 C py 156 0.094518 17 C py + + Vector 139 Occ=2.000000D+00 E=-5.387980D-01 Symmetry=ag + MO Center= 0.0D+00, 1.9D-12, 3.6D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.103349 20 N py 188 -0.103349 21 N py + 670 0.103349 64 N py 684 -0.103349 65 N py + 202 0.099559 22 C py 216 -0.099559 23 C py + 642 0.099559 62 C py 656 -0.099559 63 C py + 67 0.087295 9 C px 81 0.087295 10 C px + + Vector 140 Occ=2.000000D+00 E=-5.354051D-01 Symmetry=b3u + MO Center= 1.8D-09, -4.0D-09, -2.8D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 0.103298 22 C py 216 -0.103298 23 C py + 642 -0.103298 62 C py 656 0.103298 63 C py + 421 0.098891 42 C px 435 0.098891 43 C px + 67 0.095196 9 C px 81 0.095196 10 C px + 775 0.095196 75 C px 789 0.095196 76 C px + + Vector 141 Occ=2.000000D+00 E=-5.254398D-01 Symmetry=b1u + MO Center= -7.0D-10, 1.4D-17, -3.2D-16, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 -0.135131 28 N pz 597 -0.135131 57 N pz + 97 0.128202 11 N pz 763 0.128202 74 N pz + 41 0.114790 7 C pz 55 0.114790 8 C pz + 805 0.114790 77 C pz 819 0.114790 78 C pz + 305 -0.110241 31 C pz 319 -0.110241 32 C pz + + Vector 142 Occ=2.000000D+00 E=-5.228160D-01 Symmetry=ag + MO Center= -1.7D-09, -2.4D-11, -5.5D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.144428 3 C py 22 -0.144428 4 C py + 836 0.144428 81 C py 850 -0.144428 82 C py + 275 0.120454 29 C px 289 0.120454 30 C px + 567 -0.120454 55 C px 581 -0.120454 56 C px + 70 0.103950 9 C s 84 0.103950 10 C s + + Vector 143 Occ=2.000000D+00 E=-5.217793D-01 Symmetry=b1g + MO Center= -2.0D-12, 3.2D-09, 5.9D-22, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.147673 22 C px 215 -0.147673 23 C px + 641 0.147673 62 C px 655 -0.147673 63 C px + 141 -0.134246 16 C px 155 0.134246 17 C px + 701 -0.134246 68 C px 715 0.134246 69 C px + 421 0.102835 42 C px 435 -0.102835 43 C px + + Vector 144 Occ=2.000000D+00 E=-5.207983D-01 Symmetry=b3u + MO Center= -3.5D-10, 5.4D-13, -1.8D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.141038 3 C py 22 -0.141038 4 C py + 836 -0.141038 81 C py 850 0.141038 82 C py + 275 0.113421 29 C px 289 0.113421 30 C px + 567 0.113421 55 C px 581 0.113421 56 C px + 70 0.109308 9 C s 84 0.109308 10 C s + + Vector 145 Occ=2.000000D+00 E=-5.178188D-01 Symmetry=b2g + MO Center= -4.9D-12, 1.5D-17, 1.3D-13, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.182262 11 N pz 763 -0.182262 74 N pz + 41 0.158460 7 C pz 55 0.158460 8 C pz + 805 -0.158460 77 C pz 819 -0.158460 78 C pz + 9 0.113201 3 C pz 23 0.113201 4 C pz + 837 -0.113201 81 C pz 851 -0.113201 82 C pz + + Vector 146 Occ=2.000000D+00 E=-5.169662D-01 Symmetry=b2u + MO Center= -4.7D-14, -1.5D-11, 9.9D-23, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.128719 22 C px 215 -0.128719 23 C px + 641 -0.128719 62 C px 655 0.128719 63 C px + 114 -0.099203 14 C py 128 -0.099203 15 C py + 730 -0.099203 70 C py 744 -0.099203 71 C py + 141 -0.092129 16 C px 155 0.092129 17 C px + + Vector 147 Occ=2.000000D+00 E=-5.111114D-01 Symmetry=b1u + MO Center= -2.6D-10, 9.3D-18, -5.3D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.141585 11 N pz 763 0.141585 74 N pz + 41 0.119177 7 C pz 55 0.119177 8 C pz + 805 0.119177 77 C pz 819 0.119177 78 C pz + 263 0.114680 28 N pz 597 0.114680 57 N pz + 175 -0.093071 20 N pz 189 -0.093071 21 N pz + + Vector 148 Occ=2.000000D+00 E=-5.090256D-01 Symmetry=b1g + MO Center= 2.2D-11, 5.5D-10, 4.0D-22, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.132062 42 C px 435 -0.132062 43 C px + 142 -0.108206 16 C py 156 -0.108206 17 C py + 702 0.108206 68 C py 716 0.108206 69 C py + 391 -0.104798 39 C px 405 0.104798 40 C px + 451 -0.104798 45 C px 465 0.104798 46 C px + + Vector 149 Occ=2.000000D+00 E=-5.087997D-01 Symmetry=ag + MO Center= 1.5D-08, -1.0D-09, 4.2D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.152924 42 C py 436 -0.152924 43 C py + 141 0.132122 16 C px 155 0.132122 17 C px + 701 -0.132122 68 C px 715 -0.132122 69 C px + 201 -0.120725 22 C px 215 -0.120725 23 C px + 641 0.120725 62 C px 655 0.120725 63 C px + + Vector 150 Occ=2.000000D+00 E=-5.015094D-01 Symmetry=b3u + MO Center= -1.5D-08, -5.5D-13, 9.0D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.133313 16 C px 155 0.133313 17 C px + 701 0.133313 68 C px 715 0.133313 69 C px + 201 -0.127578 22 C px 215 -0.127578 23 C px + 641 -0.127578 62 C px 655 -0.127578 63 C px + 275 -0.119617 29 C px 289 -0.119617 30 C px + + Vector 151 Occ=2.000000D+00 E=-4.966212D-01 Symmetry=b2u + MO Center= -2.4D-12, 6.3D-10, 1.4D-24, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.140759 28 N py 275 -0.140606 29 C px + 289 0.140606 30 C px 567 0.140606 55 C px + 581 -0.140606 56 C px 596 0.140759 57 N py + 229 0.113038 24 C px 243 -0.113038 25 C px + 613 -0.113038 60 C px 627 0.113038 61 C px + + Vector 152 Occ=2.000000D+00 E=-4.948539D-01 Symmetry=ag + MO Center= 1.4D-10, 8.8D-12, 1.6D-14, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.144306 42 C py 436 -0.144306 43 C py + 392 -0.107816 39 C py 406 0.107816 40 C py + 452 -0.107816 45 C py 466 0.107816 46 C py + 173 0.100353 20 N px 187 0.100353 21 N px + 669 -0.100353 64 N px 683 -0.100353 65 N px + + Vector 153 Occ=2.000000D+00 E=-4.899278D-01 Symmetry=b3u + MO Center= -2.9D-10, 3.6D-13, 7.2D-14, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 230 -0.128347 24 C py 244 0.128347 25 C py + 614 0.128347 60 C py 628 -0.128347 61 C py + 202 0.121101 22 C py 216 -0.121101 23 C py + 642 -0.121101 62 C py 656 0.121101 63 C py + 173 -0.101001 20 N px 187 -0.101001 21 N px + + Vector 154 Occ=2.000000D+00 E=-4.888949D-01 Symmetry=b2g + MO Center= 1.8D-09, -8.8D-11, -1.6D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.204980 28 N pz 597 -0.204980 57 N pz + 305 0.139674 31 C pz 319 0.139674 32 C pz + 541 -0.139674 53 C pz 555 -0.139674 54 C pz + 267 0.125177 28 N pz 601 -0.125177 57 N pz + 393 -0.121239 39 C pz 407 -0.121239 40 C pz + + Vector 155 Occ=2.000000D+00 E=-4.878011D-01 Symmetry=ag + MO Center= -1.5D-11, 5.6D-12, 4.8D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 -0.123508 42 C py 436 0.123508 43 C py + 230 0.120408 24 C py 244 -0.120408 25 C py + 614 0.120408 60 C py 628 -0.120408 61 C py + 202 -0.104744 22 C py 216 0.104744 23 C py + 642 -0.104744 62 C py 656 0.104744 63 C py + + Vector 156 Occ=2.000000D+00 E=-4.855513D-01 Symmetry=b1g + MO Center= 3.4D-12, 1.8D-10, -1.5D-21, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.160622 42 C px 435 -0.160622 43 C px + 262 0.147924 28 N py 596 -0.147924 57 N py + 391 -0.142473 39 C px 405 0.142473 40 C px + 451 -0.142473 45 C px 465 0.142473 46 C px + 363 0.134058 37 N px 377 -0.134058 38 N px + + Vector 157 Occ=2.000000D+00 E=-4.788929D-01 Symmetry=b3g + MO Center= 8.1D-09, 8.3D-11, -5.5D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.204241 37 N pz 379 -0.204241 38 N pz + 481 0.204241 47 N pz 495 -0.204241 48 N pz + 369 0.126842 37 N pz 383 -0.126842 38 N pz + 485 0.126842 47 N pz 499 -0.126842 48 N pz + 423 0.124176 42 C pz 437 -0.124176 43 C pz + + Vector 158 Occ=2.000000D+00 E=-4.767383D-01 Symmetry=b2u + MO Center= 1.3D-13, -2.8D-11, 9.0D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.153505 29 C py 290 0.153505 30 C py + 568 0.153505 55 C py 582 0.153505 56 C py + 304 -0.149321 31 C py 318 -0.149321 32 C py + 540 -0.149321 53 C py 554 -0.149321 54 C py + 230 -0.128337 24 C py 244 -0.128337 25 C py + + Vector 159 Occ=2.000000D+00 E=-4.763152D-01 Symmetry=b3u + MO Center= 1.9D-10, -6.7D-13, 2.3D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.196200 3 C py 22 -0.196200 4 C py + 836 -0.196200 81 C py 850 0.196200 82 C py + 114 -0.113037 14 C py 128 0.113037 15 C py + 730 0.113037 70 C py 744 -0.113037 71 C py + 142 0.102957 16 C py 156 -0.102957 17 C py + + Vector 160 Occ=2.000000D+00 E=-4.762336D-01 Symmetry=ag + MO Center= -1.1D-10, 8.0D-13, 1.5D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.194066 3 C py 22 -0.194066 4 C py + 836 0.194066 81 C py 850 -0.194066 82 C py + 114 -0.112887 14 C py 128 0.112887 15 C py + 730 -0.112887 70 C py 744 0.112887 71 C py + 142 0.104164 16 C py 156 -0.104164 17 C py + + Vector 161 Occ=2.000000D+00 E=-4.756363D-01 Symmetry=b1g + MO Center= -1.1D-11, -1.1D-11, -2.7D-21, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.145348 29 C py 290 0.145348 30 C py + 568 -0.145348 55 C py 582 -0.145348 56 C py + 304 -0.143256 31 C py 318 -0.143256 32 C py + 540 0.143256 53 C py 554 0.143256 54 C py + 230 -0.131681 24 C py 244 -0.131681 25 C py + + Vector 162 Occ=2.000000D+00 E=-4.708327D-01 Symmetry=b2u + MO Center= 1.6D-12, 2.8D-10, -1.6D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.187068 11 N py 762 0.187068 74 N py + 68 0.132368 9 C py 82 0.132368 10 C py + 776 0.132368 75 C py 790 0.132368 76 C py + 40 -0.122202 7 C py 54 -0.122202 8 C py + 804 -0.122202 77 C py 818 -0.122202 78 C py + + Vector 163 Occ=2.000000D+00 E=-4.707508D-01 Symmetry=b1g + MO Center= 1.7D-11, 1.7D-10, -6.6D-22, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.187020 11 N py 762 -0.187020 74 N py + 68 0.132340 9 C py 82 0.132340 10 C py + 776 -0.132340 75 C py 790 -0.132340 76 C py + 40 -0.122223 7 C py 54 -0.122223 8 C py + 804 0.122223 77 C py 818 0.122223 78 C py + + Vector 164 Occ=2.000000D+00 E=-4.649743D-01 Symmetry=au + MO Center= -4.4D-09, -6.3D-11, -2.2D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.198964 37 N pz 379 -0.198964 38 N pz + 481 -0.198964 47 N pz 495 0.198964 48 N pz + 337 0.129384 35 C pz 351 -0.129384 36 C pz + 509 -0.129384 49 C pz 523 0.129384 50 C pz + 369 0.123939 37 N pz 383 -0.123939 38 N pz + + Vector 165 Occ=2.000000D+00 E=-4.600668D-01 Symmetry=b1g + MO Center= 1.8D-12, -2.5D-12, 3.9D-13, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.173630 3 C px 21 -0.173630 4 C px + 835 0.173630 81 C px 849 -0.173630 82 C px + 39 -0.146759 7 C px 53 0.146759 8 C px + 803 -0.146759 77 C px 817 0.146759 78 C px + 40 0.120782 7 C py 54 0.120782 8 C py + + Vector 166 Occ=2.000000D+00 E=-4.600667D-01 Symmetry=b2u + MO Center= -5.2D-13, 1.4D-10, 7.3D-14, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.173626 3 C px 21 -0.173626 4 C px + 835 -0.173626 81 C px 849 0.173626 82 C px + 39 -0.146750 7 C px 53 0.146750 8 C px + 803 0.146750 77 C px 817 -0.146750 78 C px + 40 0.120799 7 C py 54 0.120799 8 C py + + Vector 167 Occ=2.000000D+00 E=-4.386020D-01 Symmetry=b3g + MO Center= -3.5D-09, -2.9D-13, 1.3D-14, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.127646 9 C pz 83 -0.127646 10 C pz + 777 0.127646 75 C pz 791 -0.127646 76 C pz + 277 -0.123037 29 C pz 291 0.123037 30 C pz + 569 -0.123037 55 C pz 583 0.123037 56 C pz + 115 0.108901 14 C pz 129 -0.108901 15 C pz + + Vector 168 Occ=2.000000D+00 E=-4.343946D-01 Symmetry=b1g + MO Center= -2.5D-12, 3.4D-12, -1.4D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.272147 37 N py 378 0.272147 38 N py + 480 -0.272147 47 N py 494 -0.272147 48 N py + 368 0.201682 37 N py 382 0.201682 38 N py + 484 -0.201682 47 N py 498 -0.201682 48 N py + 394 0.120618 39 C s 408 -0.120618 40 C s + + Vector 169 Occ=2.000000D+00 E=-4.323124D-01 Symmetry=au + MO Center= 7.4D-10, -5.4D-10, 1.7D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.133773 37 N pz 379 -0.133773 38 N pz + 481 -0.133773 47 N pz 495 0.133773 48 N pz + 69 0.131535 9 C pz 83 -0.131535 10 C pz + 777 -0.131535 75 C pz 791 0.131535 76 C pz + 231 -0.106171 24 C pz 245 0.106171 25 C pz + + Vector 170 Occ=2.000000D+00 E=-4.318203D-01 Symmetry=b2u + MO Center= 3.2D-13, 3.2D-11, -1.5D-13, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.273746 37 N py 378 0.273746 38 N py + 480 0.273746 47 N py 494 0.273746 48 N py + 368 0.199154 37 N py 382 0.199154 38 N py + 484 0.199154 47 N py 498 0.199154 48 N py + 338 0.120848 35 C s 352 -0.120848 36 C s + + Vector 171 Occ=2.000000D+00 E=-4.237254D-01 Symmetry=b1u + MO Center= -1.9D-09, 9.2D-13, -1.1D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 -0.160697 35 C pz 351 -0.160697 36 C pz + 509 -0.160697 49 C pz 523 -0.160697 50 C pz + 263 0.149291 28 N pz 597 0.149291 57 N pz + 423 0.142719 42 C pz 437 0.142719 43 C pz + 365 -0.113434 37 N pz 379 -0.113434 38 N pz + + Vector 172 Occ=2.000000D+00 E=-3.982514D-01 Symmetry=ag + MO Center= -1.5D-10, 4.5D-13, -1.6D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 261 0.324171 28 N px 595 -0.324171 57 N px + 265 0.241584 28 N px 599 -0.241584 57 N px + 338 -0.149205 35 C s 352 -0.149205 36 C s + 510 -0.149205 49 C s 524 -0.149205 50 C s + 364 0.126791 37 N py 378 -0.126791 38 N py + + Vector 173 Occ=2.000000D+00 E=-3.956674D-01 Symmetry=b3u + MO Center= -1.8D-10, -3.6D-13, -1.9D-13, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 261 0.321468 28 N px 595 0.321468 57 N px + 265 0.240784 28 N px 599 0.240784 57 N px + 338 -0.142663 35 C s 352 -0.142663 36 C s + 510 0.142663 49 C s 524 0.142663 50 C s + 364 0.129011 37 N py 378 -0.129011 38 N py + + Vector 174 Occ=2.000000D+00 E=-3.868644D-01 Symmetry=b2g + MO Center= -3.5D-12, 6.8D-10, 6.7D-15, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.144781 14 C pz 129 0.144781 15 C pz + 231 -0.145157 24 C pz 245 -0.145157 25 C pz + 615 0.145157 60 C pz 629 0.145157 61 C pz + 731 -0.144781 70 C pz 745 -0.144781 71 C pz + 69 0.109174 9 C pz 83 0.109174 10 C pz + + Vector 175 Occ=2.000000D+00 E=-3.848238D-01 Symmetry=b3g + MO Center= -8.3D-10, -1.3D-12, -3.8D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 305 0.133530 31 C pz 319 -0.133530 32 C pz + 541 0.133530 53 C pz 555 -0.133530 54 C pz + 41 0.129611 7 C pz 55 -0.129611 8 C pz + 805 0.129611 77 C pz 819 -0.129611 78 C pz + 69 0.122972 9 C pz 83 -0.122972 10 C pz + + Vector 176 Occ=2.000000D+00 E=-3.830868D-01 Symmetry=b1u + MO Center= 1.3D-09, -1.2D-10, 6.2D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.160882 28 N pz 597 0.160882 57 N pz + 231 -0.138658 24 C pz 245 -0.138658 25 C pz + 615 -0.138658 60 C pz 629 -0.138658 61 C pz + 115 0.135579 14 C pz 129 0.135579 15 C pz + 731 0.135579 70 C pz 745 0.135579 71 C pz + + Vector 177 Occ=2.000000D+00 E=-3.761099D-01 Symmetry=au + MO Center= 2.3D-09, -6.7D-10, -2.6D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.129416 7 C pz 55 -0.129416 8 C pz + 805 -0.129416 77 C pz 819 0.129416 78 C pz + 305 0.128772 31 C pz 319 -0.128772 32 C pz + 541 -0.128772 53 C pz 555 0.128772 54 C pz + 277 0.126714 29 C pz 291 -0.126714 30 C pz + + Vector 178 Occ=2.000000D+00 E=-3.733663D-01 Symmetry=b3u + MO Center= -2.0D-11, -5.1D-13, 1.4D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.349148 11 N px 761 0.349148 74 N px + 99 0.252205 11 N px 765 0.252205 74 N px + 98 0.151621 11 N s 764 -0.151621 74 N s + 39 -0.121584 7 C px 53 -0.121584 8 C px + 803 -0.121584 77 C px 817 -0.121584 78 C px + + Vector 179 Occ=2.000000D+00 E=-3.733646D-01 Symmetry=ag + MO Center= 1.8D-11, 1.1D-13, 9.6D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.349137 11 N px 761 -0.349137 74 N px + 99 0.252147 11 N px 765 -0.252147 74 N px + 98 0.151662 11 N s 764 0.151662 74 N s + 39 -0.121583 7 C px 53 -0.121583 8 C px + 803 0.121583 77 C px 817 0.121583 78 C px + + Vector 180 Occ=2.000000D+00 E=-3.705123D-01 Symmetry=b2g + MO Center= -7.2D-10, 4.4D-10, 2.9D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.189445 20 N pz 189 0.189445 21 N pz + 671 -0.189445 64 N pz 685 -0.189445 65 N pz + 143 -0.168994 16 C pz 157 -0.168994 17 C pz + 703 0.168994 68 C pz 717 0.168994 69 C pz + 203 -0.164150 22 C pz 217 -0.164150 23 C pz + + Vector 181 Occ=2.000000D+00 E=-3.699827D-01 Symmetry=b1u + MO Center= 1.6D-12, 7.3D-13, -4.0D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.191853 20 N pz 189 0.191853 21 N pz + 671 0.191853 64 N pz 685 0.191853 65 N pz + 143 -0.171882 16 C pz 157 -0.171882 17 C pz + 703 -0.171882 68 C pz 717 -0.171882 69 C pz + 203 -0.158309 22 C pz 217 -0.158309 23 C pz + + Vector 182 Occ=2.000000D+00 E=-3.690837D-01 Symmetry=b3g + MO Center= -7.7D-10, 4.2D-11, 3.3D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.196033 20 N pz 189 -0.196033 21 N pz + 671 0.196033 64 N pz 685 -0.196033 65 N pz + 143 -0.167783 16 C pz 157 0.167783 17 C pz + 703 -0.167783 68 C pz 717 0.167783 69 C pz + 203 -0.165534 22 C pz 217 0.165534 23 C pz + + Vector 183 Occ=2.000000D+00 E=-3.687304D-01 Symmetry=au + MO Center= 1.0D-13, -2.2D-12, -4.5D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.206286 20 N pz 189 -0.206286 21 N pz + 671 -0.206286 64 N pz 685 0.206286 65 N pz + 179 0.164024 20 N pz 193 -0.164024 21 N pz + 675 -0.164024 64 N pz 689 0.164024 65 N pz + 143 -0.155862 16 C pz 157 0.155862 17 C pz + + Vector 184 Occ=2.000000D+00 E=-3.488440D-01 Symmetry=b3u + MO Center= -3.6D-12, 6.7D-14, 1.3D-12, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.214537 37 N py 378 -0.214537 38 N py + 480 -0.214537 47 N py 494 0.214537 48 N py + 368 0.170875 37 N py 382 -0.170875 38 N py + 484 -0.170875 47 N py 498 0.170875 48 N py + 336 -0.161363 35 C py 350 0.161363 36 C py + + Vector 185 Occ=2.000000D+00 E=-3.482219D-01 Symmetry=ag + MO Center= -1.3D-12, 6.5D-13, -4.9D-13, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.211293 37 N py 378 -0.211293 38 N py + 480 0.211293 47 N py 494 -0.211293 48 N py + 368 0.169641 37 N py 382 -0.169641 38 N py + 484 0.169641 47 N py 498 -0.169641 48 N py + 336 -0.154227 35 C py 350 0.154227 36 C py + + Vector 186 Occ=2.000000D+00 E=-3.423692D-01 Symmetry=b2g + MO Center= 5.3D-11, 1.8D-11, 3.2D-15, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -0.247045 11 N pz 763 0.247045 74 N pz + 9 0.225787 3 C pz 23 0.225787 4 C pz + 837 -0.225787 81 C pz 851 -0.225787 82 C pz + 101 -0.186494 11 N pz 767 0.186494 74 N pz + 13 0.167340 3 C pz 27 0.167340 4 C pz + + Vector 187 Occ=2.000000D+00 E=-3.420884D-01 Symmetry=b1u + MO Center= 1.9D-12, 1.5D-12, 3.1D-14, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.252042 11 N pz 763 0.252042 74 N pz + 9 -0.226905 3 C pz 23 -0.226905 4 C pz + 837 -0.226905 81 C pz 851 -0.226905 82 C pz + 101 0.190113 11 N pz 767 0.190113 74 N pz + 13 -0.168369 3 C pz 27 -0.168369 4 C pz + + Vector 188 Occ=2.000000D+00 E=-3.362505D-01 Symmetry=b2g + MO Center= -7.5D-10, 1.5D-11, 2.5D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 393 0.222200 39 C pz 407 0.222200 40 C pz + 453 -0.222200 45 C pz 467 -0.222200 46 C pz + 337 -0.177906 35 C pz 351 -0.177906 36 C pz + 509 0.177906 49 C pz 523 0.177906 50 C pz + 263 0.174925 28 N pz 597 -0.174925 57 N pz + + Vector 189 Occ=2.000000D+00 E=-3.250807D-01 Symmetry=b3g + MO Center= -1.8D-09, 8.4D-12, 1.7D-13, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 423 0.275338 42 C pz 437 -0.275338 43 C pz + 427 0.209740 42 C pz 441 -0.209740 43 C pz + 365 -0.137344 37 N pz 379 0.137344 38 N pz + 481 -0.137344 47 N pz 495 0.137344 48 N pz + 393 0.104226 39 C pz 407 -0.104226 40 C pz + + Vector 190 Occ=2.000000D+00 E=-2.662613D-01 Symmetry=b1u + MO Center= -3.1D-12, 1.4D-12, -1.3D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.167512 29 C pz 291 0.167512 30 C pz + 569 0.167512 55 C pz 583 0.167512 56 C pz + 263 -0.160111 28 N pz 597 -0.160111 57 N pz + 69 0.155345 9 C pz 83 0.155345 10 C pz + 777 0.155345 75 C pz 791 0.155345 76 C pz + + Vector 191 Occ=2.000000D+00 E=-2.658672D-01 Symmetry=b2g + MO Center= 1.4D-10, 2.7D-10, 2.0D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.168444 29 C pz 291 0.168444 30 C pz + 569 -0.168444 55 C pz 583 -0.168444 56 C pz + 69 0.156089 9 C pz 83 0.156089 10 C pz + 777 -0.156089 75 C pz 791 -0.156089 76 C pz + 263 -0.150648 28 N pz 597 0.150648 57 N pz + + Vector 192 Occ=2.000000D+00 E=-2.627261D-01 Symmetry=au + MO Center= -2.8D-12, -7.7D-13, 1.7D-15, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.147532 7 C pz 55 -0.147532 8 C pz + 805 -0.147532 77 C pz 819 0.147532 78 C pz + 115 -0.142009 14 C pz 129 0.142009 15 C pz + 731 0.142009 70 C pz 745 -0.142009 71 C pz + 305 -0.138045 31 C pz 319 0.138045 32 C pz + + Vector 193 Occ=2.000000D+00 E=-2.554458D-01 Symmetry=b3g + MO Center= 1.0D-10, -2.3D-11, -3.0D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.139691 7 C pz 55 -0.139691 8 C pz + 805 0.139691 77 C pz 819 -0.139691 78 C pz + 115 -0.137500 14 C pz 129 0.137500 15 C pz + 305 -0.137480 31 C pz 319 0.137480 32 C pz + 541 -0.137480 53 C pz 555 0.137480 54 C pz + + Vector 194 Occ=0.000000D+00 E=-5.567150D-02 Symmetry=b1u + MO Center= 4.3D-14, 9.2D-11, 6.7D-14, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.185965 28 N pz 597 0.185965 57 N pz + 267 0.184573 28 N pz 601 0.184573 57 N pz + 365 0.151808 37 N pz 379 0.151808 38 N pz + 481 0.151808 47 N pz 495 0.151808 48 N pz + 427 -0.144858 42 C pz 441 -0.144858 43 C pz + + Vector 195 Occ=0.000000D+00 E=-4.359595D-02 Symmetry=b2g + MO Center= 1.1D-08, -4.7D-10, -2.1D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.149678 28 N pz 601 -0.149678 57 N pz + 263 0.148912 28 N pz 597 -0.148912 57 N pz + 73 0.143719 9 C pz 87 0.143719 10 C pz + 781 -0.143719 75 C pz 795 -0.143719 76 C pz + 69 0.140687 9 C pz 83 0.140687 10 C pz + + Vector 196 Occ=0.000000D+00 E=-4.020692D-02 Symmetry=au + MO Center= -2.5D-11, 8.6D-11, 1.6D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.123980 20 N pz 193 -0.123980 21 N pz + 675 -0.123980 64 N pz 689 0.123980 65 N pz + 305 0.120614 31 C pz 319 -0.120614 32 C pz + 541 -0.120614 53 C pz 555 0.120614 54 C pz + 309 0.115611 31 C pz 323 -0.115611 32 C pz + + Vector 197 Occ=0.000000D+00 E=-3.109942D-02 Symmetry=b3g + MO Center= 3.0D-13, 1.2D-13, -1.5D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 305 0.137339 31 C pz 309 0.136926 31 C pz + 319 -0.137339 32 C pz 323 -0.136926 32 C pz + 541 0.137339 53 C pz 545 0.136926 53 C pz + 555 -0.137339 54 C pz 559 -0.136926 54 C pz + 179 0.130508 20 N pz 193 -0.130508 21 N pz + + Vector 198 Occ=0.000000D+00 E=-2.818656D-02 Symmetry=b1u + MO Center= -1.1D-08, 2.7D-11, 4.7D-14, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.152911 42 C pz 441 -0.152911 43 C pz + 369 0.148989 37 N pz 383 0.148989 38 N pz + 423 -0.149334 42 C pz 437 -0.149334 43 C pz + 485 0.148989 47 N pz 499 0.148989 48 N pz + 365 0.144592 37 N pz 379 0.144592 38 N pz + + Vector 199 Occ=0.000000D+00 E= 2.020724D-02 Symmetry=b2g + MO Center= -1.1D-12, 3.1D-12, 1.9D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.265897 37 N pz 383 0.265897 38 N pz + 485 -0.265897 47 N pz 499 -0.265897 48 N pz + 365 0.249518 37 N pz 379 0.249518 38 N pz + 481 -0.249518 47 N pz 495 -0.249518 48 N pz + 341 -0.143061 35 C pz 355 -0.143061 36 C pz + + Vector 200 Occ=0.000000D+00 E= 3.675752D-02 Symmetry=au + MO Center= 1.3D-08, 2.9D-10, 6.6D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.197522 39 C pz 411 -0.197522 40 C pz + 457 -0.197522 45 C pz 471 0.197522 46 C pz + 393 0.173634 39 C pz 407 -0.173634 40 C pz + 453 -0.173634 45 C pz 467 0.173634 46 C pz + 341 -0.162968 35 C pz 355 0.162968 36 C pz + + Vector 201 Occ=0.000000D+00 E= 5.696611D-02 Symmetry=b3g + MO Center= -1.3D-08, -6.5D-13, 2.5D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.163834 22 C pz 221 0.163834 23 C pz + 647 -0.163834 62 C pz 661 0.163834 63 C pz + 147 0.154539 16 C pz 161 -0.154539 17 C pz + 707 0.154539 68 C pz 721 -0.154539 69 C pz + 13 0.151786 3 C pz 27 -0.151786 4 C pz + + Vector 202 Occ=0.000000D+00 E= 8.855798D-02 Symmetry=au + MO Center= -7.2D-12, 6.6D-11, 4.1D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.247807 39 C pz 411 -0.247807 40 C pz + 457 -0.247807 45 C pz 471 0.247807 46 C pz + 393 0.207662 39 C pz 407 -0.207662 40 C pz + 453 -0.207662 45 C pz 467 0.207662 46 C pz + 309 0.173465 31 C pz 323 -0.173465 32 C pz + + Vector 203 Occ=0.000000D+00 E= 9.192971D-02 Symmetry=b1u + MO Center= 3.6D-10, -1.3D-10, 3.9D-13, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.451538 42 C pz 441 0.451538 43 C pz + 423 0.296419 42 C pz 437 0.296419 43 C pz + 397 -0.272226 39 C pz 411 -0.272226 40 C pz + 457 -0.272226 45 C pz 471 -0.272226 46 C pz + 393 -0.191231 39 C pz 407 -0.191231 40 C pz + + Vector 204 Occ=0.000000D+00 E= 1.248794D-01 Symmetry=b1u + MO Center= -4.3D-12, 1.4D-12, -3.5D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.204397 24 C pz 249 0.204397 25 C pz + 619 0.204397 60 C pz 633 0.204397 61 C pz + 119 0.202537 14 C pz 133 0.202537 15 C pz + 735 0.202537 70 C pz 749 0.202537 71 C pz + 179 -0.194052 20 N pz 193 -0.194052 21 N pz + + Vector 205 Occ=0.000000D+00 E= 1.250808D-01 Symmetry=b2g + MO Center= -3.5D-10, 5.1D-12, 1.6D-15, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.204384 14 C pz 133 0.204384 15 C pz + 235 0.205294 24 C pz 249 0.205294 25 C pz + 619 -0.205294 60 C pz 633 -0.205294 61 C pz + 735 -0.204384 70 C pz 749 -0.204384 71 C pz + 179 -0.195277 20 N pz 193 -0.195277 21 N pz + + Vector 206 Occ=0.000000D+00 E= 1.525176D-01 Symmetry=b1u + MO Center= -5.4D-12, -2.2D-12, 2.5D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.292984 22 C pz 221 -0.292984 23 C pz + 647 -0.292984 62 C pz 661 -0.292984 63 C pz + 147 0.291021 16 C pz 161 0.291021 17 C pz + 707 0.291021 68 C pz 721 0.291021 69 C pz + 143 0.170906 16 C pz 157 0.170906 17 C pz + + Vector 207 Occ=0.000000D+00 E= 1.526977D-01 Symmetry=b2g + MO Center= -1.9D-11, 1.8D-11, 8.1D-15, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.294176 22 C pz 221 -0.294176 23 C pz + 647 0.294176 62 C pz 661 0.294176 63 C pz + 147 0.290494 16 C pz 161 0.290494 17 C pz + 707 -0.290494 68 C pz 721 -0.290494 69 C pz + 203 -0.171780 22 C pz 217 -0.171780 23 C pz + + Vector 208 Occ=0.000000D+00 E= 1.530073D-01 Symmetry=b3g + MO Center= 5.1D-11, 1.8D-11, 4.8D-13, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.320997 3 C pz 27 -0.320997 4 C pz + 841 0.320997 81 C pz 855 -0.320997 82 C pz + 9 0.192869 3 C pz 23 -0.192869 4 C pz + 837 0.192869 81 C pz 851 -0.192869 82 C pz + 119 0.177307 14 C pz 133 -0.177307 15 C pz + + Vector 209 Occ=0.000000D+00 E= 1.580364D-01 Symmetry=au + MO Center= 1.9D-12, -3.6D-12, 1.6D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.358348 3 C pz 27 -0.358348 4 C pz + 841 -0.358348 81 C pz 855 0.358348 82 C pz + 9 0.214067 3 C pz 23 -0.214067 4 C pz + 837 -0.214067 81 C pz 851 0.214067 82 C pz + 147 -0.202208 16 C pz 161 0.202208 17 C pz + + Vector 210 Occ=0.000000D+00 E= 1.687204D-01 Symmetry=b3g + MO Center= -4.7D-11, 2.5D-11, 1.8D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.251108 22 C pz 221 -0.251108 23 C pz + 647 0.251108 62 C pz 661 -0.251108 63 C pz + 147 -0.219583 16 C pz 161 0.219583 17 C pz + 707 -0.219583 68 C pz 721 0.219583 69 C pz + 341 -0.215681 35 C pz 355 0.215681 36 C pz + + Vector 211 Occ=0.000000D+00 E= 1.762386D-01 Symmetry=ag + MO Center= -1.4D-12, 3.5D-13, -4.9D-15, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.487685 18 H s 170 0.487685 19 H s + 696 0.487685 66 H s 698 0.487685 67 H s + 34 0.351003 5 H s 36 0.351003 6 H s + 830 0.351003 79 H s 832 0.351003 80 H s + 176 -0.334674 20 N s 190 -0.334674 21 N s + + Vector 212 Occ=0.000000D+00 E= 1.763055D-01 Symmetry=b3u + MO Center= -4.7D-13, -6.6D-14, -2.8D-14, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.483980 18 H s 170 0.483980 19 H s + 696 -0.483980 66 H s 698 -0.483980 67 H s + 34 0.354086 5 H s 36 0.354086 6 H s + 830 -0.354086 79 H s 832 -0.354086 80 H s + 176 -0.332859 20 N s 190 -0.332859 21 N s + + Vector 213 Occ=0.000000D+00 E= 1.905196D-01 Symmetry=au + MO Center= -5.4D-13, -3.2D-12, -2.9D-15, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.328807 24 C pz 249 -0.328807 25 C pz + 619 -0.328807 60 C pz 633 0.328807 61 C pz + 207 -0.289022 22 C pz 221 0.289022 23 C pz + 647 0.289022 62 C pz 661 -0.289022 63 C pz + 281 -0.261832 29 C pz 295 0.261832 30 C pz + + Vector 214 Occ=0.000000D+00 E= 1.944441D-01 Symmetry=ag + MO Center= 2.0D-12, 1.7D-12, 1.6D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.471856 5 H s 36 0.471856 6 H s + 830 0.471856 79 H s 832 0.471856 80 H s + 418 -0.425488 41 H s 448 -0.425488 44 H s + 168 -0.416411 18 H s 170 -0.416411 19 H s + 696 -0.416411 66 H s 698 -0.416411 67 H s + + Vector 215 Occ=0.000000D+00 E= 1.970814D-01 Symmetry=b3u + MO Center= -3.6D-13, -4.4D-13, 4.2D-14, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.587175 5 H s 36 0.587175 6 H s + 830 -0.587175 79 H s 832 -0.587175 80 H s + 168 -0.468634 18 H s 170 -0.468634 19 H s + 696 0.468634 66 H s 698 0.468634 67 H s + 70 -0.444997 9 C s 84 -0.444997 10 C s + + Vector 216 Occ=0.000000D+00 E= 1.982714D-01 Symmetry=b2u + MO Center= -3.8D-13, 5.0D-13, -5.5D-17, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.510631 5 H s 36 -0.510631 6 H s + 830 0.510631 79 H s 832 -0.510631 80 H s + 330 0.482801 33 H s 332 -0.482801 34 H s + 534 0.482801 51 H s 536 -0.482801 52 H s + 108 0.450004 12 H s 110 -0.450004 13 H s + + Vector 217 Occ=0.000000D+00 E= 1.984097D-01 Symmetry=b1g + MO Center= 6.0D-14, -3.0D-12, 1.7D-15, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.514778 5 H s 36 -0.514778 6 H s + 830 -0.514778 79 H s 832 0.514778 80 H s + 330 0.478213 33 H s 332 -0.478213 34 H s + 534 -0.478213 51 H s 536 0.478213 52 H s + 108 0.453330 12 H s 110 -0.453330 13 H s + + Vector 218 Occ=0.000000D+00 E= 2.047848D-01 Symmetry=ag + MO Center= 1.3D-12, -5.1D-14, -8.1D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.667117 41 H s 448 0.667117 44 H s + 34 0.461181 5 H s 36 0.461181 6 H s + 830 0.461181 79 H s 832 0.461181 80 H s + 330 -0.430267 33 H s 332 -0.430267 34 H s + 534 -0.430267 51 H s 536 -0.430267 52 H s + + Vector 219 Occ=0.000000D+00 E= 2.099935D-01 Symmetry=b3g + MO Center= 2.5D-08, -5.7D-10, 3.7D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.236847 29 C pz 295 -0.236847 30 C pz + 573 0.236847 55 C pz 587 -0.236847 56 C pz + 235 -0.213531 24 C pz 249 0.213531 25 C pz + 619 -0.213531 60 C pz 633 0.213531 61 C pz + 309 -0.210561 31 C pz 323 0.210561 32 C pz + + Vector 220 Occ=0.000000D+00 E= 2.106180D-01 Symmetry=b3u + MO Center= -1.1D-08, -1.6D-10, 1.8D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 330 0.736055 33 H s 332 0.736055 34 H s + 534 -0.736055 51 H s 536 -0.736055 52 H s + 279 -0.402014 29 C px 293 -0.402014 30 C px + 571 -0.402014 55 C px 585 -0.402014 56 C px + 256 0.396230 26 H s 258 0.396230 27 H s + + Vector 221 Occ=0.000000D+00 E= 2.174393D-01 Symmetry=ag + MO Center= 1.1D-08, -6.8D-09, -9.5D-14, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.876300 41 H s 448 0.876300 44 H s + 330 0.517480 33 H s 332 0.517480 34 H s + 534 0.517480 51 H s 536 0.517480 52 H s + 424 -0.499253 42 C s 438 -0.499253 43 C s + 426 0.482247 42 C py 440 -0.482247 43 C py + + Vector 222 Occ=0.000000D+00 E= 2.180659D-01 Symmetry=au + MO Center= 6.7D-08, -1.2D-09, -8.3D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.335119 9 C pz 87 -0.335119 10 C pz + 781 -0.335119 75 C pz 795 0.335119 76 C pz + 119 -0.310118 14 C pz 133 0.310118 15 C pz + 735 0.310118 70 C pz 749 -0.310118 71 C pz + 45 -0.299643 7 C pz 59 0.299643 8 C pz + + Vector 223 Occ=0.000000D+00 E= 2.219514D-01 Symmetry=b3g + MO Center= -9.1D-08, 2.0D-12, -1.3D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.270095 9 C pz 87 -0.270095 10 C pz + 781 0.270095 75 C pz 795 -0.270095 76 C pz + 119 -0.257639 14 C pz 133 0.257639 15 C pz + 735 -0.257639 70 C pz 749 0.257639 71 C pz + 45 -0.234105 7 C pz 59 0.234105 8 C pz + + Vector 224 Occ=0.000000D+00 E= 2.249598D-01 Symmetry=b2u + MO Center= 5.8D-13, 5.9D-09, 1.4D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.887633 41 H s 448 -0.887633 44 H s + 426 0.864917 42 C py 440 0.864917 43 C py + 34 -0.593750 5 H s 36 0.593750 6 H s + 830 -0.593750 79 H s 832 0.593750 80 H s + 395 -0.559525 39 C px 409 0.559525 40 C px + + Vector 225 Occ=0.000000D+00 E= 2.266280D-01 Symmetry=b1g + MO Center= 1.5D-12, -2.1D-12, 7.6D-13, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.697732 5 H s 36 -0.697732 6 H s + 830 -0.697732 79 H s 832 0.697732 80 H s + 330 -0.569183 33 H s 332 0.569183 34 H s + 534 0.569183 51 H s 536 -0.569183 52 H s + 256 -0.474504 26 H s 258 0.474504 27 H s + + Vector 226 Occ=0.000000D+00 E= 2.301298D-01 Symmetry=b2u + MO Center= 1.4D-12, 5.3D-10, -4.8D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 1.370459 41 H s 448 -1.370459 44 H s + 426 1.298444 42 C py 440 1.298444 43 C py + 395 -0.774809 39 C px 409 0.774809 40 C px + 455 0.774809 45 C px 469 -0.774809 46 C px + 394 -0.620915 39 C s 408 0.620915 40 C s + + Vector 227 Occ=0.000000D+00 E= 2.335770D-01 Symmetry=b1u + MO Center= 9.9D-13, 4.8D-10, -8.3D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.358971 7 C pz 59 0.358971 8 C pz + 809 0.358971 77 C pz 823 0.358971 78 C pz + 73 -0.335223 9 C pz 87 -0.335223 10 C pz + 781 -0.335223 75 C pz 795 -0.335223 76 C pz + 101 -0.310873 11 N pz 767 -0.310873 74 N pz + + Vector 228 Occ=0.000000D+00 E= 2.336033D-01 Symmetry=b2g + MO Center= 2.3D-13, 1.2D-09, 3.7D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.361646 7 C pz 59 0.361646 8 C pz + 809 -0.361646 77 C pz 823 -0.361646 78 C pz + 73 -0.338187 9 C pz 87 -0.338187 10 C pz + 781 0.338187 75 C pz 795 0.338187 76 C pz + 101 -0.313263 11 N pz 767 0.313263 74 N pz + + Vector 229 Occ=0.000000D+00 E= 2.340326D-01 Symmetry=b3u + MO Center= -1.0D-09, -6.0D-15, 5.0D-15, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.705446 12 H s 110 0.705446 13 H s + 756 -0.705446 72 H s 758 -0.705446 73 H s + 2 -0.609538 1 H s 4 -0.609538 2 H s + 862 0.609538 83 H s 864 0.609538 84 H s + 144 -0.539873 16 C s 158 -0.539873 17 C s + + Vector 230 Occ=0.000000D+00 E= 2.344154D-01 Symmetry=ag + MO Center= 6.0D-10, -9.6D-14, 3.6D-15, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.708759 12 H s 110 0.708759 13 H s + 756 0.708759 72 H s 758 0.708759 73 H s + 2 -0.601784 1 H s 4 -0.601784 2 H s + 862 -0.601784 83 H s 864 -0.601784 84 H s + 144 -0.551155 16 C s 158 -0.551155 17 C s + + Vector 231 Occ=0.000000D+00 E= 2.356305D-01 Symmetry=b1g + MO Center= -3.7D-13, -6.1D-11, -2.2D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.685027 12 H s 110 -0.685027 13 H s + 756 -0.685027 72 H s 758 0.685027 73 H s + 144 -0.580172 16 C s 158 0.580172 17 C s + 704 0.580172 68 C s 718 -0.580172 69 C s + 330 -0.555015 33 H s 332 0.555015 34 H s + + Vector 232 Occ=0.000000D+00 E= 2.360064D-01 Symmetry=b1u + MO Center= -1.0D-12, 1.0D-10, 2.2D-13, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 -0.351508 31 C pz 323 -0.351508 32 C pz + 545 -0.351508 53 C pz 559 -0.351508 54 C pz + 281 0.337008 29 C pz 295 0.337008 30 C pz + 573 0.337008 55 C pz 587 0.337008 56 C pz + 267 0.297557 28 N pz 601 0.297557 57 N pz + + Vector 233 Occ=0.000000D+00 E= 2.361532D-01 Symmetry=b2u + MO Center= -1.7D-13, 1.4D-10, -9.6D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.658154 12 H s 110 -0.658154 13 H s + 756 0.658154 72 H s 758 -0.658154 73 H s + 144 -0.551045 16 C s 158 0.551045 17 C s + 704 -0.551045 68 C s 718 0.551045 69 C s + 330 -0.545771 33 H s 332 0.545771 34 H s + + Vector 234 Occ=0.000000D+00 E= 2.364245D-01 Symmetry=b2g + MO Center= -4.6D-12, 9.8D-11, -9.1D-14, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 -0.355102 31 C pz 323 -0.355102 32 C pz + 545 0.355102 53 C pz 559 0.355102 54 C pz + 281 0.338548 29 C pz 295 0.338548 30 C pz + 573 -0.338548 55 C pz 587 -0.338548 56 C pz + 267 0.300122 28 N pz 601 -0.300122 57 N pz + + Vector 235 Occ=0.000000D+00 E= 2.530506D-01 Symmetry=b3u + MO Center= 6.1D-11, -5.9D-14, 3.3D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.790240 26 H s 258 0.790240 27 H s + 608 -0.790240 58 H s 610 -0.790240 59 H s + 204 -0.588497 22 C s 218 -0.588497 23 C s + 644 0.588497 62 C s 658 0.588497 63 C s + 2 0.483335 1 H s 4 0.483335 2 H s + + Vector 236 Occ=0.000000D+00 E= 2.534567D-01 Symmetry=ag + MO Center= -2.5D-10, 5.5D-13, 9.2D-16, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.776772 26 H s 258 0.776772 27 H s + 608 0.776772 58 H s 610 0.776772 59 H s + 204 -0.600902 22 C s 218 -0.600902 23 C s + 644 -0.600902 62 C s 658 -0.600902 63 C s + 2 0.487499 1 H s 4 0.487499 2 H s + + Vector 237 Occ=0.000000D+00 E= 2.595496D-01 Symmetry=au + MO Center= -1.3D-09, 4.2D-12, 7.4D-15, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.410360 35 C pz 355 -0.410360 36 C pz + 513 -0.410360 49 C pz 527 0.410360 50 C pz + 369 -0.264085 37 N pz 383 0.264085 38 N pz + 485 0.264085 47 N pz 499 -0.264085 48 N pz + 309 -0.255993 31 C pz 323 0.255993 32 C pz + + Vector 238 Occ=0.000000D+00 E= 2.596740D-01 Symmetry=b2u + MO Center= 5.0D-13, 3.0D-11, 1.4D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.751382 26 H s 258 -0.751382 27 H s + 608 0.751382 58 H s 610 -0.751382 59 H s + 2 0.730569 1 H s 4 -0.730569 2 H s + 862 0.730569 83 H s 864 -0.730569 84 H s + 11 0.541340 3 C px 25 -0.541340 4 C px + + Vector 239 Occ=0.000000D+00 E= 2.599637D-01 Symmetry=b1g + MO Center= 1.5D-12, 4.0D-11, -9.4D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.744774 1 H s 4 -0.744774 2 H s + 256 0.748214 26 H s 258 -0.748214 27 H s + 608 -0.748214 58 H s 610 0.748214 59 H s + 862 -0.744774 83 H s 864 0.744774 84 H s + 11 0.547796 3 C px 25 -0.547796 4 C px + + Vector 240 Occ=0.000000D+00 E= 2.658797D-01 Symmetry=b3u + MO Center= 2.0D-10, 1.2D-13, -3.5D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.814153 12 H s 110 0.814153 13 H s + 756 -0.814153 72 H s 758 -0.814153 73 H s + 256 -0.565779 26 H s 258 -0.565779 27 H s + 608 0.565779 58 H s 610 0.565779 59 H s + 10 -0.533581 3 C s 24 -0.533581 4 C s + + Vector 241 Occ=0.000000D+00 E= 2.661538D-01 Symmetry=ag + MO Center= -3.9D-11, 2.2D-13, -7.1D-16, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.801071 12 H s 110 0.801071 13 H s + 756 0.801071 72 H s 758 0.801071 73 H s + 256 -0.622854 26 H s 258 -0.622854 27 H s + 608 -0.622854 58 H s 610 -0.622854 59 H s + 10 -0.515699 3 C s 24 -0.515699 4 C s + + Vector 242 Occ=0.000000D+00 E= 2.675275D-01 Symmetry=b3u + MO Center= 2.3D-10, 4.5D-14, -1.1D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.884337 37 N s 380 0.884337 38 N s + 482 -0.884337 47 N s 496 -0.884337 48 N s + 232 -0.630049 24 C s 246 -0.630049 25 C s + 616 0.630049 60 C s 630 0.630049 61 C s + 339 -0.499454 35 C px 353 -0.499454 36 C px + + Vector 243 Occ=0.000000D+00 E= 2.720009D-01 Symmetry=b2u + MO Center= 2.1D-13, -2.2D-12, 1.0D-13, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.813385 1 H s 4 -0.813385 2 H s + 862 0.813385 83 H s 864 -0.813385 84 H s + 12 0.534367 3 C py 26 0.534367 4 C py + 840 0.534367 81 C py 854 0.534367 82 C py + 108 0.529763 12 H s 110 -0.529763 13 H s + + Vector 244 Occ=0.000000D+00 E= 2.721413D-01 Symmetry=b1g + MO Center= 8.7D-13, -6.0D-12, 9.6D-13, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799834 1 H s 4 -0.799834 2 H s + 862 -0.799834 83 H s 864 0.799834 84 H s + 108 0.541314 12 H s 110 -0.541314 13 H s + 756 -0.541314 72 H s 758 0.541314 73 H s + 12 0.532895 3 C py 26 0.532895 4 C py + + Vector 245 Occ=0.000000D+00 E= 2.822758D-01 Symmetry=ag + MO Center= -3.6D-11, -1.9D-12, -3.5D-13, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.012252 37 N s 380 1.012252 38 N s + 482 1.012252 47 N s 496 1.012252 48 N s + 232 -0.772301 24 C s 246 -0.772301 25 C s + 616 -0.772301 60 C s 630 -0.772301 61 C s + 418 -0.758066 41 H s 448 -0.758066 44 H s + + Vector 246 Occ=0.000000D+00 E= 2.947575D-01 Symmetry=b1g + MO Center= -8.9D-14, 3.6D-12, 4.6D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.819260 24 C s 246 -0.819260 25 C s + 616 -0.819260 60 C s 630 0.819260 61 C s + 116 0.752014 14 C s 130 -0.752014 15 C s + 732 -0.752014 70 C s 746 0.752014 71 C s + 394 0.746514 39 C s 408 -0.746514 40 C s + + Vector 247 Occ=0.000000D+00 E= 2.956812D-01 Symmetry=b2u + MO Center= 1.9D-12, -2.8D-11, -7.2D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.839273 14 C s 130 -0.839273 15 C s + 732 0.839273 70 C s 746 -0.839273 71 C s + 232 0.772403 24 C s 246 -0.772403 25 C s + 616 0.772403 60 C s 630 -0.772403 61 C s + 306 -0.646097 31 C s 320 0.646097 32 C s + + Vector 248 Occ=0.000000D+00 E= 3.016362D-01 Symmetry=b3g + MO Center= -2.2D-13, 7.8D-11, -9.4D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.470420 39 C pz 411 -0.470420 40 C pz + 457 0.470420 45 C pz 471 -0.470420 46 C pz + 427 -0.464830 42 C pz 441 0.464830 43 C pz + 393 0.301108 39 C pz 407 -0.301108 40 C pz + 453 0.301108 45 C pz 467 -0.301108 46 C pz + + Vector 249 Occ=0.000000D+00 E= 3.040903D-01 Symmetry=b3u + MO Center= 1.3D-10, 1.2D-12, -6.0D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.092186 7 C s 56 1.092186 8 C s + 806 -1.092186 77 C s 820 -1.092186 78 C s + 116 -0.965808 14 C s 130 -0.965808 15 C s + 732 0.965808 70 C s 746 0.965808 71 C s + 145 -0.573136 16 C px 159 -0.573136 17 C px + + Vector 250 Occ=0.000000D+00 E= 3.048433D-01 Symmetry=ag + MO Center= -6.6D-11, 3.1D-13, -4.7D-14, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.127739 7 C s 56 1.127739 8 C s + 806 1.127739 77 C s 820 1.127739 78 C s + 116 -1.031078 14 C s 130 -1.031078 15 C s + 732 -1.031078 70 C s 746 -1.031078 71 C s + 72 -0.571472 9 C py 86 0.571472 10 C py + + Vector 251 Occ=0.000000D+00 E= 3.078537D-01 Symmetry=b1g + MO Center= -6.2D-12, 5.6D-12, 5.9D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.912345 14 C s 130 -0.912345 15 C s + 732 -0.912345 70 C s 746 0.912345 71 C s + 394 -0.801767 39 C s 408 0.801767 40 C s + 454 0.801767 45 C s 468 -0.801767 46 C s + 425 -0.626556 42 C px 439 0.626556 43 C px + + Vector 252 Occ=0.000000D+00 E= 3.107004D-01 Symmetry=b2u + MO Center= -9.4D-13, 1.3D-11, -5.3D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.849703 24 C s 246 -0.849703 25 C s + 616 0.849703 60 C s 630 -0.849703 61 C s + 116 -0.751883 14 C s 130 0.751883 15 C s + 732 -0.751883 70 C s 746 0.751883 71 C s + 205 -0.658866 22 C px 219 0.658866 23 C px + + Vector 253 Occ=0.000000D+00 E= 3.123222D-01 Symmetry=b3u + MO Center= -2.4D-10, 2.0D-13, -8.4D-15, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.759515 31 C s 320 0.759515 32 C s + 542 -0.759515 53 C s 556 -0.759515 54 C s + 232 -0.645684 24 C s 246 -0.645684 25 C s + 616 0.645684 60 C s 630 0.645684 61 C s + 176 0.539059 20 N s 190 0.539059 21 N s + + Vector 254 Occ=0.000000D+00 E= 3.140729D-01 Symmetry=ag + MO Center= 5.3D-11, -4.4D-14, 6.2D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.731165 31 C s 320 0.731165 32 C s + 542 0.731165 53 C s 556 0.731165 54 C s + 232 -0.556646 24 C s 246 -0.556646 25 C s + 616 -0.556646 60 C s 630 -0.556646 61 C s + 366 -0.501878 37 N s 380 -0.501878 38 N s + + Vector 255 Occ=0.000000D+00 E= 3.165426D-01 Symmetry=b1g + MO Center= 8.8D-13, 6.0D-11, 5.1D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 0.850158 42 C px 439 -0.850158 43 C px + 232 -0.710850 24 C s 246 0.710850 25 C s + 616 0.710850 60 C s 630 -0.710850 61 C s + 394 0.707039 39 C s 408 -0.707039 40 C s + 454 -0.707039 45 C s 468 0.707039 46 C s + + Vector 256 Occ=0.000000D+00 E= 3.217886D-01 Symmetry=b2u + MO Center= -3.4D-12, 6.5D-11, -2.4D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.590949 7 C s 56 -0.590949 8 C s + 806 0.590949 77 C s 820 -0.590949 78 C s + 71 0.561291 9 C px 85 -0.561291 10 C px + 278 -0.560043 29 C s 292 0.560043 30 C s + 570 -0.560043 55 C s 584 0.560043 56 C s + + Vector 257 Occ=0.000000D+00 E= 3.337253D-01 Symmetry=b1g + MO Center= 2.2D-14, 1.8D-11, -2.8D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.713292 22 C s 218 -0.713292 23 C s + 644 -0.713292 62 C s 658 0.713292 63 C s + 12 0.707997 3 C py 26 0.707997 4 C py + 840 -0.707997 81 C py 854 -0.707997 82 C py + 42 0.656760 7 C s 56 -0.656760 8 C s + + Vector 258 Occ=0.000000D+00 E= 3.341576D-01 Symmetry=b2u + MO Center= -3.6D-13, 1.8D-11, -5.4D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.716721 22 C s 218 -0.716721 23 C s + 644 0.716721 62 C s 658 -0.716721 63 C s + 176 -0.626632 20 N s 190 0.626632 21 N s + 672 -0.626632 64 N s 686 0.626632 65 N s + 338 0.592860 35 C s 352 -0.592860 36 C s + + Vector 259 Occ=0.000000D+00 E= 3.343979D-01 Symmetry=ag + MO Center= -3.5D-11, 5.7D-13, 4.3D-14, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 0.798614 42 C s 438 0.798614 43 C s + 394 -0.580087 39 C s 408 -0.580087 40 C s + 454 -0.580087 45 C s 468 -0.580087 46 C s + 338 -0.547038 35 C s 352 -0.547038 36 C s + 510 -0.547038 49 C s 524 -0.547038 50 C s + + Vector 260 Occ=0.000000D+00 E= 3.391910D-01 Symmetry=b3u + MO Center= -3.6D-11, 6.0D-13, 7.8D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.646148 9 C s 84 0.646148 10 C s + 778 -0.646148 75 C s 792 -0.646148 76 C s + 116 -0.633868 14 C s 130 -0.633868 15 C s + 732 0.633868 70 C s 746 0.633868 71 C s + 232 -0.535707 24 C s 246 -0.535707 25 C s + + Vector 261 Occ=0.000000D+00 E= 3.457592D-01 Symmetry=ag + MO Center= 1.2D-11, -1.1D-12, -1.0D-13, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.872911 11 N s 764 0.872911 74 N s + 116 0.673007 14 C s 130 0.673007 15 C s + 732 0.673007 70 C s 746 0.673007 71 C s + 70 -0.579340 9 C s 84 -0.579340 10 C s + 778 -0.579340 75 C s 792 -0.579340 76 C s + + Vector 262 Occ=0.000000D+00 E= 3.475145D-01 Symmetry=b1g + MO Center= -4.9D-13, -3.4D-12, -1.1D-12, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.101326 42 C px 439 -1.101326 43 C px + 394 0.816484 39 C s 408 -0.816484 40 C s + 454 -0.816484 45 C s 468 0.816484 46 C s + 395 0.634405 39 C px 409 -0.634405 40 C px + 455 0.634405 45 C px 469 -0.634405 46 C px + + Vector 263 Occ=0.000000D+00 E= 3.493413D-01 Symmetry=b3u + MO Center= 5.4D-11, 8.6D-13, 1.1D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 -0.863107 28 N s 598 0.863107 57 N s + 98 0.811177 11 N s 764 -0.811177 74 N s + 307 -0.531124 31 C px 321 -0.531124 32 C px + 543 -0.531124 53 C px 557 -0.531124 54 C px + 330 -0.491575 33 H s 332 -0.491575 34 H s + + Vector 264 Occ=0.000000D+00 E= 3.603528D-01 Symmetry=b2u + MO Center= 4.9D-13, -9.0D-13, 4.0D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.016868 35 C s 352 -1.016868 36 C s + 510 1.016868 49 C s 524 -1.016868 50 C s + 232 -0.618380 24 C s 246 0.618380 25 C s + 616 -0.618380 60 C s 630 0.618380 61 C s + 396 -0.597038 39 C py 410 -0.597038 40 C py + + Vector 265 Occ=0.000000D+00 E= 3.644697D-01 Symmetry=b3u + MO Center= -1.2D-11, 7.5D-13, 2.4D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.014545 7 C s 56 1.014545 8 C s + 806 -1.014545 77 C s 820 -1.014545 78 C s + 232 -0.861471 24 C s 246 -0.861471 25 C s + 616 0.861471 60 C s 630 0.861471 61 C s + 116 -0.734896 14 C s 130 -0.734896 15 C s + + Vector 266 Occ=0.000000D+00 E= 3.659049D-01 Symmetry=ag + MO Center= -2.3D-11, -3.0D-13, -1.5D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.014867 7 C s 56 1.014867 8 C s + 806 1.014867 77 C s 820 1.014867 78 C s + 232 -0.890101 24 C s 246 -0.890101 25 C s + 616 -0.890101 60 C s 630 -0.890101 61 C s + 116 -0.727946 14 C s 130 -0.727946 15 C s + + Vector 267 Occ=0.000000D+00 E= 3.686426D-01 Symmetry=b2u + MO Center= -5.3D-14, 1.1D-10, -1.0D-14, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.707204 14 C px 131 -0.707204 15 C px + 733 -0.707204 70 C px 747 0.707204 71 C px + 176 -0.652024 20 N s 190 0.652024 21 N s + 672 -0.652024 64 N s 686 0.652024 65 N s + 12 0.619939 3 C py 26 0.619939 4 C py + + Vector 268 Occ=0.000000D+00 E= 3.700849D-01 Symmetry=b1g + MO Center= -8.1D-13, 6.5D-11, -1.2D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.708259 18 H s 170 -0.708259 19 H s + 696 -0.708259 66 H s 698 0.708259 67 H s + 425 0.628511 42 C px 439 -0.628511 43 C px + 279 -0.493015 29 C px 293 0.493015 30 C px + 571 -0.493015 55 C px 585 0.493015 56 C px + + Vector 269 Occ=0.000000D+00 E= 3.803093D-01 Symmetry=b1g + MO Center= 5.2D-09, -5.8D-10, -5.6D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.032026 24 C s 246 -1.032026 25 C s + 616 -1.032026 60 C s 630 1.032026 61 C s + 204 -0.614369 22 C s 218 0.614369 23 C s + 308 0.615146 31 C py 322 0.615146 32 C py + 544 -0.615146 53 C py 558 -0.615146 54 C py + + Vector 270 Occ=0.000000D+00 E= 3.937996D-01 Symmetry=ag + MO Center= 1.3D-12, -9.4D-13, -8.0D-14, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.796946 28 N s 598 1.796946 57 N s + 308 -1.140320 31 C py 322 1.140320 32 C py + 544 -1.140320 53 C py 558 1.140320 54 C py + 98 -0.929419 11 N s 764 -0.929419 74 N s + 306 -0.873949 31 C s 320 -0.873949 32 C s + + Vector 271 Occ=0.000000D+00 E= 3.949839D-01 Symmetry=b3u + MO Center= 1.2D-11, 2.8D-10, 1.9D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.053300 39 C s 408 1.053300 40 C s + 454 -1.053300 45 C s 468 -1.053300 46 C s + 425 0.913330 42 C px 439 0.913330 43 C px + 98 -0.891070 11 N s 764 0.891070 74 N s + 264 0.866671 28 N s 598 -0.866671 57 N s + + Vector 272 Occ=0.000000D+00 E= 3.962625D-01 Symmetry=b2u + MO Center= -1.0D-08, 1.3D-11, 2.0D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.007225 14 C s 130 -1.007225 15 C s + 732 1.007225 70 C s 746 -1.007225 71 C s + 338 0.899825 35 C s 352 -0.899825 36 C s + 510 0.899825 49 C s 524 -0.899825 50 C s + 144 -0.806099 16 C s 158 0.806099 17 C s + + Vector 273 Occ=0.000000D+00 E= 4.032331D-01 Symmetry=b3u + MO Center= 3.4D-11, 2.4D-11, -2.8D-13, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.958847 28 N s 598 -1.958847 57 N s + 306 -1.019982 31 C s 320 -1.019982 32 C s + 542 1.019982 53 C s 556 1.019982 54 C s + 232 -0.985272 24 C s 246 -0.985272 25 C s + 308 -0.989465 31 C py 322 0.989465 32 C py + + Vector 274 Occ=0.000000D+00 E= 4.034941D-01 Symmetry=ag + MO Center= -2.0D-11, 4.6D-12, -5.0D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.653962 28 N s 598 1.653962 57 N s + 98 1.078868 11 N s 764 1.078868 74 N s + 42 -1.025173 7 C s 56 -1.025173 8 C s + 806 -1.025173 77 C s 820 -1.025173 78 C s + 232 -1.004191 24 C s 246 -1.004191 25 C s + + Vector 275 Occ=0.000000D+00 E= 4.075893D-01 Symmetry=b1g + MO Center= 7.0D-12, 3.5D-12, -2.4D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.084939 16 C s 158 1.084939 17 C s + 704 1.084939 68 C s 718 -1.084939 69 C s + 116 1.058953 14 C s 130 -1.058953 15 C s + 732 -1.058953 70 C s 746 1.058953 71 C s + 338 0.974982 35 C s 352 -0.974982 36 C s + + Vector 276 Occ=0.000000D+00 E= 4.097153D-01 Symmetry=b3u + MO Center= -2.7D-11, 2.4D-10, 2.6D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.339877 42 C px 439 1.339877 43 C px + 394 1.197097 39 C s 408 1.197097 40 C s + 454 -1.197097 45 C s 468 -1.197097 46 C s + 366 -0.963860 37 N s 380 -0.963860 38 N s + 482 0.963860 47 N s 496 0.963860 48 N s + + Vector 277 Occ=0.000000D+00 E= 4.177532D-01 Symmetry=ag + MO Center= -1.6D-11, -1.3D-12, 1.4D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 1.006523 42 C py 440 -1.006523 43 C py + 424 0.802847 42 C s 438 0.802847 43 C s + 395 -0.755726 39 C px 409 -0.755726 40 C px + 455 0.755726 45 C px 469 0.755726 46 C px + 418 0.724543 41 H s 448 0.724543 44 H s + + Vector 278 Occ=0.000000D+00 E= 4.181077D-01 Symmetry=b2u + MO Center= 3.7D-09, 1.2D-11, -1.8D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.228321 35 C px 353 -1.228321 36 C px + 366 -1.234339 37 N s 380 1.234339 38 N s + 482 -1.234339 47 N s 496 1.234339 48 N s + 511 -1.228321 49 C px 525 1.228321 50 C px + 204 -1.022027 22 C s 218 1.022027 23 C s + + Vector 279 Occ=0.000000D+00 E= 4.340970D-01 Symmetry=b3u + MO Center= -1.1D-11, -1.1D-12, -4.0D-14, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.413280 28 N s 598 -1.413280 57 N s + 308 -1.351887 31 C py 322 1.351887 32 C py + 544 1.351887 53 C py 558 -1.351887 54 C py + 233 -1.156074 24 C px 247 -1.156074 25 C px + 617 -1.156074 60 C px 631 -1.156074 61 C px + + Vector 280 Occ=0.000000D+00 E= 4.367744D-01 Symmetry=b1g + MO Center= -6.9D-14, 5.2D-11, 1.0D-12, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.952114 37 N s 380 -1.952114 38 N s + 482 -1.952114 47 N s 496 1.952114 48 N s + 339 -1.619636 35 C px 353 1.619636 36 C px + 511 -1.619636 49 C px 525 1.619636 50 C px + 278 -1.177806 29 C s 292 1.177806 30 C s + + Vector 281 Occ=0.000000D+00 E= 4.390216D-01 Symmetry=b2u + MO Center= -6.5D-10, 5.6D-13, 5.6D-14, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.318577 42 C s 438 -1.318577 43 C s + 278 1.169937 29 C s 292 -1.169937 30 C s + 570 1.169937 55 C s 584 -1.169937 56 C s + 366 -1.131238 37 N s 380 1.131238 38 N s + 482 -1.131238 47 N s 496 1.131238 48 N s + + Vector 282 Occ=0.000000D+00 E= 4.472634D-01 Symmetry=ag + MO Center= -1.6D-12, -5.2D-12, 5.7D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.030602 24 C px 247 1.030602 25 C px + 617 -1.030602 60 C px 631 -1.030602 61 C px + 308 0.881479 31 C py 322 -0.881479 32 C py + 544 0.881479 53 C py 558 -0.881479 54 C py + 117 0.850770 14 C px 131 0.850770 15 C px + + Vector 283 Occ=0.000000D+00 E= 4.607701D-01 Symmetry=b2u + MO Center= 1.2D-09, 1.7D-11, 3.1D-13, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.783400 42 C s 438 -1.783400 43 C s + 339 1.378243 35 C px 353 -1.378243 36 C px + 511 -1.378243 49 C px 525 1.378243 50 C px + 366 -1.319900 37 N s 380 1.319900 38 N s + 482 -1.319900 47 N s 496 1.319900 48 N s + + Vector 284 Occ=0.000000D+00 E= 4.658344D-01 Symmetry=b3u + MO Center= -1.0D-08, -3.6D-09, 8.8D-13, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.697013 39 C s 408 1.697013 40 C s + 454 -1.697013 45 C s 468 -1.697013 46 C s + 425 1.361268 42 C px 439 1.361268 43 C px + 338 -0.785582 35 C s 352 -0.785582 36 C s + 510 0.785582 49 C s 524 0.785582 50 C s + + Vector 285 Occ=0.000000D+00 E= 4.692038D-01 Symmetry=b1g + MO Center= -3.4D-13, 2.4D-09, 1.3D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.094902 35 C px 353 -1.094902 36 C px + 511 1.094902 49 C px 525 -1.094902 50 C px + 233 0.930663 24 C px 247 -0.930663 25 C px + 366 -0.926925 37 N s 380 0.926925 38 N s + 482 0.926925 47 N s 496 -0.926925 48 N s + + Vector 286 Occ=0.000000D+00 E= 4.759284D-01 Symmetry=ag + MO Center= 2.0D-08, -6.5D-13, -1.3D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.070769 9 C s 84 1.070769 10 C s + 778 1.070769 75 C s 792 1.070769 76 C s + 424 0.936731 42 C s 438 0.936731 43 C s + 306 -0.899372 31 C s 320 -0.899372 32 C s + 542 -0.899372 53 C s 556 -0.899372 54 C s + + Vector 287 Occ=0.000000D+00 E= 4.816390D-01 Symmetry=b2u + MO Center= -8.5D-12, 3.9D-12, 1.2D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.611325 37 N s 380 -1.611325 38 N s + 482 1.611325 47 N s 496 -1.611325 48 N s + 424 -1.405366 42 C s 438 1.405366 43 C s + 306 -1.342512 31 C s 320 1.342512 32 C s + 542 -1.342512 53 C s 556 1.342512 54 C s + + Vector 288 Occ=0.000000D+00 E= 4.824543D-01 Symmetry=b1g + MO Center= 4.0D-12, -1.6D-10, -1.7D-12, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.143118 35 C s 352 1.143118 36 C s + 510 1.143118 49 C s 524 -1.143118 50 C s + 306 -1.073626 31 C s 320 1.073626 32 C s + 542 1.073626 53 C s 556 -1.073626 54 C s + 70 1.059920 9 C s 84 -1.059920 10 C s + + Vector 289 Occ=0.000000D+00 E= 4.841432D-01 Symmetry=b3u + MO Center= -7.4D-12, 7.4D-11, 1.5D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.325907 9 C s 84 1.325907 10 C s + 778 -1.325907 75 C s 792 -1.325907 76 C s + 394 -1.118088 39 C s 408 -1.118088 40 C s + 454 1.118088 45 C s 468 1.118088 46 C s + 117 0.978041 14 C px 131 0.978041 15 C px + + Vector 290 Occ=0.000000D+00 E= 4.842148D-01 Symmetry=ag + MO Center= -1.4D-08, 1.2D-13, -3.1D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.141037 42 C s 438 1.141037 43 C s + 116 0.879869 14 C s 130 0.879869 15 C s + 732 0.879869 70 C s 746 0.879869 71 C s + 70 -0.845371 9 C s 84 -0.845371 10 C s + 778 -0.845371 75 C s 792 -0.845371 76 C s + + Vector 291 Occ=0.000000D+00 E= 4.986498D-01 Symmetry=b1g + MO Center= 4.8D-12, 1.1D-10, 1.1D-13, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.074065 42 C px 439 -1.074065 43 C px + 395 1.050341 39 C px 409 -1.050341 40 C px + 455 1.050341 45 C px 469 -1.050341 46 C px + 306 -0.917278 31 C s 320 0.917278 32 C s + 542 0.917278 53 C s 556 -0.917278 54 C s + + Vector 292 Occ=0.000000D+00 E= 4.987046D-01 Symmetry=b3u + MO Center= -2.3D-12, -1.5D-11, 5.9D-15, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.656452 29 C s 292 1.656452 30 C s + 570 -1.656452 55 C s 584 -1.656452 56 C s + 308 1.292658 31 C py 322 -1.292658 32 C py + 544 -1.292658 53 C py 558 1.292658 54 C py + 98 -1.269765 11 N s 764 1.269765 74 N s + + Vector 293 Occ=0.000000D+00 E= 5.024652D-01 Symmetry=b2u + MO Center= 8.3D-11, 4.5D-12, -7.6D-14, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.141174 35 C s 352 -1.141174 36 C s + 510 1.141174 49 C s 524 -1.141174 50 C s + 10 0.856919 3 C s 24 -0.856919 4 C s + 838 0.856919 81 C s 852 -0.856919 82 C s + 233 -0.820634 24 C px 247 0.820634 25 C px + + Vector 294 Occ=0.000000D+00 E= 5.036651D-01 Symmetry=ag + MO Center= 2.4D-09, 8.0D-13, -4.0D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.547695 29 C s 292 1.547695 30 C s + 570 1.547695 55 C s 584 1.547695 56 C s + 308 1.406649 31 C py 322 -1.406649 32 C py + 544 1.406649 53 C py 558 -1.406649 54 C py + 264 -1.169602 28 N s 598 -1.169602 57 N s + + Vector 295 Occ=0.000000D+00 E= 5.181425D-01 Symmetry=b2u + MO Center= 1.1D-13, -1.7D-12, 1.3D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 1.091115 22 C px 219 -1.091115 23 C px + 645 -1.091115 62 C px 659 1.091115 63 C px + 145 1.072504 16 C px 159 -1.072504 17 C px + 705 -1.072504 68 C px 719 1.072504 69 C px + 234 0.816708 24 C py 248 0.816708 25 C py + + Vector 296 Occ=0.000000D+00 E= 5.185711D-01 Symmetry=b1g + MO Center= 1.3D-13, 9.1D-10, 6.3D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 1.162999 22 C px 219 -1.162999 23 C px + 645 1.162999 62 C px 659 -1.162999 63 C px + 145 1.125051 16 C px 159 -1.125051 17 C px + 705 1.125051 68 C px 719 -1.125051 69 C px + 234 0.817089 24 C py 248 0.817089 25 C py + + Vector 297 Occ=0.000000D+00 E= 5.273203D-01 Symmetry=ag + MO Center= 1.3D-09, -2.6D-12, 7.3D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.604060 24 C px 247 1.604060 25 C px + 617 -1.604060 60 C px 631 -1.604060 61 C px + 279 1.393015 29 C px 293 1.393015 30 C px + 571 -1.393015 55 C px 585 -1.393015 56 C px + 264 -1.324796 28 N s 598 -1.324796 57 N s + + Vector 298 Occ=0.000000D+00 E= 5.285170D-01 Symmetry=b2u + MO Center= 3.3D-10, -4.7D-14, -5.7D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.374883 14 C px 131 1.374883 15 C px + 733 1.374883 70 C px 747 -1.374883 71 C px + 72 1.314260 9 C py 86 1.314260 10 C py + 780 1.314260 75 C py 794 1.314260 76 C py + 44 1.193203 7 C py 58 1.193203 8 C py + + Vector 299 Occ=0.000000D+00 E= 5.293516D-01 Symmetry=b1g + MO Center= 1.1D-12, 7.0D-11, 2.1D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.354036 14 C px 131 1.354036 15 C px + 733 -1.354036 70 C px 747 1.354036 71 C px + 72 1.331148 9 C py 86 1.331148 10 C py + 780 -1.331148 75 C py 794 -1.331148 76 C py + 44 1.253461 7 C py 58 1.253461 8 C py + + Vector 300 Occ=0.000000D+00 E= 5.299913D-01 Symmetry=b3u + MO Center= -3.2D-12, 5.5D-12, -5.4D-14, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.356236 11 N s 764 -1.356236 74 N s + 205 1.171956 22 C px 219 1.171956 23 C px + 645 1.171956 62 C px 659 1.171956 63 C px + 116 -1.058089 14 C s 130 -1.058089 15 C s + 732 1.058089 70 C s 746 1.058089 71 C s + + Vector 301 Occ=0.000000D+00 E= 5.303987D-01 Symmetry=ag + MO Center= -1.9D-10, 1.5D-12, -9.1D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.238629 11 N s 764 1.238629 74 N s + 205 1.150901 22 C px 219 1.150901 23 C px + 645 -1.150901 62 C px 659 -1.150901 63 C px + 116 -1.105125 14 C s 130 -1.105125 15 C s + 732 -1.105125 70 C s 746 -1.105125 71 C s + + Vector 302 Occ=0.000000D+00 E= 5.381086D-01 Symmetry=b3u + MO Center= 8.7D-12, 3.0D-12, -5.9D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.601139 24 C px 247 1.601139 25 C px + 617 1.601139 60 C px 631 1.601139 61 C px + 279 1.435346 29 C px 293 1.435346 30 C px + 571 1.435346 55 C px 585 1.435346 56 C px + 176 1.234642 20 N s 190 1.234642 21 N s + + Vector 303 Occ=0.000000D+00 E= 5.449634D-01 Symmetry=b1g + MO Center= -1.2D-12, 1.8D-10, -4.3D-13, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.626004 3 C py 26 1.626004 4 C py + 840 -1.626004 81 C py 854 -1.626004 82 C py + 10 1.452624 3 C s 24 -1.452624 4 C s + 838 -1.452624 81 C s 852 1.452624 82 C s + 44 -1.173831 7 C py 58 -1.173831 8 C py + + Vector 304 Occ=0.000000D+00 E= 5.457064D-01 Symmetry=b2u + MO Center= 2.8D-10, -2.9D-12, -3.6D-14, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.658170 3 C py 26 1.658170 4 C py + 840 1.658170 81 C py 854 1.658170 82 C py + 10 1.523044 3 C s 24 -1.523044 4 C s + 838 1.523044 81 C s 852 -1.523044 82 C s + 44 -1.187080 7 C py 58 -1.187080 8 C py + + Vector 305 Occ=0.000000D+00 E= 5.650829D-01 Symmetry=b1g + MO Center= 2.0D-12, -3.5D-11, -1.5D-12, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 1.747680 35 C py 354 1.747680 36 C py + 512 -1.747680 49 C py 526 -1.747680 50 C py + 308 -1.529263 31 C py 322 -1.529263 32 C py + 544 1.529263 53 C py 558 1.529263 54 C py + 425 -1.441454 42 C px 439 1.441454 43 C px + + Vector 306 Occ=0.000000D+00 E= 5.665291D-01 Symmetry=b1u + MO Center= 6.5D-09, -2.2D-10, 1.0D-11, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 393 0.364011 39 C pz 407 0.364011 40 C pz + 453 0.364011 45 C pz 467 0.364011 46 C pz + 423 0.284320 42 C pz 437 0.284320 43 C pz + 397 -0.274757 39 C pz 411 -0.274757 40 C pz + 457 -0.274757 45 C pz 471 -0.274757 46 C pz + + Vector 307 Occ=0.000000D+00 E= 5.707244D-01 Symmetry=b2u + MO Center= -1.5D-11, -7.8D-13, -8.5D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 2.255243 35 C py 354 2.255243 36 C py + 512 2.255243 49 C py 526 2.255243 50 C py + 308 -1.346382 31 C py 322 -1.346382 32 C py + 544 -1.346382 53 C py 558 -1.346382 54 C py + 266 -1.204492 28 N py 600 -1.204492 57 N py + + Vector 308 Occ=0.000000D+00 E= 5.797170D-01 Symmetry=b2g + MO Center= 2.2D-08, -1.1D-09, 3.2D-11, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 0.289940 35 C pz 351 0.289940 36 C pz + 509 -0.289940 49 C pz 523 -0.289940 50 C pz + 341 -0.227830 35 C pz 355 -0.227830 36 C pz + 513 0.227830 49 C pz 527 0.227830 50 C pz + 277 0.222339 29 C pz 291 0.222339 30 C pz + + Vector 309 Occ=0.000000D+00 E= 5.809241D-01 Symmetry=b2u + MO Center= 5.9D-12, -3.4D-12, -1.1D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.462497 29 C s 292 -1.462497 30 C s + 570 1.462497 55 C s 584 -1.462497 56 C s + 307 1.262258 31 C px 321 -1.262258 32 C px + 543 -1.262258 53 C px 557 1.262258 54 C px + 42 1.054633 7 C s 56 -1.054633 8 C s + + Vector 310 Occ=0.000000D+00 E= 5.812030D-01 Symmetry=b1g + MO Center= -4.0D-13, 9.5D-11, -1.3D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.346317 29 C s 292 -1.346317 30 C s + 570 -1.346317 55 C s 584 1.346317 56 C s + 307 1.302762 31 C px 321 -1.302762 32 C px + 543 1.302762 53 C px 557 -1.302762 54 C px + 42 1.118079 7 C s 56 -1.118079 8 C s + + Vector 311 Occ=0.000000D+00 E= 5.871129D-01 Symmetry=b1u + MO Center= -2.8D-08, 2.5D-14, 3.1D-14, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.187998 9 C pz 83 0.187998 10 C pz + 777 0.187998 75 C pz 791 0.187998 76 C pz + 277 0.186165 29 C pz 291 0.186165 30 C pz + 569 0.186165 55 C pz 583 0.186165 56 C pz + 73 -0.162791 9 C pz 87 -0.162791 10 C pz + + Vector 312 Occ=0.000000D+00 E= 5.932066D-01 Symmetry=ag + MO Center= -1.6D-11, 1.7D-12, -9.5D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.561177 29 C s 292 1.561177 30 C s + 570 1.561177 55 C s 584 1.561177 56 C s + 144 1.520775 16 C s 158 1.520775 17 C s + 704 1.520775 68 C s 718 1.520775 69 C s + 204 -1.368491 22 C s 218 -1.368491 23 C s + + Vector 313 Occ=0.000000D+00 E= 5.932626D-01 Symmetry=b2g + MO Center= -1.4D-10, 5.2D-13, -2.6D-13, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.267655 9 C pz 83 0.267655 10 C pz + 777 -0.267655 75 C pz 791 -0.267655 76 C pz + 73 -0.236696 9 C pz 87 -0.236696 10 C pz + 781 0.236696 75 C pz 795 0.236696 76 C pz + 9 0.190647 3 C pz 23 0.190647 4 C pz + + Vector 314 Occ=0.000000D+00 E= 5.936855D-01 Symmetry=b3u + MO Center= -4.4D-12, 1.3D-12, -3.8D-11, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.567469 29 C s 292 1.567469 30 C s + 570 -1.567469 55 C s 584 -1.567469 56 C s + 144 1.550819 16 C s 158 1.550819 17 C s + 704 -1.550819 68 C s 718 -1.550819 69 C s + 204 -1.401840 22 C s 218 -1.401840 23 C s + + Vector 315 Occ=0.000000D+00 E= 5.942584D-01 Symmetry=b3g + MO Center= 5.4D-14, 7.4D-11, 4.5D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.212902 29 C pz 291 -0.212902 30 C pz + 569 0.212902 55 C pz 583 -0.212902 56 C pz + 203 0.209297 22 C pz 217 -0.209297 23 C pz + 643 0.209297 62 C pz 657 -0.209297 63 C pz + 143 0.202998 16 C pz 157 -0.202998 17 C pz + + Vector 316 Occ=0.000000D+00 E= 5.943133D-01 Symmetry=au + MO Center= 2.9D-13, 1.1D-09, 9.7D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.211830 29 C pz 291 -0.211830 30 C pz + 569 -0.211830 55 C pz 583 0.211830 56 C pz + 203 0.209444 22 C pz 217 -0.209444 23 C pz + 643 -0.209444 62 C pz 657 0.209444 63 C pz + 143 0.203803 16 C pz 157 -0.203803 17 C pz + + Vector 317 Occ=0.000000D+00 E= 5.977199D-01 Symmetry=b2u + MO Center= 1.1D-10, -5.4D-13, 5.9D-14, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.733842 42 C s 438 -2.733842 43 C s + 395 -2.080283 39 C px 409 2.080283 40 C px + 455 2.080283 45 C px 469 -2.080283 46 C px + 426 1.965480 42 C py 440 1.965480 43 C py + 394 -1.804811 39 C s 408 1.804811 40 C s + + Vector 318 Occ=0.000000D+00 E= 5.988957D-01 Symmetry=b1u + MO Center= -6.8D-10, 4.8D-13, 1.4D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.226897 9 C pz 83 0.226897 10 C pz + 777 0.226897 75 C pz 791 0.226897 76 C pz + 73 -0.205635 9 C pz 87 -0.205635 10 C pz + 781 -0.205635 75 C pz 795 -0.205635 76 C pz + 305 -0.198924 31 C pz 319 -0.198924 32 C pz + + Vector 319 Occ=0.000000D+00 E= 6.022637D-01 Symmetry=ag + MO Center= 3.9D-10, -1.6D-13, 1.2D-12, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.901214 7 C py 58 -0.901214 8 C py + 808 0.901214 77 C py 822 -0.901214 78 C py + 98 -0.789722 11 N s 764 -0.789722 74 N s + 70 0.604124 9 C s 84 0.604124 10 C s + 778 0.604124 75 C s 792 0.604124 76 C s + + Vector 320 Occ=0.000000D+00 E= 6.023574D-01 Symmetry=b3u + MO Center= 1.5D-13, -2.0D-12, 1.1D-11, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.981530 7 C py 58 -0.981530 8 C py + 808 -0.981530 77 C py 822 0.981530 78 C py + 98 -0.843680 11 N s 764 0.843680 74 N s + 70 0.703150 9 C s 84 0.703150 10 C s + 778 -0.703150 75 C s 792 -0.703150 76 C s + + Vector 321 Occ=0.000000D+00 E= 6.039169D-01 Symmetry=b1g + MO Center= 3.4D-13, 4.3D-12, -6.8D-14, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 1.811552 14 C px 131 -1.811552 15 C px + 733 1.811552 70 C px 747 -1.811552 71 C px + 10 -1.559991 3 C s 24 1.559991 4 C s + 838 1.559991 81 C s 852 -1.559991 82 C s + 233 -1.495179 24 C px 247 1.495179 25 C px + + Vector 322 Occ=0.000000D+00 E= 6.091526D-01 Symmetry=b2u + MO Center= 6.5D-12, 1.5D-11, 1.3D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.591003 42 C s 438 -2.591003 43 C s + 395 -2.050547 39 C px 409 2.050547 40 C px + 455 2.050547 45 C px 469 -2.050547 46 C px + 426 1.915964 42 C py 440 1.915964 43 C py + 10 1.695169 3 C s 24 -1.695169 4 C s + + Vector 323 Occ=0.000000D+00 E= 6.118031D-01 Symmetry=ag + MO Center= 5.6D-10, -1.8D-10, -3.2D-12, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.916965 39 C s 408 0.916965 40 C s + 454 0.916965 45 C s 468 0.916965 46 C s + 308 -0.564045 31 C py 322 0.564045 32 C py + 544 -0.564045 53 C py 558 0.564045 54 C py + 278 -0.534790 29 C s 292 -0.534790 30 C s + + Vector 324 Occ=0.000000D+00 E= 6.147895D-01 Symmetry=b2g + MO Center= -2.5D-11, 2.5D-13, -5.6D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.218840 3 C pz 23 0.218840 4 C pz + 837 -0.218840 81 C pz 851 -0.218840 82 C pz + 203 -0.207055 22 C pz 217 -0.207055 23 C pz + 643 0.207055 62 C pz 657 0.207055 63 C pz + 231 -0.192264 24 C pz 245 -0.192264 25 C pz + + Vector 325 Occ=0.000000D+00 E= 6.170669D-01 Symmetry=b3g + MO Center= 3.5D-13, 3.4D-11, 4.0D-17, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.282968 9 C pz 83 -0.282968 10 C pz + 277 -0.282650 29 C pz 291 0.282650 30 C pz + 569 -0.282650 55 C pz 583 0.282650 56 C pz + 777 0.282968 75 C pz 791 -0.282968 76 C pz + 281 0.277248 29 C pz 295 -0.277248 30 C pz + + Vector 326 Occ=0.000000D+00 E= 6.173640D-01 Symmetry=au + MO Center= 4.6D-14, 3.2D-11, -4.0D-16, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.284724 9 C pz 83 -0.284724 10 C pz + 277 -0.284934 29 C pz 291 0.284934 30 C pz + 569 0.284934 55 C pz 583 -0.284934 56 C pz + 777 -0.284724 75 C pz 791 0.284724 76 C pz + 281 0.279264 29 C pz 295 -0.279264 30 C pz + + Vector 327 Occ=0.000000D+00 E= 6.191551D-01 Symmetry=b1g + MO Center= -5.8D-12, 1.6D-10, -8.0D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.269495 35 C px 353 -1.269495 36 C px + 511 1.269495 49 C px 525 -1.269495 50 C px + 116 1.137640 14 C s 130 -1.137640 15 C s + 732 -1.137640 70 C s 746 1.137640 71 C s + 10 1.130208 3 C s 24 -1.130208 4 C s + + Vector 328 Occ=0.000000D+00 E= 6.226337D-01 Symmetry=b1u + MO Center= 7.4D-09, -6.0D-10, -1.2D-11, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 -0.230843 22 C pz 217 -0.230843 23 C pz + 643 -0.230843 62 C pz 657 -0.230843 63 C pz + 9 0.229020 3 C pz 23 0.229020 4 C pz + 837 0.229020 81 C pz 851 0.229020 82 C pz + 207 0.194078 22 C pz 221 0.194078 23 C pz + + Vector 329 Occ=0.000000D+00 E= 6.284522D-01 Symmetry=ag + MO Center= -1.2D-10, -1.0D-12, 5.4D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.047165 9 C s 84 1.047165 10 C s + 778 1.047165 75 C s 792 1.047165 76 C s + 117 0.888468 14 C px 131 0.888468 15 C px + 733 -0.888468 70 C px 747 -0.888468 71 C px + 176 -0.812175 20 N s 190 -0.812175 21 N s + + Vector 330 Occ=0.000000D+00 E= 6.287646D-01 Symmetry=b3u + MO Center= 9.2D-11, -1.1D-11, 1.0D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.945005 9 C s 84 0.945005 10 C s + 778 -0.945005 75 C s 792 -0.945005 76 C s + 117 0.819342 14 C px 131 0.819342 15 C px + 733 0.819342 70 C px 747 0.819342 71 C px + 176 -0.746795 20 N s 190 -0.746795 21 N s + + Vector 331 Occ=0.000000D+00 E= 6.321757D-01 Symmetry=b2u + MO Center= 1.1D-10, -1.2D-10, -2.4D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.458833 42 C s 438 -2.458833 43 C s + 426 1.960249 42 C py 440 1.960249 43 C py + 395 -1.931602 39 C px 409 1.931602 40 C px + 455 1.931602 45 C px 469 -1.931602 46 C px + 394 -1.818220 39 C s 408 1.818220 40 C s + + Vector 332 Occ=0.000000D+00 E= 6.382132D-01 Symmetry=b2g + MO Center= -7.5D-09, 4.9D-15, -3.0D-14, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.249112 31 C pz 323 0.249112 32 C pz + 545 -0.249112 53 C pz 559 -0.249112 54 C pz + 143 0.234995 16 C pz 157 0.234995 17 C pz + 703 -0.234995 68 C pz 717 -0.234995 69 C pz + 147 -0.224254 16 C pz 161 -0.224254 17 C pz + + Vector 333 Occ=0.000000D+00 E= 6.382621D-01 Symmetry=b3u + MO Center= 4.0D-10, -2.9D-12, 1.1D-12, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.446217 42 C px 435 0.446217 43 C px + 70 0.392434 9 C s 84 0.392434 10 C s + 778 -0.392434 75 C s 792 -0.392434 76 C s + 425 -0.357707 42 C px 439 -0.357707 43 C px + 338 -0.334261 35 C s 352 -0.334261 36 C s + + Vector 334 Occ=0.000000D+00 E= 6.383048D-01 Symmetry=b1g + MO Center= 2.4D-12, -3.2D-11, -7.1D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.536341 39 C py 410 1.536341 40 C py + 456 -1.536341 45 C py 470 -1.536341 46 C py + 425 -1.281799 42 C px 439 1.281799 43 C px + 144 1.147517 16 C s 158 -1.147517 17 C s + 704 -1.147517 68 C s 718 1.147517 69 C s + + Vector 335 Occ=0.000000D+00 E= 6.498803D-01 Symmetry=ag + MO Center= 6.9D-08, -5.1D-09, -7.8D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.469868 22 C s 218 0.469868 23 C s + 644 0.469868 62 C s 658 0.469868 63 C s + 205 -0.404251 22 C px 219 -0.404251 23 C px + 645 0.404251 62 C px 659 0.404251 63 C px + 144 -0.346574 16 C s 158 -0.346574 17 C s + + Vector 336 Occ=0.000000D+00 E= 6.503740D-01 Symmetry=b3g + MO Center= -1.4D-13, 4.0D-10, -8.0D-15, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.381107 42 C pz 441 -0.381107 43 C pz + 423 -0.332687 42 C pz 437 0.332687 43 C pz + 203 0.226234 22 C pz 217 -0.226234 23 C pz + 643 0.226234 62 C pz 657 -0.226234 63 C pz + 207 -0.209531 22 C pz 221 0.209531 23 C pz + + Vector 337 Occ=0.000000D+00 E= 6.516716D-01 Symmetry=b1g + MO Center= 2.2D-13, 2.0D-11, -4.1D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 0.565785 42 C px 439 -0.565785 43 C px + 396 -0.534311 39 C py 410 -0.534311 40 C py + 456 0.534311 45 C py 470 0.534311 46 C py + 44 0.490732 7 C py 58 0.490732 8 C py + 808 -0.490732 77 C py 822 -0.490732 78 C py + + Vector 338 Occ=0.000000D+00 E= 6.529252D-01 Symmetry=b1u + MO Center= 4.6D-12, 3.2D-15, 1.9D-11, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.314578 42 C pz 441 0.314578 43 C pz + 423 -0.263481 42 C pz 437 -0.263481 43 C pz + 147 -0.229880 16 C pz 161 -0.229880 17 C pz + 707 -0.229880 68 C pz 721 -0.229880 69 C pz + 341 -0.224420 35 C pz 355 -0.224420 36 C pz + + Vector 339 Occ=0.000000D+00 E= 6.530843D-01 Symmetry=b2u + MO Center= 3.0D-12, 6.3D-09, -7.9D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.581079 29 C s 292 -0.581079 30 C s + 570 0.581079 55 C s 584 -0.581079 56 C s + 424 -0.517661 42 C s 438 0.517661 43 C s + 144 0.485472 16 C s 158 -0.485472 17 C s + 704 0.485472 68 C s 718 -0.485472 69 C s + + Vector 340 Occ=0.000000D+00 E= 6.533842D-01 Symmetry=au + MO Center= 5.6D-14, 3.0D-15, -9.4D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 0.255743 22 C pz 217 -0.255743 23 C pz + 643 -0.255743 62 C pz 657 0.255743 63 C pz + 207 -0.237529 22 C pz 221 0.237529 23 C pz + 647 0.237529 62 C pz 661 -0.237529 63 C pz + 73 0.218881 9 C pz 87 -0.218881 10 C pz + + Vector 341 Occ=0.000000D+00 E= 6.536219D-01 Symmetry=b3u + MO Center= -6.1D-08, -5.2D-12, 3.4D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.423536 22 C s 218 0.423536 23 C s + 644 -0.423536 62 C s 658 -0.423536 63 C s + 117 -0.327040 14 C px 131 -0.327040 15 C px + 733 -0.327040 70 C px 747 -0.327040 71 C px + 70 -0.324056 9 C s 84 -0.324056 10 C s + + Vector 342 Occ=0.000000D+00 E= 6.571767D-01 Symmetry=ag + MO Center= -3.7D-11, 2.4D-14, -2.3D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.437830 14 C s 130 0.437830 15 C s + 732 0.437830 70 C s 746 0.437830 71 C s + 70 -0.360529 9 C s 84 -0.360529 10 C s + 778 -0.360529 75 C s 792 -0.360529 76 C s + 117 -0.270310 14 C px 131 -0.270310 15 C px + + Vector 343 Occ=0.000000D+00 E= 6.583170D-01 Symmetry=b2u + MO Center= -2.1D-12, -1.3D-09, -1.5D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.670120 39 C s 408 -0.670120 40 C s + 454 0.670120 45 C s 468 -0.670120 46 C s + 424 -0.634306 42 C s 438 0.634306 43 C s + 426 -0.592099 42 C py 440 -0.592099 43 C py + 395 0.462875 39 C px 409 -0.462875 40 C px + + Vector 344 Occ=0.000000D+00 E= 6.609754D-01 Symmetry=b3u + MO Center= -5.1D-09, 1.9D-12, -7.1D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.374368 14 C s 130 0.374368 15 C s + 732 -0.374368 70 C s 746 -0.374368 71 C s + 206 0.291898 22 C py 220 -0.291898 23 C py + 646 -0.291898 62 C py 660 0.291898 63 C py + 425 -0.280298 42 C px 439 -0.280298 43 C px + + Vector 345 Occ=0.000000D+00 E= 6.610772D-01 Symmetry=b3u + MO Center= -4.0D-09, 3.0D-12, -9.4D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.729509 16 C s 158 0.729509 17 C s + 704 -0.729509 68 C s 718 -0.729509 69 C s + 204 -0.514618 22 C s 218 -0.514618 23 C s + 644 0.514618 62 C s 658 0.514618 63 C s + 145 0.395207 16 C px 159 0.395207 17 C px + + Vector 346 Occ=0.000000D+00 E= 6.611780D-01 Symmetry=ag + MO Center= 9.9D-12, 1.4D-13, 9.7D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.628637 16 C s 158 0.628637 17 C s + 704 0.628637 68 C s 718 0.628637 69 C s + 204 -0.452086 22 C s 218 -0.452086 23 C s + 644 -0.452086 62 C s 658 -0.452086 63 C s + 206 -0.424733 22 C py 220 0.424733 23 C py + + Vector 347 Occ=0.000000D+00 E= 6.613512D-01 Symmetry=b3g + MO Center= 7.3D-13, 3.1D-10, -1.4D-15, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.621435 42 C pz 441 -0.621435 43 C pz + 423 -0.542326 42 C pz 437 0.542326 43 C pz + 147 0.170489 16 C pz 161 -0.170489 17 C pz + 707 0.170489 68 C pz 721 -0.170489 69 C pz + 143 -0.167481 16 C pz 157 0.167481 17 C pz + + Vector 348 Occ=0.000000D+00 E= 6.614532D-01 Symmetry=b2g + MO Center= 9.6D-11, -1.9D-13, -7.1D-14, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.341682 22 C pz 221 0.341682 23 C pz + 647 -0.341682 62 C pz 661 -0.341682 63 C pz + 9 -0.277066 3 C pz 23 -0.277066 4 C pz + 203 -0.276649 22 C pz 217 -0.276649 23 C pz + 309 -0.276493 31 C pz 323 -0.276493 32 C pz + + Vector 349 Occ=0.000000D+00 E= 6.660148D-01 Symmetry=b1g + MO Center= -3.6D-13, 2.6D-12, -1.1D-12, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.024724 39 C py 410 1.024724 40 C py + 456 -1.024724 45 C py 470 -1.024724 46 C py + 425 -0.870436 42 C px 439 0.870436 43 C px + 204 -0.583672 22 C s 218 0.583672 23 C s + 644 0.583672 62 C s 658 -0.583672 63 C s + + Vector 350 Occ=0.000000D+00 E= 6.661957D-01 Symmetry=b1u + MO Center= 9.5D-13, 8.3D-14, -9.0D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.321675 42 C pz 441 -0.321675 43 C pz + 207 0.303028 22 C pz 221 0.303028 23 C pz + 647 0.303028 62 C pz 661 0.303028 63 C pz + 13 0.254806 3 C pz 27 0.254806 4 C pz + 841 0.254806 81 C pz 855 0.254806 82 C pz + + Vector 351 Occ=0.000000D+00 E= 6.734315D-01 Symmetry=b3u + MO Center= 7.3D-10, -2.8D-12, 1.2D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.611999 39 C s 408 0.611999 40 C s + 454 -0.611999 45 C s 468 -0.611999 46 C s + 306 -0.487272 31 C s 320 -0.487272 32 C s + 542 0.487272 53 C s 556 0.487272 54 C s + 278 -0.448875 29 C s 292 -0.448875 30 C s + + Vector 352 Occ=0.000000D+00 E= 6.748157D-01 Symmetry=ag + MO Center= 3.0D-11, 2.0D-13, -6.5D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.444552 31 C s 320 0.444552 32 C s + 542 0.444552 53 C s 556 0.444552 54 C s + 144 -0.381310 16 C s 158 -0.381310 17 C s + 704 -0.381310 68 C s 718 -0.381310 69 C s + 204 0.371022 22 C s 218 0.371022 23 C s + + Vector 353 Occ=0.000000D+00 E= 6.773744D-01 Symmetry=b2u + MO Center= 2.2D-08, -2.1D-10, -1.8D-11, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.008389 3 C s 24 -1.008389 4 C s + 838 1.008389 81 C s 852 -1.008389 82 C s + 70 -0.853087 9 C s 84 0.853087 10 C s + 778 -0.853087 75 C s 792 0.853087 76 C s + 204 -0.754252 22 C s 218 0.754252 23 C s + + Vector 354 Occ=0.000000D+00 E= 6.821595D-01 Symmetry=b2g + MO Center= -3.9D-11, -8.8D-13, 1.6D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.430015 16 C pz 161 0.430015 17 C pz + 707 -0.430015 68 C pz 721 -0.430015 69 C pz + 45 -0.338933 7 C pz 59 -0.338933 8 C pz + 809 0.338933 77 C pz 823 0.338933 78 C pz + 143 -0.296782 16 C pz 157 -0.296782 17 C pz + + Vector 355 Occ=0.000000D+00 E= 6.865310D-01 Symmetry=b1g + MO Center= -1.1D-09, -3.1D-11, -2.4D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.881563 9 C s 84 -0.881563 10 C s + 778 -0.881564 75 C s 792 0.881564 76 C s + 278 -0.872371 29 C s 292 0.872371 30 C s + 570 0.872371 55 C s 584 -0.872371 56 C s + 339 -0.736765 35 C px 353 0.736765 36 C px + + Vector 356 Occ=0.000000D+00 E= 6.867680D-01 Symmetry=b2u + MO Center= -3.0D-11, 6.6D-11, -2.5D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -0.985704 29 C s 292 0.985704 30 C s + 570 -0.985704 55 C s 584 0.985704 56 C s + 70 0.968133 9 C s 84 -0.968133 10 C s + 778 0.968133 75 C s 792 -0.968133 76 C s + 339 -0.722510 35 C px 353 0.722510 36 C px + + Vector 357 Occ=0.000000D+00 E= 6.887672D-01 Symmetry=b1u + MO Center= 1.4D-12, 4.1D-14, 1.8D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.439325 42 C pz 441 0.439325 43 C pz + 147 0.397792 16 C pz 161 0.397792 17 C pz + 707 0.397792 68 C pz 721 0.397792 69 C pz + 309 0.368159 31 C pz 323 0.368159 32 C pz + 545 0.368159 53 C pz 559 0.368159 54 C pz + + Vector 358 Occ=0.000000D+00 E= 6.897155D-01 Symmetry=au + MO Center= -8.1D-15, 3.0D-12, 3.8D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.415190 24 C pz 249 -0.415190 25 C pz + 619 -0.415190 60 C pz 633 0.415190 61 C pz + 341 -0.378559 35 C pz 355 0.378559 36 C pz + 513 0.378559 49 C pz 527 -0.378559 50 C pz + 119 0.359754 14 C pz 133 -0.359754 15 C pz + + Vector 359 Occ=0.000000D+00 E= 6.902916D-01 Symmetry=b1g + MO Center= -2.5D-08, -4.5D-10, 9.5D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.482003 39 C py 410 1.482003 40 C py + 456 -1.482003 45 C py 470 -1.482003 46 C py + 425 -1.331093 42 C px 439 1.331093 43 C px + 10 -1.118630 3 C s 24 1.118630 4 C s + 838 1.118630 81 C s 852 -1.118630 82 C s + + Vector 360 Occ=0.000000D+00 E= 6.915496D-01 Symmetry=b3g + MO Center= -5.6D-13, -7.3D-12, 1.5D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.404940 24 C pz 249 -0.404940 25 C pz + 619 0.404940 60 C pz 633 -0.404940 61 C pz + 119 0.395798 14 C pz 133 -0.395798 15 C pz + 735 0.395798 70 C pz 749 -0.395798 71 C pz + 341 -0.352781 35 C pz 355 0.352781 36 C pz + + Vector 361 Occ=0.000000D+00 E= 6.964832D-01 Symmetry=b3u + MO Center= -4.7D-10, 7.7D-10, -1.3D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.728943 28 N s 598 -0.728943 57 N s + 308 -0.562338 31 C py 322 0.562338 32 C py + 544 0.562338 53 C py 558 -0.562338 54 C py + 306 -0.521476 31 C s 320 -0.521476 32 C s + 542 0.521476 53 C s 556 0.521476 54 C s + + Vector 362 Occ=0.000000D+00 E= 6.978284D-01 Symmetry=ag + MO Center= 1.8D-12, 3.6D-10, 9.4D-13, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.611251 22 C s 218 0.611251 23 C s + 644 0.611251 62 C s 658 0.611251 63 C s + 144 -0.547062 16 C s 158 -0.547062 17 C s + 264 -0.546426 28 N s 598 -0.546426 57 N s + 704 -0.547062 68 C s 718 -0.547062 69 C s + + Vector 363 Occ=0.000000D+00 E= 7.020185D-01 Symmetry=b3u + MO Center= 4.2D-08, -7.3D-09, 1.4D-11, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.924565 22 C s 218 0.924565 23 C s + 644 -0.924565 62 C s 658 -0.924565 63 C s + 144 -0.824756 16 C s 158 -0.824756 17 C s + 704 0.824756 68 C s 718 0.824756 69 C s + 146 -0.554629 16 C py 160 0.554629 17 C py + + Vector 364 Occ=0.000000D+00 E= 7.041468D-01 Symmetry=au + MO Center= -3.2D-13, 1.2D-12, -1.9D-12, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.388560 3 C pz 27 -0.388560 4 C pz + 841 -0.388560 81 C pz 855 0.388560 82 C pz + 207 0.355004 22 C pz 221 -0.355004 23 C pz + 647 -0.355004 62 C pz 661 0.355004 63 C pz + 147 -0.299855 16 C pz 161 0.299855 17 C pz + + Vector 365 Occ=0.000000D+00 E= 7.065776D-01 Symmetry=b3g + MO Center= 2.4D-10, -2.6D-10, -1.9D-10, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.366920 16 C pz 161 -0.366920 17 C pz + 707 0.366920 68 C pz 721 -0.366920 69 C pz + 207 -0.355559 22 C pz 221 0.355559 23 C pz + 647 -0.355559 62 C pz 661 0.355559 63 C pz + 13 -0.324047 3 C pz 27 0.324047 4 C pz + + Vector 366 Occ=0.000000D+00 E= 7.069163D-01 Symmetry=b2u + MO Center= 4.8D-10, -1.4D-11, 2.0D-10, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.081002 22 C s 218 1.081002 23 C s + 644 -1.081002 62 C s 658 1.081002 63 C s + 144 1.007671 16 C s 158 -1.007671 17 C s + 704 1.007671 68 C s 718 -1.007671 69 C s + 205 0.521890 22 C px 219 -0.521890 23 C px + + Vector 367 Occ=0.000000D+00 E= 7.090095D-01 Symmetry=ag + MO Center= -3.8D-08, -2.3D-12, -7.2D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -0.632411 22 C s 218 -0.632411 23 C s + 644 -0.632411 62 C s 658 -0.632411 63 C s + 144 0.626070 16 C s 158 0.626070 17 C s + 704 0.626070 68 C s 718 0.626070 69 C s + 116 -0.487717 14 C s 130 -0.487717 15 C s + + Vector 368 Occ=0.000000D+00 E= 7.097921D-01 Symmetry=b1g + MO Center= 6.9D-10, 6.8D-09, -8.2D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.183267 22 C s 218 1.183267 23 C s + 644 1.183267 62 C s 658 -1.183267 63 C s + 144 1.139294 16 C s 158 -1.139294 17 C s + 704 -1.139294 68 C s 718 1.139294 69 C s + 396 -0.821492 39 C py 410 -0.821492 40 C py + + Vector 369 Occ=0.000000D+00 E= 7.148787D-01 Symmetry=b2u + MO Center= 1.1D-09, -3.1D-11, -2.5D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.490248 3 C s 24 -1.490248 4 C s + 838 1.490248 81 C s 852 -1.490248 82 C s + 11 0.840036 3 C px 25 -0.840036 4 C px + 839 -0.840036 81 C px 853 0.840036 82 C px + 12 0.618194 3 C py 26 0.618194 4 C py + + Vector 370 Occ=0.000000D+00 E= 7.153505D-01 Symmetry=b1g + MO Center= -9.9D-11, 3.4D-10, 3.3D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.190032 3 C s 24 -1.190032 4 C s + 838 -1.190032 81 C s 852 1.190032 82 C s + 11 0.693240 3 C px 25 -0.693240 4 C px + 839 0.693240 81 C px 853 -0.693240 82 C px + 396 0.598415 39 C py 410 0.598415 40 C py + + Vector 371 Occ=0.000000D+00 E= 7.166136D-01 Symmetry=b3u + MO Center= -2.1D-10, 2.6D-10, -8.6D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.554143 11 N s 764 -0.554143 74 N s + 264 -0.508501 28 N s 598 0.508501 57 N s + 44 -0.456215 7 C py 58 0.456215 8 C py + 808 0.456215 77 C py 822 -0.456215 78 C py + 278 -0.357561 29 C s 292 -0.357561 30 C s + + Vector 372 Occ=0.000000D+00 E= 7.190582D-01 Symmetry=ag + MO Center= 7.1D-09, 9.8D-11, -5.9D-11, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.452860 11 N s 764 0.452860 74 N s + 424 -0.437400 42 C s 438 -0.437400 43 C s + 44 -0.410071 7 C py 58 0.410071 8 C py + 808 -0.410071 77 C py 822 0.410071 78 C py + 278 -0.314864 29 C s 292 -0.314864 30 C s + + Vector 373 Occ=0.000000D+00 E= 7.222163D-01 Symmetry=b2g + MO Center= -1.5D-12, 2.0D-14, 1.5D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.427474 22 C pz 221 0.427474 23 C pz + 647 -0.427474 62 C pz 661 -0.427474 63 C pz + 45 0.420750 7 C pz 59 0.420750 8 C pz + 809 -0.420750 77 C pz 823 -0.420750 78 C pz + 235 -0.389221 24 C pz 249 -0.389221 25 C pz + + Vector 374 Occ=0.000000D+00 E= 7.257059D-01 Symmetry=b1u + MO Center= -7.2D-13, 6.3D-11, 7.2D-11, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.489592 42 C pz 441 -0.489592 43 C pz + 235 0.449897 24 C pz 249 0.449897 25 C pz + 619 0.449897 60 C pz 633 0.449897 61 C pz + 207 -0.360522 22 C pz 221 -0.360522 23 C pz + 647 -0.360522 62 C pz 661 -0.360522 63 C pz + + Vector 375 Occ=0.000000D+00 E= 7.268557D-01 Symmetry=ag + MO Center= -2.2D-09, 1.0D-10, 3.1D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.578576 11 N s 764 -0.578576 74 N s + 44 0.527441 7 C py 58 -0.527441 8 C py + 808 0.527441 77 C py 822 -0.527441 78 C py + 233 -0.410622 24 C px 247 -0.410622 25 C px + 617 0.410622 60 C px 631 0.410622 61 C px + + Vector 376 Occ=0.000000D+00 E= 7.282052D-01 Symmetry=b1g + MO Center= 8.1D-10, 2.3D-11, 3.5D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.009095 3 C s 24 -1.009095 4 C s + 838 -1.009095 81 C s 852 1.009095 82 C s + 12 0.547547 3 C py 26 0.547547 4 C py + 840 -0.547547 81 C py 854 -0.547547 82 C py + 425 -0.511099 42 C px 439 0.511099 43 C px + + Vector 377 Occ=0.000000D+00 E= 7.287450D-01 Symmetry=b3u + MO Center= -7.1D-09, -3.1D-10, 9.8D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.577105 11 N s 764 -0.577105 74 N s + 233 0.570699 24 C px 247 0.570699 25 C px + 617 0.570699 60 C px 631 0.570699 61 C px + 44 -0.522289 7 C py 58 0.522289 8 C py + 808 0.522289 77 C py 822 -0.522289 78 C py + + Vector 378 Occ=0.000000D+00 E= 7.325509D-01 Symmetry=au + MO Center= -1.0D-10, 2.4D-12, 6.4D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.460733 16 C pz 161 -0.460733 17 C pz + 707 -0.460733 68 C pz 721 0.460733 69 C pz + 207 -0.444842 22 C pz 221 0.444842 23 C pz + 647 0.444842 62 C pz 661 -0.444842 63 C pz + 13 0.392146 3 C pz 27 -0.392146 4 C pz + + Vector 379 Occ=0.000000D+00 E= 7.344856D-01 Symmetry=b2u + MO Center= -4.8D-11, 6.3D-13, -2.7D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.898344 3 C s 24 -0.898344 4 C s + 838 0.898344 81 C s 852 -0.898344 82 C s + 12 0.568700 3 C py 26 0.568700 4 C py + 840 0.568700 81 C py 854 0.568700 82 C py + 339 0.441742 35 C px 353 -0.441742 36 C px + + Vector 380 Occ=0.000000D+00 E= 7.350798D-01 Symmetry=b2g + MO Center= -3.4D-13, -4.0D-13, -1.6D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.545095 29 C pz 295 0.545095 30 C pz + 573 -0.545095 55 C pz 587 -0.545095 56 C pz + 73 0.511847 9 C pz 87 0.511847 10 C pz + 781 -0.511847 75 C pz 795 -0.511847 76 C pz + 235 -0.333305 24 C pz 249 -0.333305 25 C pz + + Vector 381 Occ=0.000000D+00 E= 7.355952D-01 Symmetry=b1u + MO Center= -6.8D-13, 1.4D-12, -2.0D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.525020 29 C pz 295 0.525020 30 C pz + 573 0.525020 55 C pz 587 0.525020 56 C pz + 73 0.515705 9 C pz 87 0.515705 10 C pz + 781 0.515705 75 C pz 795 0.515705 76 C pz + 45 -0.366044 7 C pz 59 -0.366044 8 C pz + + Vector 382 Occ=0.000000D+00 E= 7.358086D-01 Symmetry=b3g + MO Center= -1.3D-13, -8.5D-14, 2.2D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.468068 3 C pz 27 -0.468068 4 C pz + 841 0.468068 81 C pz 855 -0.468068 82 C pz + 207 -0.448980 22 C pz 221 0.448980 23 C pz + 647 -0.448980 62 C pz 661 0.448980 63 C pz + 341 -0.446521 35 C pz 355 0.446521 36 C pz + + Vector 383 Occ=0.000000D+00 E= 7.370782D-01 Symmetry=ag + MO Center= -1.2D-09, -1.6D-10, -4.7D-13, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.832788 28 N s 598 0.832788 57 N s + 306 -0.725933 31 C s 320 -0.725933 32 C s + 542 -0.725933 53 C s 556 -0.725933 54 C s + 308 -0.377965 31 C py 322 0.377965 32 C py + 544 -0.377965 53 C py 558 0.377965 54 C py + + Vector 384 Occ=0.000000D+00 E= 7.408808D-01 Symmetry=b1g + MO Center= 3.1D-10, 1.9D-10, -3.3D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -0.499383 42 C px 439 0.499383 43 C px + 232 0.463926 24 C s 246 -0.463926 25 C s + 616 -0.463926 60 C s 630 0.463926 61 C s + 279 0.431278 29 C px 293 -0.431278 30 C px + 571 0.431278 55 C px 585 -0.431278 56 C px + + Vector 385 Occ=0.000000D+00 E= 7.620246D-01 Symmetry=au + MO Center= -2.0D-10, 2.1D-12, 2.2D-13, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.657970 39 C pz 411 -0.657970 40 C pz + 457 -0.657970 45 C pz 471 0.657970 46 C pz + 235 0.375692 24 C pz 249 -0.375692 25 C pz + 393 -0.377484 39 C pz 407 0.377484 40 C pz + 453 0.377484 45 C pz 467 -0.377484 46 C pz + + Vector 386 Occ=0.000000D+00 E= 7.645132D-01 Symmetry=b2u + MO Center= 4.7D-10, 1.3D-11, -7.7D-14, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 -1.248579 42 C py 440 -1.248579 43 C py + 424 -1.157900 42 C s 438 1.157900 43 C s + 395 1.141926 39 C px 409 -1.141926 40 C px + 455 -1.141926 45 C px 469 1.141926 46 C px + 394 0.847367 39 C s 408 -0.847367 40 C s + + Vector 387 Occ=0.000000D+00 E= 7.681237D-01 Symmetry=b1g + MO Center= 1.6D-10, -1.8D-10, -1.3D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.441412 39 C py 410 3.441412 40 C py + 456 -3.441412 45 C py 470 -3.441412 46 C py + 425 -2.818643 42 C px 439 2.818643 43 C px + 366 2.308168 37 N s 380 -2.308168 38 N s + 482 -2.308168 47 N s 496 2.308168 48 N s + + Vector 388 Occ=0.000000D+00 E= 7.691463D-01 Symmetry=b3u + MO Center= -1.6D-10, -6.2D-11, 4.3D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.681184 28 N s 598 -0.681184 57 N s + 307 0.632865 31 C px 321 0.632865 32 C px + 543 0.632865 53 C px 557 0.632865 54 C px + 306 -0.543284 31 C s 320 -0.543284 32 C s + 542 0.543284 53 C s 556 0.543284 54 C s + + Vector 389 Occ=0.000000D+00 E= 7.731431D-01 Symmetry=b2g + MO Center= 1.4D-12, 1.7D-13, 8.5D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.506601 16 C pz 161 0.506601 17 C pz + 707 -0.506601 68 C pz 721 -0.506601 69 C pz + 119 -0.371746 14 C pz 133 -0.371746 15 C pz + 735 0.371746 70 C pz 749 0.371746 71 C pz + 45 0.361800 7 C pz 59 0.361800 8 C pz + + Vector 390 Occ=0.000000D+00 E= 7.733343D-01 Symmetry=b2u + MO Center= -1.2D-10, 8.4D-10, 2.8D-11, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.514873 37 N s 380 -1.514873 38 N s + 482 1.514873 47 N s 496 -1.514873 48 N s + 339 -1.322449 35 C px 353 1.322449 36 C px + 511 1.322449 49 C px 525 -1.322449 50 C px + 395 1.312684 39 C px 409 -1.312684 40 C px + + Vector 391 Occ=0.000000D+00 E= 7.733365D-01 Symmetry=b1u + MO Center= -5.1D-14, 6.2D-12, -6.8D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.497707 42 C pz 441 0.497707 43 C pz + 119 0.466678 14 C pz 133 0.466678 15 C pz + 735 0.466678 70 C pz 749 0.466678 71 C pz + 147 -0.399517 16 C pz 161 -0.399517 17 C pz + 707 -0.399517 68 C pz 721 -0.399517 69 C pz + + Vector 392 Occ=0.000000D+00 E= 7.751872D-01 Symmetry=ag + MO Center= -3.1D-12, 3.4D-10, -4.1D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.939348 11 N s 764 -0.939348 74 N s + 42 0.896831 7 C s 56 0.896831 8 C s + 806 0.896831 77 C s 820 0.896831 78 C s + 72 -0.645150 9 C py 86 0.645150 10 C py + 780 -0.645150 75 C py 794 0.645150 76 C py + + Vector 393 Occ=0.000000D+00 E= 7.752560D-01 Symmetry=b3u + MO Center= -5.8D-11, -4.3D-10, 1.1D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.965795 11 N s 764 0.965795 74 N s + 42 0.912475 7 C s 56 0.912475 8 C s + 806 -0.912475 77 C s 820 -0.912475 78 C s + 72 -0.658540 9 C py 86 0.658540 10 C py + 780 0.658540 75 C py 794 -0.658540 76 C py + + Vector 394 Occ=0.000000D+00 E= 7.759624D-01 Symmetry=ag + MO Center= 1.2D-10, -1.1D-09, -1.2D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 0.592203 31 C px 321 0.592203 32 C px + 543 -0.592203 53 C px 557 -0.592203 54 C px + 264 0.510399 28 N s 598 0.510399 57 N s + 338 -0.500342 35 C s 352 -0.500342 36 C s + 510 -0.500342 49 C s 524 -0.500342 50 C s + + Vector 395 Occ=0.000000D+00 E= 7.871907D-01 Symmetry=b1u + MO Center= -6.4D-13, 1.7D-10, -6.1D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.432556 9 C pz 87 0.432556 10 C pz + 781 0.432556 75 C pz 795 0.432556 76 C pz + 207 0.428203 22 C pz 221 0.428203 23 C pz + 647 0.428203 62 C pz 661 0.428203 63 C pz + 147 -0.374249 16 C pz 161 -0.374249 17 C pz + + Vector 396 Occ=0.000000D+00 E= 7.956264D-01 Symmetry=b2g + MO Center= -4.2D-13, 4.9D-14, -9.6D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.448239 9 C pz 87 0.448239 10 C pz + 781 -0.448239 75 C pz 795 -0.448239 76 C pz + 119 -0.389655 14 C pz 133 -0.389655 15 C pz + 735 0.389655 70 C pz 749 0.389655 71 C pz + 281 -0.333258 29 C pz 295 -0.333258 30 C pz + + Vector 397 Occ=0.000000D+00 E= 7.966868D-01 Symmetry=b3g + MO Center= 2.0D-13, 8.0D-13, -2.9D-11, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.431608 3 C pz 27 -0.431608 4 C pz + 841 0.431608 81 C pz 855 -0.431608 82 C pz + 281 -0.401882 29 C pz 295 0.401882 30 C pz + 573 -0.401882 55 C pz 587 0.401882 56 C pz + 341 0.394868 35 C pz 355 -0.394868 36 C pz + + Vector 398 Occ=0.000000D+00 E= 8.092782D-01 Symmetry=au + MO Center= 6.7D-11, -3.2D-13, 8.3D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.417843 9 C pz 87 -0.417843 10 C pz + 781 -0.417843 75 C pz 795 0.417843 76 C pz + 397 0.365579 39 C pz 411 -0.365579 40 C pz + 457 -0.365579 45 C pz 471 0.365579 46 C pz + 281 0.343017 29 C pz 295 -0.343017 30 C pz + + Vector 399 Occ=0.000000D+00 E= 8.253825D-01 Symmetry=b3g + MO Center= -2.3D-13, 8.3D-14, 4.6D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.550724 31 C pz 323 -0.550724 32 C pz + 545 0.550724 53 C pz 559 -0.550724 54 C pz + 45 0.544506 7 C pz 59 -0.544506 8 C pz + 809 0.544506 77 C pz 823 -0.544506 78 C pz + 341 -0.342260 35 C pz 355 0.342260 36 C pz + + Vector 400 Occ=0.000000D+00 E= 8.277187D-01 Symmetry=b2g + MO Center= 1.9D-13, -2.8D-13, -2.8D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.756222 24 C pz 249 0.756222 25 C pz + 619 -0.756222 60 C pz 633 -0.756222 61 C pz + 101 -0.412050 11 N pz 767 0.412050 74 N pz + 179 -0.365999 20 N pz 193 -0.365999 21 N pz + 675 0.365999 64 N pz 689 0.365999 65 N pz + + Vector 401 Occ=0.000000D+00 E= 8.300056D-01 Symmetry=b1u + MO Center= 3.1D-13, 6.2D-12, 2.0D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.764631 24 C pz 249 0.764631 25 C pz + 619 0.764631 60 C pz 633 0.764631 61 C pz + 101 -0.460052 11 N pz 767 -0.460052 74 N pz + 179 -0.444688 20 N pz 193 -0.444688 21 N pz + 675 -0.444688 64 N pz 689 -0.444688 65 N pz + + Vector 402 Occ=0.000000D+00 E= 8.304630D-01 Symmetry=au + MO Center= 1.2D-12, 5.6D-14, -6.7D-14, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.526236 7 C pz 59 0.526236 8 C pz + 809 0.526236 77 C pz 823 -0.526236 78 C pz + 119 0.510578 14 C pz 133 -0.510578 15 C pz + 735 -0.510578 70 C pz 749 0.510578 71 C pz + 13 0.481040 3 C pz 27 -0.481040 4 C pz + + Vector 403 Occ=0.000000D+00 E= 8.397997D-01 Symmetry=b1u + MO Center= 3.0D-13, 7.4D-12, 3.6D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.683731 14 C pz 133 0.683731 15 C pz + 735 0.683731 70 C pz 749 0.683731 71 C pz + 179 -0.391417 20 N pz 193 -0.391417 21 N pz + 675 -0.391417 64 N pz 689 -0.391417 65 N pz + 267 -0.350477 28 N pz 601 -0.350477 57 N pz + + Vector 404 Occ=0.000000D+00 E= 8.503386D-01 Symmetry=b2g + MO Center= -2.4D-13, 1.3D-13, -7.4D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.640174 14 C pz 133 0.640174 15 C pz + 735 -0.640174 70 C pz 749 -0.640174 71 C pz + 309 0.526092 31 C pz 323 0.526092 32 C pz + 545 -0.526092 53 C pz 559 -0.526092 54 C pz + 179 -0.486361 20 N pz 193 -0.486361 21 N pz + + Vector 405 Occ=0.000000D+00 E= 8.602791D-01 Symmetry=b2u + MO Center= 1.1D-11, 1.8D-11, -1.5D-14, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.050534 35 C px 353 -2.050534 36 C px + 511 -2.050534 49 C px 525 2.050534 50 C px + 307 1.564680 31 C px 321 -1.564680 32 C px + 543 -1.564680 53 C px 557 1.564680 54 C px + 426 -1.418702 42 C py 440 -1.418702 43 C py + + Vector 406 Occ=0.000000D+00 E= 8.619284D-01 Symmetry=b3g + MO Center= 1.6D-13, 1.1D-12, -2.5D-12, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.564536 14 C pz 133 -0.564536 15 C pz + 735 0.564536 70 C pz 749 -0.564536 71 C pz + 397 -0.556480 39 C pz 411 0.556480 40 C pz + 427 0.558501 42 C pz 441 -0.558501 43 C pz + 457 -0.556480 45 C pz 471 0.556480 46 C pz + + Vector 407 Occ=0.000000D+00 E= 8.633645D-01 Symmetry=b1g + MO Center= -4.8D-11, -9.6D-12, -7.1D-14, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 2.153698 39 C py 410 2.153698 40 C py + 456 -2.153698 45 C py 470 -2.153698 46 C py + 425 -1.479940 42 C px 439 1.479940 43 C px + 280 0.927302 29 C py 294 0.927302 30 C py + 572 -0.927302 55 C py 586 -0.927302 56 C py + + Vector 408 Occ=0.000000D+00 E= 8.692108D-01 Symmetry=au + MO Center= -1.7D-12, -1.1D-12, -6.0D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.566423 7 C pz 59 -0.566423 8 C pz + 809 -0.566423 77 C pz 823 0.566423 78 C pz + 73 -0.551027 9 C pz 87 0.551027 10 C pz + 781 0.551027 75 C pz 795 -0.551027 76 C pz + 309 -0.548031 31 C pz 323 0.548031 32 C pz + + Vector 409 Occ=0.000000D+00 E= 8.695219D-01 Symmetry=b3g + MO Center= -2.7D-13, 5.2D-14, -3.1D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.611522 7 C pz 59 -0.611522 8 C pz + 809 0.611522 77 C pz 823 -0.611522 78 C pz + 309 -0.594600 31 C pz 323 0.594600 32 C pz + 545 -0.594600 53 C pz 559 0.594600 54 C pz + 73 -0.487690 9 C pz 87 0.487690 10 C pz + + Vector 410 Occ=0.000000D+00 E= 8.698933D-01 Symmetry=b3u + MO Center= 8.8D-12, -4.3D-12, 1.3D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -0.974923 24 C s 246 -0.974923 25 C s + 616 0.974923 60 C s 630 0.974923 61 C s + 116 0.895844 14 C s 130 0.895844 15 C s + 732 -0.895844 70 C s 746 -0.895844 71 C s + 234 -0.826859 24 C py 248 0.826859 25 C py + + Vector 411 Occ=0.000000D+00 E= 8.703063D-01 Symmetry=ag + MO Center= 6.8D-12, -5.6D-11, 8.6D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -0.985368 24 C s 246 -0.985368 25 C s + 616 -0.985368 60 C s 630 -0.985368 61 C s + 116 0.910220 14 C s 130 0.910220 15 C s + 732 0.910220 70 C s 746 0.910220 71 C s + 234 -0.838356 24 C py 248 0.838356 25 C py + + Vector 412 Occ=0.000000D+00 E= 8.753883D-01 Symmetry=b3u + MO Center= 2.8D-11, 7.4D-11, -6.5D-14, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.071063 14 C px 131 -1.071063 15 C px + 733 -1.071063 70 C px 747 -1.071063 71 C px + 98 -1.045374 11 N s 764 1.045374 74 N s + 44 0.989597 7 C py 58 -0.989597 8 C py + 808 -0.989597 77 C py 822 0.989597 78 C py + + Vector 413 Occ=0.000000D+00 E= 8.754823D-01 Symmetry=ag + MO Center= 4.0D-11, 6.5D-11, 8.8D-14, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.077479 14 C px 131 -1.077479 15 C px + 733 1.077479 70 C px 747 1.077479 71 C px + 98 -1.025964 11 N s 764 -1.025964 74 N s + 44 0.985716 7 C py 58 -0.985716 8 C py + 808 0.985716 77 C py 822 -0.985716 78 C py + + Vector 414 Occ=0.000000D+00 E= 8.857199D-01 Symmetry=b1g + MO Center= 1.9D-10, 9.2D-11, 1.7D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.003239 35 C px 353 -2.003239 36 C px + 511 2.003239 49 C px 525 -2.003239 50 C px + 279 -1.697950 29 C px 293 1.697950 30 C px + 571 -1.697950 55 C px 585 1.697950 56 C px + 307 1.504930 31 C px 321 -1.504930 32 C px + + Vector 415 Occ=0.000000D+00 E= 8.863019D-01 Symmetry=au + MO Center= -2.3D-12, 3.8D-13, 1.1D-13, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.617847 24 C pz 249 -0.617847 25 C pz + 619 -0.617847 60 C pz 633 0.617847 61 C pz + 341 0.614008 35 C pz 355 -0.614008 36 C pz + 513 -0.614008 49 C pz 527 0.614008 50 C pz + 119 -0.359729 14 C pz 133 0.359729 15 C pz + + Vector 416 Occ=0.000000D+00 E= 8.877637D-01 Symmetry=b2u + MO Center= 1.4D-11, 3.0D-11, 2.9D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.421330 24 C px 247 -1.421330 25 C px + 617 -1.421330 60 C px 631 1.421330 61 C px + 306 -1.033634 31 C s 320 1.033634 32 C s + 542 -1.033634 53 C s 556 1.033634 54 C s + 339 -1.027848 35 C px 353 1.027848 36 C px + + Vector 417 Occ=0.000000D+00 E= 8.974669D-01 Symmetry=b3u + MO Center= 2.2D-13, 4.4D-12, -2.1D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.724890 39 C s 408 0.724890 40 C s + 454 -0.724890 45 C s 468 -0.724890 46 C s + 205 0.589976 22 C px 219 0.589976 23 C px + 645 0.589976 62 C px 659 0.589976 63 C px + 116 0.577202 14 C s 130 0.577202 15 C s + + Vector 418 Occ=0.000000D+00 E= 8.975587D-01 Symmetry=ag + MO Center= -8.5D-11, -2.9D-11, -3.8D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 -0.631915 29 C py 294 0.631915 30 C py + 572 -0.631915 55 C py 586 0.631915 56 C py + 205 0.610342 22 C px 219 0.610342 23 C px + 645 -0.610342 62 C px 659 -0.610342 63 C px + 339 -0.555418 35 C px 353 -0.555418 36 C px + + Vector 419 Occ=0.000000D+00 E= 9.063053D-01 Symmetry=ag + MO Center= -3.9D-11, -1.5D-11, 5.6D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.177557 7 C py 58 -1.177557 8 C py + 808 1.177557 77 C py 822 -1.177557 78 C py + 11 -1.069662 3 C px 25 -1.069662 4 C px + 839 1.069662 81 C px 853 1.069662 82 C px + 70 1.031456 9 C s 84 1.031456 10 C s + + Vector 420 Occ=0.000000D+00 E= 9.066883D-01 Symmetry=b3u + MO Center= 4.5D-12, 7.8D-12, -4.5D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.175182 7 C py 58 -1.175182 8 C py + 808 -1.175182 77 C py 822 1.175182 78 C py + 11 -1.058968 3 C px 25 -1.058968 4 C px + 839 -1.058968 81 C px 853 -1.058968 82 C px + 70 1.023627 9 C s 84 1.023627 10 C s + + Vector 421 Occ=0.000000D+00 E= 9.087879D-01 Symmetry=b1g + MO Center= 1.5D-07, -4.4D-09, 3.9D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -1.840889 42 C px 439 1.840889 43 C px + 396 1.775588 39 C py 410 1.775588 40 C py + 456 -1.775588 45 C py 470 -1.775588 46 C py + 339 -1.166077 35 C px 353 1.166077 36 C px + 511 -1.166077 49 C px 525 1.166077 50 C px + + Vector 422 Occ=0.000000D+00 E= 9.107427D-01 Symmetry=b1u + MO Center= 1.5D-12, 5.1D-14, 3.3D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.510014 37 N pz 383 0.510014 38 N pz + 485 0.510014 47 N pz 499 0.510014 48 N pz + 341 -0.403126 35 C pz 355 -0.403126 36 C pz + 513 -0.403126 49 C pz 527 -0.403126 50 C pz + 101 -0.399661 11 N pz 767 -0.399661 74 N pz + + Vector 423 Occ=0.000000D+00 E= 9.123423D-01 Symmetry=b2u + MO Center= -6.3D-08, 1.5D-11, 2.8D-14, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.211731 16 C px 159 -1.211731 17 C px + 705 -1.211731 68 C px 719 1.211731 69 C px + 72 1.059813 9 C py 86 1.059813 10 C py + 205 1.058206 22 C px 219 -1.058206 23 C px + 645 -1.058206 62 C px 659 1.058206 63 C px + + Vector 424 Occ=0.000000D+00 E= 9.128006D-01 Symmetry=b2g + MO Center= 9.3D-10, -1.8D-10, 3.2D-12, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.722609 37 N pz 383 0.722609 38 N pz + 485 -0.722609 47 N pz 499 -0.722609 48 N pz + 365 -0.435380 37 N pz 379 -0.435380 38 N pz + 481 0.435380 47 N pz 495 0.435380 48 N pz + 341 -0.313510 35 C pz 355 -0.313510 36 C pz + + Vector 425 Occ=0.000000D+00 E= 9.143500D-01 Symmetry=b1g + MO Center= 6.5D-13, -3.0D-11, -4.4D-14, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.215433 16 C px 159 -1.215433 17 C px + 705 1.215433 68 C px 719 -1.215433 69 C px + 72 1.057519 9 C py 86 1.057519 10 C py + 780 -1.057519 75 C py 794 -1.057519 76 C py + 205 0.897478 22 C px 219 -0.897478 23 C px + + Vector 426 Occ=0.000000D+00 E= 9.172023D-01 Symmetry=b3g + MO Center= -8.2D-15, 2.9D-14, -2.8D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.674644 20 N pz 193 -0.674644 21 N pz + 675 0.674644 64 N pz 689 -0.674644 65 N pz + 235 -0.566830 24 C pz 249 0.566830 25 C pz + 619 -0.566830 60 C pz 633 0.566830 61 C pz + 397 0.498318 39 C pz 411 -0.498318 40 C pz + + Vector 427 Occ=0.000000D+00 E= 9.189896D-01 Symmetry=b2u + MO Center= -8.3D-08, 5.1D-12, -1.0D-13, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 3.208205 42 C py 440 3.208205 43 C py + 395 -2.342553 39 C px 409 2.342553 40 C px + 455 2.342553 45 C px 469 -2.342553 46 C px + 394 -2.156652 39 C s 408 2.156652 40 C s + 454 -2.156652 45 C s 468 2.156652 46 C s + + Vector 428 Occ=0.000000D+00 E= 9.208370D-01 Symmetry=au + MO Center= 1.0D-08, -1.1D-10, -9.0D-11, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.717751 20 N pz 193 -0.717751 21 N pz + 675 -0.717751 64 N pz 689 0.717751 65 N pz + 119 -0.518870 14 C pz 133 0.518870 15 C pz + 735 0.518870 70 C pz 749 -0.518870 71 C pz + 309 -0.443624 31 C pz 323 0.443624 32 C pz + + Vector 429 Occ=0.000000D+00 E= 9.215604D-01 Symmetry=b2u + MO Center= -3.8D-09, 1.2D-11, -7.6D-15, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 2.107758 42 C py 440 2.107758 43 C py + 395 -1.443420 39 C px 409 1.443420 40 C px + 455 1.443420 45 C px 469 -1.443420 46 C px + 394 -1.361452 39 C s 408 1.361452 40 C s + 454 -1.361452 45 C s 468 1.361452 46 C s + + Vector 430 Occ=0.000000D+00 E= 9.218550D-01 Symmetry=b3u + MO Center= 3.0D-12, 1.1D-09, -1.1D-11, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.378311 16 C px 159 1.378311 17 C px + 705 1.378311 68 C px 719 1.378311 69 C px + 205 1.258235 22 C px 219 1.258235 23 C px + 645 1.258235 62 C px 659 1.258235 63 C px + 204 -1.028572 22 C s 218 -1.028572 23 C s + + Vector 431 Occ=0.000000D+00 E= 9.222307D-01 Symmetry=ag + MO Center= 7.3D-12, -3.2D-11, 2.5D-14, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.371177 16 C px 159 1.371177 17 C px + 705 -1.371177 68 C px 719 -1.371177 69 C px + 205 1.234656 22 C px 219 1.234656 23 C px + 645 -1.234656 62 C px 659 -1.234656 63 C px + 204 -1.065851 22 C s 218 -1.065851 23 C s + + Vector 432 Occ=0.000000D+00 E= 9.241224D-01 Symmetry=b1g + MO Center= 4.4D-11, -1.7D-11, 5.7D-11, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.485726 16 C s 158 -1.485726 17 C s + 704 -1.485726 68 C s 718 1.485726 69 C s + 71 -1.260748 9 C px 85 1.260748 10 C px + 779 -1.260748 75 C px 793 1.260748 76 C px + 42 1.086197 7 C s 56 -1.086197 8 C s + + Vector 433 Occ=0.000000D+00 E= 9.317868D-01 Symmetry=b3g + MO Center= -1.0D-08, 1.1D-13, 5.2D-13, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 1.214536 39 C pz 411 -1.214536 40 C pz + 457 1.214536 45 C pz 471 -1.214536 46 C pz + 427 -0.952910 42 C pz 441 0.952910 43 C pz + 341 -0.487074 35 C pz 355 0.487074 36 C pz + 513 -0.487074 49 C pz 527 0.487074 50 C pz + + Vector 434 Occ=0.000000D+00 E= 9.374068D-01 Symmetry=b2u + MO Center= 2.1D-09, -4.9D-11, -2.0D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.516505 31 C s 320 -1.516505 32 C s + 542 1.516505 53 C s 556 -1.516505 54 C s + 339 1.287050 35 C px 353 -1.287050 36 C px + 511 -1.287050 49 C px 525 1.287050 50 C px + 10 -1.200652 3 C s 24 1.200652 4 C s + + Vector 435 Occ=0.000000D+00 E= 9.387153D-01 Symmetry=ag + MO Center= -8.9D-11, 2.6D-11, -4.5D-14, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 2.763158 42 C py 440 -2.763158 43 C py + 418 1.965301 41 H s 448 1.965301 44 H s + 395 -1.129511 39 C px 409 -1.129511 40 C px + 455 1.129511 45 C px 469 1.129511 46 C px + 422 -0.676849 42 C py 436 0.676849 43 C py + + Vector 436 Occ=0.000000D+00 E= 9.389382D-01 Symmetry=b1g + MO Center= -4.0D-11, -1.0D-11, 4.5D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.873116 3 C s 24 -1.873116 4 C s + 838 -1.873116 81 C s 852 1.873116 82 C s + 12 1.680696 3 C py 26 1.680696 4 C py + 840 -1.680696 81 C py 854 -1.680696 82 C py + 11 1.382572 3 C px 25 -1.382572 4 C px + + Vector 437 Occ=0.000000D+00 E= 9.392736D-01 Symmetry=b2u + MO Center= 1.6D-09, -3.7D-11, -7.5D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.413074 3 C s 24 -1.413074 4 C s + 838 1.413074 81 C s 852 -1.413074 82 C s + 11 1.347455 3 C px 25 -1.347455 4 C px + 839 -1.347455 81 C px 853 1.347455 82 C px + 12 1.267298 3 C py 26 1.267298 4 C py + + Vector 438 Occ=0.000000D+00 E= 9.411712D-01 Symmetry=b3u + MO Center= 2.9D-11, 3.8D-10, 5.2D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.576612 16 C s 158 -1.576612 17 C s + 704 1.576612 68 C s 718 1.576612 69 C s + 71 1.471828 9 C px 85 1.471828 10 C px + 779 1.471828 75 C px 793 1.471828 76 C px + 118 -1.376231 14 C py 132 1.376231 15 C py + + Vector 439 Occ=0.000000D+00 E= 9.414340D-01 Symmetry=ag + MO Center= -1.5D-11, 4.4D-12, -3.5D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.512680 16 C s 158 -1.512680 17 C s + 704 -1.512680 68 C s 718 -1.512680 69 C s + 71 1.421433 9 C px 85 1.421433 10 C px + 779 -1.421433 75 C px 793 -1.421433 76 C px + 146 -1.356053 16 C py 160 1.356053 17 C py + + Vector 440 Occ=0.000000D+00 E= 9.530798D-01 Symmetry=b2g + MO Center= 5.3D-14, 4.0D-13, 1.8D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.837219 28 N pz 601 -0.837219 57 N pz + 101 -0.718655 11 N pz 767 0.718655 74 N pz + 309 -0.565168 31 C pz 323 -0.565168 32 C pz + 545 0.565168 53 C pz 559 0.565168 54 C pz + 263 -0.443455 28 N pz 597 0.443455 57 N pz + + Vector 441 Occ=0.000000D+00 E= 9.553854D-01 Symmetry=b2u + MO Center= 4.5D-10, 1.2D-11, 6.2D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.540534 9 C s 84 1.540534 10 C s + 778 -1.540534 75 C s 792 1.540534 76 C s + 11 1.424380 3 C px 25 -1.424380 4 C px + 839 -1.424380 81 C px 853 1.424380 82 C px + 278 1.396814 29 C s 292 -1.396814 30 C s + + Vector 442 Occ=0.000000D+00 E= 9.556685D-01 Symmetry=b3u + MO Center= -7.5D-11, 2.3D-09, 9.5D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 -1.613922 39 C s 408 -1.613922 40 C s + 454 1.613922 45 C s 468 1.613922 46 C s + 279 1.541661 29 C px 293 1.541661 30 C px + 571 1.541661 55 C px 585 1.541661 56 C px + 425 -1.161335 42 C px 439 -1.161335 43 C px + + Vector 443 Occ=0.000000D+00 E= 9.564148D-01 Symmetry=b1g + MO Center= 1.1D-11, -1.1D-11, -6.8D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.366960 9 C s 84 1.366960 10 C s + 206 -1.360993 22 C py 220 -1.360993 23 C py + 646 1.360993 62 C py 660 1.360993 63 C py + 778 1.366960 75 C s 792 -1.366960 76 C s + 278 1.349021 29 C s 292 -1.349021 30 C s + + Vector 444 Occ=0.000000D+00 E= 9.594388D-01 Symmetry=b1g + MO Center= -2.8D-11, 9.2D-12, 3.9D-11, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.891663 39 C py 410 1.891663 40 C py + 456 -1.891663 45 C py 470 -1.891663 46 C py + 11 1.302413 3 C px 25 -1.302413 4 C px + 839 1.302413 81 C px 853 -1.302413 82 C px + 306 1.119544 31 C s 320 -1.119544 32 C s + + Vector 445 Occ=0.000000D+00 E= 9.620970D-01 Symmetry=b2u + MO Center= -2.5D-09, 3.3D-11, -7.2D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.528696 24 C s 246 -1.528696 25 C s + 616 1.528696 60 C s 630 -1.528696 61 C s + 279 1.277638 29 C px 293 -1.277638 30 C px + 571 -1.277638 55 C px 585 1.277638 56 C px + 11 1.142477 3 C px 25 -1.142477 4 C px + + Vector 446 Occ=0.000000D+00 E= 9.636077D-01 Symmetry=ag + MO Center= -4.7D-12, 4.0D-11, 3.5D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 1.509208 29 C px 293 1.509208 30 C px + 571 -1.509208 55 C px 585 -1.509208 56 C px + 264 -1.217061 28 N s 598 -1.217061 57 N s + 330 -0.963924 33 H s 332 -0.963924 34 H s + 534 -0.963924 51 H s 536 -0.963924 52 H s + + Vector 447 Occ=0.000000D+00 E= 9.639457D-01 Symmetry=b1u + MO Center= -9.8D-11, 3.8D-13, 4.0D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.745217 11 N pz 767 0.745217 74 N pz + 267 -0.675170 28 N pz 601 -0.675170 57 N pz + 309 0.613105 31 C pz 323 0.613105 32 C pz + 545 0.613105 53 C pz 559 0.613105 54 C pz + 97 -0.428033 11 N pz 763 -0.428033 74 N pz + + Vector 448 Occ=0.000000D+00 E= 9.718086D-01 Symmetry=b1u + MO Center= -8.3D-10, 4.0D-14, 6.0D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.740290 28 N pz 601 0.740290 57 N pz + 101 0.544752 11 N pz 767 0.544752 74 N pz + 309 -0.461949 31 C pz 323 -0.461949 32 C pz + 545 -0.461949 53 C pz 559 -0.461949 54 C pz + 179 -0.445267 20 N pz 193 -0.445267 21 N pz + + Vector 449 Occ=0.000000D+00 E= 9.737754D-01 Symmetry=b2g + MO Center= -8.7D-14, 1.8D-10, -5.0D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.656432 11 N pz 767 -0.656432 74 N pz + 267 0.562101 28 N pz 601 -0.562101 57 N pz + 179 -0.472209 20 N pz 193 -0.472209 21 N pz + 675 0.472209 64 N pz 689 0.472209 65 N pz + 97 -0.400739 11 N pz 763 0.400739 74 N pz + + Vector 450 Occ=0.000000D+00 E= 9.872413D-01 Symmetry=b3u + MO Center= -2.2D-11, 1.2D-09, -8.8D-14, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.922335 28 N s 598 -0.922335 57 N s + 206 0.902539 22 C py 220 -0.902539 23 C py + 646 -0.902539 62 C py 660 0.902539 63 C py + 234 0.886164 24 C py 248 -0.886164 25 C py + 308 -0.883009 31 C py 322 0.883009 32 C py + + Vector 451 Occ=0.000000D+00 E= 9.884546D-01 Symmetry=ag + MO Center= -8.5D-11, 9.3D-12, -8.4D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 234 0.940803 24 C py 248 -0.940803 25 C py + 618 0.940803 60 C py 632 -0.940803 61 C py + 278 -0.849044 29 C s 292 -0.849044 30 C s + 570 -0.849044 55 C s 584 -0.849044 56 C s + 206 0.833569 22 C py 220 -0.833569 23 C py + + Vector 452 Occ=0.000000D+00 E= 9.898332D-01 Symmetry=b1g + MO Center= -7.0D-11, 2.7D-12, -3.2D-12, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.029343 39 C py 410 3.029343 40 C py + 456 -3.029343 45 C py 470 -3.029343 46 C py + 425 -2.072290 42 C px 439 2.072290 43 C px + 367 1.951891 37 N px 381 -1.951891 38 N px + 483 1.951891 47 N px 497 -1.951891 48 N px + + Vector 453 Occ=0.000000D+00 E= 9.951352D-01 Symmetry=b3g + MO Center= -7.9D-11, -3.9D-13, -4.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 -0.968973 37 N pz 383 0.968973 38 N pz + 485 -0.968973 47 N pz 499 0.968973 48 N pz + 341 0.925697 35 C pz 355 -0.925697 36 C pz + 513 0.925697 49 C pz 527 -0.925697 50 C pz + 397 0.829083 39 C pz 411 -0.829083 40 C pz + + Vector 454 Occ=0.000000D+00 E= 9.954955D-01 Symmetry=b3u + MO Center= 1.3D-12, -3.6D-10, -3.6D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.887768 39 C s 408 1.887768 40 C s + 454 -1.887768 45 C s 468 -1.887768 46 C s + 425 1.382125 42 C px 439 1.382125 43 C px + 338 -0.946719 35 C s 352 -0.946719 36 C s + 510 0.946719 49 C s 524 0.946719 50 C s + + Vector 455 Occ=0.000000D+00 E= 9.956822D-01 Symmetry=b2u + MO Center= -4.4D-10, 1.4D-12, -4.2D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.337325 3 C px 25 -1.337325 4 C px + 839 -1.337325 81 C px 853 1.337325 82 C px + 42 -1.293441 7 C s 56 1.293441 8 C s + 806 -1.293441 77 C s 820 1.293441 78 C s + 12 -1.168967 3 C py 26 -1.168967 4 C py + + Vector 456 Occ=0.000000D+00 E= 1.001965D+00 Symmetry=b1g + MO Center= 4.0D-11, -1.1D-11, -2.3D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.659323 7 C s 56 -1.659323 8 C s + 806 -1.659323 77 C s 820 1.659323 78 C s + 11 -1.445279 3 C px 25 1.445279 4 C px + 839 -1.445279 81 C px 853 1.445279 82 C px + 12 1.274250 3 C py 26 1.274250 4 C py + + Vector 457 Occ=0.000000D+00 E= 1.004007D+00 Symmetry=ag + MO Center= 2.1D-11, 1.3D-11, -6.5D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 1.292468 16 C py 160 -1.292468 17 C py + 706 1.292468 68 C py 720 -1.292468 69 C py + 234 -1.184036 24 C py 248 1.184036 25 C py + 618 -1.184036 60 C py 632 1.184036 61 C py + 206 -1.138816 22 C py 220 1.138816 23 C py + + Vector 458 Occ=0.000000D+00 E= 1.008961D+00 Symmetry=b2u + MO Center= -2.2D-10, 3.4D-11, 3.8D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.622560 42 C s 438 -1.622560 43 C s + 42 1.181414 7 C s 56 -1.181414 8 C s + 806 1.181414 77 C s 820 -1.181414 78 C s + 395 -1.155067 39 C px 409 1.155067 40 C px + 455 1.155067 45 C px 469 -1.155067 46 C px + + Vector 459 Occ=0.000000D+00 E= 1.012139D+00 Symmetry=b3u + MO Center= 1.8D-11, -1.8D-12, 8.1D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.471356 39 C s 408 1.471356 40 C s + 454 -1.471356 45 C s 468 -1.471356 46 C s + 205 1.243817 22 C px 219 1.243817 23 C px + 645 1.243817 62 C px 659 1.243817 63 C px + 234 1.148790 24 C py 248 -1.148790 25 C py + + Vector 460 Occ=0.000000D+00 E= 1.021954D+00 Symmetry=ag + MO Center= 2.3D-11, 2.7D-11, 1.9D-13, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.183468 35 C s 352 1.183468 36 C s + 510 1.183468 49 C s 524 1.183468 50 C s + 145 -0.941167 16 C px 159 -0.941167 17 C px + 705 0.941167 68 C px 719 0.941167 69 C px + 205 -0.796724 22 C px 219 -0.796724 23 C px + + Vector 461 Occ=0.000000D+00 E= 1.031806D+00 Symmetry=b1g + MO Center= -5.9D-11, -6.0D-12, -2.7D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.742817 9 C py 86 0.742817 10 C py + 780 -0.742817 75 C py 794 -0.742817 76 C py + 204 0.713603 22 C s 218 -0.713603 23 C s + 308 0.713702 31 C py 322 0.713702 32 C py + 544 -0.713702 53 C py 558 -0.713702 54 C py + + Vector 462 Occ=0.000000D+00 E= 1.033375D+00 Symmetry=b3u + MO Center= -2.1D-09, -1.4D-09, 3.2D-12, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.385103 39 C s 408 2.385103 40 C s + 454 -2.385103 45 C s 468 -2.385103 46 C s + 425 2.270118 42 C px 439 2.270118 43 C px + 396 -1.488543 39 C py 410 1.488543 40 C py + 456 1.488543 45 C py 470 -1.488543 46 C py + + Vector 463 Occ=0.000000D+00 E= 1.036270D+00 Symmetry=au + MO Center= 2.5D-12, 1.0D-10, -1.5D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 -0.980580 37 N pz 383 0.980580 38 N pz + 485 0.980580 47 N pz 499 -0.980580 48 N pz + 341 0.892073 35 C pz 355 -0.892073 36 C pz + 513 -0.892073 49 C pz 527 0.892073 50 C pz + 397 0.837384 39 C pz 411 -0.837384 40 C pz + + Vector 464 Occ=0.000000D+00 E= 1.036937D+00 Symmetry=b2u + MO Center= 6.5D-11, 9.5D-13, 2.0D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.392099 42 C s 438 -1.392099 43 C s + 395 -0.987703 39 C px 409 0.987703 40 C px + 455 0.987703 45 C px 469 -0.987703 46 C px + 204 0.931161 22 C s 218 -0.931161 23 C s + 644 0.931161 62 C s 658 -0.931161 63 C s + + Vector 465 Occ=0.000000D+00 E= 1.038856D+00 Symmetry=b3u + MO Center= -3.0D-12, 4.8D-11, -1.9D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.828562 3 C s 24 0.828562 4 C s + 838 -0.828562 81 C s 852 -0.828562 82 C s + 117 0.783017 14 C px 131 0.783017 15 C px + 733 0.783017 70 C px 747 0.783017 71 C px + 71 0.747025 9 C px 85 0.747025 10 C px + + Vector 466 Occ=0.000000D+00 E= 1.039239D+00 Symmetry=ag + MO Center= -2.1D-09, -1.9D-11, 3.7D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -0.823488 22 C s 218 -0.823488 23 C s + 644 -0.823488 62 C s 658 -0.823488 63 C s + 10 0.788465 3 C s 24 0.788465 4 C s + 838 0.788465 81 C s 852 0.788465 82 C s + 71 0.710049 9 C px 85 0.710049 10 C px + + Vector 467 Occ=0.000000D+00 E= 1.041122D+00 Symmetry=b2u + MO Center= 7.2D-11, 1.1D-11, 9.8D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.669435 14 C py 132 1.669435 15 C py + 734 1.669435 70 C py 748 1.669435 71 C py + 177 1.343072 20 N px 191 -1.343072 21 N px + 673 -1.343072 64 N px 687 1.343072 65 N px + 234 -1.322369 24 C py 248 -1.322369 25 C py + + Vector 468 Occ=0.000000D+00 E= 1.041607D+00 Symmetry=b1g + MO Center= 6.1D-11, 7.2D-10, 1.3D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.670739 14 C py 132 1.670739 15 C py + 734 -1.670739 70 C py 748 -1.670739 71 C py + 177 1.357138 20 N px 191 -1.357138 21 N px + 234 -1.352045 24 C py 248 -1.352045 25 C py + 618 1.352045 60 C py 632 1.352045 61 C py + + Vector 469 Occ=0.000000D+00 E= 1.055147D+00 Symmetry=ag + MO Center= 5.9D-09, 9.3D-12, 1.4D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.193121 3 C s 24 1.193121 4 C s + 838 1.193121 81 C s 852 1.193121 82 C s + 144 1.087702 16 C s 158 1.087702 17 C s + 704 1.087702 68 C s 718 1.087702 69 C s + 232 -0.885716 24 C s 246 -0.885716 25 C s + + Vector 470 Occ=0.000000D+00 E= 1.056343D+00 Symmetry=b3u + MO Center= 7.5D-12, -1.7D-11, -6.1D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.149971 3 C s 24 1.149971 4 C s + 838 -1.149971 81 C s 852 -1.149971 82 C s + 144 1.126512 16 C s 158 1.126512 17 C s + 704 -1.126512 68 C s 718 -1.126512 69 C s + 232 -1.060060 24 C s 246 -1.060060 25 C s + + Vector 471 Occ=0.000000D+00 E= 1.069744D+00 Symmetry=b1g + MO Center= 1.3D-11, 4.7D-10, 1.2D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -1.242459 42 C px 439 1.242459 43 C px + 43 1.215671 7 C px 57 -1.215671 8 C px + 807 1.215671 77 C px 821 -1.215671 78 C px + 100 1.184444 11 N py 766 -1.184444 74 N py + 396 1.129462 39 C py 410 1.129462 40 C py + + Vector 472 Occ=0.000000D+00 E= 1.072000D+00 Symmetry=b2u + MO Center= -2.2D-10, 1.1D-11, -1.7D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.600189 7 C py 58 1.600189 8 C py + 808 1.600189 77 C py 822 1.600189 78 C py + 43 1.428994 7 C px 57 -1.428994 8 C px + 807 -1.428994 77 C px 821 1.428994 78 C px + 100 1.366788 11 N py 766 1.366788 74 N py + + Vector 473 Occ=0.000000D+00 E= 1.078429D+00 Symmetry=ag + MO Center= -1.9D-09, -5.1D-12, 9.9D-14, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.999532 14 C s 130 0.999532 15 C s + 732 0.999532 70 C s 746 0.999532 71 C s + 367 0.967597 37 N px 381 0.967597 38 N px + 483 -0.967597 47 N px 497 -0.967597 48 N px + 232 -0.957843 24 C s 246 -0.957843 25 C s + + Vector 474 Occ=0.000000D+00 E= 1.078576D+00 Symmetry=b1g + MO Center= 2.4D-11, 3.1D-10, -2.2D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.520316 7 C py 58 1.520316 8 C py + 808 -1.520316 77 C py 822 -1.520316 78 C py + 116 1.443470 14 C s 130 -1.443470 15 C s + 732 -1.443470 70 C s 746 1.443470 71 C s + 144 -1.412735 16 C s 158 1.412735 17 C s + + Vector 475 Occ=0.000000D+00 E= 1.085421D+00 Symmetry=b2u + MO Center= -1.0D-11, 1.0D-11, 4.5D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.196984 42 C s 438 -2.196984 43 C s + 395 -1.782404 39 C px 409 1.782404 40 C px + 455 1.782404 45 C px 469 -1.782404 46 C px + 42 -1.261411 7 C s 56 1.261411 8 C s + 806 -1.261411 77 C s 820 1.261411 78 C s + + Vector 476 Occ=0.000000D+00 E= 1.085706D+00 Symmetry=b3u + MO Center= -1.8D-11, -1.7D-10, -2.8D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.327866 42 C px 439 1.327866 43 C px + 234 -1.116670 24 C py 248 1.116670 25 C py + 618 1.116670 60 C py 632 -1.116670 61 C py + 338 1.018725 35 C s 352 1.018725 36 C s + 510 -1.018725 49 C s 524 -1.018725 50 C s + + Vector 477 Occ=0.000000D+00 E= 1.096973D+00 Symmetry=b2u + MO Center= -2.0D-10, 3.0D-12, 6.2D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.487627 7 C s 56 -1.487627 8 C s + 806 1.487627 77 C s 820 -1.487627 78 C s + 72 -1.284842 9 C py 86 -1.284842 10 C py + 780 -1.284842 75 C py 794 -1.284842 76 C py + 100 1.218637 11 N py 766 1.218637 74 N py + + Vector 478 Occ=0.000000D+00 E= 1.097109D+00 Symmetry=b1g + MO Center= -2.2D-14, -1.6D-11, -5.4D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.601364 7 C s 56 -1.601364 8 C s + 806 -1.601364 77 C s 820 1.601364 78 C s + 72 -1.378889 9 C py 86 -1.378889 10 C py + 780 1.378889 75 C py 794 1.378889 76 C py + 100 1.196449 11 N py 766 -1.196449 74 N py + + Vector 479 Occ=0.000000D+00 E= 1.102439D+00 Symmetry=b3u + MO Center= 1.4D-11, 5.7D-12, 4.4D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.428833 14 C s 130 1.428833 15 C s + 732 -1.428833 70 C s 746 -1.428833 71 C s + 280 -0.971201 29 C py 294 0.971201 30 C py + 572 0.971201 55 C py 586 -0.971201 56 C py + 308 -0.935754 31 C py 322 0.935754 32 C py + + Vector 480 Occ=0.000000D+00 E= 1.110814D+00 Symmetry=ag + MO Center= -5.7D-10, 1.2D-11, -3.4D-14, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.189875 14 C s 130 1.189875 15 C s + 732 1.189875 70 C s 746 1.189875 71 C s + 339 -1.006688 35 C px 353 -1.006688 36 C px + 511 1.006688 49 C px 525 1.006688 50 C px + 367 -0.919639 37 N px 381 -0.919639 38 N px + + Vector 481 Occ=0.000000D+00 E= 1.115690D+00 Symmetry=ag + MO Center= -3.1D-12, 2.4D-12, -9.9D-15, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.222983 3 C s 24 1.222983 4 C s + 838 1.222983 81 C s 852 1.222983 82 C s + 117 -1.007060 14 C px 131 -1.007060 15 C px + 733 1.007060 70 C px 747 1.007060 71 C px + 278 0.997391 29 C s 292 0.997391 30 C s + + Vector 482 Occ=0.000000D+00 E= 1.125560D+00 Symmetry=b3u + MO Center= -6.9D-12, -2.6D-11, 4.7D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.563047 29 C s 292 1.563047 30 C s + 570 -1.563047 55 C s 584 -1.563047 56 C s + 10 1.339487 3 C s 24 1.339487 4 C s + 838 -1.339487 81 C s 852 -1.339487 82 C s + 117 -1.173356 14 C px 131 -1.173356 15 C px + + Vector 483 Occ=0.000000D+00 E= 1.139372D+00 Symmetry=b2u + MO Center= 4.4D-11, 2.9D-12, -2.1D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.593426 31 C s 320 -1.593426 32 C s + 542 1.593426 53 C s 556 -1.593426 54 C s + 424 1.468767 42 C s 438 -1.468767 43 C s + 280 -1.232251 29 C py 294 -1.232251 30 C py + 572 -1.232251 55 C py 586 -1.232251 56 C py + + Vector 484 Occ=0.000000D+00 E= 1.139395D+00 Symmetry=b1g + MO Center= 6.6D-11, 2.3D-11, 1.5D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 1.428835 35 C py 354 1.428835 36 C py + 512 -1.428835 49 C py 526 -1.428835 50 C py + 306 1.246085 31 C s 320 -1.246085 32 C s + 542 -1.246085 53 C s 556 1.246085 54 C s + 425 1.126398 42 C px 439 -1.126398 43 C px + + Vector 485 Occ=0.000000D+00 E= 1.147761D+00 Symmetry=ag + MO Center= 7.1D-10, 1.8D-12, -1.4D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.337291 22 C s 218 1.337291 23 C s + 644 1.337291 62 C s 658 1.337291 63 C s + 264 0.999350 28 N s 598 0.999350 57 N s + 233 0.954047 24 C px 247 0.954047 25 C px + 340 0.956117 35 C py 354 -0.956117 36 C py + + Vector 486 Occ=0.000000D+00 E= 1.158974D+00 Symmetry=b2u + MO Center= -6.6D-12, 1.1D-11, -1.5D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 1.215704 39 C px 409 -1.215704 40 C px + 455 -1.215704 45 C px 469 1.215704 46 C px + 396 1.171324 39 C py 410 1.171324 40 C py + 456 1.171324 45 C py 470 1.171324 46 C py + 306 0.906990 31 C s 320 -0.906990 32 C s + + Vector 487 Occ=0.000000D+00 E= 1.188630D+00 Symmetry=b3u + MO Center= -8.8D-12, 5.2D-12, -7.3D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.720916 42 C px 439 1.720916 43 C px + 394 1.481408 39 C s 408 1.481408 40 C s + 454 -1.481408 45 C s 468 -1.481408 46 C s + 396 -1.079181 39 C py 410 1.079181 40 C py + 456 1.079181 45 C py 470 -1.079181 46 C py + + Vector 488 Occ=0.000000D+00 E= 1.189809D+00 Symmetry=ag + MO Center= 3.3D-10, -1.5D-11, 2.1D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.634036 24 C px 247 1.634036 25 C px + 617 -1.634036 60 C px 631 -1.634036 61 C px + 424 1.542910 42 C s 438 1.542910 43 C s + 306 -1.390566 31 C s 320 -1.390566 32 C s + 542 -1.390566 53 C s 556 -1.390566 54 C s + + Vector 489 Occ=0.000000D+00 E= 1.190784D+00 Symmetry=b3u + MO Center= 7.4D-12, -1.5D-11, -1.5D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.242739 24 C px 247 1.242739 25 C px + 617 1.242739 60 C px 631 1.242739 61 C px + 306 -0.962976 31 C s 320 -0.962976 32 C s + 542 0.962976 53 C s 556 0.962976 54 C s + 338 0.759449 35 C s 352 0.759449 36 C s + + Vector 490 Occ=0.000000D+00 E= 1.190888D+00 Symmetry=b1g + MO Center= 3.3D-11, -8.3D-12, -5.0D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 -1.352225 39 C py 410 -1.352225 40 C py + 456 1.352225 45 C py 470 1.352225 46 C py + 425 1.325335 42 C px 439 -1.325335 43 C px + 306 1.313229 31 C s 320 -1.313229 32 C s + 542 -1.313229 53 C s 556 1.313229 54 C s + + Vector 491 Occ=0.000000D+00 E= 1.206541D+00 Symmetry=b2u + MO Center= 1.5D-11, -2.0D-12, 2.0D-14, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.479748 7 C py 58 1.479748 8 C py + 808 1.479748 77 C py 822 1.479748 78 C py + 340 1.335235 35 C py 354 1.335235 36 C py + 512 1.335235 49 C py 526 1.335235 50 C py + 100 1.034980 11 N py 766 1.034980 74 N py + + Vector 492 Occ=0.000000D+00 E= 1.206902D+00 Symmetry=ag + MO Center= -2.3D-11, 8.5D-12, -2.0D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.634318 42 C s 438 1.634318 43 C s + 232 1.411542 24 C s 246 1.411542 25 C s + 616 1.411542 60 C s 630 1.411542 61 C s + 116 1.329649 14 C s 130 1.329649 15 C s + 732 1.329649 70 C s 746 1.329649 71 C s + + Vector 493 Occ=0.000000D+00 E= 1.212582D+00 Symmetry=b1g + MO Center= 2.1D-11, -7.1D-13, 1.6D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 1.639291 29 C py 294 1.639291 30 C py + 572 -1.639291 55 C py 586 -1.639291 56 C py + 308 1.477868 31 C py 322 1.477868 32 C py + 544 -1.477868 53 C py 558 -1.477868 54 C py + 44 1.373392 7 C py 58 1.373392 8 C py + + Vector 494 Occ=0.000000D+00 E= 1.214755D+00 Symmetry=b2u + MO Center= 2.8D-09, -1.1D-09, 2.2D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 1.187764 29 C py 294 1.187764 30 C py + 572 1.187764 55 C py 586 1.187764 56 C py + 72 1.110184 9 C py 86 1.110184 10 C py + 780 1.110184 75 C py 794 1.110184 76 C py + 395 1.080867 39 C px 409 -1.080867 40 C px + + Vector 495 Occ=0.000000D+00 E= 1.216711D+00 Symmetry=ag + MO Center= -1.2D-11, -1.4D-09, -2.3D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.468440 7 C s 56 1.468440 8 C s + 806 1.468440 77 C s 820 1.468440 78 C s + 117 1.387050 14 C px 131 1.387050 15 C px + 733 -1.387050 70 C px 747 -1.387050 71 C px + 72 -1.050906 9 C py 86 1.050906 10 C py + + Vector 496 Occ=0.000000D+00 E= 1.220301D+00 Symmetry=b3u + MO Center= 7.0D-12, -7.4D-11, -1.2D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.984534 14 C s 130 1.984534 15 C s + 732 -1.984534 70 C s 746 -1.984534 71 C s + 306 -1.719030 31 C s 320 -1.719030 32 C s + 542 1.719030 53 C s 556 1.719030 54 C s + 280 1.503527 29 C py 294 -1.503527 30 C py + + Vector 497 Occ=0.000000D+00 E= 1.226045D+00 Symmetry=b3u + MO Center= 1.9D-11, 1.0D-11, -5.1D-15, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.058304 7 C s 56 2.058304 8 C s + 806 -2.058304 77 C s 820 -2.058304 78 C s + 117 1.618417 14 C px 131 1.618417 15 C px + 733 1.618417 70 C px 747 1.618417 71 C px + 71 1.371745 9 C px 85 1.371745 10 C px + + Vector 498 Occ=0.000000D+00 E= 1.232729D+00 Symmetry=ag + MO Center= -9.6D-12, 2.0D-09, -5.0D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.948645 7 C s 56 1.948645 8 C s + 806 1.948645 77 C s 820 1.948645 78 C s + 116 -1.897161 14 C s 130 -1.897161 15 C s + 732 -1.897161 70 C s 746 -1.897161 71 C s + 71 1.646276 9 C px 85 1.646276 10 C px + + Vector 499 Occ=0.000000D+00 E= 1.239781D+00 Symmetry=b1g + MO Center= -1.3D-09, -1.0D-11, -6.5D-12, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.027601 35 C px 353 -2.027601 36 C px + 511 2.027601 49 C px 525 -2.027601 50 C px + 307 1.713940 31 C px 321 -1.713940 32 C px + 543 1.713940 53 C px 557 -1.713940 54 C px + 278 1.107788 29 C s 292 -1.107788 30 C s + + Vector 500 Occ=0.000000D+00 E= 1.249646D+00 Symmetry=b3u + MO Center= 6.8D-13, -3.9D-12, 3.9D-14, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.032348 24 C px 247 2.032348 25 C px + 617 2.032348 60 C px 631 2.032348 61 C px + 117 1.665322 14 C px 131 1.665322 15 C px + 733 1.665322 70 C px 747 1.665322 71 C px + 279 1.553806 29 C px 293 1.553806 30 C px + + Vector 501 Occ=0.000000D+00 E= 1.267438D+00 Symmetry=b2u + MO Center= 7.8D-12, -6.8D-12, -7.8D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.677049 31 C px 321 -1.677049 32 C px + 543 -1.677049 53 C px 557 1.677049 54 C px + 338 1.423732 35 C s 352 -1.423732 36 C s + 510 1.423732 49 C s 524 -1.423732 50 C s + 340 1.384189 35 C py 354 1.384189 36 C py + + Vector 502 Occ=0.000000D+00 E= 1.277460D+00 Symmetry=b3u + MO Center= -3.1D-12, 2.5D-12, -2.0D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.518282 9 C px 85 1.518282 10 C px + 779 1.518282 75 C px 793 1.518282 76 C px + 43 -1.250440 7 C px 57 -1.250440 8 C px + 807 -1.250440 77 C px 821 -1.250440 78 C px + 306 -1.196831 31 C s 320 -1.196831 32 C s + + Vector 503 Occ=0.000000D+00 E= 1.281404D+00 Symmetry=ag + MO Center= -1.9D-11, 5.6D-10, -1.8D-14, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.833367 31 C s 320 -1.833367 32 C s + 542 -1.833367 53 C s 556 -1.833367 54 C s + 71 1.684282 9 C px 85 1.684282 10 C px + 779 -1.684282 75 C px 793 -1.684282 76 C px + 280 1.628020 29 C py 294 -1.628020 30 C py + + Vector 504 Occ=0.000000D+00 E= 1.287465D+00 Symmetry=b1g + MO Center= -2.5D-09, 1.6D-12, 9.8D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 2.622448 42 C px 439 -2.622448 43 C px + 396 -2.421320 39 C py 410 -2.421320 40 C py + 456 2.421320 45 C py 470 2.421320 46 C py + 308 -2.297763 31 C py 322 -2.297763 32 C py + 544 2.297763 53 C py 558 2.297763 54 C py + + Vector 505 Occ=0.000000D+00 E= 1.292002D+00 Symmetry=b2g + MO Center= 7.4D-09, -2.0D-10, -1.1D-11, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.253954 39 C d -1 413 -0.253954 40 C d -1 + 459 -0.253954 45 C d -1 473 0.253954 46 C d -1 + 431 -0.186705 42 C d 1 445 -0.186705 43 C d 1 + 373 0.134275 37 N d 1 387 0.134275 38 N d 1 + 489 0.134275 47 N d 1 503 0.134275 48 N d 1 + + Vector 506 Occ=0.000000D+00 E= 1.294282D+00 Symmetry=b3u + MO Center= 9.7D-13, 1.5D-11, 7.2D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.172127 7 C s 56 1.172127 8 C s + 806 -1.172127 77 C s 820 -1.172127 78 C s + 307 -1.041236 31 C px 321 -1.041236 32 C px + 543 -1.041236 53 C px 557 -1.041236 54 C px + 279 1.019853 29 C px 293 1.019853 30 C px + + Vector 507 Occ=0.000000D+00 E= 1.295208D+00 Symmetry=ag + MO Center= -8.0D-12, -1.7D-10, -1.3D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.533925 31 C s 320 -1.533925 32 C s + 542 -1.533925 53 C s 556 -1.533925 54 C s + 279 1.510416 29 C px 293 1.510416 30 C px + 571 -1.510416 55 C px 585 -1.510416 56 C px + 42 1.315621 7 C s 56 1.315621 8 C s + + Vector 508 Occ=0.000000D+00 E= 1.300539D+00 Symmetry=b2u + MO Center= 2.6D-12, 8.3D-12, 2.8D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.965544 31 C py 322 2.965544 32 C py + 544 2.965544 53 C py 558 2.965544 54 C py + 44 1.783602 7 C py 58 1.783602 8 C py + 808 1.783602 77 C py 822 1.783602 78 C py + 340 -1.774357 35 C py 354 -1.774357 36 C py + + Vector 509 Occ=0.000000D+00 E= 1.301854D+00 Symmetry=b1g + MO Center= -2.4D-10, 5.7D-12, -4.1D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 266 1.467278 28 N py 600 -1.467278 57 N py + 234 1.192681 24 C py 248 1.192681 25 C py + 618 -1.192681 60 C py 632 -1.192681 61 C py + 306 1.065196 31 C s 320 -1.065196 32 C s + 542 -1.065196 53 C s 556 1.065196 54 C s + + Vector 510 Occ=0.000000D+00 E= 1.303218D+00 Symmetry=b2u + MO Center= 1.1D-12, 1.2D-11, -1.8D-15, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.133969 31 C py 322 2.133969 32 C py + 544 2.133969 53 C py 558 2.133969 54 C py + 306 -1.438237 31 C s 320 1.438237 32 C s + 542 -1.438237 53 C s 556 1.438237 54 C s + 278 1.427411 29 C s 292 -1.427411 30 C s + + Vector 511 Occ=0.000000D+00 E= 1.305464D+00 Symmetry=b1g + MO Center= -6.4D-11, -1.3D-12, -7.0D-15, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.836457 31 C py 322 2.836457 32 C py + 544 -2.836457 53 C py 558 -2.836457 54 C py + 44 1.600667 7 C py 58 1.600667 8 C py + 808 -1.600667 77 C py 822 -1.600667 78 C py + 117 -1.416238 14 C px 131 1.416238 15 C px + + Vector 512 Occ=0.000000D+00 E= 1.311594D+00 Symmetry=b1u + MO Center= -3.2D-09, -4.6D-10, -4.5D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 -0.183817 37 N d 1 387 -0.183817 38 N d 1 + 489 0.183817 47 N d 1 503 0.183817 48 N d 1 + 343 0.176653 35 C d -1 357 -0.176653 36 C d -1 + 515 0.176653 49 C d -1 529 -0.176653 50 C d -1 + 399 -0.156012 39 C d -1 413 0.156012 40 C d -1 + + Vector 513 Occ=0.000000D+00 E= 1.314644D+00 Symmetry=ag + MO Center= -5.1D-12, -3.7D-11, 3.1D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 1.561393 29 C px 293 1.561393 30 C px + 571 -1.561393 55 C px 585 -1.561393 56 C px + 306 -1.190521 31 C s 320 -1.190521 32 C s + 542 -1.190521 53 C s 556 -1.190521 54 C s + 233 1.056394 24 C px 247 1.056394 25 C px + + Vector 514 Occ=0.000000D+00 E= 1.320339D+00 Symmetry=b3u + MO Center= -6.4D-12, 2.2D-11, -1.9D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.280222 31 C px 321 1.280222 32 C px + 543 1.280222 53 C px 557 1.280222 54 C px + 279 -1.220452 29 C px 293 -1.220452 30 C px + 571 -1.220452 55 C px 585 -1.220452 56 C px + 232 -1.202121 24 C s 246 -1.202121 25 C s + + Vector 515 Occ=0.000000D+00 E= 1.322163D+00 Symmetry=b2u + MO Center= 1.4D-12, 1.6D-11, 2.5D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.746359 7 C py 58 1.746359 8 C py + 808 1.746359 77 C py 822 1.746359 78 C py + 117 -1.154937 14 C px 131 1.154937 15 C px + 733 1.154937 70 C px 747 -1.154937 71 C px + 72 1.123277 9 C py 86 1.123277 10 C py + + Vector 516 Occ=0.000000D+00 E= 1.323277D+00 Symmetry=b1g + MO Center= 1.8D-11, 1.9D-11, -4.1D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.499862 7 C py 58 1.499862 8 C py + 808 -1.499862 77 C py 822 -1.499862 78 C py + 116 1.021784 14 C s 130 -1.021784 15 C s + 732 -1.021784 70 C s 746 1.021784 71 C s + 72 0.992073 9 C py 86 0.992073 10 C py + + Vector 517 Occ=0.000000D+00 E= 1.331297D+00 Symmetry=b1u + MO Center= -3.4D-10, -1.3D-13, -2.4D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.145127 14 C d 1 137 0.145127 15 C d 1 + 739 -0.145127 70 C d 1 753 -0.145127 71 C d 1 + 47 0.136891 7 C d -1 61 -0.136891 8 C d -1 + 811 0.136891 77 C d -1 825 -0.136891 78 C d -1 + 343 -0.123612 35 C d -1 357 0.123612 36 C d -1 + + Vector 518 Occ=0.000000D+00 E= 1.331297D+00 Symmetry=ag + MO Center= -2.9D-11, 2.6D-12, 2.5D-12, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.497355 31 C px 321 1.497355 32 C px + 543 -1.497355 53 C px 557 -1.497355 54 C px + 339 1.427900 35 C px 353 1.427900 36 C px + 511 -1.427900 49 C px 525 -1.427900 50 C px + 232 -1.111611 24 C s 246 -1.111611 25 C s + + Vector 519 Occ=0.000000D+00 E= 1.332159D+00 Symmetry=b2g + MO Center= -2.6D-09, -4.0D-09, -7.0D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.159707 14 C d 1 137 0.159707 15 C d 1 + 739 0.159707 70 C d 1 753 0.159707 71 C d 1 + 47 0.151512 7 C d -1 61 -0.151512 8 C d -1 + 811 -0.151512 77 C d -1 825 0.151512 78 C d -1 + 75 -0.122411 9 C d -1 89 0.122411 10 C d -1 + + Vector 520 Occ=0.000000D+00 E= 1.341913D+00 Symmetry=b1g + MO Center= -7.7D-11, -5.1D-11, -4.2D-14, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 4.180572 42 C px 439 -4.180572 43 C px + 395 3.760420 39 C px 409 -3.760420 40 C px + 455 3.760420 45 C px 469 -3.760420 46 C px + 396 -3.720378 39 C py 410 -3.720378 40 C py + 456 3.720378 45 C py 470 3.720378 46 C py + + Vector 521 Occ=0.000000D+00 E= 1.344700D+00 Symmetry=b3g + MO Center= 2.5D-13, 4.0D-10, -1.8D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.166549 24 C d 1 253 -0.166549 25 C d 1 + 623 -0.166549 60 C d 1 637 0.166549 61 C d 1 + 123 -0.143330 14 C d 1 137 0.143330 15 C d 1 + 739 0.143330 70 C d 1 753 -0.143330 71 C d 1 + 285 -0.140757 29 C d 1 299 0.140757 30 C d 1 + + Vector 522 Occ=0.000000D+00 E= 1.344701D+00 Symmetry=au + MO Center= 1.9D-13, 4.0D-09, -1.9D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.166654 24 C d 1 253 -0.166654 25 C d 1 + 623 0.166654 60 C d 1 637 -0.166654 61 C d 1 + 123 -0.143343 14 C d 1 137 0.143343 15 C d 1 + 739 -0.143343 70 C d 1 753 0.143343 71 C d 1 + 285 -0.140567 29 C d 1 299 0.140567 30 C d 1 + + Vector 523 Occ=0.000000D+00 E= 1.351771D+00 Symmetry=b1u + MO Center= 1.1D-07, -1.0D-09, -1.3D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.136777 29 C d -1 297 -0.136777 30 C d -1 + 575 0.136777 55 C d -1 589 -0.136777 56 C d -1 + 311 -0.123986 31 C d -1 325 0.123986 32 C d -1 + 547 -0.123986 53 C d -1 561 0.123986 54 C d -1 + 47 0.122343 7 C d -1 61 -0.122343 8 C d -1 + + Vector 524 Occ=0.000000D+00 E= 1.351880D+00 Symmetry=b2u + MO Center= -1.8D-11, -3.5D-12, -1.4D-13, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 3.269177 39 C px 409 -3.269177 40 C px + 455 -3.269177 45 C px 469 3.269177 46 C px + 424 -3.101839 42 C s 438 3.101839 43 C s + 340 -2.444992 35 C py 354 -2.444992 36 C py + 512 -2.444992 49 C py 526 -2.444992 50 C py + + Vector 525 Occ=0.000000D+00 E= 1.355386D+00 Symmetry=b2g + MO Center= -1.1D-07, -9.8D-10, -5.2D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.135616 29 C d -1 297 -0.135616 30 C d -1 + 575 -0.135616 55 C d -1 589 0.135616 56 C d -1 + 343 0.126222 35 C d -1 357 -0.126222 36 C d -1 + 515 -0.126222 49 C d -1 529 0.126222 50 C d -1 + 239 0.124510 24 C d 1 253 0.124510 25 C d 1 + + Vector 526 Occ=0.000000D+00 E= 1.358785D+00 Symmetry=b2u + MO Center= -7.1D-12, -2.4D-12, -1.5D-13, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.309762 39 C py 410 3.309762 40 C py + 456 3.309762 45 C py 470 3.309762 46 C py + 424 2.671809 42 C s 438 -2.671809 43 C s + 338 2.097906 35 C s 352 -2.097906 36 C s + 510 2.097906 49 C s 524 -2.097906 50 C s + + Vector 527 Occ=0.000000D+00 E= 1.361343D+00 Symmetry=b2g + MO Center= -9.7D-10, -2.2D-10, -2.0D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 401 0.259843 39 C d 1 415 0.259843 40 C d 1 + 461 0.259843 45 C d 1 475 0.259843 46 C d 1 + 431 -0.255197 42 C d 1 445 -0.255197 43 C d 1 + 343 0.171842 35 C d -1 357 -0.171842 36 C d -1 + 515 -0.171842 49 C d -1 529 0.171842 50 C d -1 + + Vector 528 Occ=0.000000D+00 E= 1.385191D+00 Symmetry=b3u + MO Center= 6.6D-12, -2.2D-12, 8.5D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.251818 11 N px 765 1.251818 74 N px + 178 1.120804 20 N py 192 -1.120804 21 N py + 674 -1.120804 64 N py 688 1.120804 65 N py + 168 -1.039268 18 H s 170 -1.039268 19 H s + 696 1.039268 66 H s 698 1.039268 67 H s + + Vector 529 Occ=0.000000D+00 E= 1.387734D+00 Symmetry=au + MO Center= 3.9D-14, 1.2D-09, 5.8D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.170114 20 N d 1 197 0.170114 21 N d 1 + 679 -0.170114 64 N d 1 693 0.170114 65 N d 1 + 123 0.161301 14 C d 1 137 -0.161301 15 C d 1 + 739 0.161301 70 C d 1 753 -0.161301 71 C d 1 + 239 0.132342 24 C d 1 253 -0.132342 25 C d 1 + + Vector 530 Occ=0.000000D+00 E= 1.387741D+00 Symmetry=b3g + MO Center= -1.6D-12, 1.0D-09, -1.8D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.170101 20 N d 1 197 0.170101 21 N d 1 + 679 0.170101 64 N d 1 693 -0.170101 65 N d 1 + 123 0.161294 14 C d 1 137 -0.161294 15 C d 1 + 739 -0.161294 70 C d 1 753 0.161294 71 C d 1 + 239 0.132365 24 C d 1 253 -0.132365 25 C d 1 + + Vector 531 Occ=0.000000D+00 E= 1.390417D+00 Symmetry=ag + MO Center= 3.8D-12, 1.1D-10, -5.5D-13, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.268398 11 N px 765 -1.268398 74 N px + 178 1.146041 20 N py 192 -1.146041 21 N py + 674 1.146041 64 N py 688 -1.146041 65 N py + 265 -1.090721 28 N px 599 1.090721 57 N px + 168 -1.054845 18 H s 170 -1.054845 19 H s + + Vector 532 Occ=0.000000D+00 E= 1.404911D+00 Symmetry=b1g + MO Center= 1.1D-09, 4.3D-12, 1.0D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.246764 7 C py 58 3.246764 8 C py + 808 -3.246764 77 C py 822 -3.246764 78 C py + 117 -2.803006 14 C px 131 2.803006 15 C px + 733 -2.803006 70 C px 747 2.803006 71 C px + 233 -2.302728 24 C px 247 2.302728 25 C px + + Vector 533 Occ=0.000000D+00 E= 1.407323D+00 Symmetry=b3u + MO Center= 1.3D-11, -3.6D-11, 8.9D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 2.003762 35 C s 352 2.003762 36 C s + 510 -2.003762 49 C s 524 -2.003762 50 C s + 367 1.817371 37 N px 381 1.817371 38 N px + 483 1.817371 47 N px 497 1.817371 48 N px + 340 -1.418591 35 C py 354 1.418591 36 C py + + Vector 534 Occ=0.000000D+00 E= 1.407475D+00 Symmetry=b2u + MO Center= -5.5D-11, -8.5D-13, 4.6D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.493386 7 C py 58 3.493386 8 C py + 808 3.493386 77 C py 822 3.493386 78 C py + 117 -3.068757 14 C px 131 3.068757 15 C px + 733 3.068757 70 C px 747 -3.068757 71 C px + 233 -2.745617 24 C px 247 2.745617 25 C px + + Vector 535 Occ=0.000000D+00 E= 1.413695D+00 Symmetry=b1g + MO Center= 2.6D-10, -4.9D-13, 3.6D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 3.448683 31 C py 322 3.448683 32 C py + 544 -3.448683 53 C py 558 -3.448683 54 C py + 340 -2.647550 35 C py 354 -2.647550 36 C py + 512 2.647550 49 C py 526 2.647550 50 C py + 266 2.389620 28 N py 600 -2.389620 57 N py + + Vector 536 Occ=0.000000D+00 E= 1.419693D+00 Symmetry=b1u + MO Center= 2.9D-07, -9.1D-10, -1.9D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.167375 28 N pz 601 0.167375 57 N pz + 309 -0.152298 31 C pz 323 -0.152298 32 C pz + 545 -0.152298 53 C pz 559 -0.152298 54 C pz + 345 0.148418 35 C d 1 359 0.148418 36 C d 1 + 517 -0.148418 49 C d 1 531 -0.148418 50 C d 1 + + Vector 537 Occ=0.000000D+00 E= 1.419804D+00 Symmetry=b2u + MO Center= 4.5D-12, 1.8D-12, -6.9D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 -3.187894 35 C py 354 -3.187894 36 C py + 512 -3.187894 49 C py 526 -3.187894 50 C py + 308 3.093810 31 C py 322 3.093810 32 C py + 544 3.093810 53 C py 558 3.093810 54 C py + 266 2.174323 28 N py 600 2.174323 57 N py + + Vector 538 Occ=0.000000D+00 E= 1.421066D+00 Symmetry=b2g + MO Center= -2.9D-07, -8.1D-10, -6.7D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.154095 28 N pz 601 -0.154095 57 N pz + 345 0.149300 35 C d 1 359 0.149300 36 C d 1 + 517 0.149300 49 C d 1 531 0.149300 50 C d 1 + 313 -0.143426 31 C d 1 327 -0.143426 32 C d 1 + 549 -0.143426 53 C d 1 563 -0.143426 54 C d 1 + + Vector 539 Occ=0.000000D+00 E= 1.429163D+00 Symmetry=b3g + MO Center= 5.6D-08, 5.9D-10, 2.4D-13, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.245627 35 C pz 355 -0.245627 36 C pz + 513 0.245627 49 C pz 527 -0.245627 50 C pz + 313 0.244400 31 C d 1 327 -0.244400 32 C d 1 + 549 -0.244400 53 C d 1 563 0.244400 54 C d 1 + 345 -0.228960 35 C d 1 359 0.228960 36 C d 1 + + Vector 540 Occ=0.000000D+00 E= 1.433300D+00 Symmetry=ag + MO Center= -6.3D-12, -6.4D-12, 2.0D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -2.146564 14 C px 131 -2.146564 15 C px + 733 2.146564 70 C px 747 2.146564 71 C px + 233 -2.123934 24 C px 247 -2.123934 25 C px + 617 2.123934 60 C px 631 2.123934 61 C px + 280 -2.027204 29 C py 294 2.027204 30 C py + + Vector 541 Occ=0.000000D+00 E= 1.434407D+00 Symmetry=au + MO Center= -5.6D-08, 5.2D-10, 1.8D-14, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.300474 35 C pz 355 -0.300474 36 C pz + 513 -0.300474 49 C pz 527 0.300474 50 C pz + 313 0.246293 31 C d 1 327 -0.246293 32 C d 1 + 549 0.246293 53 C d 1 563 -0.246293 54 C d 1 + 345 -0.235638 35 C d 1 359 0.235638 36 C d 1 + + Vector 542 Occ=0.000000D+00 E= 1.434585D+00 Symmetry=b3u + MO Center= -8.2D-12, -7.4D-12, 1.5D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.357634 24 C px 247 2.357634 25 C px + 617 2.357634 60 C px 631 2.357634 61 C px + 306 -2.022600 31 C s 320 -2.022600 32 C s + 542 2.022600 53 C s 556 2.022600 54 C s + 280 1.711984 29 C py 294 -1.711984 30 C py + + Vector 543 Occ=0.000000D+00 E= 1.442252D+00 Symmetry=ag + MO Center= -5.8D-12, -1.3D-11, 4.7D-13, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -2.205704 35 C s 352 -2.205704 36 C s + 510 -2.205704 49 C s 524 -2.205704 50 C s + 278 2.078702 29 C s 292 2.078702 30 C s + 570 2.078702 55 C s 584 2.078702 56 C s + 307 1.785767 31 C px 321 1.785767 32 C px + + Vector 544 Occ=0.000000D+00 E= 1.460640D+00 Symmetry=b3g + MO Center= 1.0D-12, 4.0D-10, 3.9D-14, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.219651 14 C d -1 135 0.219651 15 C d -1 + 737 0.219651 70 C d -1 751 0.219651 71 C d -1 + 151 -0.176637 16 C d 1 165 0.176637 17 C d 1 + 711 0.176637 68 C d 1 725 -0.176637 69 C d 1 + 211 0.163329 22 C d 1 225 -0.163329 23 C d 1 + + Vector 545 Occ=0.000000D+00 E= 1.460658D+00 Symmetry=au + MO Center= 1.5D-11, 4.2D-10, 1.7D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.219525 14 C d -1 135 0.219525 15 C d -1 + 737 -0.219525 70 C d -1 751 -0.219525 71 C d -1 + 151 -0.176352 16 C d 1 165 0.176352 17 C d 1 + 711 -0.176352 68 C d 1 725 0.176352 69 C d 1 + 211 0.163011 22 C d 1 225 -0.163011 23 C d 1 + + Vector 546 Occ=0.000000D+00 E= 1.462259D+00 Symmetry=au + MO Center= 2.9D-09, -8.9D-10, -9.5D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.306042 42 C d 1 445 -0.306042 43 C d 1 + 401 -0.272438 39 C d 1 415 0.272438 40 C d 1 + 461 -0.272438 45 C d 1 475 0.272438 46 C d 1 + 371 -0.185045 37 N d -1 385 -0.185045 38 N d -1 + 487 0.185045 47 N d -1 501 0.185045 48 N d -1 + + Vector 547 Occ=0.000000D+00 E= 1.463878D+00 Symmetry=b1u + MO Center= -1.9D-10, 2.1D-11, -2.3D-15, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.230161 24 C d -1 251 -0.230161 25 C d -1 + 621 0.230161 60 C d -1 635 -0.230161 61 C d -1 + 183 -0.204584 20 N d 1 197 -0.204584 21 N d 1 + 679 0.204584 64 N d 1 693 0.204584 65 N d 1 + 121 -0.160630 14 C d -1 135 0.160630 15 C d -1 + + Vector 548 Occ=0.000000D+00 E= 1.464435D+00 Symmetry=b1g + MO Center= 1.6D-10, 4.9D-12, 1.8D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.770354 7 C px 57 -1.770354 8 C px + 807 1.770354 77 C px 821 -1.770354 78 C px + 71 -1.503461 9 C px 85 1.503461 10 C px + 779 -1.503461 75 C px 793 1.503461 76 C px + 234 -1.492915 24 C py 248 -1.492915 25 C py + + Vector 549 Occ=0.000000D+00 E= 1.464463D+00 Symmetry=b2g + MO Center= -2.7D-11, 9.7D-10, -7.0D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.229124 24 C d -1 251 -0.229124 25 C d -1 + 621 -0.229124 60 C d -1 635 0.229124 61 C d -1 + 183 -0.203545 20 N d 1 197 -0.203545 21 N d 1 + 679 -0.203545 64 N d 1 693 -0.203545 65 N d 1 + 121 -0.177074 14 C d -1 135 0.177074 15 C d -1 + + Vector 550 Occ=0.000000D+00 E= 1.465053D+00 Symmetry=b2u + MO Center= 9.4D-12, -2.1D-12, -2.3D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.708665 7 C px 57 -1.708665 8 C px + 807 -1.708665 77 C px 821 1.708665 78 C px + 234 -1.514222 24 C py 248 -1.514222 25 C py + 618 -1.514222 60 C py 632 -1.514222 61 C py + 71 -1.473537 9 C px 85 1.473537 10 C px + + Vector 551 Occ=0.000000D+00 E= 1.467575D+00 Symmetry=b3g + MO Center= -2.1D-09, -3.2D-11, -1.1D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.249138 24 C d -1 251 0.249138 25 C d -1 + 621 0.249138 60 C d -1 635 0.249138 61 C d -1 + 209 -0.167009 22 C d -1 223 -0.167009 23 C d -1 + 649 -0.167009 62 C d -1 663 -0.167009 63 C d -1 + 119 0.165618 14 C pz 133 -0.165618 15 C pz + + Vector 552 Occ=0.000000D+00 E= 1.467593D+00 Symmetry=b3u + MO Center= 1.1D-12, -2.6D-12, 8.6D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.738611 35 C px 353 2.738611 36 C px + 511 2.738611 49 C px 525 2.738611 50 C px + 308 2.441415 31 C py 322 -2.441415 32 C py + 544 -2.441415 53 C py 558 2.441415 54 C py + 278 2.373226 29 C s 292 2.373226 30 C s + + Vector 553 Occ=0.000000D+00 E= 1.467688D+00 Symmetry=au + MO Center= 2.6D-11, -3.2D-11, -4.0D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.246080 24 C d -1 251 0.246080 25 C d -1 + 621 -0.246080 60 C d -1 635 -0.246080 61 C d -1 + 209 -0.164767 22 C d -1 223 -0.164767 23 C d -1 + 649 0.164767 62 C d -1 663 0.164767 63 C d -1 + 119 0.163279 14 C pz 133 -0.163279 15 C pz + + Vector 554 Occ=0.000000D+00 E= 1.469847D+00 Symmetry=b1u + MO Center= 1.8D-10, 2.2D-11, 1.2D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.173181 28 N pz 601 0.173181 57 N pz + 309 -0.149464 31 C pz 323 -0.149464 32 C pz + 545 -0.149464 53 C pz 559 -0.149464 54 C pz + 211 0.138349 22 C d 1 225 0.138349 23 C d 1 + 651 -0.138349 62 C d 1 665 -0.138349 63 C d 1 + + Vector 555 Occ=0.000000D+00 E= 1.470704D+00 Symmetry=b2g + MO Center= 2.2D-10, 1.1D-11, 5.6D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.186271 28 N pz 601 -0.186271 57 N pz + 309 -0.159390 31 C pz 323 -0.159390 32 C pz + 545 0.159390 53 C pz 559 0.159390 54 C pz + 211 0.144977 22 C d 1 225 0.144977 23 C d 1 + 651 0.144977 62 C d 1 665 0.144977 63 C d 1 + + Vector 556 Occ=0.000000D+00 E= 1.477206D+00 Symmetry=b3u + MO Center= -6.2D-12, -1.5D-12, 2.1D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.513419 31 C s 320 2.513419 32 C s + 542 -2.513419 53 C s 556 -2.513419 54 C s + 338 -1.855632 35 C s 352 -1.855632 36 C s + 510 1.855632 49 C s 524 1.855632 50 C s + 394 1.561111 39 C s 408 1.561111 40 C s + + Vector 557 Occ=0.000000D+00 E= 1.479141D+00 Symmetry=ag + MO Center= -7.0D-13, -7.8D-12, 1.3D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.700702 31 C s 320 1.700702 32 C s + 542 1.700702 53 C s 556 1.700702 54 C s + 338 -1.669490 35 C s 352 -1.669490 36 C s + 510 -1.669490 49 C s 524 -1.669490 50 C s + 426 1.642030 42 C py 440 -1.642030 43 C py + + Vector 558 Occ=0.000000D+00 E= 1.483632D+00 Symmetry=b1u + MO Center= -3.5D-11, 1.9D-11, -1.9D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.211194 11 N pz 767 0.211194 74 N pz + 151 -0.184024 16 C d 1 165 -0.184024 17 C d 1 + 711 0.184024 68 C d 1 725 0.184024 69 C d 1 + 45 -0.178400 7 C pz 59 -0.178400 8 C pz + 809 -0.178400 77 C pz 823 -0.178400 78 C pz + + Vector 559 Occ=0.000000D+00 E= 1.483767D+00 Symmetry=b2g + MO Center= -2.9D-11, 3.0D-11, -2.8D-13, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.210013 11 N pz 767 -0.210013 74 N pz + 151 -0.187994 16 C d 1 165 -0.187994 17 C d 1 + 711 -0.187994 68 C d 1 725 -0.187994 69 C d 1 + 45 -0.177316 7 C pz 59 -0.177316 8 C pz + 809 0.177316 77 C pz 823 0.177316 78 C pz + + Vector 560 Occ=0.000000D+00 E= 1.490087D+00 Symmetry=b3g + MO Center= -1.8D-11, -3.7D-11, -4.1D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.271332 7 C d 1 63 -0.271332 8 C d 1 + 813 -0.271332 77 C d 1 827 0.271332 78 C d 1 + 103 0.236310 11 N d -1 769 0.236310 74 N d -1 + 17 -0.190206 3 C d 1 31 0.190206 4 C d 1 + 845 0.190206 81 C d 1 859 -0.190206 82 C d 1 + + Vector 561 Occ=0.000000D+00 E= 1.490091D+00 Symmetry=au + MO Center= 3.7D-13, -4.9D-11, -2.7D-17, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.271477 7 C d 1 63 -0.271477 8 C d 1 + 813 0.271477 77 C d 1 827 -0.271477 78 C d 1 + 103 0.236353 11 N d -1 769 -0.236353 74 N d -1 + 17 -0.190330 3 C d 1 31 0.190330 4 C d 1 + 845 -0.190330 81 C d 1 859 0.190330 82 C d 1 + + Vector 562 Occ=0.000000D+00 E= 1.498138D+00 Symmetry=b3g + MO Center= -5.2D-10, -2.9D-08, 3.6D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.356844 42 C d -1 443 0.356844 43 C d -1 + 401 -0.256686 39 C d 1 415 0.256686 40 C d 1 + 461 0.256686 45 C d 1 475 -0.256686 46 C d 1 + 371 -0.197795 37 N d -1 385 -0.197795 38 N d -1 + 487 -0.197795 47 N d -1 501 -0.197795 48 N d -1 + + Vector 563 Occ=0.000000D+00 E= 1.498655D+00 Symmetry=b1u + MO Center= 1.0D-09, 2.9D-08, 4.1D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.319552 42 C d -1 443 -0.319552 43 C d -1 + 401 -0.252553 39 C d 1 415 -0.252553 40 C d 1 + 461 0.252553 45 C d 1 475 0.252553 46 C d 1 + 343 0.196162 35 C d -1 357 -0.196162 36 C d -1 + 515 0.196162 49 C d -1 529 -0.196162 50 C d -1 + + Vector 564 Occ=0.000000D+00 E= 1.511083D+00 Symmetry=b1u + MO Center= 7.5D-12, 2.1D-12, -9.4D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.311305 3 C d -1 29 -0.311305 4 C d -1 + 843 0.311305 81 C d -1 857 -0.311305 82 C d -1 + 105 0.163813 11 N d 1 771 -0.163813 74 N d 1 + 47 0.120549 7 C d -1 61 -0.120549 8 C d -1 + 811 0.120549 77 C d -1 825 -0.120549 78 C d -1 + + Vector 565 Occ=0.000000D+00 E= 1.511128D+00 Symmetry=b2g + MO Center= 1.3D-10, 3.4D-12, 4.5D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.310813 3 C d -1 29 -0.310813 4 C d -1 + 843 -0.310813 81 C d -1 857 0.310813 82 C d -1 + 105 0.163491 11 N d 1 771 0.163491 74 N d 1 + 47 0.120406 7 C d -1 61 -0.120406 8 C d -1 + 811 -0.120406 77 C d -1 825 0.120406 78 C d -1 + + Vector 566 Occ=0.000000D+00 E= 1.520567D+00 Symmetry=au + MO Center= -1.9D-10, -5.8D-11, -5.1D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.180535 28 N d -1 603 -0.180535 57 N d -1 + 311 -0.169776 31 C d -1 325 -0.169776 32 C d -1 + 547 0.169776 53 C d -1 561 0.169776 54 C d -1 + 75 0.158370 9 C d -1 89 0.158370 10 C d -1 + 783 -0.158370 75 C d -1 797 -0.158370 76 C d -1 + + Vector 567 Occ=0.000000D+00 E= 1.520658D+00 Symmetry=b3g + MO Center= -1.1D-11, -5.6D-11, -3.1D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.178353 28 N d -1 603 0.178353 57 N d -1 + 311 -0.169128 31 C d -1 325 -0.169128 32 C d -1 + 547 -0.169128 53 C d -1 561 -0.169128 54 C d -1 + 75 0.158155 9 C d -1 89 0.158155 10 C d -1 + 783 0.158155 75 C d -1 797 0.158155 76 C d -1 + + Vector 568 Occ=0.000000D+00 E= 1.539376D+00 Symmetry=b1g + MO Center= 3.2D-07, 1.1D-08, -3.9D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 1.861314 18 H s 170 -1.861314 19 H s + 696 -1.861314 66 H s 698 1.861314 67 H s + 178 -1.644255 20 N py 192 -1.644255 21 N py + 674 1.644255 64 N py 688 1.644255 65 N py + 176 1.325991 20 N s 190 -1.325991 21 N s + + Vector 569 Occ=0.000000D+00 E= 1.539944D+00 Symmetry=b2u + MO Center= -3.2D-07, 8.3D-13, -3.8D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 1.961112 18 H s 170 -1.961112 19 H s + 696 1.961112 66 H s 698 -1.961112 67 H s + 178 -1.783095 20 N py 192 -1.783095 21 N py + 674 -1.783095 64 N py 688 -1.783095 65 N py + 176 1.377681 20 N s 190 -1.377681 21 N s + + Vector 570 Occ=0.000000D+00 E= 1.541775D+00 Symmetry=b3u + MO Center= 4.5D-12, -1.1D-08, 7.4D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.797590 29 C s 292 2.797590 30 C s + 570 -2.797590 55 C s 584 -2.797590 56 C s + 232 -1.896125 24 C s 246 -1.896126 25 C s + 616 1.896125 60 C s 630 1.896126 61 C s + 70 1.667127 9 C s 84 1.667127 10 C s + + Vector 571 Occ=0.000000D+00 E= 1.542883D+00 Symmetry=b2g + MO Center= 1.3D-08, -1.4D-10, -2.2D-12, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 343 0.240326 35 C d -1 357 -0.240326 36 C d -1 + 515 -0.240326 49 C d -1 529 0.240326 50 C d -1 + 271 -0.170101 28 N d 1 605 -0.170101 57 N d 1 + 399 0.166492 39 C d -1 413 -0.166492 40 C d -1 + 459 -0.166492 45 C d -1 473 0.166492 46 C d -1 + + Vector 572 Occ=0.000000D+00 E= 1.543134D+00 Symmetry=ag + MO Center= 1.1D-12, -1.7D-12, -1.1D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.203714 29 C s 292 2.203714 30 C s + 570 2.203714 55 C s 584 2.203714 56 C s + 70 1.879777 9 C s 84 1.879777 10 C s + 778 1.879777 75 C s 792 1.879777 76 C s + 232 -1.659023 24 C s 246 -1.659023 25 C s + + Vector 573 Occ=0.000000D+00 E= 1.553315D+00 Symmetry=b1g + MO Center= 2.1D-11, -4.1D-12, 2.6D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 2.920157 39 C px 409 -2.920157 40 C px + 455 2.920157 45 C px 469 -2.920157 46 C px + 278 2.675757 29 C s 292 -2.675757 30 C s + 570 -2.675757 55 C s 584 2.675757 56 C s + 394 1.866503 39 C s 408 -1.866503 40 C s + + Vector 574 Occ=0.000000D+00 E= 1.554327D+00 Symmetry=b1u + MO Center= -4.4D-09, -4.7D-10, -5.6D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.277343 28 N d 1 605 -0.277343 57 N d 1 + 311 -0.180811 31 C d -1 325 0.180811 32 C d -1 + 547 -0.180811 53 C d -1 561 0.180811 54 C d -1 + 399 -0.176848 39 C d -1 413 0.176848 40 C d -1 + 459 -0.176848 45 C d -1 473 0.176848 46 C d -1 + + Vector 575 Occ=0.000000D+00 E= 1.570374D+00 Symmetry=b2g + MO Center= -3.7D-09, -4.2D-09, 4.4D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.262408 28 N d 1 605 0.262408 57 N d 1 + 371 -0.168368 37 N d -1 385 0.168368 38 N d -1 + 487 0.168368 47 N d -1 501 -0.168368 48 N d -1 + 311 -0.163357 31 C d -1 325 0.163357 32 C d -1 + 547 0.163357 53 C d -1 561 -0.163357 54 C d -1 + + Vector 576 Occ=0.000000D+00 E= 1.571618D+00 Symmetry=au + MO Center= -9.4D-12, 4.2D-09, -9.8D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.169963 7 C d -1 61 0.169963 8 C d -1 + 811 -0.169963 77 C d -1 825 -0.169963 78 C d -1 + 75 -0.167360 9 C d -1 89 -0.167360 10 C d -1 + 783 0.167360 75 C d -1 797 0.167360 76 C d -1 + 103 -0.159599 11 N d -1 769 0.159599 74 N d -1 + + Vector 577 Occ=0.000000D+00 E= 1.571634D+00 Symmetry=b3g + MO Center= -1.6D-13, 4.2D-10, 4.9D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.169900 7 C d -1 61 0.169900 8 C d -1 + 811 0.169900 77 C d -1 825 0.169900 78 C d -1 + 75 -0.167296 9 C d -1 89 -0.167296 10 C d -1 + 783 -0.167296 75 C d -1 797 -0.167296 76 C d -1 + 103 -0.159550 11 N d -1 769 -0.159550 74 N d -1 + + Vector 578 Occ=0.000000D+00 E= 1.584025D+00 Symmetry=b1g + MO Center= -4.1D-11, -8.2D-12, -1.7D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -4.659021 29 C s 292 4.659021 30 C s + 570 4.659021 55 C s 584 -4.659021 56 C s + 70 4.330053 9 C s 84 -4.330053 10 C s + 778 -4.330053 75 C s 792 4.330053 76 C s + 232 3.350738 24 C s 246 -3.350738 25 C s + + Vector 579 Occ=0.000000D+00 E= 1.585281D+00 Symmetry=b2u + MO Center= 9.6D-11, -3.3D-12, -3.1D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 3.303346 14 C s 130 -3.303346 15 C s + 732 3.303346 70 C s 746 -3.303346 71 C s + 70 -2.794926 9 C s 84 2.794926 10 C s + 778 -2.794926 75 C s 792 2.794926 76 C s + 232 -2.625976 24 C s 246 2.625976 25 C s + + Vector 580 Occ=0.000000D+00 E= 1.590936D+00 Symmetry=b1u + MO Center= -6.0D-09, -1.4D-10, -5.2D-12, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.286545 39 C d -1 413 -0.286545 40 C d -1 + 459 0.286545 45 C d -1 473 -0.286545 46 C d -1 + 343 0.160802 35 C d -1 357 -0.160802 36 C d -1 + 429 -0.161513 42 C d -1 443 0.161513 43 C d -1 + 515 0.160802 49 C d -1 529 -0.160802 50 C d -1 + + Vector 581 Occ=0.000000D+00 E= 1.594637D+00 Symmetry=b2u + MO Center= -1.2D-11, -2.2D-12, -2.2D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.621970 9 C s 84 -5.621970 10 C s + 778 5.621970 75 C s 792 -5.621970 76 C s + 42 -3.768655 7 C s 56 3.768655 8 C s + 806 -3.768655 77 C s 820 3.768655 78 C s + 278 -3.561054 29 C s 292 3.561054 30 C s + + Vector 582 Occ=0.000000D+00 E= 1.596518D+00 Symmetry=ag + MO Center= 3.5D-11, 7.1D-13, 7.3D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -3.487207 29 C s 292 -3.487207 30 C s + 570 -3.487207 55 C s 584 -3.487207 56 C s + 70 3.341487 9 C s 84 3.341487 10 C s + 778 3.341487 75 C s 792 3.341487 76 C s + 116 -2.760517 14 C s 130 -2.760517 15 C s + + Vector 583 Occ=0.000000D+00 E= 1.597662D+00 Symmetry=b1g + MO Center= 5.0D-12, 1.2D-11, -1.2D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.419048 9 C s 84 -4.419048 10 C s + 778 -4.419048 75 C s 792 4.419048 76 C s + 42 -3.953729 7 C s 56 3.953729 8 C s + 806 3.953729 77 C s 820 -3.953729 78 C s + 44 2.477468 7 C py 58 2.477468 8 C py + + Vector 584 Occ=0.000000D+00 E= 1.600055D+00 Symmetry=b3u + MO Center= 3.7D-12, -3.8D-10, 8.8D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.762256 9 C s 84 3.762256 10 C s + 778 -3.762256 75 C s 792 -3.762256 76 C s + 278 -3.277278 29 C s 292 -3.277278 30 C s + 570 3.277278 55 C s 584 3.277278 56 C s + 116 -3.170011 14 C s 130 -3.170011 15 C s + + Vector 585 Occ=0.000000D+00 E= 1.604784D+00 Symmetry=b2u + MO Center= -1.2D-09, -4.3D-13, -2.7D-13, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 4.161384 29 C s 292 -4.161384 30 C s + 570 4.161384 55 C s 584 -4.161384 56 C s + 232 -2.472188 24 C s 246 2.472188 25 C s + 616 -2.472188 60 C s 630 2.472188 61 C s + 307 2.288458 31 C px 321 -2.288458 32 C px + + Vector 586 Occ=0.000000D+00 E= 1.616779D+00 Symmetry=b2g + MO Center= -1.2D-11, 3.4D-13, 1.0D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.204291 20 N d -1 195 -0.204291 21 N d -1 + 677 -0.204291 64 N d -1 691 0.204291 65 N d -1 + 149 0.162924 16 C d -1 163 -0.162924 17 C d -1 + 709 -0.162924 68 C d -1 723 0.162924 69 C d -1 + 151 -0.159634 16 C d 1 165 -0.159634 17 C d 1 + + Vector 587 Occ=0.000000D+00 E= 1.617332D+00 Symmetry=b1u + MO Center= 2.5D-10, -9.4D-13, 1.4D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.200650 20 N d -1 195 -0.200650 21 N d -1 + 677 0.200650 64 N d -1 691 -0.200650 65 N d -1 + 149 0.159356 16 C d -1 163 -0.159356 17 C d -1 + 709 0.159356 68 C d -1 723 -0.159356 69 C d -1 + 151 -0.155649 16 C d 1 165 -0.155649 17 C d 1 + + Vector 588 Occ=0.000000D+00 E= 1.623512D+00 Symmetry=au + MO Center= 1.9D-12, 3.5D-11, 5.0D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.238560 20 N d -1 195 0.238560 21 N d -1 + 677 -0.238560 64 N d -1 691 -0.238560 65 N d -1 + 211 0.168687 22 C d 1 225 -0.168687 23 C d 1 + 651 0.168687 62 C d 1 665 -0.168687 63 C d 1 + 151 -0.167522 16 C d 1 165 0.167522 17 C d 1 + + Vector 589 Occ=0.000000D+00 E= 1.623514D+00 Symmetry=b3g + MO Center= -1.4D-12, 9.8D-11, 2.2D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.238568 20 N d -1 195 0.238568 21 N d -1 + 677 0.238568 64 N d -1 691 0.238568 65 N d -1 + 211 0.168685 22 C d 1 225 -0.168685 23 C d 1 + 651 -0.168685 62 C d 1 665 0.168685 63 C d 1 + 151 -0.167523 16 C d 1 165 0.167523 17 C d 1 + + Vector 590 Occ=0.000000D+00 E= 1.625044D+00 Symmetry=b1g + MO Center= 3.1D-11, -1.5D-11, -7.8D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.933663 39 C py 410 3.933663 40 C py + 456 -3.933663 45 C py 470 -3.933663 46 C py + 395 2.924576 39 C px 409 -2.924576 40 C px + 455 2.924576 45 C px 469 -2.924576 46 C px + 307 -2.441547 31 C px 321 2.441547 32 C px + + Vector 591 Occ=0.000000D+00 E= 1.636635D+00 Symmetry=ag + MO Center= 2.7D-11, 4.1D-12, 6.0D-13, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.867320 42 C s 438 5.867320 43 C s + 394 -3.578816 39 C s 408 -3.578816 40 C s + 454 -3.578816 45 C s 468 -3.578816 46 C s + 426 2.392721 42 C py 440 -2.392721 43 C py + 70 -1.913166 9 C s 84 -1.913166 10 C s + + Vector 592 Occ=0.000000D+00 E= 1.637809D+00 Symmetry=b2g + MO Center= -3.9D-11, 6.9D-13, 1.1D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.291858 11 N d 1 771 0.291858 74 N d 1 + 15 -0.210275 3 C d -1 29 0.210275 4 C d -1 + 843 0.210275 81 C d -1 857 -0.210275 82 C d -1 + 17 0.196825 3 C d 1 31 0.196825 4 C d 1 + 845 0.196825 81 C d 1 859 0.196825 82 C d 1 + + Vector 593 Occ=0.000000D+00 E= 1.637815D+00 Symmetry=b1u + MO Center= -3.7D-11, -3.9D-14, 1.6D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.291651 11 N d 1 771 -0.291651 74 N d 1 + 15 -0.210116 3 C d -1 29 0.210116 4 C d -1 + 843 -0.210116 81 C d -1 857 0.210116 82 C d -1 + 17 0.196636 3 C d 1 31 0.196636 4 C d 1 + 845 -0.196636 81 C d 1 859 -0.196636 82 C d 1 + + Vector 594 Occ=0.000000D+00 E= 1.675539D+00 Symmetry=b3u + MO Center= -9.7D-12, -1.1D-11, 5.5D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.567500 9 C s 84 3.567500 10 C s + 778 -3.567500 75 C s 792 -3.567500 76 C s + 117 2.036067 14 C px 131 2.036067 15 C px + 733 2.036067 70 C px 747 2.036067 71 C px + 366 1.944588 37 N s 380 1.944588 38 N s + + Vector 595 Occ=0.000000D+00 E= 1.678202D+00 Symmetry=ag + MO Center= -3.3D-12, 2.1D-11, -8.7D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.588358 9 C s 84 3.588358 10 C s + 778 3.588358 75 C s 792 3.588358 76 C s + 117 2.006211 14 C px 131 2.006211 15 C px + 733 -2.006211 70 C px 747 -2.006211 71 C px + 118 -1.736010 14 C py 132 1.736010 15 C py + + Vector 596 Occ=0.000000D+00 E= 1.687838D+00 Symmetry=b1g + MO Center= 1.1D-11, 6.6D-12, 1.1D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.045070 9 C s 84 -4.045070 10 C s + 778 -4.045070 75 C s 792 4.045070 76 C s + 117 2.916565 14 C px 131 -2.916565 15 C px + 733 2.916565 70 C px 747 -2.916565 71 C px + 233 -2.134869 24 C px 247 2.134869 25 C px + + Vector 597 Occ=0.000000D+00 E= 1.689183D+00 Symmetry=b2u + MO Center= 1.3D-10, -3.9D-12, 5.2D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.575995 9 C s 84 -3.575995 10 C s + 778 3.575995 75 C s 792 -3.575995 76 C s + 117 2.598277 14 C px 131 -2.598277 15 C px + 733 -2.598277 70 C px 747 2.598277 71 C px + 233 -2.493926 24 C px 247 2.493926 25 C px + + Vector 598 Occ=0.000000D+00 E= 1.700964D+00 Symmetry=b3u + MO Center= -4.9D-12, -2.9D-11, 4.8D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.151675 29 C s 292 2.151675 30 C s + 570 -2.151675 55 C s 584 -2.151675 56 C s + 366 -1.751819 37 N s 380 -1.751819 38 N s + 482 1.751819 47 N s 496 1.751819 48 N s + 233 -1.386891 24 C px 234 -1.382184 24 C py + + Vector 599 Occ=0.000000D+00 E= 1.728043D+00 Symmetry=ag + MO Center= 2.1D-11, 9.4D-12, -9.4D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.646216 42 C s 438 1.646216 43 C s + 176 1.526815 20 N s 190 1.526815 21 N s + 672 1.526815 64 N s 686 1.526815 65 N s + 366 -1.352015 37 N s 380 -1.352015 38 N s + 482 -1.352015 47 N s 496 -1.352015 48 N s + + Vector 600 Occ=0.000000D+00 E= 1.732175D+00 Symmetry=b2u + MO Center= 2.0D-10, -1.8D-12, 4.1D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.050655 3 C s 24 -5.050655 4 C s + 838 5.050655 81 C s 852 -5.050655 82 C s + 144 4.875090 16 C s 158 -4.875090 17 C s + 704 4.875090 68 C s 718 -4.875090 69 C s + 204 -4.634687 22 C s 218 4.634687 23 C s + + Vector 601 Occ=0.000000D+00 E= 1.736344D+00 Symmetry=b1g + MO Center= -5.0D-11, 9.9D-12, -8.3D-14, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.615129 3 C s 24 -5.615129 4 C s + 838 -5.615129 81 C s 852 5.615129 82 C s + 204 -4.762044 22 C s 218 4.762044 23 C s + 644 4.762044 62 C s 658 -4.762044 63 C s + 144 4.694279 16 C s 158 -4.694279 17 C s + + Vector 602 Occ=0.000000D+00 E= 1.745812D+00 Symmetry=b3u + MO Center= 4.8D-12, 2.8D-10, -1.5D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -3.600369 22 C s 218 -3.600369 23 C s + 644 3.600369 62 C s 658 3.600369 63 C s + 144 3.536682 16 C s 158 3.536682 17 C s + 704 -3.536682 68 C s 718 -3.536682 69 C s + 117 -2.497189 14 C px 131 -2.497189 15 C px + + Vector 603 Occ=0.000000D+00 E= 1.745990D+00 Symmetry=ag + MO Center= -1.9D-11, 2.6D-11, -5.8D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 3.965083 16 C s 158 3.965083 17 C s + 704 3.965083 68 C s 718 3.965083 69 C s + 204 -3.832675 22 C s 218 -3.832675 23 C s + 644 -3.832675 62 C s 658 -3.832675 63 C s + 117 -2.498401 14 C px 131 -2.498401 15 C px + + Vector 604 Occ=0.000000D+00 E= 1.766482D+00 Symmetry=b3u + MO Center= 2.2D-12, 2.8D-10, 3.3D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 3.686646 16 C s 158 3.686646 17 C s + 704 -3.686646 68 C s 718 -3.686646 69 C s + 204 -3.412264 22 C s 218 -3.412264 23 C s + 644 3.412264 62 C s 658 3.412264 63 C s + 118 2.411648 14 C py 132 -2.411648 15 C py + + Vector 605 Occ=0.000000D+00 E= 1.773073D+00 Symmetry=ag + MO Center= -8.5D-12, 1.2D-12, 1.8D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -3.485341 22 C s 218 -3.485341 23 C s + 644 -3.485341 62 C s 658 -3.485341 63 C s + 144 3.303881 16 C s 158 3.303881 17 C s + 704 3.303881 68 C s 718 3.303881 69 C s + 424 3.118290 42 C s 438 3.118290 43 C s + + Vector 606 Occ=0.000000D+00 E= 1.779269D+00 Symmetry=b2u + MO Center= 2.7D-12, -4.8D-13, -1.6D-15, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.423489 3 C s 24 -5.423489 4 C s + 838 5.423489 81 C s 852 -5.423489 82 C s + 338 3.941367 35 C s 352 -3.941367 36 C s + 510 3.941367 49 C s 524 -3.941367 50 C s + 339 -2.763967 35 C px 353 2.763967 36 C px + + Vector 607 Occ=0.000000D+00 E= 1.788815D+00 Symmetry=b1g + MO Center= 1.1D-12, -2.6D-12, -3.5D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.970006 3 C s 24 -4.970006 4 C s + 838 -4.970006 81 C s 852 4.970006 82 C s + 339 -3.289050 35 C px 353 3.289050 36 C px + 511 -3.289050 49 C px 525 3.289050 50 C px + 338 3.167749 35 C s 352 -3.167749 36 C s + + Vector 608 Occ=0.000000D+00 E= 1.800291D+00 Symmetry=b3u + MO Center= 1.3D-11, 5.5D-11, 2.7D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.423823 28 N s 598 -3.423823 57 N s + 278 -2.421308 29 C s 292 -2.421308 30 C s + 570 2.421308 55 C s 584 2.421308 56 C s + 308 -2.317754 31 C py 322 2.317754 32 C py + 544 2.317754 53 C py 558 -2.317754 54 C py + + Vector 609 Occ=0.000000D+00 E= 1.804247D+00 Symmetry=ag + MO Center= 9.3D-12, 2.2D-11, 8.1D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.958059 28 N s 598 2.958059 57 N s + 278 -2.868861 29 C s 292 -2.868861 30 C s + 570 -2.868861 55 C s 584 -2.868861 56 C s + 308 -2.618955 31 C py 322 2.618955 32 C py + 544 -2.618955 53 C py 558 2.618955 54 C py + + Vector 610 Occ=0.000000D+00 E= 1.808770D+00 Symmetry=b3u + MO Center= 6.7D-12, -5.8D-11, 2.1D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.268239 11 N s 764 -3.268239 74 N s + 44 -2.649379 7 C py 58 2.649379 8 C py + 808 2.649379 77 C py 822 -2.649379 78 C py + 264 2.287305 28 N s 598 -2.287305 57 N s + 176 -2.146798 20 N s 190 -2.146798 21 N s + + Vector 611 Occ=0.000000D+00 E= 1.810778D+00 Symmetry=ag + MO Center= 5.5D-12, -6.7D-11, -1.4D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.735384 11 N s 764 3.735384 74 N s + 264 3.024536 28 N s 598 3.024536 57 N s + 44 -2.606219 7 C py 58 2.606219 8 C py + 808 -2.606219 77 C py 822 2.606219 78 C py + 308 -2.190292 31 C py 322 2.190292 32 C py + + Vector 612 Occ=0.000000D+00 E= 1.816439D+00 Symmetry=ag + MO Center= 1.3D-08, -5.7D-09, 1.5D-14, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.777425 29 C s 292 2.777425 30 C s + 570 2.777425 55 C s 584 2.777425 56 C s + 424 2.386530 42 C s 438 2.386530 43 C s + 306 -2.343756 31 C s 320 -2.343756 32 C s + 542 -2.343756 53 C s 556 -2.343756 54 C s + + Vector 613 Occ=0.000000D+00 E= 1.828453D+00 Symmetry=b1g + MO Center= -2.2D-11, 7.8D-12, 7.6D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 4.076526 35 C py 354 4.076526 36 C py + 512 -4.076526 49 C py 526 -4.076526 50 C py + 338 3.902290 35 C s 352 -3.902290 36 C s + 510 -3.902290 49 C s 524 3.902290 50 C s + 278 -3.501951 29 C s 292 3.501951 30 C s + + Vector 614 Occ=0.000000D+00 E= 1.831544D+00 Symmetry=b2u + MO Center= 3.0D-11, -6.8D-10, 1.4D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 4.056536 20 N s 190 -4.056536 21 N s + 672 4.056536 64 N s 686 -4.056536 65 N s + 338 2.741717 35 C s 352 -2.741717 36 C s + 510 2.741717 49 C s 524 -2.741717 50 C s + 340 2.375941 35 C py 354 2.375941 36 C py + + Vector 615 Occ=0.000000D+00 E= 1.833564D+00 Symmetry=b3u + MO Center= -8.5D-09, 1.0D-11, 5.5D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.299348 11 N s 764 -3.299348 74 N s + 144 2.864232 16 C s 158 2.864232 17 C s + 704 -2.864232 68 C s 718 -2.864232 69 C s + 204 -2.800667 22 C s 218 -2.800667 23 C s + 644 2.800667 62 C s 658 2.800667 63 C s + + Vector 616 Occ=0.000000D+00 E= 1.839950D+00 Symmetry=b1g + MO Center= 4.3D-11, 5.0D-12, 7.8D-14, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.185736 3 C s 24 -3.185736 4 C s + 838 -3.185736 81 C s 852 3.185736 82 C s + 278 3.134875 29 C s 292 -3.134875 30 C s + 570 -3.134875 55 C s 584 3.134875 56 C s + 340 -3.057820 35 C py 354 -3.057820 36 C py + + Vector 617 Occ=0.000000D+00 E= 1.843425D+00 Symmetry=b2u + MO Center= 2.6D-11, 6.2D-09, 1.5D-14, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 -3.929031 35 C py 354 -3.929031 36 C py + 512 -3.929031 49 C py 526 -3.929031 50 C py + 278 3.584096 29 C s 292 -3.584096 30 C s + 570 3.584096 55 C s 584 -3.584096 56 C s + 308 3.194799 31 C py 322 3.194800 32 C py + + Vector 618 Occ=0.000000D+00 E= 1.844788D+00 Symmetry=ag + MO Center= -6.2D-12, -4.2D-12, 3.8D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.732916 28 N s 598 3.732916 57 N s + 98 -3.072429 11 N s 764 -3.072429 74 N s + 204 2.857828 22 C s 218 2.857828 23 C s + 644 2.857828 62 C s 658 2.857828 63 C s + 144 -2.805961 16 C s 158 -2.805961 17 C s + + Vector 619 Occ=0.000000D+00 E= 1.847113D+00 Symmetry=b3u + MO Center= -8.8D-09, 1.1D-11, -1.9D-14, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.539115 28 N s 598 -2.539115 57 N s + 232 -2.150961 24 C s 246 -2.150961 25 C s + 306 -2.161636 31 C s 320 -2.161636 32 C s + 542 2.161636 53 C s 556 2.161636 54 C s + 616 2.150961 60 C s 630 2.150961 61 C s + + Vector 620 Occ=0.000000D+00 E= 1.850491D+00 Symmetry=ag + MO Center= 7.8D-09, 7.4D-10, 1.3D-12, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.953446 42 C s 438 1.953446 43 C s + 264 1.413171 28 N s 598 1.413171 57 N s + 394 -1.361055 39 C s 408 -1.361055 40 C s + 454 -1.361055 45 C s 468 -1.361055 46 C s + 98 -1.301945 11 N s 764 -1.301945 74 N s + + Vector 621 Occ=0.000000D+00 E= 1.858599D+00 Symmetry=b3u + MO Center= -2.7D-10, -4.4D-10, 1.0D-12, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.521309 28 N s 598 -1.521309 57 N s + 308 -0.952117 31 C py 322 0.952117 32 C py + 544 0.952117 53 C py 558 -0.952117 54 C py + 117 -0.742775 14 C px 131 -0.742775 15 C px + 733 -0.742775 70 C px 747 -0.742775 71 C px + + Vector 622 Occ=0.000000D+00 E= 1.861107D+00 Symmetry=au + MO Center= 1.2D-08, 1.0D-11, -2.1D-12, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.494264 35 C pz 355 -0.494264 36 C pz + 513 -0.494264 49 C pz 527 0.494264 50 C pz + 309 -0.337041 31 C pz 323 0.337041 32 C pz + 545 0.337041 53 C pz 559 -0.337041 54 C pz + 373 -0.290692 37 N d 1 387 0.290692 38 N d 1 + + Vector 623 Occ=0.000000D+00 E= 1.867018D+00 Symmetry=b2u + MO Center= -7.5D-11, -1.4D-09, 5.6D-13, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.591766 35 C s 352 -3.591766 36 C s + 510 3.591766 49 C s 524 -3.591766 50 C s + 144 3.375226 16 C s 158 -3.375226 17 C s + 704 3.375226 68 C s 718 -3.375226 69 C s + 204 -3.214495 22 C s 218 3.214495 23 C s + + Vector 624 Occ=0.000000D+00 E= 1.874763D+00 Symmetry=b3g + MO Center= -1.1D-08, -2.7D-11, -4.3D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.586527 35 C pz 355 -0.586527 36 C pz + 513 0.586527 49 C pz 527 -0.586527 50 C pz + 309 -0.414986 31 C pz 323 0.414986 32 C pz + 545 -0.414986 53 C pz 559 0.414986 54 C pz + 373 -0.242766 37 N d 1 387 0.242766 38 N d 1 + + Vector 625 Occ=0.000000D+00 E= 1.880608D+00 Symmetry=b1g + MO Center= -2.3D-11, -1.7D-09, 2.5D-12, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.393969 3 C s 24 -3.393969 4 C s + 838 -3.393969 81 C s 852 3.393969 82 C s + 204 3.371919 22 C s 218 -3.371919 23 C s + 644 -3.371919 62 C s 658 3.371919 63 C s + 395 3.211182 39 C px 409 -3.211182 40 C px + + Vector 626 Occ=0.000000D+00 E= 1.892713D+00 Symmetry=b2u + MO Center= -2.0D-11, 6.5D-10, 1.6D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.530361 42 C s 438 -3.530361 43 C s + 306 -3.152200 31 C s 320 3.152200 32 C s + 396 3.146368 39 C py 410 3.146368 40 C py + 456 3.146368 45 C py 470 3.146368 46 C py + 542 -3.152200 53 C s 556 3.152200 54 C s + + Vector 627 Occ=0.000000D+00 E= 1.892738D+00 Symmetry=ag + MO Center= -3.7D-09, 2.3D-11, -2.3D-14, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.399378 16 C s 158 1.399378 17 C s + 704 1.399378 68 C s 718 1.399378 69 C s + 204 -1.343125 22 C s 218 -1.343125 23 C s + 644 -1.343125 62 C s 658 -1.343125 63 C s + 264 1.157697 28 N s 424 -1.153136 42 C s + + Vector 628 Occ=0.000000D+00 E= 1.893454D+00 Symmetry=b3u + MO Center= 4.1D-09, -4.8D-11, 2.3D-12, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.013179 29 C s 292 3.013179 30 C s + 570 -3.013179 55 C s 584 -3.013179 56 C s + 204 -2.552320 22 C s 218 -2.552320 23 C s + 644 2.552320 62 C s 658 2.552320 63 C s + 366 -2.115071 37 N s 380 -2.115071 38 N s + + Vector 629 Occ=0.000000D+00 E= 1.908621D+00 Symmetry=ag + MO Center= -1.6D-09, 1.2D-11, 6.6D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.092683 29 C s 292 2.092683 30 C s + 570 2.092683 55 C s 584 2.092683 56 C s + 70 1.542165 9 C s 84 1.542165 10 C s + 778 1.542165 75 C s 792 1.542165 76 C s + 264 1.251839 28 N s 598 1.251839 57 N s + + Vector 630 Occ=0.000000D+00 E= 1.910364D+00 Symmetry=b3u + MO Center= -2.9D-09, -1.7D-10, 7.0D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.799726 28 N s 598 -1.799726 57 N s + 70 1.588676 9 C s 84 1.588676 10 C s + 778 -1.588676 75 C s 792 -1.588676 76 C s + 278 1.340810 29 C s 292 1.340810 30 C s + 570 -1.340810 55 C s 584 -1.340810 56 C s + + Vector 631 Occ=0.000000D+00 E= 1.918923D+00 Symmetry=b1g + MO Center= 1.1D-11, 9.3D-10, -2.3D-13, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.011478 39 C py 410 4.011478 40 C py + 456 -4.011478 45 C py 470 -4.011478 46 C py + 366 3.149891 37 N s 380 -3.149891 38 N s + 482 -3.149891 47 N s 496 3.149891 48 N s + 278 2.523985 29 C s 292 -2.523985 30 C s + + Vector 632 Occ=0.000000D+00 E= 1.920666D+00 Symmetry=au + MO Center= -7.1D-10, -6.5D-10, -1.8D-12, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.441302 39 C pz 411 -0.441302 40 C pz + 457 -0.441302 45 C pz 471 0.441302 46 C pz + 431 -0.362313 42 C d 1 445 0.362313 43 C d 1 + 341 0.327733 35 C pz 355 -0.327733 36 C pz + 513 -0.327733 49 C pz 527 0.327733 50 C pz + + Vector 633 Occ=0.000000D+00 E= 1.926286D+00 Symmetry=b3u + MO Center= 5.5D-10, 1.1D-12, -2.5D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.155232 11 N s 764 -2.155232 74 N s + 176 1.496064 20 N s 190 1.496064 21 N s + 672 -1.496064 64 N s 686 -1.496064 65 N s + 233 1.036594 24 C px 247 1.036594 25 C px + 617 1.036594 60 C px 631 1.036594 61 C px + + Vector 634 Occ=0.000000D+00 E= 1.926472D+00 Symmetry=ag + MO Center= 5.6D-10, 2.1D-11, -1.1D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.017199 11 N s 764 2.017199 74 N s + 176 1.413079 20 N s 190 1.413079 21 N s + 672 1.413079 64 N s 686 1.413079 65 N s + 116 -0.958399 14 C s 130 -0.958399 15 C s + 732 -0.958399 70 C s 746 -0.958399 71 C s + + Vector 635 Occ=0.000000D+00 E= 1.927889D+00 Symmetry=b2u + MO Center= 7.8D-08, -4.1D-09, -1.7D-12, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.462883 42 C s 438 -2.462883 43 C s + 396 1.831639 39 C py 410 1.831639 40 C py + 456 1.831639 45 C py 470 1.831639 46 C py + 366 -1.732580 37 N s 380 1.732580 38 N s + 482 -1.732580 47 N s 496 1.732580 48 N s + + Vector 636 Occ=0.000000D+00 E= 1.929593D+00 Symmetry=b1u + MO Center= 8.9D-08, -1.2D-10, -3.0D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.313099 31 C pz 323 0.313099 32 C pz + 545 0.313099 53 C pz 559 0.313099 54 C pz + 281 -0.270349 29 C pz 295 -0.270349 30 C pz + 573 -0.270349 55 C pz 587 -0.270349 56 C pz + 235 0.245872 24 C pz 249 0.245872 25 C pz + + Vector 637 Occ=0.000000D+00 E= 1.933230D+00 Symmetry=b2g + MO Center= -8.9D-08, 6.4D-10, 2.7D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.308126 31 C pz 323 0.308126 32 C pz + 545 -0.308126 53 C pz 559 -0.308126 54 C pz + 281 -0.272453 29 C pz 295 -0.272453 30 C pz + 573 0.272453 55 C pz 587 0.272453 56 C pz + 235 0.254206 24 C pz 249 0.254206 25 C pz + + Vector 638 Occ=0.000000D+00 E= 1.934220D+00 Symmetry=b1g + MO Center= -7.3D-08, 9.3D-11, -1.9D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.474920 39 C py 410 4.474920 40 C py + 456 -4.474920 45 C py 470 -4.474920 46 C py + 425 -2.776894 42 C px 439 2.776894 43 C px + 338 -2.174036 35 C s 352 2.174036 36 C s + 510 2.174036 49 C s 524 -2.174036 50 C s + + Vector 639 Occ=0.000000D+00 E= 1.939506D+00 Symmetry=b2u + MO Center= -9.1D-12, 6.1D-10, 2.7D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.659758 42 C s 438 -4.659758 43 C s + 366 -3.263898 37 N s 380 3.263898 38 N s + 482 -3.263898 47 N s 496 3.263898 48 N s + 339 3.220080 35 C px 353 -3.220080 36 C px + 511 -3.220080 49 C px 525 3.220080 50 C px + + Vector 640 Occ=0.000000D+00 E= 1.950265D+00 Symmetry=b1g + MO Center= -3.8D-09, 1.4D-09, -3.3D-13, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 5.068737 35 C px 353 -5.068737 36 C px + 511 5.068737 49 C px 525 -5.068737 50 C px + 338 -3.705585 35 C s 352 3.705585 36 C s + 510 3.705585 49 C s 524 -3.705585 50 C s + 366 -3.576526 37 N s 380 3.576526 38 N s + + Vector 641 Occ=0.000000D+00 E= 1.951991D+00 Symmetry=b2u + MO Center= -1.6D-11, 4.1D-10, -2.9D-14, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 -1.437288 20 N py 192 -1.437288 21 N py + 278 -1.434139 29 C s 292 1.434139 30 C s + 570 -1.434139 55 C s 584 1.434139 56 C s + 674 -1.437288 64 N py 688 -1.437288 65 N py + 10 1.372605 3 C s 24 -1.372605 4 C s + + Vector 642 Occ=0.000000D+00 E= 1.952710D+00 Symmetry=b1g + MO Center= -6.9D-11, 7.0D-13, 2.0D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.294428 35 C px 353 -1.294428 36 C px + 511 1.294428 49 C px 525 -1.294428 50 C px + 10 1.258739 3 C s 24 -1.258739 4 C s + 838 -1.258739 81 C s 852 1.258739 82 C s + 366 -1.064893 37 N s 380 1.064893 38 N s + + Vector 643 Occ=0.000000D+00 E= 1.962678D+00 Symmetry=ag + MO Center= -1.2D-11, 4.9D-10, 1.1D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.320839 28 N s 598 2.320839 57 N s + 308 -1.854062 31 C py 322 1.854062 32 C py + 366 1.860894 37 N s 380 1.860894 38 N s + 482 1.860894 47 N s 496 1.860894 48 N s + 544 -1.854062 53 C py 558 1.854062 54 C py + + Vector 644 Occ=0.000000D+00 E= 1.966768D+00 Symmetry=b3u + MO Center= -3.2D-08, -2.0D-09, -2.2D-12, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.801073 11 N s 764 -1.801073 74 N s + 264 -1.660035 28 N s 598 1.660035 57 N s + 366 -1.622301 37 N s 380 -1.622301 38 N s + 482 1.622301 47 N s 496 1.622301 48 N s + 117 1.539231 14 C px 131 1.539231 15 C px + + Vector 645 Occ=0.000000D+00 E= 1.970536D+00 Symmetry=b1u + MO Center= 1.7D-07, -1.3D-09, 1.5D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.277465 7 C pz 59 0.277465 8 C pz + 809 0.277465 77 C pz 823 0.277465 78 C pz + 73 -0.272094 9 C pz 87 -0.272094 10 C pz + 781 -0.272094 75 C pz 795 -0.272094 76 C pz + 119 0.259314 14 C pz 133 0.259314 15 C pz + + Vector 646 Occ=0.000000D+00 E= 1.972465D+00 Symmetry=b3g + MO Center= 1.1D-08, 5.6D-10, 8.8D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.559312 39 C pz 411 -0.559312 40 C pz + 457 0.559312 45 C pz 471 -0.559312 46 C pz + 427 -0.432255 42 C pz 441 0.432255 43 C pz + 429 -0.397460 42 C d -1 443 -0.397460 43 C d -1 + 369 -0.224208 37 N pz 383 0.224208 38 N pz + + Vector 647 Occ=0.000000D+00 E= 1.973700D+00 Symmetry=b2g + MO Center= -1.7D-07, -1.1D-09, -1.7D-12, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.278462 7 C pz 59 0.278462 8 C pz + 809 -0.278462 77 C pz 823 -0.278462 78 C pz + 73 -0.267165 9 C pz 87 -0.267165 10 C pz + 781 0.267165 75 C pz 795 0.267165 76 C pz + 119 0.247906 14 C pz 133 0.247906 15 C pz + + Vector 648 Occ=0.000000D+00 E= 1.977253D+00 Symmetry=ag + MO Center= 3.0D-08, 3.0D-09, -8.5D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.546277 28 N s 598 2.546277 57 N s + 98 1.815136 11 N s 764 1.815136 74 N s + 233 -1.685101 24 C px 247 -1.685101 25 C px + 617 1.685101 60 C px 631 1.685101 61 C px + 306 -1.484237 31 C s 320 -1.484237 32 C s + + Vector 649 Occ=0.000000D+00 E= 1.981600D+00 Symmetry=b2u + MO Center= -2.7D-08, -1.2D-09, -2.9D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 8.248916 42 C s 438 -8.248916 43 C s + 394 -6.594769 39 C s 408 6.594769 40 C s + 454 -6.594769 45 C s 468 6.594769 46 C s + 395 -5.297047 39 C px 409 5.297047 40 C px + 455 5.297047 45 C px 469 -5.297047 46 C px + + Vector 650 Occ=0.000000D+00 E= 1.983684D+00 Symmetry=b3u + MO Center= -7.9D-11, 4.7D-11, 5.3D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.257612 28 N s 598 -3.257612 57 N s + 308 -1.879890 31 C py 322 1.879889 32 C py + 544 1.879889 53 C py 558 -1.879890 54 C py + 98 1.605039 11 N s 764 -1.605039 74 N s + 233 -1.466365 24 C px 247 -1.466365 25 C px + + Vector 651 Occ=0.000000D+00 E= 1.983915D+00 Symmetry=au + MO Center= -1.1D-08, 1.0D-09, -7.3D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.308452 14 C pz 133 -0.308452 15 C pz + 735 -0.308452 70 C pz 749 0.308452 71 C pz + 77 0.279651 9 C d 1 91 -0.279651 10 C d 1 + 785 0.279651 75 C d 1 799 -0.279651 76 C d 1 + 73 -0.239537 9 C pz 87 0.239537 10 C pz + + Vector 652 Occ=0.000000D+00 E= 1.986829D+00 Symmetry=b3g + MO Center= 3.4D-10, 4.5D-10, 3.9D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.384839 39 C pz 411 -0.384839 40 C pz + 457 0.384839 45 C pz 471 -0.384839 46 C pz + 427 -0.299474 42 C pz 441 0.299474 43 C pz + 429 -0.278825 42 C d -1 443 -0.278825 43 C d -1 + 119 0.264523 14 C pz 133 -0.264523 15 C pz + + Vector 653 Occ=0.000000D+00 E= 1.988194D+00 Symmetry=b1g + MO Center= 2.9D-08, 3.5D-10, 6.6D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.426215 3 C s 24 -1.426215 4 C s + 838 -1.426215 81 C s 852 1.426215 82 C s + 338 -1.279825 35 C s 352 1.279825 36 C s + 510 1.279825 49 C s 524 -1.279825 50 C s + 366 1.183000 37 N s 380 -1.183000 38 N s + + Vector 654 Occ=0.000000D+00 E= 1.988838D+00 Symmetry=b2u + MO Center= 4.1D-12, 1.8D-11, -6.8D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -7.170409 42 C s 438 7.170409 43 C s + 394 6.911403 39 C s 408 -6.911403 40 C s + 454 6.911403 45 C s 468 -6.911403 46 C s + 426 -4.589687 42 C py 440 -4.589687 43 C py + 395 4.105155 39 C px 409 -4.105155 40 C px + + Vector 655 Occ=0.000000D+00 E= 2.007072D+00 Symmetry=b2u + MO Center= 2.4D-07, 1.4D-09, -4.6D-12, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.479517 39 C s 408 -2.479517 40 C s + 454 2.479518 45 C s 468 -2.479518 46 C s + 424 -2.352117 42 C s 438 2.352117 43 C s + 278 -2.187944 29 C s 292 2.187944 30 C s + 570 -2.187944 55 C s 584 2.187944 56 C s + + Vector 656 Occ=0.000000D+00 E= 2.010385D+00 Symmetry=b1g + MO Center= -2.4D-07, 2.1D-09, -2.2D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.130469 29 C s 292 -2.130469 30 C s + 570 -2.130469 55 C s 584 2.130469 56 C s + 308 1.782073 31 C py 322 1.782073 32 C py + 544 -1.782073 53 C py 558 -1.782073 54 C py + 10 -1.759317 3 C s 24 1.759317 4 C s + + Vector 657 Occ=0.000000D+00 E= 2.032526D+00 Symmetry=b1u + MO Center= 3.1D-08, 8.2D-10, -3.6D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.258745 42 C d -1 443 -0.258745 43 C d -1 + 235 -0.230807 24 C pz 249 -0.230807 25 C pz + 619 -0.230807 60 C pz 633 -0.230807 61 C pz + 285 0.227076 29 C d 1 299 0.227076 30 C d 1 + 577 -0.227076 55 C d 1 591 -0.227076 56 C d 1 + + Vector 658 Occ=0.000000D+00 E= 2.034360D+00 Symmetry=ag + MO Center= 4.7D-08, -3.4D-10, 4.6D-11, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.347704 37 N s 380 1.347704 38 N s + 482 1.347704 47 N s 496 1.347704 48 N s + 264 1.291164 28 N s 598 1.291164 57 N s + 308 -1.157871 31 C py 322 1.157871 32 C py + 544 -1.157871 53 C py 558 1.157871 54 C py + + Vector 659 Occ=0.000000D+00 E= 2.038579D+00 Symmetry=b3u + MO Center= 3.7D-07, -1.8D-09, 2.9D-11, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.721482 11 N s 764 -1.721482 74 N s + 71 1.389146 9 C px 85 1.389146 10 C px + 779 1.389146 75 C px 793 1.389146 76 C px + 117 1.343482 14 C px 131 1.343482 15 C px + 733 1.343482 70 C px 747 1.343482 71 C px + + Vector 660 Occ=0.000000D+00 E= 2.040078D+00 Symmetry=ag + MO Center= -4.1D-07, -2.6D-09, -6.8D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.461289 11 N s 764 1.461289 74 N s + 117 1.368739 14 C px 131 1.368739 15 C px + 733 -1.368739 70 C px 747 -1.368739 71 C px + 71 1.267424 9 C px 85 1.267424 10 C px + 779 -1.267424 75 C px 793 -1.267424 76 C px + + Vector 661 Occ=0.000000D+00 E= 2.040099D+00 Symmetry=b2g + MO Center= -2.1D-08, 1.2D-09, -2.4D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.233575 11 N d 1 771 0.233575 74 N d 1 + 181 0.224249 20 N d -1 195 -0.224249 21 N d -1 + 677 -0.224249 64 N d -1 691 0.224249 65 N d -1 + 235 0.220564 24 C pz 249 0.220564 25 C pz + 285 -0.219663 29 C d 1 299 -0.219663 30 C d 1 + + Vector 662 Occ=0.000000D+00 E= 2.056158D+00 Symmetry=b3u + MO Center= 2.2D-07, -7.0D-10, 2.4D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.600522 11 N s 764 -1.600522 74 N s + 264 -1.430874 28 N s 598 1.430874 57 N s + 42 -1.070086 7 C s 56 -1.070086 8 C s + 806 1.070086 77 C s 820 1.070086 78 C s + 177 -0.798250 20 N px 191 -0.798250 21 N px + + Vector 663 Occ=0.000000D+00 E= 2.057967D+00 Symmetry=ag + MO Center= -1.9D-07, 1.1D-09, -2.0D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.471257 28 N s 598 1.471257 57 N s + 98 -1.187601 11 N s 764 -1.187601 74 N s + 306 -0.888439 31 C s 320 -0.888439 32 C s + 542 -0.888439 53 C s 556 -0.888439 54 C s + 232 -0.772441 24 C s 246 -0.772441 25 C s + + Vector 664 Occ=0.000000D+00 E= 2.058076D+00 Symmetry=b3g + MO Center= -1.5D-11, -4.9D-10, -1.2D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 285 -0.263068 29 C d 1 299 0.263068 30 C d 1 + 577 0.263068 55 C d 1 591 -0.263068 56 C d 1 + 235 0.256779 24 C pz 249 -0.256779 25 C pz + 619 0.256779 60 C pz 633 -0.256779 61 C pz + 209 -0.216734 22 C d -1 223 -0.216734 23 C d -1 + + Vector 665 Occ=0.000000D+00 E= 2.058488D+00 Symmetry=au + MO Center= -6.1D-10, -1.8D-09, 2.0D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 285 -0.264680 29 C d 1 299 0.264680 30 C d 1 + 577 -0.264680 55 C d 1 591 0.264680 56 C d 1 + 235 0.258747 24 C pz 249 -0.258747 25 C pz + 619 -0.258747 60 C pz 633 0.258747 61 C pz + 209 -0.217722 22 C d -1 223 -0.217722 23 C d -1 + + Vector 666 Occ=0.000000D+00 E= 2.058568D+00 Symmetry=b1u + MO Center= -6.4D-09, 4.4D-10, 2.6D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.376674 42 C d -1 443 -0.376674 43 C d -1 + 427 0.249996 42 C pz 441 0.249996 43 C pz + 271 -0.215080 28 N d 1 605 0.215080 57 N d 1 + 267 0.212132 28 N pz 601 0.212132 57 N pz + 283 0.205002 29 C d -1 297 -0.205002 30 C d -1 + + Vector 667 Occ=0.000000D+00 E= 2.060942D+00 Symmetry=b3u + MO Center= -5.0D-09, 1.8D-11, -2.1D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 1.087941 20 N s 190 1.087941 21 N s + 233 1.084517 24 C px 247 1.084517 25 C px + 617 1.084517 60 C px 631 1.084517 61 C px + 672 -1.087941 64 N s 686 -1.087941 65 N s + 204 0.982627 22 C s 218 0.982627 23 C s + + Vector 668 Occ=0.000000D+00 E= 2.061023D+00 Symmetry=b2u + MO Center= -1.4D-11, 2.1D-09, -3.5D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.785310 42 C s 438 -4.785310 43 C s + 395 -3.333142 39 C px 409 3.333142 40 C px + 455 3.333142 45 C px 469 -3.333142 46 C px + 394 -3.225940 39 C s 408 3.225940 40 C s + 454 -3.225940 45 C s 468 3.225940 46 C s + + Vector 669 Occ=0.000000D+00 E= 2.064916D+00 Symmetry=b1g + MO Center= -1.3D-09, 2.0D-09, -1.0D-12, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 3.118527 35 C px 353 -3.118527 36 C px + 511 3.118527 49 C px 525 -3.118527 50 C px + 307 2.692087 31 C px 321 -2.692087 32 C px + 543 2.692087 53 C px 557 -2.692087 54 C px + 338 -2.648277 35 C s 352 2.648277 36 C s + + Vector 670 Occ=0.000000D+00 E= 2.072314D+00 Symmetry=ag + MO Center= -1.3D-08, -7.1D-11, -3.6D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.373262 11 N s 764 1.373262 74 N s + 204 1.136828 22 C s 218 1.136828 23 C s + 644 1.136828 62 C s 658 1.136828 63 C s + 42 -1.061291 7 C s 56 -1.061291 8 C s + 806 -1.061291 77 C s 820 -1.061291 78 C s + + Vector 671 Occ=0.000000D+00 E= 2.081103D+00 Symmetry=b2u + MO Center= 4.9D-13, -7.8D-10, -5.4D-13, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -5.070248 42 C s 438 5.070248 43 C s + 394 4.754174 39 C s 408 -4.754174 40 C s + 454 4.754174 45 C s 468 -4.754174 46 C s + 426 -3.594067 42 C py 440 -3.594067 43 C py + 395 3.360722 39 C px 409 -3.360722 40 C px + + Vector 672 Occ=0.000000D+00 E= 2.091656D+00 Symmetry=ag + MO Center= 1.4D-09, -4.1D-10, -8.2D-14, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.458502 16 C s 158 1.458502 17 C s + 704 1.458502 68 C s 718 1.458502 69 C s + 118 1.094716 14 C py 132 -1.094716 15 C py + 734 1.094716 70 C py 748 -1.094716 71 C py + 278 1.048104 29 C s 292 1.048104 30 C s + + Vector 673 Occ=0.000000D+00 E= 2.092021D+00 Symmetry=b3u + MO Center= -1.1D-08, -7.2D-12, -6.1D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.450577 16 C s 158 1.450577 17 C s + 704 -1.450577 68 C s 718 -1.450577 69 C s + 118 1.144601 14 C py 132 -1.144601 15 C py + 734 -1.144601 70 C py 748 1.144601 71 C py + 117 -1.037001 14 C px 131 -1.037001 15 C px + + Vector 674 Occ=0.000000D+00 E= 2.097202D+00 Symmetry=b3u + MO Center= 6.7D-08, 5.3D-09, 1.5D-12, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.718408 20 N s 190 0.718408 21 N s + 672 -0.718408 64 N s 686 -0.718408 65 N s + 204 0.667067 22 C s 218 0.667067 23 C s + 644 -0.667067 62 C s 658 -0.667067 63 C s + 338 -0.627962 35 C s 352 -0.627962 36 C s + + Vector 675 Occ=0.000000D+00 E= 2.099778D+00 Symmetry=b1g + MO Center= -3.1D-10, -5.4D-09, 4.9D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -2.869705 31 C s 320 2.869705 32 C s + 542 2.869705 53 C s 556 -2.869705 54 C s + 278 2.634530 29 C s 292 -2.634530 30 C s + 570 -2.634530 55 C s 584 2.634530 56 C s + 339 -2.554430 35 C px 353 2.554430 36 C px + + Vector 676 Occ=0.000000D+00 E= 2.100658D+00 Symmetry=ag + MO Center= -5.1D-08, 3.6D-09, -1.0D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.272346 35 C s 352 1.272346 36 C s + 510 1.272346 49 C s 524 1.272346 50 C s + 98 0.847402 11 N s 764 0.847402 74 N s + 278 0.800355 29 C s 292 0.800355 30 C s + 570 0.800355 55 C s 584 0.800355 56 C s + + Vector 677 Occ=0.000000D+00 E= 2.104340D+00 Symmetry=b2u + MO Center= -1.9D-11, -3.9D-09, 1.0D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.631125 42 C s 438 -2.631125 43 C s + 306 -2.594894 31 C s 320 2.594894 32 C s + 542 -2.594894 53 C s 556 2.594894 54 C s + 278 2.576115 29 C s 292 -2.576115 30 C s + 570 2.576115 55 C s 584 -2.576115 56 C s + + Vector 678 Occ=0.000000D+00 E= 2.106046D+00 Symmetry=b2g + MO Center= 3.3D-07, 3.9D-09, -2.2D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.220331 11 N d 1 771 0.220331 74 N d 1 + 77 0.219152 9 C d 1 91 0.219152 10 C d 1 + 183 -0.218239 20 N d 1 197 -0.218239 21 N d 1 + 679 -0.218239 64 N d 1 693 -0.218239 65 N d 1 + 785 0.219152 75 C d 1 799 0.219152 76 C d 1 + + Vector 679 Occ=0.000000D+00 E= 2.107772D+00 Symmetry=b1u + MO Center= -3.3D-07, 3.0D-09, 6.4D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.225873 20 N d 1 197 -0.225873 21 N d 1 + 679 0.225873 64 N d 1 693 0.225873 65 N d 1 + 105 0.214096 11 N d 1 771 -0.214096 74 N d 1 + 149 -0.209793 16 C d -1 163 0.209793 17 C d -1 + 709 -0.209793 68 C d -1 723 0.209793 69 C d -1 + + Vector 680 Occ=0.000000D+00 E= 2.110595D+00 Symmetry=b3u + MO Center= -5.5D-09, -1.7D-11, -7.2D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.536082 11 N s 764 -1.536082 74 N s + 264 1.315172 28 N s 598 -1.315172 57 N s + 279 -0.951356 29 C px 293 -0.951356 30 C px + 571 -0.951356 55 C px 585 -0.951356 56 C px + 117 0.886458 14 C px 131 0.886458 15 C px + + Vector 681 Occ=0.000000D+00 E= 2.122790D+00 Symmetry=b3g + MO Center= 2.3D-10, -3.1D-09, 1.9D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.315773 11 N d -1 769 0.315773 74 N d -1 + 17 0.265291 3 C d 1 31 -0.265291 4 C d 1 + 845 -0.265291 81 C d 1 859 0.265291 82 C d 1 + 75 -0.244044 9 C d -1 89 -0.244044 10 C d -1 + 783 -0.244044 75 C d -1 797 -0.244044 76 C d -1 + + Vector 682 Occ=0.000000D+00 E= 2.123025D+00 Symmetry=au + MO Center= -1.6D-11, -3.0D-09, -5.1D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.315951 11 N d -1 769 -0.315951 74 N d -1 + 17 0.265149 3 C d 1 31 -0.265149 4 C d 1 + 845 0.265149 81 C d 1 859 -0.265149 82 C d 1 + 75 -0.243719 9 C d -1 89 -0.243719 10 C d -1 + 783 0.243719 75 C d -1 797 0.243719 76 C d -1 + + Vector 683 Occ=0.000000D+00 E= 2.125961D+00 Symmetry=ag + MO Center= -8.6D-09, 2.8D-10, -3.8D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.204933 28 N s 598 1.204933 57 N s + 98 1.173594 11 N s 764 1.173594 74 N s + 424 -1.070807 42 C s 438 -1.070807 43 C s + 117 0.967557 14 C px 131 0.967557 15 C px + 733 -0.967557 70 C px 747 -0.967557 71 C px + + Vector 684 Occ=0.000000D+00 E= 2.142427D+00 Symmetry=b2g + MO Center= 1.8D-09, 8.3D-11, -2.1D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 313 0.290853 31 C d 1 327 0.290853 32 C d 1 + 549 0.290853 53 C d 1 563 0.290853 54 C d 1 + 371 -0.271232 37 N d -1 385 0.271232 38 N d -1 + 487 0.271232 47 N d -1 501 -0.271232 48 N d -1 + 283 -0.235283 29 C d -1 297 0.235283 30 C d -1 + + Vector 685 Occ=0.000000D+00 E= 2.159658D+00 Symmetry=b1g + MO Center= 4.4D-09, 7.5D-09, 1.8D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.450794 39 C py 410 1.450794 40 C py + 456 -1.450794 45 C py 470 -1.450794 46 C py + 340 -1.042814 35 C py 354 -1.042814 36 C py + 512 1.042814 49 C py 526 1.042814 50 C py + 425 -0.952010 42 C px 439 0.952010 43 C px + + Vector 686 Occ=0.000000D+00 E= 2.166310D+00 Symmetry=b3u + MO Center= -1.8D-09, -7.4D-09, 3.7D-13, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.721534 37 N s 380 1.721534 38 N s + 482 -1.721534 47 N s 496 -1.721534 48 N s + 264 1.237286 28 N s 598 -1.237286 57 N s + 338 -1.180258 35 C s 352 -1.180258 36 C s + 510 1.180258 49 C s 524 1.180258 50 C s + + Vector 687 Occ=0.000000D+00 E= 2.173659D+00 Symmetry=b2u + MO Center= -1.7D-08, 2.2D-09, 3.8D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.421602 42 C s 438 -1.421602 43 C s + 395 -1.040331 39 C px 409 1.040331 40 C px + 455 1.040331 45 C px 469 -1.040331 46 C px + 366 -0.869446 37 N s 380 0.869446 38 N s + 482 -0.869446 47 N s 496 0.869446 48 N s + + Vector 688 Occ=0.000000D+00 E= 2.176951D+00 Symmetry=b1g + MO Center= 3.3D-08, 1.6D-09, 3.0D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.199993 37 N s 380 -1.199993 38 N s + 482 -1.199993 47 N s 496 1.199993 48 N s + 278 1.091326 29 C s 292 -1.091326 30 C s + 570 -1.091326 55 C s 584 1.091326 56 C s + 306 -1.053441 31 C s 320 1.053441 32 C s + + Vector 689 Occ=0.000000D+00 E= 2.184929D+00 Symmetry=b2u + MO Center= -2.5D-08, -7.7D-11, 1.5D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.478633 31 C s 320 1.478633 32 C s + 542 -1.478633 53 C s 556 1.478633 54 C s + 278 1.366883 29 C s 292 -1.366883 30 C s + 570 1.366883 55 C s 584 -1.366883 56 C s + 339 -1.318857 35 C px 353 1.318857 36 C px + + Vector 690 Occ=0.000000D+00 E= 2.185886D+00 Symmetry=b1g + MO Center= 1.6D-09, -6.0D-10, 5.8D-15, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.814172 31 C s 320 -0.814172 32 C s + 339 0.816584 35 C px 353 -0.816584 36 C px + 511 0.816584 49 C px 525 -0.816584 50 C px + 542 -0.814172 53 C s 556 0.814172 54 C s + 10 0.797964 3 C s 24 -0.797964 4 C s + + Vector 691 Occ=0.000000D+00 E= 2.187119D+00 Symmetry=b3u + MO Center= 4.5D-08, -2.6D-09, 4.1D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.033576 24 C px 247 1.033576 25 C px + 617 1.033576 60 C px 631 1.033576 61 C px + 176 0.834193 20 N s 190 0.834193 21 N s + 672 -0.834193 64 N s 686 -0.834193 65 N s + 178 -0.634925 20 N py 192 0.634925 21 N py + + Vector 692 Occ=0.000000D+00 E= 2.190650D+00 Symmetry=ag + MO Center= -4.7D-08, -2.6D-09, -1.7D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 0.956599 24 C px 247 0.956599 25 C px + 617 -0.956599 60 C px 631 -0.956599 61 C px + 176 0.929017 20 N s 190 0.929017 21 N s + 672 0.929017 64 N s 686 0.929017 65 N s + 178 -0.702275 20 N py 192 0.702275 21 N py + + Vector 693 Occ=0.000000D+00 E= 2.192089D+00 Symmetry=b3g + MO Center= 5.1D-08, -1.8D-10, -3.6D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.262846 28 N d -1 603 0.262846 57 N d -1 + 283 -0.234728 29 C d -1 297 -0.234728 30 C d -1 + 575 -0.234728 55 C d -1 589 -0.234728 56 C d -1 + 345 -0.185446 35 C d 1 359 0.185446 36 C d 1 + 429 -0.184714 42 C d -1 443 -0.184714 43 C d -1 + + Vector 694 Occ=0.000000D+00 E= 2.195793D+00 Symmetry=au + MO Center= -5.1D-08, -4.2D-10, -2.6D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.285850 28 N d -1 603 -0.285850 57 N d -1 + 343 0.238771 35 C d -1 357 0.238771 36 C d -1 + 515 -0.238771 49 C d -1 529 -0.238771 50 C d -1 + 283 -0.219323 29 C d -1 297 -0.219323 30 C d -1 + 575 0.219323 55 C d -1 589 0.219323 56 C d -1 + + Vector 695 Occ=0.000000D+00 E= 2.196908D+00 Symmetry=b1u + MO Center= -7.1D-10, -4.5D-10, 1.4D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 313 0.335796 31 C d 1 327 0.335796 32 C d 1 + 549 -0.335796 53 C d 1 563 -0.335796 54 C d 1 + 429 0.224296 42 C d -1 443 -0.224296 43 C d -1 + 373 -0.174768 37 N d 1 387 -0.174768 38 N d 1 + 489 0.174768 47 N d 1 503 0.174768 48 N d 1 + + Vector 696 Occ=0.000000D+00 E= 2.224891D+00 Symmetry=b1g + MO Center= -1.1D-10, 2.1D-09, 1.6D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 1.361001 20 N py 192 1.361001 21 N py + 233 -1.354436 24 C px 247 1.354436 25 C px + 617 -1.354436 60 C px 631 1.354436 61 C px + 674 -1.361001 64 N py 688 -1.361001 65 N py + 176 -0.985693 20 N s 190 0.985693 21 N s + + Vector 697 Occ=0.000000D+00 E= 2.224896D+00 Symmetry=b2u + MO Center= -9.2D-10, 2.5D-09, 2.2D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 -1.370480 24 C px 247 1.370480 25 C px + 617 1.370480 60 C px 631 -1.370480 61 C px + 178 1.351952 20 N py 192 1.351952 21 N py + 674 1.351952 64 N py 688 1.351952 65 N py + 176 -0.972064 20 N s 190 0.972064 21 N s + + Vector 698 Occ=0.000000D+00 E= 2.234024D+00 Symmetry=b3u + MO Center= 2.4D-07, -1.9D-09, 3.7D-13, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.803938 14 C px 131 0.803938 15 C px + 733 0.803938 70 C px 747 0.803938 71 C px + 339 -0.688108 35 C px 353 -0.688108 36 C px + 511 -0.688108 49 C px 525 -0.688108 50 C px + 232 0.648839 24 C s 246 0.648839 25 C s + + Vector 699 Occ=0.000000D+00 E= 2.237084D+00 Symmetry=ag + MO Center= -2.4D-07, -5.9D-10, 8.9D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.164367 42 C s 438 2.164367 43 C s + 306 -0.995857 31 C s 320 -0.995857 32 C s + 542 -0.995857 53 C s 556 -0.995857 54 C s + 264 -0.962122 28 N s 598 -0.962122 57 N s + 307 -0.945354 31 C px 321 -0.945354 32 C px + + Vector 700 Occ=0.000000D+00 E= 2.264975D+00 Symmetry=b2g + MO Center= 4.0D-08, -1.6D-08, 1.1D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.267283 14 C d -1 135 -0.267283 15 C d -1 + 737 -0.267283 70 C d -1 751 0.267283 71 C d -1 + 49 0.247970 7 C d 1 63 0.247970 8 C d 1 + 813 0.247970 77 C d 1 827 0.247970 78 C d 1 + 237 0.232689 24 C d -1 251 -0.232689 25 C d -1 + + Vector 701 Occ=0.000000D+00 E= 2.266629D+00 Symmetry=au + MO Center= 3.3D-08, 1.5D-08, 5.7D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 343 0.284288 35 C d -1 357 0.284288 36 C d -1 + 515 -0.284288 49 C d -1 529 -0.284288 50 C d -1 + 237 0.226491 24 C d -1 251 0.226491 25 C d -1 + 621 -0.226491 60 C d -1 635 -0.226491 61 C d -1 + 121 0.210946 14 C d -1 135 0.210946 15 C d -1 + + Vector 702 Occ=0.000000D+00 E= 2.268960D+00 Symmetry=b2u + MO Center= 9.6D-10, -2.4D-10, -9.3D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.601978 29 C s 292 -2.601978 30 C s + 570 2.601978 55 C s 584 -2.601978 56 C s + 306 -2.236175 31 C s 320 2.236175 32 C s + 542 -2.236175 53 C s 556 2.236175 54 C s + 340 -1.284569 35 C py 354 -1.284569 36 C py + + Vector 703 Occ=0.000000D+00 E= 2.273594D+00 Symmetry=b1g + MO Center= -1.8D-10, 1.9D-09, -1.5D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.235845 29 C s 292 -2.235845 30 C s + 570 -2.235845 55 C s 584 2.235845 56 C s + 306 -1.875320 31 C s 320 1.875320 32 C s + 542 1.875320 53 C s 556 -1.875320 54 C s + 44 1.091276 7 C py 58 1.091276 8 C py + + Vector 704 Occ=0.000000D+00 E= 2.274208D+00 Symmetry=b1u + MO Center= -3.9D-08, -7.7D-09, 5.5D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.280543 7 C d 1 63 0.280543 8 C d 1 + 813 -0.280543 77 C d 1 827 -0.280543 78 C d 1 + 121 0.256117 14 C d -1 135 -0.256117 15 C d -1 + 737 0.256117 70 C d -1 751 -0.256117 71 C d -1 + 237 0.193456 24 C d -1 251 -0.193456 25 C d -1 + + Vector 705 Occ=0.000000D+00 E= 2.277684D+00 Symmetry=b3g + MO Center= -3.2D-08, 7.5D-09, -1.2D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.247630 14 C d -1 135 0.247630 15 C d -1 + 237 0.248449 24 C d -1 251 0.248449 25 C d -1 + 621 0.248449 60 C d -1 635 0.248449 61 C d -1 + 737 0.247630 70 C d -1 751 0.247630 71 C d -1 + 343 0.236859 35 C d -1 357 0.236859 36 C d -1 + + Vector 706 Occ=0.000000D+00 E= 2.283222D+00 Symmetry=b3u + MO Center= 3.7D-10, -7.6D-11, 1.2D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.700811 31 C s 320 1.700811 32 C s + 542 -1.700811 53 C s 556 -1.700811 54 C s + 339 0.892686 35 C px 353 0.892686 36 C px + 511 0.892686 49 C px 525 0.892686 50 C px + 278 -0.813026 29 C s 292 -0.813026 30 C s + + Vector 707 Occ=0.000000D+00 E= 2.301745D+00 Symmetry=b3g + MO Center= 1.4D-08, -7.1D-11, 2.1D-14, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.389046 39 C d -1 413 0.389046 40 C d -1 + 459 0.389046 45 C d -1 473 0.389046 46 C d -1 + 343 0.294748 35 C d -1 357 0.294748 36 C d -1 + 515 0.294748 49 C d -1 529 0.294748 50 C d -1 + 269 0.153318 28 N d -1 603 0.153318 57 N d -1 + + Vector 708 Occ=0.000000D+00 E= 2.304533D+00 Symmetry=ag + MO Center= -2.6D-07, -4.4D-09, 5.7D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.792441 42 C s 438 1.792441 43 C s + 70 1.365586 9 C s 84 1.365586 10 C s + 778 1.365586 75 C s 792 1.365586 76 C s + 306 -1.153804 31 C s 320 -1.153804 32 C s + 542 -1.153804 53 C s 556 -1.153804 54 C s + + Vector 709 Occ=0.000000D+00 E= 2.306018D+00 Symmetry=b3u + MO Center= 2.7D-07, -6.7D-10, 2.4D-15, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.106733 9 C s 84 2.106733 10 C s + 778 -2.106733 75 C s 792 -2.106733 76 C s + 233 1.616313 24 C px 247 1.616313 25 C px + 617 1.616313 60 C px 631 1.616313 61 C px + 278 -1.565850 29 C s 292 -1.565850 30 C s + + Vector 710 Occ=0.000000D+00 E= 2.311844D+00 Symmetry=au + MO Center= -8.8D-09, -9.8D-10, -7.3D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.233927 20 N d 1 197 -0.233927 21 N d 1 + 679 0.233927 64 N d 1 693 -0.233927 65 N d 1 + 121 -0.205396 14 C d -1 135 -0.205396 15 C d -1 + 737 0.205396 70 C d -1 751 0.205396 71 C d -1 + 211 0.190092 22 C d 1 225 -0.190092 23 C d 1 + + Vector 711 Occ=0.000000D+00 E= 2.312881D+00 Symmetry=ag + MO Center= -6.9D-09, -7.4D-10, 1.7D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.508886 29 C s 292 2.508886 30 C s + 570 2.508886 55 C s 584 2.508886 56 C s + 70 -2.272801 9 C s 84 -2.272801 10 C s + 778 -2.272801 75 C s 792 -2.272801 76 C s + 306 -1.767430 31 C s 320 -1.767430 32 C s + + Vector 712 Occ=0.000000D+00 E= 2.317490D+00 Symmetry=b2g + MO Center= 7.4D-09, 3.9D-11, -3.4D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.323264 42 C d 1 445 0.323264 43 C d 1 + 49 0.259179 7 C d 1 63 0.259179 8 C d 1 + 813 0.259179 77 C d 1 827 0.259179 78 C d 1 + 313 0.222660 31 C d 1 327 0.222660 32 C d 1 + 549 0.222660 53 C d 1 563 0.222660 54 C d 1 + + Vector 713 Occ=0.000000D+00 E= 2.324354D+00 Symmetry=b3u + MO Center= 5.0D-10, 8.4D-10, 3.4D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.389668 29 C s 292 2.389668 30 C s + 570 -2.389668 55 C s 584 -2.389668 56 C s + 70 -1.944113 9 C s 84 -1.944113 10 C s + 778 1.944113 75 C s 792 1.944113 76 C s + 117 -1.418559 14 C px 131 -1.418559 15 C px + + Vector 714 Occ=0.000000D+00 E= 2.332605D+00 Symmetry=b3g + MO Center= 3.4D-09, -4.4D-09, -1.4D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.259847 20 N d 1 197 -0.259847 21 N d 1 + 679 -0.259847 64 N d 1 693 0.259847 65 N d 1 + 399 -0.247406 39 C d -1 413 -0.247406 40 C d -1 + 459 -0.247406 45 C d -1 473 -0.247406 46 C d -1 + 151 0.240538 16 C d 1 165 -0.240538 17 C d 1 + + Vector 715 Occ=0.000000D+00 E= 2.335588D+00 Symmetry=b1u + MO Center= 9.6D-08, 1.6D-10, -1.4D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.350253 7 C d 1 63 0.350253 8 C d 1 + 813 -0.350253 77 C d 1 827 -0.350253 78 C d 1 + 105 0.247226 11 N d 1 771 -0.247226 74 N d 1 + 237 -0.215902 24 C d -1 251 0.215902 25 C d -1 + 621 -0.215902 60 C d -1 635 0.215902 61 C d -1 + + Vector 716 Occ=0.000000D+00 E= 2.335877D+00 Symmetry=ag + MO Center= 5.4D-10, 2.7D-10, -1.1D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.474488 29 C s 292 1.474488 30 C s + 570 1.474488 55 C s 584 1.474488 56 C s + 308 1.180006 31 C py 322 -1.180006 32 C py + 544 1.180006 53 C py 558 -1.180006 54 C py + 264 -1.124275 28 N s 598 -1.124275 57 N s + + Vector 717 Occ=0.000000D+00 E= 2.339481D+00 Symmetry=b2g + MO Center= 6.5D-09, 8.2D-10, -4.1D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.227821 16 C d 1 165 0.227821 17 C d 1 + 711 0.227821 68 C d 1 725 0.227821 69 C d 1 + 271 0.219256 28 N d 1 605 0.219256 57 N d 1 + 49 -0.201344 7 C d 1 63 -0.201344 8 C d 1 + 813 -0.201344 77 C d 1 827 -0.201344 78 C d 1 + + Vector 718 Occ=0.000000D+00 E= 2.341454D+00 Symmetry=b1u + MO Center= 4.6D-08, 5.0D-09, -5.9D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.314546 22 C d 1 225 0.314546 23 C d 1 + 651 -0.314546 62 C d 1 665 -0.314546 63 C d 1 + 151 0.307350 16 C d 1 165 0.307350 17 C d 1 + 711 -0.307350 68 C d 1 725 -0.307350 69 C d 1 + 183 0.282765 20 N d 1 197 0.282765 21 N d 1 + + Vector 719 Occ=0.000000D+00 E= 2.342884D+00 Symmetry=b2g + MO Center= -1.6D-07, 3.9D-10, -1.9D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.265678 22 C d 1 225 0.265678 23 C d 1 + 651 0.265678 62 C d 1 665 0.265678 63 C d 1 + 105 0.226453 11 N d 1 771 0.226453 74 N d 1 + 151 0.220029 16 C d 1 165 0.220029 17 C d 1 + 711 0.220029 68 C d 1 725 0.220029 69 C d 1 + + Vector 720 Occ=0.000000D+00 E= 2.343948D+00 Symmetry=b2u + MO Center= -7.1D-12, 7.3D-10, 7.7D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.365967 9 C s 84 -2.365967 10 C s + 278 -2.360649 29 C s 292 2.360649 30 C s + 570 -2.360649 55 C s 584 2.360649 56 C s + 778 2.365967 75 C s 792 -2.365967 76 C s + 117 1.341347 14 C px 131 -1.341347 15 C px + + Vector 721 Occ=0.000000D+00 E= 2.344135D+00 Symmetry=b1g + MO Center= 1.1D-10, -1.3D-10, 1.8D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -2.668733 29 C s 292 2.668733 30 C s + 570 2.668733 55 C s 584 -2.668733 56 C s + 70 2.431492 9 C s 84 -2.431492 10 C s + 778 -2.431492 75 C s 792 2.431492 76 C s + 233 1.392694 24 C px 247 -1.392694 25 C px + + Vector 722 Occ=0.000000D+00 E= 2.355637D+00 Symmetry=b2u + MO Center= -2.9D-11, 3.3D-09, -4.0D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.306697 9 C s 84 -3.306697 10 C s + 778 3.306697 75 C s 792 -3.306697 76 C s + 44 2.235984 7 C py 58 2.235984 8 C py + 808 2.235984 77 C py 822 2.235984 78 C py + 72 1.332036 9 C py 86 1.332036 10 C py + + Vector 723 Occ=0.000000D+00 E= 2.357172D+00 Symmetry=b1g + MO Center= -1.8D-10, -3.9D-10, 2.9D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.338626 9 C s 84 -3.338626 10 C s + 778 -3.338626 75 C s 792 3.338626 76 C s + 44 2.216383 7 C py 58 2.216383 8 C py + 808 -2.216383 77 C py 822 -2.216383 78 C py + 339 1.388711 35 C px 353 -1.388711 36 C px + + Vector 724 Occ=0.000000D+00 E= 2.357815D+00 Symmetry=au + MO Center= 9.8D-10, -2.8D-10, -1.2D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.249153 16 C d 1 165 -0.249153 17 C d 1 + 711 0.249153 68 C d 1 725 -0.249153 69 C d 1 + 103 -0.215314 11 N d -1 769 0.215314 74 N d -1 + 211 0.189458 22 C d 1 225 -0.189458 23 C d 1 + 651 0.189458 62 C d 1 665 -0.189458 63 C d 1 + + Vector 725 Occ=0.000000D+00 E= 2.369292D+00 Symmetry=ag + MO Center= 9.8D-10, 2.1D-11, 1.5D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.683787 9 C s 84 1.683787 10 C s + 778 1.683787 75 C s 792 1.683787 76 C s + 278 1.663874 29 C s 292 1.663874 30 C s + 570 1.663874 55 C s 584 1.663874 56 C s + 71 1.173298 9 C px 85 1.173298 10 C px + + Vector 726 Occ=0.000000D+00 E= 2.369517D+00 Symmetry=b3u + MO Center= -6.1D-10, -1.5D-10, 1.9D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.679589 9 C s 84 1.679589 10 C s + 278 1.677349 29 C s 292 1.677349 30 C s + 570 -1.677349 55 C s 584 -1.677349 56 C s + 778 -1.679589 75 C s 792 -1.679589 76 C s + 71 1.171350 9 C px 85 1.171350 10 C px + + Vector 727 Occ=0.000000D+00 E= 2.376998D+00 Symmetry=b3g + MO Center= 1.0D-07, -3.9D-11, -5.5D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.403652 3 C d -1 29 0.403652 4 C d -1 + 843 0.403652 81 C d -1 857 0.403652 82 C d -1 + 103 0.338125 11 N d -1 769 0.338125 74 N d -1 + 47 0.209768 7 C d -1 61 0.209768 8 C d -1 + 811 0.209768 77 C d -1 825 0.209768 78 C d -1 + + Vector 728 Occ=0.000000D+00 E= 2.380695D+00 Symmetry=au + MO Center= -1.0D-07, -1.8D-10, -3.6D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.384202 3 C d -1 29 0.384202 4 C d -1 + 843 -0.384202 81 C d -1 857 -0.384202 82 C d -1 + 103 0.297896 11 N d -1 769 -0.297896 74 N d -1 + 211 0.228701 22 C d 1 225 -0.228701 23 C d 1 + 651 0.228701 62 C d 1 665 -0.228701 63 C d 1 + + Vector 729 Occ=0.000000D+00 E= 2.384325D+00 Symmetry=b3u + MO Center= -2.0D-10, 5.5D-11, 1.4D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.030462 9 C s 84 2.030462 10 C s + 778 -2.030462 75 C s 792 -2.030462 76 C s + 278 1.443332 29 C s 292 1.443332 30 C s + 570 -1.443332 55 C s 584 -1.443332 56 C s + 44 1.127894 7 C py 58 -1.127894 8 C py + + Vector 730 Occ=0.000000D+00 E= 2.384513D+00 Symmetry=ag + MO Center= 8.0D-12, 8.2D-12, 1.1D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.027331 9 C s 84 2.027331 10 C s + 778 2.027331 75 C s 792 2.027331 76 C s + 278 1.423592 29 C s 292 1.423592 30 C s + 570 1.423592 55 C s 584 1.423592 56 C s + 144 -1.138148 16 C s 158 -1.138148 17 C s + + Vector 731 Occ=0.000000D+00 E= 2.389083D+00 Symmetry=b2g + MO Center= 5.1D-09, 3.4D-10, -5.8D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 0.418612 37 N d 1 387 0.418612 38 N d 1 + 489 0.418612 47 N d 1 503 0.418612 48 N d 1 + 401 0.302846 39 C d 1 415 0.302846 40 C d 1 + 461 0.302846 45 C d 1 475 0.302846 46 C d 1 + 431 0.239322 42 C d 1 445 0.239322 43 C d 1 + + Vector 732 Occ=0.000000D+00 E= 2.394187D+00 Symmetry=b2u + MO Center= 5.8D-10, 5.7D-10, -1.1D-13, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.763792 29 C s 292 -3.763792 30 C s + 570 3.763792 55 C s 584 -3.763792 56 C s + 307 2.286504 31 C px 321 -2.286504 32 C px + 543 -2.286504 53 C px 557 2.286504 54 C px + 424 1.975354 42 C s 438 -1.975354 43 C s + + Vector 733 Occ=0.000000D+00 E= 2.395021D+00 Symmetry=b3g + MO Center= -9.9D-09, -2.8D-09, 1.6D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.261474 16 C d 1 165 -0.261474 17 C d 1 + 711 -0.261474 68 C d 1 725 0.261474 69 C d 1 + 211 0.224693 22 C d 1 225 -0.224693 23 C d 1 + 651 -0.224693 62 C d 1 665 0.224693 63 C d 1 + 311 -0.218842 31 C d -1 325 -0.218842 32 C d -1 + + Vector 734 Occ=0.000000D+00 E= 2.402443D+00 Symmetry=b1g + MO Center= -5.4D-11, -4.4D-11, 7.5D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.750844 29 C s 292 -2.750844 30 C s + 570 -2.750844 55 C s 584 2.750844 56 C s + 307 1.708088 31 C px 321 -1.708088 32 C px + 543 1.708088 53 C px 557 -1.708088 54 C px + 308 1.309822 31 C py 322 1.309822 32 C py + + Vector 735 Occ=0.000000D+00 E= 2.403735D+00 Symmetry=b2u + MO Center= 1.6D-10, -2.0D-10, 4.7D-13, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.325380 9 C s 84 -2.325380 10 C s + 778 2.325380 75 C s 792 -2.325380 76 C s + 44 1.307224 7 C py 58 1.307224 8 C py + 808 1.307224 77 C py 822 1.307224 78 C py + 117 1.263659 14 C px 131 -1.263659 15 C px + + Vector 736 Occ=0.000000D+00 E= 2.406681D+00 Symmetry=b1g + MO Center= 8.0D-10, 4.8D-10, 1.2D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.198561 9 C s 84 -3.198561 10 C s + 778 -3.198561 75 C s 792 3.198561 76 C s + 278 2.670326 29 C s 292 -2.670326 30 C s + 570 -2.670326 55 C s 584 2.670326 56 C s + 307 1.924295 31 C px 321 -1.924295 32 C px + + Vector 737 Occ=0.000000D+00 E= 2.408532D+00 Symmetry=b1u + MO Center= -1.2D-09, 2.6D-09, 2.9D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.307248 28 N d 1 605 -0.307248 57 N d 1 + 373 0.260756 37 N d 1 387 0.260756 38 N d 1 + 489 -0.260756 47 N d 1 503 -0.260756 48 N d 1 + 345 0.255379 35 C d 1 359 0.255379 36 C d 1 + 517 -0.255379 49 C d 1 531 -0.255379 50 C d 1 + + Vector 738 Occ=0.000000D+00 E= 2.428211D+00 Symmetry=b2u + MO Center= 5.2D-11, -1.9D-10, -1.9D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.697494 9 C s 84 -3.697494 10 C s + 778 3.697494 75 C s 792 -3.697494 76 C s + 424 -2.998542 42 C s 438 2.998542 43 C s + 10 -2.272456 3 C s 24 2.272456 4 C s + 838 -2.272456 81 C s 852 2.272456 82 C s + + Vector 739 Occ=0.000000D+00 E= 2.436802D+00 Symmetry=ag + MO Center= 1.6D-10, 1.6D-10, 3.1D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.847228 29 C s 292 2.847228 30 C s + 570 2.847228 55 C s 584 2.847228 56 C s + 70 -2.234618 9 C s 84 -2.234618 10 C s + 778 -2.234618 75 C s 792 -2.234618 76 C s + 204 -1.860443 22 C s 218 -1.860443 23 C s + + Vector 740 Occ=0.000000D+00 E= 2.437560D+00 Symmetry=b3u + MO Center= 1.3D-10, -1.7D-11, 6.6D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.872233 29 C s 292 2.872233 30 C s + 570 -2.872233 55 C s 584 -2.872233 56 C s + 70 -2.194921 9 C s 84 -2.194921 10 C s + 778 2.194921 75 C s 792 2.194921 76 C s + 204 -1.843100 22 C s 218 -1.843100 23 C s + + Vector 741 Occ=0.000000D+00 E= 2.441158D+00 Symmetry=b1g + MO Center= 3.8D-10, 9.6D-12, 8.3D-13, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.369237 9 C s 84 -3.369237 10 C s + 778 -3.369237 75 C s 792 3.369237 76 C s + 10 -2.034980 3 C s 24 2.034980 4 C s + 838 2.034980 81 C s 852 -2.034980 82 C s + 306 -2.010955 31 C s 320 2.010955 32 C s + + Vector 742 Occ=0.000000D+00 E= 2.445656D+00 Symmetry=b2g + MO Center= 8.5D-09, 4.0D-10, 2.0D-12, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.426521 42 C d 1 445 0.426521 43 C d 1 + 401 0.264572 39 C d 1 415 0.264572 40 C d 1 + 461 0.264572 45 C d 1 475 0.264572 46 C d 1 + 271 -0.246807 28 N d 1 605 -0.246807 57 N d 1 + 311 -0.195245 31 C d -1 325 0.195245 32 C d -1 + + Vector 743 Occ=0.000000D+00 E= 2.447403D+00 Symmetry=b1u + MO Center= -1.3D-08, 9.3D-12, 4.3D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 401 0.406704 39 C d 1 415 0.406704 40 C d 1 + 461 -0.406704 45 C d 1 475 -0.406704 46 C d 1 + 373 0.326402 37 N d 1 387 0.326402 38 N d 1 + 489 -0.326402 47 N d 1 503 -0.326402 48 N d 1 + 429 0.305221 42 C d -1 443 -0.305221 43 C d -1 + + Vector 744 Occ=0.000000D+00 E= 2.467744D+00 Symmetry=au + MO Center= 2.0D-08, -2.3D-10, -6.5D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.346783 28 N d -1 603 -0.346783 57 N d -1 + 239 0.218430 24 C d 1 253 -0.218430 25 C d 1 + 623 0.218430 60 C d 1 637 -0.218430 61 C d 1 + 311 0.182060 31 C d -1 325 0.182060 32 C d -1 + 547 -0.182060 53 C d -1 561 -0.182060 54 C d -1 + + Vector 745 Occ=0.000000D+00 E= 2.473826D+00 Symmetry=b2u + MO Center= 3.9D-11, 2.5D-10, 2.1D-12, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.513270 42 C s 438 -5.513270 43 C s + 396 3.489161 39 C py 410 3.489161 40 C py + 456 3.489161 45 C py 470 3.489161 46 C py + 306 -2.560695 31 C s 320 2.560695 32 C s + 542 -2.560695 53 C s 556 2.560695 54 C s + + Vector 746 Occ=0.000000D+00 E= 2.476077D+00 Symmetry=b3u + MO Center= -5.4D-10, 1.8D-11, -9.9D-13, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.867469 31 C s 320 1.867469 32 C s + 542 -1.867469 53 C s 556 -1.867469 54 C s + 204 1.295231 22 C s 218 1.295231 23 C s + 644 -1.295231 62 C s 658 -1.295231 63 C s + 338 -1.211311 35 C s 352 -1.211311 36 C s + + Vector 747 Occ=0.000000D+00 E= 2.477188D+00 Symmetry=b3g + MO Center= 1.4D-07, -2.7D-09, 3.1D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.358429 3 C d -1 29 0.358429 4 C d -1 + 843 0.358429 81 C d -1 857 0.358429 82 C d -1 + 123 0.215189 14 C d 1 137 -0.215189 15 C d 1 + 739 -0.215189 70 C d 1 753 0.215189 71 C d 1 + 47 -0.212902 7 C d -1 61 -0.212902 8 C d -1 + + Vector 748 Occ=0.000000D+00 E= 2.479130D+00 Symmetry=ag + MO Center= 1.2D-10, -5.7D-12, -3.4D-13, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.597320 31 C s 320 1.597320 32 C s + 542 1.597320 53 C s 556 1.597320 54 C s + 424 1.390564 42 C s 438 1.390564 43 C s + 204 1.139970 22 C s 218 1.139970 23 C s + 644 1.139970 62 C s 658 1.139970 63 C s + + Vector 749 Occ=0.000000D+00 E= 2.479616D+00 Symmetry=au + MO Center= -1.6D-07, -3.5D-11, -3.7D-15, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.328476 3 C d -1 29 0.328476 4 C d -1 + 843 -0.328476 81 C d -1 857 -0.328476 82 C d -1 + 47 -0.213532 7 C d -1 61 -0.213532 8 C d -1 + 811 0.213532 77 C d -1 825 0.213532 78 C d -1 + 17 -0.194818 3 C d 1 31 0.194818 4 C d 1 + + Vector 750 Occ=0.000000D+00 E= 2.493447D+00 Symmetry=b1u + MO Center= 2.1D-07, 3.3D-09, -1.3D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.298521 14 C d 1 137 0.298521 15 C d 1 + 739 -0.298521 70 C d 1 753 -0.298521 71 C d 1 + 105 0.288639 11 N d 1 771 -0.288639 74 N d 1 + 47 -0.251978 7 C d -1 61 0.251978 8 C d -1 + 811 -0.251978 77 C d -1 825 0.251978 78 C d -1 + + Vector 751 Occ=0.000000D+00 E= 2.495355D+00 Symmetry=b2g + MO Center= -2.1D-07, 6.4D-10, 2.3D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.303608 14 C d 1 137 0.303608 15 C d 1 + 739 0.303608 70 C d 1 753 0.303608 71 C d 1 + 105 0.295242 11 N d 1 771 0.295242 74 N d 1 + 47 -0.257884 7 C d -1 61 0.257884 8 C d -1 + 811 0.257884 77 C d -1 825 -0.257884 78 C d -1 + + Vector 752 Occ=0.000000D+00 E= 2.495994D+00 Symmetry=b2u + MO Center= 3.1D-11, -2.4D-10, 3.6D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.130826 9 C s 84 -4.130826 10 C s + 278 -4.135511 29 C s 292 4.135511 30 C s + 570 -4.135511 55 C s 584 4.135511 56 C s + 778 4.130826 75 C s 792 -4.130826 76 C s + 424 2.742929 42 C s 438 -2.742929 43 C s + + Vector 753 Occ=0.000000D+00 E= 2.501127D+00 Symmetry=b3g + MO Center= -3.9D-09, -2.0D-10, -9.4D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.362614 28 N d -1 603 0.362614 57 N d -1 + 239 0.242633 24 C d 1 253 -0.242633 25 C d 1 + 623 -0.242633 60 C d 1 637 0.242633 61 C d 1 + 313 0.222913 31 C d 1 327 -0.222913 32 C d 1 + 549 -0.222913 53 C d 1 563 0.222913 54 C d 1 + + Vector 754 Occ=0.000000D+00 E= 2.501875D+00 Symmetry=b1g + MO Center= -3.3D-09, -7.5D-09, 2.8D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -3.998939 29 C s 292 3.998939 30 C s + 570 3.998939 55 C s 584 -3.998939 56 C s + 70 3.928338 9 C s 84 -3.928338 10 C s + 778 -3.928338 75 C s 792 3.928338 76 C s + 204 2.823222 22 C s 218 -2.823222 23 C s + + Vector 755 Occ=0.000000D+00 E= 2.526969D+00 Symmetry=ag + MO Center= 3.0D-10, -1.7D-11, -1.2D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -0.937309 16 C s 158 -0.937309 17 C s + 704 -0.937309 68 C s 718 -0.937309 69 C s + 10 0.884131 3 C s 24 0.884131 4 C s + 838 0.884131 81 C s 852 0.884131 82 C s + 44 -0.879124 7 C py 58 0.879124 8 C py + + Vector 756 Occ=0.000000D+00 E= 2.528190D+00 Symmetry=b3u + MO Center= 4.1D-10, 7.5D-09, -1.3D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.039724 16 C s 158 -1.039724 17 C s + 704 1.039724 68 C s 718 1.039724 69 C s + 10 0.971024 3 C s 24 0.971024 4 C s + 838 -0.971024 81 C s 852 -0.971024 82 C s + 44 -0.906586 7 C py 58 0.906586 8 C py + + Vector 757 Occ=0.000000D+00 E= 2.541966D+00 Symmetry=b1u + MO Center= 4.9D-08, -1.2D-10, 1.8D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.284433 24 C d 1 253 0.284433 25 C d 1 + 623 -0.284433 60 C d 1 637 -0.284433 61 C d 1 + 345 -0.274194 35 C d 1 359 -0.274194 36 C d 1 + 517 0.274194 49 C d 1 531 0.274194 50 C d 1 + 371 -0.173530 37 N d -1 385 0.173530 38 N d -1 + + Vector 758 Occ=0.000000D+00 E= 2.546110D+00 Symmetry=ag + MO Center= -3.3D-11, -9.2D-11, -1.8D-11, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.735449 29 C s 292 1.735449 30 C s + 570 1.735449 55 C s 584 1.735449 56 C s + 424 -1.480950 42 C s 438 -1.480950 43 C s + 308 1.421746 31 C py 322 -1.421746 32 C py + 544 1.421746 53 C py 558 -1.421746 54 C py + + Vector 759 Occ=0.000000D+00 E= 2.550540D+00 Symmetry=b2g + MO Center= -4.9D-08, -1.4D-10, 1.9D-12, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 345 -0.284103 35 C d 1 359 -0.284103 36 C d 1 + 517 -0.284103 49 C d 1 531 -0.284103 50 C d 1 + 239 0.270697 24 C d 1 253 0.270697 25 C d 1 + 623 0.270697 60 C d 1 637 0.270697 61 C d 1 + 371 -0.196667 37 N d -1 385 0.196667 38 N d -1 + + Vector 760 Occ=0.000000D+00 E= 2.562914D+00 Symmetry=b1g + MO Center= -1.6D-10, -4.3D-11, 2.7D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.465685 3 C s 24 -1.465685 4 C s + 838 -1.465685 81 C s 852 1.465685 82 C s + 395 -1.401508 39 C px 409 1.401508 40 C px + 455 -1.401508 45 C px 469 1.401508 46 C px + 43 1.285416 7 C px 57 -1.285416 8 C px + + Vector 761 Occ=0.000000D+00 E= 2.566843D+00 Symmetry=b2u + MO Center= 7.5D-09, -4.4D-11, 5.1D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.277982 35 C px 353 -2.277982 36 C px + 511 -2.277982 49 C px 525 2.277982 50 C px + 424 -2.157329 42 C s 438 2.157329 43 C s + 307 1.854832 31 C px 321 -1.854832 32 C px + 543 -1.854832 53 C px 557 1.854832 54 C px + + Vector 762 Occ=0.000000D+00 E= 2.566869D+00 Symmetry=au + MO Center= 3.3D-08, -1.0D-09, 1.1D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.222013 7 C d 1 63 -0.222013 8 C d 1 + 813 0.222013 77 C d 1 827 -0.222013 78 C d 1 + 237 -0.198507 24 C d -1 251 -0.198507 25 C d -1 + 621 0.198507 60 C d -1 635 0.198507 61 C d -1 + 121 0.195575 14 C d -1 135 0.195575 15 C d -1 + + Vector 763 Occ=0.000000D+00 E= 2.570476D+00 Symmetry=b3u + MO Center= -1.3D-10, -1.8D-10, -2.7D-12, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -1.980329 29 C s 292 -1.980329 30 C s + 570 1.980329 55 C s 584 1.980329 56 C s + 264 1.890485 28 N s 598 -1.890485 57 N s + 308 -1.766286 31 C py 322 1.766286 32 C py + 544 1.766286 53 C py 558 -1.766286 54 C py + + Vector 764 Occ=0.000000D+00 E= 2.577291D+00 Symmetry=b3g + MO Center= -3.3D-08, -1.1D-09, 9.1D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.254572 7 C d 1 63 -0.254572 8 C d 1 + 813 -0.254572 77 C d 1 827 0.254572 78 C d 1 + 17 0.199894 3 C d 1 31 -0.199894 4 C d 1 + 845 -0.199894 81 C d 1 859 0.199894 82 C d 1 + 103 -0.190318 11 N d -1 769 -0.190318 74 N d -1 + + Vector 765 Occ=0.000000D+00 E= 2.581764D+00 Symmetry=b1g + MO Center= -6.5D-11, -3.3D-12, -7.5D-14, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 2.801927 37 N s 380 -2.801927 38 N s + 482 -2.801927 47 N s 496 2.801927 48 N s + 396 2.392149 39 C py 410 2.392149 40 C py + 456 -2.392149 45 C py 470 -2.392149 46 C py + 395 2.346797 39 C px 409 -2.346797 40 C px + + Vector 766 Occ=0.000000D+00 E= 2.594137D+00 Symmetry=b2u + MO Center= -1.4D-09, -5.3D-11, -8.1D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.152426 42 C s 438 -2.152426 43 C s + 339 -1.857146 35 C px 353 1.857146 36 C px + 511 1.857146 49 C px 525 -1.857146 50 C px + 395 -1.794305 39 C px 409 1.794305 40 C px + 455 1.794305 45 C px 469 -1.794305 46 C px + + Vector 767 Occ=0.000000D+00 E= 2.608083D+00 Symmetry=b1g + MO Center= -5.8D-11, -2.0D-10, -8.9D-13, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.853759 35 C px 353 -2.853759 36 C px + 511 2.853759 49 C px 525 -2.853759 50 C px + 366 -2.497401 37 N s 380 2.497401 38 N s + 482 2.497401 47 N s 496 -2.497401 48 N s + 307 2.308341 31 C px 321 -2.308341 32 C px + + Vector 768 Occ=0.000000D+00 E= 2.612485D+00 Symmetry=b2u + MO Center= -2.8D-09, 1.2D-11, 6.5D-14, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 3.705727 39 C s 408 -3.705727 40 C s + 454 3.705727 45 C s 468 -3.705727 46 C s + 424 -3.526341 42 C s 438 3.526341 43 C s + 366 3.372030 37 N s 380 -3.372030 38 N s + 482 3.372030 47 N s 496 -3.372030 48 N s + + Vector 769 Occ=0.000000D+00 E= 2.613195D+00 Symmetry=b1u + MO Center= -3.8D-11, 9.0D-10, 2.7D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.284939 14 C d -1 135 -0.284939 15 C d -1 + 737 0.284939 70 C d -1 751 -0.284939 71 C d -1 + 237 -0.279008 24 C d -1 251 0.279008 25 C d -1 + 621 -0.279008 60 C d -1 635 0.279008 61 C d -1 + 183 -0.232836 20 N d 1 197 -0.232836 21 N d 1 + + Vector 770 Occ=0.000000D+00 E= 2.613245D+00 Symmetry=b2g + MO Center= -2.3D-12, 8.2D-10, -1.6D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.285212 14 C d -1 135 -0.285212 15 C d -1 + 737 -0.285212 70 C d -1 751 0.285212 71 C d -1 + 237 -0.278429 24 C d -1 251 0.278429 25 C d -1 + 621 0.278429 60 C d -1 635 -0.278429 61 C d -1 + 183 -0.233610 20 N d 1 197 -0.233610 21 N d 1 + + Vector 771 Occ=0.000000D+00 E= 2.623818D+00 Symmetry=au + MO Center= 1.1D-08, -1.6D-10, -2.7D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.244479 7 C d 1 63 -0.244479 8 C d 1 + 813 0.244479 77 C d 1 827 -0.244479 78 C d 1 + 345 -0.231078 35 C d 1 359 0.231078 36 C d 1 + 517 -0.231078 49 C d 1 531 0.231078 50 C d 1 + 399 -0.216814 39 C d -1 413 -0.216814 40 C d -1 + + Vector 772 Occ=0.000000D+00 E= 2.641771D+00 Symmetry=ag + MO Center= 7.5D-11, 6.1D-12, 1.2D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.587497 9 C s 84 2.587497 10 C s + 778 2.587497 75 C s 792 2.587497 76 C s + 98 -2.254939 11 N s 764 -2.254939 74 N s + 176 -1.522681 20 N s 190 -1.522681 21 N s + 672 -1.522681 64 N s 686 -1.522681 65 N s + + Vector 773 Occ=0.000000D+00 E= 2.643003D+00 Symmetry=b3u + MO Center= 2.7D-11, -1.3D-11, 8.2D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.400556 9 C s 84 2.400556 10 C s + 778 -2.400556 75 C s 792 -2.400556 76 C s + 98 -2.041768 11 N s 764 2.041768 74 N s + 176 -1.555131 20 N s 190 -1.555131 21 N s + 672 1.555131 64 N s 686 1.555131 65 N s + + Vector 774 Occ=0.000000D+00 E= 2.643008D+00 Symmetry=b3g + MO Center= -1.2D-08, -3.8D-11, 4.0D-15, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.265833 7 C d 1 63 -0.265833 8 C d 1 + 813 -0.265833 77 C d 1 827 0.265833 78 C d 1 + 103 -0.236758 11 N d -1 769 -0.236758 74 N d -1 + 121 -0.196972 14 C d -1 135 -0.196972 15 C d -1 + 737 -0.196972 70 C d -1 751 -0.196972 71 C d -1 + + Vector 775 Occ=0.000000D+00 E= 2.646925D+00 Symmetry=au + MO Center= 3.1D-09, 7.3D-11, 7.7D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.395198 42 C d 1 445 -0.395198 43 C d 1 + 401 0.328417 39 C d 1 415 -0.328417 40 C d 1 + 461 0.328417 45 C d 1 475 -0.328417 46 C d 1 + 373 0.220889 37 N d 1 387 -0.220889 38 N d 1 + 489 0.220889 47 N d 1 503 -0.220889 48 N d 1 + + Vector 776 Occ=0.000000D+00 E= 2.662669D+00 Symmetry=au + MO Center= 1.1D-08, -3.5D-10, 4.9D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.247564 20 N d 1 197 -0.247564 21 N d 1 + 679 0.247564 64 N d 1 693 -0.247564 65 N d 1 + 121 -0.201905 14 C d -1 135 -0.201905 15 C d -1 + 737 0.201905 70 C d -1 751 0.201905 71 C d -1 + 237 0.195209 24 C d -1 251 0.195209 25 C d -1 + + Vector 777 Occ=0.000000D+00 E= 2.674212D+00 Symmetry=b1g + MO Center= 1.2D-11, -1.3D-12, -4.1D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.474531 3 C s 24 -2.474531 4 C s + 838 -2.474531 81 C s 852 2.474531 82 C s + 70 -2.258502 9 C s 84 2.258502 10 C s + 778 2.258502 75 C s 792 -2.258502 76 C s + 176 1.893298 20 N s 190 -1.893298 21 N s + + Vector 778 Occ=0.000000D+00 E= 2.674586D+00 Symmetry=b2u + MO Center= 3.6D-10, 3.8D-11, -3.8D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.531705 3 C s 24 -2.531705 4 C s + 838 2.531705 81 C s 852 -2.531705 82 C s + 70 -2.355770 9 C s 84 2.355770 10 C s + 778 -2.355770 75 C s 792 2.355770 76 C s + 176 1.758929 20 N s 190 -1.758929 21 N s + + Vector 779 Occ=0.000000D+00 E= 2.682929D+00 Symmetry=b3u + MO Center= 1.4D-10, 4.1D-10, -2.6D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -2.360805 22 C s 218 -2.360805 23 C s + 644 2.360805 62 C s 658 2.360805 63 C s + 144 2.205809 16 C s 158 2.205809 17 C s + 704 -2.205809 68 C s 718 -2.205809 69 C s + 264 -2.104856 28 N s 598 2.104856 57 N s + + Vector 780 Occ=0.000000D+00 E= 2.685088D+00 Symmetry=b3g + MO Center= -8.5D-09, -9.2D-10, 8.0D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.266724 24 C d 1 253 -0.266724 25 C d 1 + 623 -0.266724 60 C d 1 637 0.266724 61 C d 1 + 401 -0.237997 39 C d 1 415 0.237997 40 C d 1 + 461 0.237997 45 C d 1 475 -0.237997 46 C d 1 + 283 -0.204000 29 C d -1 297 -0.204000 30 C d -1 + + Vector 781 Occ=0.000000D+00 E= 2.686691D+00 Symmetry=ag + MO Center= -2.4D-11, 3.1D-11, -3.3D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.519092 28 N s 598 2.519092 57 N s + 204 2.371916 22 C s 218 2.371916 23 C s + 644 2.371916 62 C s 658 2.371916 63 C s + 144 -2.211269 16 C s 158 -2.211269 17 C s + 704 -2.211269 68 C s 718 -2.211269 69 C s + + Vector 782 Occ=0.000000D+00 E= 2.686733D+00 Symmetry=b1g + MO Center= 3.2D-11, 1.3D-10, -9.3D-13, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.287284 29 C s 292 -3.287284 30 C s + 570 -3.287284 55 C s 584 3.287284 56 C s + 340 -2.549266 35 C py 354 -2.549266 36 C py + 512 2.549266 49 C py 526 2.549266 50 C py + 144 2.260871 16 C s 158 -2.260871 17 C s + + Vector 783 Occ=0.000000D+00 E= 2.687539D+00 Symmetry=b2u + MO Center= 4.9D-11, -8.4D-13, -7.8D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.478652 42 C s 438 -4.478652 43 C s + 366 -3.575763 37 N s 380 3.575763 38 N s + 482 -3.575763 47 N s 496 3.575763 48 N s + 340 -3.532352 35 C py 354 -3.532352 36 C py + 512 -3.532352 49 C py 526 -3.532352 50 C py + + Vector 784 Occ=0.000000D+00 E= 2.702347D+00 Symmetry=b3g + MO Center= 1.4D-08, -1.5D-10, 1.0D-13, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 345 0.318141 35 C d 1 359 -0.318141 36 C d 1 + 517 -0.318141 49 C d 1 531 0.318141 50 C d 1 + 269 0.316146 28 N d -1 603 0.316146 57 N d -1 + 313 0.294584 31 C d 1 327 -0.294584 32 C d 1 + 549 -0.294584 53 C d 1 563 0.294584 54 C d 1 + + Vector 785 Occ=0.000000D+00 E= 2.716080D+00 Symmetry=au + MO Center= -2.0D-08, -2.0D-09, 1.9D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.254369 11 N d -1 769 -0.254369 74 N d -1 + 269 -0.227294 28 N d -1 603 0.227294 57 N d -1 + 431 0.218169 42 C d 1 445 -0.218169 43 C d 1 + 47 0.206846 7 C d -1 61 0.206846 8 C d -1 + 811 -0.206846 77 C d -1 825 -0.206846 78 C d -1 + + Vector 786 Occ=0.000000D+00 E= 2.731335D+00 Symmetry=b2u + MO Center= -5.7D-11, -1.5D-10, -6.9D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.124054 29 C s 292 -3.124054 30 C s + 570 3.124054 55 C s 584 -3.124054 56 C s + 394 2.085465 39 C s 408 -2.085465 40 C s + 454 2.085465 45 C s 468 -2.085465 46 C s + 233 -2.016897 24 C px 247 2.016897 25 C px + + Vector 787 Occ=0.000000D+00 E= 2.732333D+00 Symmetry=b3g + MO Center= 5.9D-08, -4.9D-09, 6.4D-15, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.307596 11 N d -1 769 0.307596 74 N d -1 + 123 0.293227 14 C d 1 137 -0.293227 15 C d 1 + 739 -0.293227 70 C d 1 753 0.293227 71 C d 1 + 47 0.256978 7 C d -1 61 0.256978 8 C d -1 + 811 0.256978 77 C d -1 825 0.256978 78 C d -1 + + Vector 788 Occ=0.000000D+00 E= 2.738250D+00 Symmetry=au + MO Center= -6.0D-08, 3.0D-11, -8.3D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.235997 14 C d 1 137 -0.235997 15 C d 1 + 739 0.235997 70 C d 1 753 -0.235997 71 C d 1 + 103 0.233560 11 N d -1 769 -0.233560 74 N d -1 + 269 0.226636 28 N d -1 603 -0.226636 57 N d -1 + 239 -0.212178 24 C d 1 253 0.212178 25 C d 1 + + Vector 789 Occ=0.000000D+00 E= 2.738273D+00 Symmetry=ag + MO Center= -7.8D-11, -7.0D-12, -2.3D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.781105 29 C s 292 1.781105 30 C s + 570 1.781105 55 C s 584 1.781105 56 C s + 306 -1.606416 31 C s 320 -1.606416 32 C s + 542 -1.606416 53 C s 556 -1.606416 54 C s + 366 1.290910 37 N s 380 1.290910 38 N s + + Vector 790 Occ=0.000000D+00 E= 2.745334D+00 Symmetry=b1u + MO Center= -4.9D-11, 4.0D-09, -2.0D-14, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.324264 7 C d -1 61 -0.324264 8 C d -1 + 811 0.324264 77 C d -1 825 -0.324264 78 C d -1 + 105 -0.288488 11 N d 1 771 0.288488 74 N d 1 + 123 0.247856 14 C d 1 137 0.247856 15 C d 1 + 739 -0.247856 70 C d 1 753 -0.247856 71 C d 1 + + Vector 791 Occ=0.000000D+00 E= 2.745492D+00 Symmetry=b2g + MO Center= -4.5D-11, 2.4D-09, -1.4D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.327251 7 C d -1 61 -0.327251 8 C d -1 + 811 -0.327251 77 C d -1 825 0.327251 78 C d -1 + 105 -0.291095 11 N d 1 771 -0.291095 74 N d 1 + 123 0.250884 14 C d 1 137 0.250884 15 C d 1 + 739 0.250884 70 C d 1 753 0.250884 71 C d 1 + + Vector 792 Occ=0.000000D+00 E= 2.758545D+00 Symmetry=b1u + MO Center= -4.4D-11, 2.1D-09, 2.9D-15, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 311 0.321936 31 C d -1 325 -0.321936 32 C d -1 + 547 0.321936 53 C d -1 561 -0.321936 54 C d -1 + 239 -0.265641 24 C d 1 253 -0.265641 25 C d 1 + 623 0.265641 60 C d 1 637 0.265641 61 C d 1 + 271 0.263082 28 N d 1 605 -0.263082 57 N d 1 + + Vector 793 Occ=0.000000D+00 E= 2.758855D+00 Symmetry=b2g + MO Center= -3.7D-11, 1.6D-10, 5.0D-14, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 311 0.324982 31 C d -1 325 -0.324982 32 C d -1 + 547 -0.324982 53 C d -1 561 0.324982 54 C d -1 + 239 -0.266567 24 C d 1 253 -0.266567 25 C d 1 + 271 0.265461 28 N d 1 605 0.265461 57 N d 1 + 623 -0.266567 60 C d 1 637 -0.266567 61 C d 1 + + Vector 794 Occ=0.000000D+00 E= 2.768257D+00 Symmetry=ag + MO Center= -1.3D-10, 1.7D-11, -6.5D-13, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.590868 42 C s 438 2.590868 43 C s + 366 -2.336004 37 N s 380 -2.336004 38 N s + 482 -2.336004 47 N s 496 -2.336004 48 N s + 264 -2.238287 28 N s 598 -2.238287 57 N s + 338 1.586973 35 C s 352 1.586973 36 C s + + Vector 795 Occ=0.000000D+00 E= 2.769049D+00 Symmetry=b3u + MO Center= -1.6D-11, -1.8D-10, 1.2D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 3.084486 37 N s 380 3.084486 38 N s + 482 -3.084486 47 N s 496 -3.084486 48 N s + 264 2.135360 28 N s 598 -2.135360 57 N s + 394 -1.676434 39 C s 408 -1.676434 40 C s + 454 1.676434 45 C s 468 1.676434 46 C s + + Vector 796 Occ=0.000000D+00 E= 2.784247D+00 Symmetry=b1g + MO Center= -2.8D-11, -2.2D-11, -5.9D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.445963 39 C py 410 4.445963 40 C py + 456 -4.445963 45 C py 470 -4.445963 46 C py + 366 3.359961 37 N s 380 -3.359961 38 N s + 482 -3.359961 47 N s 496 3.359961 48 N s + 339 -3.051149 35 C px 353 3.051149 36 C px + + Vector 797 Occ=0.000000D+00 E= 2.828610D+00 Symmetry=ag + MO Center= 7.2D-12, -4.6D-11, -4.9D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.198820 11 N s 764 3.198820 74 N s + 176 -2.734320 20 N s 190 -2.734320 21 N s + 672 -2.734320 64 N s 686 -2.734320 65 N s + 264 2.141478 28 N s 598 2.141478 57 N s + 424 1.324488 42 C s 438 1.324488 43 C s + + Vector 798 Occ=0.000000D+00 E= 2.830651D+00 Symmetry=b3u + MO Center= -7.3D-09, -5.4D-09, -3.6D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.138689 11 N s 764 -3.138689 74 N s + 176 -2.796924 20 N s 190 -2.796924 21 N s + 672 2.796924 64 N s 686 2.796924 65 N s + 264 1.690117 28 N s 598 -1.690117 57 N s + 366 -1.490941 37 N s 380 -1.490941 38 N s + + Vector 799 Occ=0.000000D+00 E= 2.830914D+00 Symmetry=b3g + MO Center= 5.3D-09, 5.6D-12, 1.8D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 0.378624 37 N d 1 387 -0.378624 38 N d 1 + 489 -0.378624 47 N d 1 503 0.378624 48 N d 1 + 343 0.346262 35 C d -1 357 0.346262 36 C d -1 + 515 0.346262 49 C d -1 529 0.346262 50 C d -1 + 345 0.266215 35 C d 1 359 -0.266215 36 C d 1 + + Vector 800 Occ=0.000000D+00 E= 2.834882D+00 Symmetry=b1g + MO Center= -2.2D-11, 1.2D-09, 2.1D-13, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.646141 35 C s 352 -3.646141 36 C s + 510 -3.646141 49 C s 524 3.646141 50 C s + 340 2.667170 35 C py 354 2.667170 36 C py + 512 -2.667170 49 C py 526 -2.667170 50 C py + 278 -1.587544 29 C s 292 1.587544 30 C s + + Vector 801 Occ=0.000000D+00 E= 2.847471D+00 Symmetry=b3u + MO Center= -1.1D-12, 5.4D-12, -3.8D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.733995 16 C s 158 2.733995 17 C s + 704 -2.733995 68 C s 718 -2.733995 69 C s + 204 -2.520781 22 C s 218 -2.520781 23 C s + 644 2.520781 62 C s 658 2.520781 63 C s + 264 2.012353 28 N s 598 -2.012353 57 N s + + Vector 802 Occ=0.000000D+00 E= 2.850056D+00 Symmetry=ag + MO Center= 8.2D-09, 2.6D-12, -8.5D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.821612 16 C s 158 2.821612 17 C s + 704 2.821612 68 C s 718 2.821612 69 C s + 204 -2.780299 22 C s 218 -2.780299 23 C s + 644 -2.780299 62 C s 658 -2.780299 63 C s + 98 -2.096126 11 N s 764 -2.096127 74 N s + + Vector 803 Occ=0.000000D+00 E= 2.857394D+00 Symmetry=au + MO Center= -5.9D-09, 8.7D-12, 4.7D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 -0.341896 39 C d -1 413 -0.341896 40 C d -1 + 459 0.341896 45 C d -1 473 0.341896 46 C d -1 + 373 0.328758 37 N d 1 387 -0.328758 38 N d 1 + 489 0.328758 47 N d 1 503 -0.328758 48 N d 1 + 343 0.291576 35 C d -1 357 0.291576 36 C d -1 + + Vector 804 Occ=0.000000D+00 E= 2.857580D+00 Symmetry=b3u + MO Center= -4.9D-11, -5.9D-11, -6.5D-14, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.546212 31 C s 320 1.546212 32 C s + 542 -1.546212 53 C s 556 -1.546212 54 C s + 204 1.521813 22 C s 218 1.521813 23 C s + 644 -1.521813 62 C s 658 -1.521813 63 C s + 98 1.384704 11 N s 764 -1.384704 74 N s + + Vector 805 Occ=0.000000D+00 E= 2.865719D+00 Symmetry=b2u + MO Center= -9.3D-11, 3.8D-11, -4.4D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.958057 3 C s 24 -3.958057 4 C s + 838 3.958057 81 C s 852 -3.958057 82 C s + 338 2.454336 35 C s 352 -2.454336 36 C s + 510 2.454336 49 C s 524 -2.454336 50 C s + 116 2.083924 14 C s 130 -2.083924 15 C s + + Vector 806 Occ=0.000000D+00 E= 2.868465D+00 Symmetry=b1g + MO Center= 6.6D-11, 3.5D-09, -6.8D-14, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.967935 3 C s 24 -3.967935 4 C s + 838 -3.967935 81 C s 852 3.967935 82 C s + 338 2.210571 35 C s 352 -2.210571 36 C s + 510 -2.210571 49 C s 524 2.210571 50 C s + 116 2.078778 14 C s 130 -2.078778 15 C s + + Vector 807 Occ=0.000000D+00 E= 2.881780D+00 Symmetry=ag + MO Center= -1.0D-10, 1.7D-08, 3.1D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.613377 22 C s 218 1.613377 23 C s + 644 1.613377 62 C s 658 1.613377 63 C s + 144 -1.157759 16 C s 158 -1.157759 17 C s + 704 -1.157759 68 C s 718 -1.157759 69 C s + 232 -1.019844 24 C s 246 -1.019844 25 C s + + Vector 808 Occ=0.000000D+00 E= 2.885389D+00 Symmetry=b3u + MO Center= -1.2D-08, -2.2D-11, 1.1D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.909327 22 C s 218 -1.909327 23 C s + 644 1.909327 62 C s 658 1.909327 63 C s + 144 1.790241 16 C s 158 1.790241 17 C s + 704 -1.790241 68 C s 718 -1.790241 69 C s + 145 0.776895 16 C px 159 0.776895 17 C px + + Vector 809 Occ=0.000000D+00 E= 2.885864D+00 Symmetry=b2u + MO Center= -1.5D-07, -2.0D-08, 1.9D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.636691 16 C s 158 -2.636691 17 C s + 704 2.636691 68 C s 718 -2.636691 69 C s + 204 -2.513122 22 C s 218 2.513122 23 C s + 644 -2.513122 62 C s 658 2.513122 63 C s + 338 -2.085735 35 C s 352 2.085735 36 C s + + Vector 810 Occ=0.000000D+00 E= 2.893634D+00 Symmetry=ag + MO Center= -6.6D-09, 1.1D-09, 9.3D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.014211 16 C s 158 2.014211 17 C s + 704 2.014211 68 C s 718 2.014211 69 C s + 204 -1.591314 22 C s 218 -1.591314 23 C s + 644 -1.591314 62 C s 658 -1.591314 63 C s + 278 1.506848 29 C s 292 1.506848 30 C s + + Vector 811 Occ=0.000000D+00 E= 2.894966D+00 Symmetry=b1g + MO Center= 1.4D-07, 5.7D-10, 2.1D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.448542 16 C s 158 -2.448542 17 C s + 704 -2.448542 68 C s 718 2.448542 69 C s + 204 -2.223003 22 C s 218 2.223003 23 C s + 644 2.223003 62 C s 658 -2.223003 63 C s + 278 2.036493 29 C s 292 -2.036493 30 C s + + Vector 812 Occ=0.000000D+00 E= 2.907248D+00 Symmetry=b3u + MO Center= 2.4D-08, -3.8D-09, 1.0D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.142830 29 C s 292 2.142830 30 C s + 570 -2.142830 55 C s 584 -2.142830 56 C s + 306 -1.813865 31 C s 320 -1.813865 32 C s + 542 1.813865 53 C s 556 1.813865 54 C s + 144 1.478882 16 C s 158 1.478882 17 C s + + Vector 813 Occ=0.000000D+00 E= 2.917370D+00 Symmetry=b1g + MO Center= 3.8D-09, 4.9D-09, 1.4D-14, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.872482 39 C s 408 -2.872482 40 C s + 454 -2.872482 45 C s 468 2.872482 46 C s + 396 2.338180 39 C py 410 2.338180 40 C py + 456 -2.338180 45 C py 470 -2.338180 46 C py + 10 -1.991064 3 C s 24 1.991064 4 C s + + Vector 814 Occ=0.000000D+00 E= 2.925897D+00 Symmetry=ag + MO Center= -1.2D-09, -6.6D-11, -1.5D-12, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 6.301777 42 C s 438 6.301777 43 C s + 394 -3.874015 39 C s 408 -3.874015 40 C s + 454 -3.874015 45 C s 468 -3.874015 46 C s + 426 2.464368 42 C py 440 -2.464368 43 C py + 395 -1.738483 39 C px 409 -1.738483 40 C px + + Vector 815 Occ=0.000000D+00 E= 2.928184D+00 Symmetry=b2u + MO Center= 2.6D-11, 2.0D-09, -5.4D-15, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.151158 3 C s 24 -3.151158 4 C s + 838 3.151158 81 C s 852 -3.151158 82 C s + 42 -2.487809 7 C s 56 2.487809 8 C s + 806 -2.487809 77 C s 820 2.487809 78 C s + 204 1.837397 22 C s 218 -1.837397 23 C s + + Vector 816 Occ=0.000000D+00 E= 2.941036D+00 Symmetry=b2u + MO Center= 7.4D-11, 1.7D-10, 1.3D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.708446 31 C s 320 -2.708446 32 C s + 542 2.708446 53 C s 556 -2.708446 54 C s + 424 -2.685440 42 C s 438 2.685440 43 C s + 338 -2.415196 35 C s 352 2.415196 36 C s + 510 -2.415196 49 C s 524 2.415196 50 C s + + Vector 817 Occ=0.000000D+00 E= 2.943440D+00 Symmetry=b1g + MO Center= 2.1D-10, -6.2D-10, -4.1D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.983100 3 C s 24 -2.983100 4 C s + 838 -2.983100 81 C s 852 2.983100 82 C s + 42 -2.853778 7 C s 56 2.853778 8 C s + 806 2.853778 77 C s 820 -2.853778 78 C s + 232 -2.079640 24 C s 246 2.079640 25 C s + + Vector 818 Occ=0.000000D+00 E= 2.945864D+00 Symmetry=b3u + MO Center= 7.9D-10, -2.5D-11, 1.1D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.063076 9 C s 84 3.063076 10 C s + 778 -3.063076 75 C s 792 -3.063076 76 C s + 42 -2.613148 7 C s 56 -2.613148 8 C s + 806 2.613148 77 C s 820 2.613148 78 C s + 116 -2.471586 14 C s 130 -2.471586 15 C s + + Vector 819 Occ=0.000000D+00 E= 2.946036D+00 Symmetry=ag + MO Center= -7.5D-09, -2.5D-10, 6.1D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.084300 9 C s 84 3.084300 10 C s + 778 3.084300 75 C s 792 3.084300 76 C s + 42 -2.694650 7 C s 56 -2.694650 8 C s + 806 -2.694650 77 C s 820 -2.694650 78 C s + 116 -2.370921 14 C s 130 -2.370921 15 C s + + Vector 820 Occ=0.000000D+00 E= 2.946384D+00 Symmetry=b1g + MO Center= 2.7D-10, 6.1D-11, -2.1D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.367789 35 C s 352 1.367789 36 C s + 510 1.367789 49 C s 524 -1.367789 50 C s + 306 1.299795 31 C s 320 -1.299795 32 C s + 542 -1.299795 53 C s 556 1.299795 54 C s + 100 1.233313 11 N py 766 -1.233313 74 N py + + Vector 821 Occ=0.000000D+00 E= 2.951081D+00 Symmetry=b2u + MO Center= 1.4D-11, -5.1D-10, 1.2D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.496360 42 C s 438 -3.496360 43 C s + 338 2.905312 35 C s 352 -2.905312 36 C s + 510 2.905312 49 C s 524 -2.905312 50 C s + 306 -2.235634 31 C s 320 2.235634 32 C s + 394 -2.241330 39 C s 408 2.241330 40 C s + + Vector 822 Occ=0.000000D+00 E= 2.975815D+00 Symmetry=b2u + MO Center= 8.7D-11, 1.5D-09, -1.8D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.736861 35 C s 352 -3.736861 36 C s + 510 3.736861 49 C s 524 -3.736861 50 C s + 340 3.667299 35 C py 354 3.667299 36 C py + 512 3.667299 49 C py 526 3.667299 50 C py + 394 -3.579675 39 C s 408 3.579675 40 C s + + Vector 823 Occ=0.000000D+00 E= 2.978440D+00 Symmetry=b1g + MO Center= -4.9D-10, -2.4D-10, 7.5D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -2.099637 29 C s 292 2.099637 30 C s + 570 2.099637 55 C s 584 -2.099637 56 C s + 232 2.017030 24 C s 246 -2.017030 25 C s + 616 -2.017030 60 C s 630 2.017030 61 C s + 70 1.784230 9 C s 84 -1.784230 10 C s + + Vector 824 Occ=0.000000D+00 E= 2.984157D+00 Symmetry=b3u + MO Center= 3.4D-10, -5.4D-11, 3.6D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -2.171937 31 C s 320 -2.171937 32 C s + 542 2.171937 53 C s 556 2.171937 54 C s + 98 2.122919 11 N s 764 -2.122919 74 N s + 176 1.712590 20 N s 190 1.712590 21 N s + 672 -1.712590 64 N s 686 -1.712590 65 N s + + Vector 825 Occ=0.000000D+00 E= 2.985233D+00 Symmetry=ag + MO Center= -1.4D-10, -8.8D-11, 2.7D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.192772 11 N s 764 2.192772 74 N s + 204 -1.602662 22 C s 218 -1.602662 23 C s + 644 -1.602662 62 C s 658 -1.602662 63 C s + 176 1.458602 20 N s 190 1.458602 21 N s + 672 1.458602 64 N s 686 1.458602 65 N s + + Vector 826 Occ=0.000000D+00 E= 2.986685D+00 Symmetry=b3u + MO Center= -1.5D-10, 2.1D-11, -1.3D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.451171 28 N s 598 -2.451171 57 N s + 232 -2.226767 24 C s 246 -2.226767 25 C s + 616 2.226767 60 C s 630 2.226767 61 C s + 278 2.202153 29 C s 292 2.202153 30 C s + 570 -2.202153 55 C s 584 -2.202153 56 C s + + Vector 827 Occ=0.000000D+00 E= 2.987108D+00 Symmetry=b2u + MO Center= 1.3D-11, -2.7D-10, -4.0D-14, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -2.715202 24 C s 246 2.715202 25 C s + 616 -2.715202 60 C s 630 2.715202 61 C s + 116 2.665831 14 C s 130 -2.665831 15 C s + 732 2.665831 70 C s 746 -2.665831 71 C s + 338 -2.636414 35 C s 352 2.636414 36 C s + + Vector 828 Occ=0.000000D+00 E= 2.994517D+00 Symmetry=ag + MO Center= 6.6D-11, 1.4D-10, -3.8D-15, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.972216 28 N s 598 2.972216 57 N s + 278 2.774595 29 C s 292 2.774595 30 C s + 570 2.774595 55 C s 584 2.774595 56 C s + 306 -2.623338 31 C s 320 -2.623338 32 C s + 542 -2.623338 53 C s 556 -2.623338 54 C s + + Vector 829 Occ=0.000000D+00 E= 2.998551D+00 Symmetry=b1g + MO Center= -2.3D-10, -8.5D-11, 7.8D-14, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 4.824267 35 C s 352 -4.824267 36 C s + 510 -4.824267 49 C s 524 4.824267 50 C s + 306 -2.532291 31 C s 320 2.532291 32 C s + 542 2.532291 53 C s 556 -2.532291 54 C s + 339 -2.376650 35 C px 353 2.376650 36 C px + + Vector 830 Occ=0.000000D+00 E= 3.019322D+00 Symmetry=b1g + MO Center= 5.6D-11, -3.6D-11, -4.1D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.169628 3 C s 24 -3.169628 4 C s + 838 -3.169628 81 C s 852 3.169628 82 C s + 42 -1.931477 7 C s 56 1.931477 8 C s + 806 1.931477 77 C s 820 -1.931477 78 C s + 176 1.823011 20 N s 190 -1.823011 21 N s + + Vector 831 Occ=0.000000D+00 E= 3.021920D+00 Symmetry=b2u + MO Center= 5.0D-09, 1.5D-10, -7.1D-15, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.857306 3 C s 24 -2.857306 4 C s + 838 2.857306 81 C s 852 -2.857306 82 C s + 394 -1.974137 39 C s 408 1.974137 40 C s + 454 -1.974137 45 C s 468 1.974137 46 C s + 424 1.854257 42 C s 438 -1.854257 43 C s + + Vector 832 Occ=0.000000D+00 E= 3.044378D+00 Symmetry=b3u + MO Center= 8.0D-09, 7.5D-10, 1.7D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.571482 24 C s 246 1.571482 25 C s + 616 -1.571482 60 C s 630 -1.571482 61 C s + 264 -1.473324 28 N s 598 1.473324 57 N s + 144 1.207206 16 C s 158 1.207206 17 C s + 704 -1.207206 68 C s 718 -1.207206 69 C s + + Vector 833 Occ=0.000000D+00 E= 3.084941D+00 Symmetry=ag + MO Center= -9.9D-09, -3.7D-10, -9.0D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.874124 16 C s 158 -1.874124 17 C s + 704 -1.874124 68 C s 718 -1.874124 69 C s + 204 1.795823 22 C s 218 1.795823 23 C s + 644 1.795823 62 C s 658 1.795823 63 C s + 116 1.740919 14 C s 130 1.740919 15 C s + + Vector 834 Occ=0.000000D+00 E= 3.091864D+00 Symmetry=ag + MO Center= -4.7D-09, 9.4D-10, 3.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.629644 42 C s 438 1.629644 43 C s + 306 -1.239875 31 C s 320 -1.239875 32 C s + 542 -1.239875 53 C s 556 -1.239875 54 C s + 339 -1.033029 35 C px 353 -1.033029 36 C px + 511 1.033029 49 C px 525 1.033029 50 C px + + Vector 835 Occ=0.000000D+00 E= 3.099762D+00 Symmetry=b3u + MO Center= 3.2D-09, 1.4D-09, -2.8D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.498369 22 C s 218 1.498369 23 C s + 644 -1.498369 62 C s 658 -1.498369 63 C s + 144 -1.482692 16 C s 158 -1.482692 17 C s + 704 1.482692 68 C s 718 1.482692 69 C s + 116 1.400150 14 C s 130 1.400150 15 C s + + Vector 836 Occ=0.000000D+00 E= 3.117799D+00 Symmetry=b2u + MO Center= -1.8D-11, -8.1D-11, -7.4D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.358675 42 C s 438 -3.358675 43 C s + 394 -2.354618 39 C s 408 2.354618 40 C s + 454 -2.354618 45 C s 468 2.354618 46 C s + 338 -1.961321 35 C s 352 1.961321 36 C s + 510 -1.961321 49 C s 524 1.961321 50 C s + + Vector 837 Occ=0.000000D+00 E= 3.125328D+00 Symmetry=b1g + MO Center= -3.5D-09, -1.4D-09, -1.2D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 2.529759 35 C s 352 -2.529759 36 C s + 510 -2.529759 49 C s 524 2.529759 50 C s + 306 -1.687407 31 C s 320 1.687407 32 C s + 396 -1.688584 39 C py 410 -1.688584 40 C py + 456 1.688584 45 C py 470 1.688584 46 C py + + Vector 838 Occ=0.000000D+00 E= 3.136698D+00 Symmetry=ag + MO Center= 1.5D-08, 2.0D-09, -7.6D-14, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.369104 29 C s 292 1.369104 30 C s + 570 1.369104 55 C s 584 1.369104 56 C s + 338 1.201884 35 C s 352 1.201884 36 C s + 510 1.201884 49 C s 524 1.201884 50 C s + 306 -1.179048 31 C s 320 -1.179048 32 C s + + Vector 839 Occ=0.000000D+00 E= 3.143509D+00 Symmetry=b3u + MO Center= -1.2D-08, -2.4D-11, -5.7D-14, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.487818 29 C s 292 1.487818 30 C s + 570 -1.487818 55 C s 584 -1.487818 56 C s + 306 -1.256219 31 C s 320 -1.256219 32 C s + 542 1.256219 53 C s 556 1.256219 54 C s + 338 1.052910 35 C s 352 1.052910 36 C s + + Vector 840 Occ=0.000000D+00 E= 3.143724D+00 Symmetry=b2u + MO Center= -1.6D-11, -3.5D-09, -9.3D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.899832 42 C s 438 -2.899832 43 C s + 70 -2.035232 9 C s 84 2.035232 10 C s + 778 -2.035232 75 C s 792 2.035232 76 C s + 394 -1.943938 39 C s 408 1.943938 40 C s + 454 -1.943938 45 C s 468 1.943938 46 C s + + Vector 841 Occ=0.000000D+00 E= 3.146633D+00 Symmetry=b1g + MO Center= 1.9D-08, -7.3D-09, -1.7D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.863881 9 C s 84 -1.863881 10 C s + 778 -1.863881 75 C s 792 1.863881 76 C s + 42 -1.232025 7 C s 56 1.232025 8 C s + 806 1.232025 77 C s 820 -1.232025 78 C s + 204 1.211704 22 C s 218 -1.211704 23 C s + + Vector 842 Occ=0.000000D+00 E= 3.159157D+00 Symmetry=b2u + MO Center= -1.8D-08, 3.1D-10, -1.5D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.584824 42 C s 438 -5.584824 43 C s + 394 -4.259825 39 C s 408 4.259825 40 C s + 454 -4.259825 45 C s 468 4.259825 46 C s + 338 -2.690752 35 C s 352 2.690752 36 C s + 510 -2.690752 49 C s 524 2.690752 50 C s + + Vector 843 Occ=0.000000D+00 E= 3.171100D+00 Symmetry=b1g + MO Center= -1.4D-09, -1.6D-10, 9.5D-15, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.737236 35 C s 352 -3.737236 36 C s + 510 -3.737236 49 C s 524 3.737236 50 C s + 339 -3.086581 35 C px 353 3.086581 36 C px + 511 -3.086581 49 C px 525 3.086581 50 C px + 306 -2.736812 31 C s 320 2.736812 32 C s + + Vector 844 Occ=0.000000D+00 E= 3.185341D+00 Symmetry=b2u + MO Center= -1.6D-10, 1.4D-10, -1.5D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 5.651880 39 C s 408 -5.651880 40 C s + 454 5.651880 45 C s 468 -5.651880 46 C s + 424 -5.450214 42 C s 438 5.450214 43 C s + 426 -2.894343 42 C py 440 -2.894343 43 C py + 338 2.751339 35 C s 352 -2.751339 36 C s + + Vector 845 Occ=0.000000D+00 E= 3.191612D+00 Symmetry=b1g + MO Center= -5.7D-11, -1.6D-10, -6.8D-14, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 2.585382 35 C py 354 2.585382 36 C py + 396 -2.584836 39 C py 410 -2.584836 40 C py + 456 2.584836 45 C py 470 2.584836 46 C py + 512 -2.585382 49 C py 526 -2.585382 50 C py + 338 2.555649 35 C s 352 -2.555649 36 C s + + Vector 846 Occ=0.000000D+00 E= 3.214996D+00 Symmetry=ag + MO Center= 6.7D-08, 1.9D-09, -3.9D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.897427 9 C s 84 0.897427 10 C s + 778 0.897427 75 C s 792 0.897427 76 C s + 116 -0.692783 14 C s 130 -0.692783 15 C s + 732 -0.692783 70 C s 746 -0.692783 71 C s + 278 -0.634255 29 C s 292 -0.634255 30 C s + + Vector 847 Occ=0.000000D+00 E= 3.217461D+00 Symmetry=b3u + MO Center= -6.7D-08, 7.2D-09, -5.0D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.880080 9 C s 84 0.880080 10 C s + 778 -0.880080 75 C s 792 -0.880080 76 C s + 116 -0.703717 14 C s 130 -0.703717 15 C s + 732 0.703717 70 C s 746 0.703717 71 C s + 117 0.591147 14 C px 131 0.591147 15 C px + + Vector 848 Occ=0.000000D+00 E= 3.247384D+00 Symmetry=b2u + MO Center= -4.1D-10, -2.0D-09, 4.9D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.149566 31 C s 320 -2.149566 32 C s + 542 2.149566 53 C s 556 -2.149566 54 C s + 424 -1.897590 42 C s 438 1.897590 43 C s + 278 -1.401216 29 C s 292 1.401216 30 C s + 570 -1.401216 55 C s 584 1.401216 56 C s + + Vector 849 Occ=0.000000D+00 E= 3.274972D+00 Symmetry=b1g + MO Center= 1.1D-08, -1.4D-09, 2.6D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.565063 39 C py 410 1.565063 40 C py + 456 -1.565063 45 C py 470 -1.565063 46 C py + 340 -1.284614 35 C py 354 -1.284614 36 C py + 512 1.284614 49 C py 526 1.284614 50 C py + 278 1.250800 29 C s 292 -1.250800 30 C s + + Vector 850 Occ=0.000000D+00 E= 3.289339D+00 Symmetry=ag + MO Center= 2.4D-07, -2.8D-10, -1.1D-13, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -0.931987 31 C s 320 -0.931987 32 C s + 542 -0.931987 53 C s 556 -0.931987 54 C s + 338 0.920529 35 C s 352 0.920529 36 C s + 510 0.920529 49 C s 524 0.920529 50 C s + 232 0.877498 24 C s 246 0.877498 25 C s + + Vector 851 Occ=0.000000D+00 E= 3.293451D+00 Symmetry=b3u + MO Center= -2.4D-07, 4.5D-10, 7.4D-15, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.872004 24 C s 246 0.872004 25 C s + 616 -0.872004 60 C s 630 -0.872004 61 C s + 338 0.835839 35 C s 352 0.835839 36 C s + 510 -0.835839 49 C s 524 -0.835839 50 C s + 306 -0.808964 31 C s 320 -0.808964 32 C s + + Vector 852 Occ=0.000000D+00 E= 3.329955D+00 Symmetry=b2u + MO Center= -3.4D-08, -9.2D-10, 6.2D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.447389 31 C s 320 -1.447389 32 C s + 542 1.447389 53 C s 556 -1.447389 54 C s + 234 1.220862 24 C py 248 1.220862 25 C py + 424 -1.225869 42 C s 438 1.225869 43 C s + 618 1.220862 60 C py 632 1.220862 61 C py + + Vector 853 Occ=0.000000D+00 E= 3.359035D+00 Symmetry=b1g + MO Center= 2.4D-08, -3.0D-10, 9.8D-14, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.559310 29 C s 292 -1.559310 30 C s + 570 -1.559310 55 C s 584 1.559310 56 C s + 340 -1.402408 35 C py 354 -1.402408 36 C py + 512 1.402408 49 C py 526 1.402408 50 C py + 396 1.306130 39 C py 410 1.306130 40 C py + + Vector 854 Occ=0.000000D+00 E= 3.409043D+00 Symmetry=b2u + MO Center= -3.7D-10, 3.6D-10, 4.1D-14, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.578332 35 C s 352 -1.578332 36 C s + 510 1.578332 49 C s 524 -1.578332 50 C s + 307 -1.377612 31 C px 321 1.377612 32 C px + 543 1.377612 53 C px 557 -1.377612 54 C px + 266 1.030611 28 N py 600 1.030611 57 N py + + Vector 855 Occ=0.000000D+00 E= 3.443480D+00 Symmetry=ag + MO Center= -1.9D-11, 5.0D-11, 1.0D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.126327 29 C s 292 1.126327 30 C s + 570 1.126327 55 C s 584 1.126327 56 C s + 306 -0.847654 31 C s 320 -0.847654 32 C s + 542 -0.847654 53 C s 556 -0.847654 54 C s + 232 -0.829573 24 C s 246 -0.829573 25 C s + + Vector 856 Occ=0.000000D+00 E= 3.443747D+00 Symmetry=b3u + MO Center= 1.9D-10, -2.7D-10, 9.6D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.124511 29 C s 292 1.124511 30 C s + 570 -1.124511 55 C s 584 -1.124511 56 C s + 232 -0.836343 24 C s 246 -0.836343 25 C s + 616 0.836343 60 C s 630 0.836343 61 C s + 306 -0.823779 31 C s 320 -0.823779 32 C s + + Vector 857 Occ=0.000000D+00 E= 3.446067D+00 Symmetry=b1g + MO Center= -1.7D-09, 9.2D-10, 6.6D-14, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.470304 9 C s 84 -1.470304 10 C s + 778 -1.470304 75 C s 792 1.470304 76 C s + 43 -1.298878 7 C px 57 1.298878 8 C px + 807 -1.298878 77 C px 821 1.298878 78 C px + 100 -1.169810 11 N py 766 1.169810 74 N py + + Vector 858 Occ=0.000000D+00 E= 3.459001D+00 Symmetry=ag + MO Center= 1.9D-10, 1.6D-11, 5.9D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.125693 14 C py 132 -1.125693 15 C py + 734 1.125693 70 C py 748 -1.125693 71 C py + 177 1.094314 20 N px 191 1.094314 21 N px + 234 -1.091232 24 C py 248 1.091232 25 C py + 618 -1.091232 60 C py 632 1.091232 61 C py + + Vector 859 Occ=0.000000D+00 E= 3.459120D+00 Symmetry=b3u + MO Center= 6.3D-10, -3.3D-10, 6.2D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.122895 14 C py 132 -1.122895 15 C py + 734 -1.122895 70 C py 748 1.122895 71 C py + 177 1.092620 20 N px 191 1.092620 21 N px + 673 1.092620 64 N px 687 1.092620 65 N px + 234 -1.081821 24 C py 248 1.081821 25 C py + + Vector 860 Occ=0.000000D+00 E= 3.472319D+00 Symmetry=b2u + MO Center= 9.4D-09, 3.9D-10, 8.6D-14, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.514446 9 C s 84 -1.514446 10 C s + 778 1.514446 75 C s 792 -1.514446 76 C s + 43 -1.274033 7 C px 57 1.274033 8 C px + 807 1.274033 77 C px 821 -1.274033 78 C px + 100 -1.101008 11 N py 766 -1.101008 74 N py + + Vector 861 Occ=0.000000D+00 E= 3.510692D+00 Symmetry=b1g + MO Center= -7.4D-09, 3.9D-11, 7.6D-14, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 -1.592549 39 C py 410 -1.592549 40 C py + 456 1.592549 45 C py 470 1.592549 46 C py + 307 1.552505 31 C px 321 -1.552505 32 C px + 543 1.552505 53 C px 557 -1.552505 54 C px + 266 -1.253464 28 N py 600 1.253464 57 N py + + Vector 862 Occ=0.000000D+00 E= 3.557763D+00 Symmetry=b2u + MO Center= -4.1D-11, 1.3D-10, 8.4D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.606030 39 C s 408 -1.606030 40 C s + 454 1.606030 45 C s 468 -1.606030 46 C s + 424 -1.573820 42 C s 438 1.573820 43 C s + 339 1.419918 35 C px 353 -1.419918 36 C px + 511 -1.419918 49 C px 525 1.419918 50 C px + + Vector 863 Occ=0.000000D+00 E= 3.623470D+00 Symmetry=b2u + MO Center= 4.6D-09, 4.4D-11, 6.0D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.536017 39 C py 410 1.536017 40 C py + 456 1.536017 45 C py 470 1.536017 46 C py + 307 -1.270906 31 C px 321 1.270906 32 C px + 543 1.270906 53 C px 557 -1.270906 54 C px + 340 -1.244505 35 C py 354 -1.244505 36 C py + + Vector 864 Occ=0.000000D+00 E= 3.652199D+00 Symmetry=b1g + MO Center= -4.6D-09, 2.7D-11, 5.5D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.093231 35 C s 352 1.093231 36 C s + 510 1.093231 49 C s 524 -1.093231 50 C s + 307 1.070301 31 C px 321 -1.070301 32 C px + 543 1.070301 53 C px 557 -1.070301 54 C px + 278 0.994284 29 C s 292 -0.994284 30 C s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 14339.845545355545 0.000000000000 0.000000000000 + 0.000000000000 145931.325740887638 0.000000000000 + 0.000000000000 0.000000000000 160271.171286243130 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -193.000000 -193.000000 386.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -145.351327 -38269.413556 -38269.413556 76393.475784 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -185.725237 -3955.625174 -3955.625174 7725.525112 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -250.843262 -125.421631 -125.421631 0.000000 + + int_init: cando_txs set to always be F + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting + + + General Information + ------------------- + No. of orbitals : 1728 + Alpha orbitals : 864 + Beta orbitals : 864 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 864 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 386 + Alpha electrons : 193 + Beta electrons : 193 + No. of roots : 5 + Max subspacesize : 5000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 757.764 angstrom**3 + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + + Memory Information + ------------------ + Available GA space size is 5706717262 doubles + Available MA space size is 228427356 doubles + Length of a trial vector is 129503 + Estimated peak GA usage is 2624200854 doubles + Estimated peak MA usage is 18000 doubles + + 5 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 193 194 b2u -0.255 -0.056 5.436 + 2 1 192 194 b1g -0.263 -0.056 5.634 + 3 1 191 194 b3u -0.266 -0.056 5.720 + 4 1 190 194 ag -0.266 -0.056 5.730 + 5 1 193 195 b1g -0.255 -0.044 5.765 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 5 0 0.22E+00 0.10+100 125.6 + 2 15 0 0.13E+00 0.40E-01 302.1 + 3 25 0 0.88E-01 0.15E-01 303.1 + 4 35 0 0.59E-01 0.82E-02 303.4 + 5 45 0 0.44E-01 0.59E-02 303.7 + 6 55 0 0.25E-01 0.25E-02 303.3 + 7 65 0 0.15E-01 0.64E-03 303.5 + 8 75 0 0.79E-02 0.23E-03 304.2 + 9 84 1 0.20E-02 0.36E-04 138.6 + 10 92 1 0.78E-03 0.32E-05 133.4 + 11 98 3 0.28E-03 0.54E-06 128.2 + 12 101 4 0.12E-03 0.81E-07 119.0 + 13 102 5 0.64E-04 0.71E-08 112.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2419.325776925551 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.072054903 a.u. 1.9607 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.94522 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ 0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0429175087 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0429175087 + + sigma_e = 8.3307 Angstrom + sigma_h = 8.3776 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.7110 Angstrom + d_CD1 = 0.0469 Angstrom + d_CD2 = -8.3542 Angstrom + d_CD3 = 4.7110 Angstrom + Pearson C.C. = 0.8410 + + Occ. 174 b2g --- Virt. 200 au -0.06248 X + Occ. 175 b3g --- Virt. 204 b1u 0.05771 X + Occ. 176 b1u --- Virt. 201 b3g -0.07026 X + Occ. 177 au --- Virt. 205 b2g 0.06297 X + Occ. 189 b3g --- Virt. 198 b1u 0.08167 X + Occ. 190 b1u --- Virt. 197 b3g -0.42808 X + Occ. 190 b1u --- Virt. 197 b3g -0.12551 Y + Occ. 191 b2g --- Virt. 196 au -0.44881 X + Occ. 191 b2g --- Virt. 196 au -0.12546 Y + Occ. 191 b2g --- Virt. 200 au -0.05002 X + Occ. 191 b2g --- Virt. 202 au -0.05059 X + Occ. 192 au --- Virt. 195 b2g -0.52205 X + Occ. 192 au --- Virt. 195 b2g -0.10350 Y + Occ. 193 b3g --- Virt. 194 b1u -0.54550 X + Occ. 193 b3g --- Virt. 194 b1u -0.08070 Y + Occ. 193 b3g --- Virt. 198 b1u 0.23625 X + Occ. 193 b3g --- Virt. 198 b1u 0.06542 Y + ---------------------------------------------------------------------------- + Root 2 singlet b1g 0.072523426 a.u. 1.9735 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 12.26516 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000003056 + Magnetic Dipole 0.0000027888 + Total Oscillator Strength 0.0000030944 + + sigma_e = 8.3789 Angstrom + sigma_h = 8.4046 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.6610 Angstrom + d_CD1 = 0.0257 Angstrom + d_CD2 = -8.3918 Angstrom + d_CD3 = 4.6610 Angstrom + Pearson C.C. = 0.8458 + + Occ. 174 b2g --- Virt. 201 b3g -0.07245 X + Occ. 175 b3g --- Virt. 205 b2g 0.05814 X + Occ. 176 b1u --- Virt. 200 au -0.05827 X + Occ. 177 au --- Virt. 204 b1u 0.06321 X + Occ. 189 b3g --- Virt. 195 b2g -0.08102 X + Occ. 190 b1u --- Virt. 196 au -0.45244 X + Occ. 190 b1u --- Virt. 196 au -0.12526 Y + Occ. 190 b1u --- Virt. 200 au -0.05240 X + Occ. 190 b1u --- Virt. 202 au -0.05236 X + Occ. 191 b2g --- Virt. 197 b3g -0.43371 X + Occ. 191 b2g --- Virt. 197 b3g -0.12563 Y + Occ. 192 au --- Virt. 194 b1u -0.50014 X + Occ. 192 au --- Virt. 194 b1u -0.08246 Y + Occ. 192 au --- Virt. 198 b1u 0.25432 X + Occ. 192 au --- Virt. 198 b1u 0.06666 Y + Occ. 193 b3g --- Virt. 195 b2g -0.54994 X + Occ. 193 b3g --- Virt. 195 b2g -0.10323 Y + ---------------------------------------------------------------------------- + Root 3 singlet b3u 0.084255191 a.u. 2.2927 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.59608 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0199579716 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0199579716 + + sigma_e = 8.3311 Angstrom + sigma_h = 8.3563 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.8209 Angstrom + d_CD1 = 0.0252 Angstrom + d_CD2 = -8.3437 Angstrom + d_CD3 = 4.8209 Angstrom + Pearson C.C. = 0.8331 + + Occ. 177 au --- Virt. 201 b3g 0.06582 X + Occ. 189 b3g --- Virt. 196 au 0.05760 X + Occ. 189 b3g --- Virt. 200 au 0.06380 X + Occ. 190 b1u --- Virt. 195 b2g -0.48744 X + Occ. 190 b1u --- Virt. 195 b2g -0.07428 Y + Occ. 191 b2g --- Virt. 194 b1u -0.47056 X + Occ. 191 b2g --- Virt. 194 b1u -0.05887 Y + Occ. 191 b2g --- Virt. 198 b1u 0.23073 X + Occ. 192 au --- Virt. 197 b3g 0.45879 X + Occ. 192 au --- Virt. 197 b3g 0.09298 Y + Occ. 193 b3g --- Virt. 196 au 0.52315 X + Occ. 193 b3g --- Virt. 196 au 0.09226 Y + ---------------------------------------------------------------------------- + Root 4 singlet ag 0.084923310 a.u. 2.3109 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 1.72387 XY -0.00000 XZ -0.00000 + Transition Moments YY -1.22803 YZ 0.00000 ZZ 0.00745 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000072 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000072 + + sigma_e = 8.3716 Angstrom + sigma_h = 8.3851 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.7662 Angstrom + d_CD1 = 0.0135 Angstrom + d_CD2 = -8.3784 Angstrom + d_CD3 = 4.7662 Angstrom + Pearson C.C. = 0.8382 + + Occ. 174 b2g --- Virt. 205 b2g -0.05070 X + Occ. 175 b3g --- Virt. 201 b3g -0.06086 X + Occ. 177 au --- Virt. 200 au -0.06108 X + Occ. 189 b3g --- Virt. 197 b3g -0.08564 X + Occ. 190 b1u --- Virt. 194 b1u 0.48372 X + Occ. 190 b1u --- Virt. 194 b1u 0.05605 Y + Occ. 190 b1u --- Virt. 198 b1u -0.23657 X + Occ. 191 b2g --- Virt. 195 b2g 0.50603 X + Occ. 191 b2g --- Virt. 195 b2g 0.07264 Y + Occ. 192 au --- Virt. 196 au -0.48167 X + Occ. 192 au --- Virt. 196 au -0.09322 Y + Occ. 193 b3g --- Virt. 197 b3g -0.46294 X + Occ. 193 b3g --- Virt. 197 b3g -0.09001 Y + ---------------------------------------------------------------------------- + Root 5 singlet b2u 0.113481191 a.u. 3.0880 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -1.34979 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.1378361816 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1378361816 + + sigma_e = 4.7101 Angstrom + sigma_h = 6.8348 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 6.3697 Angstrom + d_CD1 = 2.1246 Angstrom + d_CD2 = -5.7725 Angstrom + d_CD3 = 6.3697 Angstrom + Pearson C.C. = 0.4399 + + Occ. 177 au --- Virt. 199 b2g 0.07510 X + Occ. 188 b2g --- Virt. 196 au -0.09699 X + Occ. 188 b2g --- Virt. 200 au 0.08338 X + Occ. 189 b3g --- Virt. 194 b1u 0.27408 X + Occ. 189 b3g --- Virt. 198 b1u 0.18138 X + Occ. 190 b1u --- Virt. 197 b3g 0.24219 X + Occ. 191 b2g --- Virt. 196 au 0.25108 X + Occ. 192 au --- Virt. 195 b2g 0.05307 Y + Occ. 192 au --- Virt. 199 b2g -0.22169 X + Occ. 193 b3g --- Virt. 194 b1u -0.63496 X + Occ. 193 b3g --- Virt. 194 b1u 0.05155 Y + Occ. 193 b3g --- Virt. 198 b1u -0.52921 X + + Target root = 1 + Target symmetry = none + Ground state energy = -2419.325776925551 + Excitation energy = 0.072054902928 + Excited state energy = -2419.253722022623 + + stored tddft:energy -2419.2537220226227 + fn_civecs: ./p2ta-vem-ri.civecs_singlet + open iostat 0 + + CI vectors are stored in ./p2ta-vem-ri.civecs_singlet + + + NWChem TDDFT Gradient Module + ---------------------------- + + + int_init: cando_txs set to always be F + int_init: cando_txs set to always be F + ./p2ta-vem-ri.civecs_singlet + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 757.764 angstrom**3 + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting + + + Calculated gradients of: + Number of Singlet roots 1 + Singlet roots 1 + + Start at time cpu: 8269.5s wall: 8269.5s + + nroot: 1 +TDDFT Energy Check( 1) = 0.07205490291960 + + +Iterative solution of linear equations + No. of variables 129503 + No. of equations 1 + Maximum subspace 40 + Iterations 250 + Convergence 1.0D-05 + Start time 8820.0 + + + iter nsub residual time + ---- ------ -------- --------- + 1 1 4.14D-03 8931.6 + 2 2 1.90D-03 9043.8 + 3 3 1.50D-03 9156.4 + 4 4 1.17D-03 9268.1 + 5 5 5.09D-04 9380.7 + 6 6 3.10D-04 9492.1 + 7 7 1.24D-04 9604.3 + 8 8 3.39D-05 9716.0 + 9 9 1.56D-05 9827.6 + 10 10 5.59D-06 9938.8 + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 0.000000 + 1 0 1 0 -0.000000 + 1 0 0 1 -0.000000 + + 2 2 0 0 -140.293449 + 2 1 1 0 0.000000 + 2 1 0 1 0.000000 + 2 0 2 0 -187.134143 + 2 0 1 1 -0.000000 + 2 0 0 2 -250.779361 + + + No. of electrons (tr(P*S)): 0.3860000E+03 + + + COSMO-VEM solvation results + --------------------------- + Reference for the VEM model: + Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; + Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 + + excitation spectrum data: GS = initial state, ES = final state + iteration #2 + (1) GS equilibrium total free energy = -2419.3248721878 + (2) GS polarization free energy = -0.0459728374 ( -1.2510 eV) + (3) GSRF ES total free energy = -2419.2527091102 + (4) GSRF ES polarization free energy = -0.0452697029 ( -1.2319 eV) + (5) GSRF excitation energy (3) - (1) = 0.0721630777 ( 1.9637 eV) + (6) VEM ES total free energy = -2419.2527896180 + (7) VEM ES polarization free energy = -0.0452973699 ( -1.2326 eV) + (8) fast polarization component of (7) = -0.0232473236 ( -0.6326 eV) + (9) 1/2 * delV * delQdyn term = -0.0000276670 ( -0.0008 eV) + (10) VEM vertical excitation energy (6) - (1) = 0.0720825699 ( 1.9615 eV) + + TDDFT Gradient time cpu: 2202.3s wall: 2202.3s + + NWChem DFT Module + ----------------- + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting + + + int_init: cando_txs set to always be F + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31G* 2 2 2s + C 6-31G* 6 14 3s2p1d + N 6-31G* 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + ag 165 + au 55 + b1g 151 + b1u 61 + b2g 59 + b2u 157 + b3g 57 + b3u 159 + + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 46.83 + screen = (eps-1)/(eps ) = 0.97864 + surface charge correction = lagrangian + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 757.764 angstrom**3 + -lineq- algorithm = 0 + -bem- low level = 3 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 1.000 1.200 + 2 1.000 1.200 + 3 6.000 1.850 + 4 6.000 1.850 + 5 1.000 1.200 + 6 1.000 1.200 + 7 6.000 1.850 + 8 6.000 1.850 + 9 6.000 1.850 + 10 6.000 1.850 + 11 7.000 1.890 + 12 1.000 1.200 + 13 1.000 1.200 + 14 6.000 1.850 + 15 6.000 1.850 + 16 6.000 1.850 + 17 6.000 1.850 + 18 1.000 1.200 + 19 1.000 1.200 + 20 7.000 1.890 + 21 7.000 1.890 + 22 6.000 1.850 + 23 6.000 1.850 + 24 6.000 1.850 + 25 6.000 1.850 + 26 1.000 1.200 + 27 1.000 1.200 + 28 7.000 1.890 + 29 6.000 1.850 + 30 6.000 1.850 + 31 6.000 1.850 + 32 6.000 1.850 + 33 1.000 1.200 + 34 1.000 1.200 + 35 6.000 1.850 + 36 6.000 1.850 + 37 7.000 1.890 + 38 7.000 1.890 + 39 6.000 1.850 + 40 6.000 1.850 + 41 1.000 1.200 + 42 6.000 1.850 + 43 6.000 1.850 + 44 1.000 1.200 + 45 6.000 1.850 + 46 6.000 1.850 + 47 7.000 1.890 + 48 7.000 1.890 + 49 6.000 1.850 + 50 6.000 1.850 + 51 1.000 1.200 + 52 1.000 1.200 + 53 6.000 1.850 + 54 6.000 1.850 + 55 6.000 1.850 + 56 6.000 1.850 + 57 7.000 1.890 + 58 1.000 1.200 + 59 1.000 1.200 + 60 6.000 1.850 + 61 6.000 1.850 + 62 6.000 1.850 + 63 6.000 1.850 + 64 7.000 1.890 + 65 7.000 1.890 + 66 1.000 1.200 + 67 1.000 1.200 + 68 6.000 1.850 + 69 6.000 1.850 + 70 6.000 1.850 + 71 6.000 1.850 + 72 1.000 1.200 + 73 1.000 1.200 + 74 7.000 1.890 + 75 6.000 1.850 + 76 6.000 1.850 + 77 6.000 1.850 + 78 6.000 1.850 + 79 1.000 1.200 + 80 1.000 1.200 + 81 6.000 1.850 + 82 6.000 1.850 + 83 1.000 1.200 + 84 1.000 1.200 + ...... end of -cosmo- initialization ...... + + + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 84 + No. of electrons : 386 + Alpha electrons : 193 + Beta electrons : 193 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: on + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 864 + number of shells: 400 + A Charge density fitting basis will be used. + CD basis - number of functions: 3128 + number of shells: 1000 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + H 0.35 45 14.0 434 + C 0.70 49 14.0 434 + N 0.65 49 14.0 434 + Grid pruning is: on + Number of quadrature shells: 4012 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 b1g 4 b1u 5 b2g + 6 b2u 7 b3g 8 b3u + + Orbital symmetries: + + 1 b1g 2 b2u 3 b3u 4 ag 5 b1g + 6 b2u 7 b3u 8 ag 9 ag 10 b3u + 11 ag 12 b3u 13 ag 14 b3u 15 b2u + 16 b1g 17 b3u 18 ag 19 b2u 20 b1g + 21 b1g 22 b2u 23 b3u 24 ag 25 b2u + 26 b1g 27 ag 28 b3u 29 b3u 30 ag + 31 b1g 32 b2u 33 ag 34 b3u 35 b2u + 36 b1g 37 b2u 38 b1g 39 ag 40 b3u + 41 b2u 42 ag 43 b1g 44 b2u 45 b3u + 46 ag 47 b1g 48 b2u 49 b3u 50 ag + 51 b2u 52 b1g 53 b3u 54 ag 55 b3u + 56 ag 57 b2u 58 b1g 59 ag 60 b3u + 61 ag 62 b3u 63 b2u 64 b1g 65 ag + 66 b3u 67 ag 68 b3u 69 b2u 70 b1g + 71 ag 72 b2u 73 b1g 74 b3u 75 ag + 76 b2u 77 b1g 78 b3u 79 ag 80 b2u + 81 b1g 82 b3u 83 b2u 84 ag 85 b3u + 86 ag 87 b3u 88 b1g 89 b2u 90 ag + 91 b1g 92 b3u 93 ag 94 b3u 95 b2u + 96 b1g 97 ag 98 ag 99 b3u 100 b2u + 101 b1g 102 b2u 103 b3u 104 b1g 105 ag + 106 b3u 107 b2u 108 b1g 109 ag 110 b2u + 111 ag 112 b1g 113 b2u 114 b3u 115 b1g + 116 ag 117 b3u 118 b3u 119 ag 120 b2u + 121 b1g 122 b3u 123 b1u 124 ag 125 b2g + 126 b2u 127 b3u 128 ag 129 b1u 130 b2g + 131 b3g 132 au 133 b3u 134 b1g 135 b2u + 136 b2u 137 b1g 138 b2u 139 ag 140 b3u + 141 b1u 142 ag 143 b1g 144 b3u 145 b2g + 146 b2u 147 b1u 148 b1g 149 ag 150 b3u + 151 b2u 152 ag 153 b3u 154 b2g 155 ag + 156 b1g 157 b3g 158 b2u 159 b3u 160 ag + 161 b1g 162 b2u 163 b1g 164 au 165 b1g + 166 b2u 167 b3g 168 b1g 169 au 170 b2u + 171 b1u 172 ag 173 b3u 174 b2g 175 b3g + 176 b1u 177 au 178 b3u 179 ag 180 b2g + 181 b1u 182 b3g 183 au 184 b3u 185 ag + 186 b2g 187 b1u 188 b2g 189 b3g 190 b1u + 191 b2g 192 au 193 b3g 194 b1u 195 b2g + 196 au 197 b3g 198 b1u 199 b2g 200 au + 201 b3g 202 au 203 b1u + + Time after variat. SCF: 10474.1 + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 2335039488. + This is reduced with Schwarz screening to: 385785624. + Incore requires a per proc buffer size of: 5936945. + Minimum dble words available (all nodes) is: 228416340 + This is reduced (for later use) to: 227187639 + proc 0 Suggested buffer size is: 5936945 + Max Suggested buffer size is: 7641705 + no. integral batches is: 1000 + + Incore memory use for 3-center 2e- integrals is turned off. + Time prior to 1st pass: 10474.1 + + Grid_pts file = /big_scratch/p2ta-vem-ri.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 10 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 85.62 85618673 + Stack Space remaining (MW): 142.67 142674716 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + COSMO solvation phase + d= 0,ls=0.0 1 -2419.3257767626 -9.00D+03 7.82D-12 10491.5 + d= 0,ls=0.0 2 -2419.3257767626 -1.09D-11 7.47D-18 10508.9 + + + Total DFT energy = -2419.325776762573 + One electron energy = -16395.939774698942 + Coulomb energy = 7726.616334741550 + Exchange-Corr. energy = -336.435270337992 + Nuclear repulsion energy = 6581.279899957251 + + COSMO energy = 5.153033575561 + + Numeric. integr. density = 386.000131807880 + + Total iterative time = 34.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 45.0 45.0 + au 6.0 6.0 + b1g 36.0 36.0 + b1u 9.0 9.0 + b2g 9.0 9.0 + b2u 38.0 38.0 + b3g 7.0 7.0 + b3u 43.0 43.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.423274D+01 Symmetry=b1g + MO Center= 1.3D-15, 1.0D-16, -3.1D-48, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 -0.497626 21 N s + 667 -0.497626 64 N s 681 0.497626 65 N s + 176 -0.025905 20 N s 190 0.025905 21 N s + 672 0.025905 64 N s 686 -0.025905 65 N s + + Vector 2 Occ=2.000000D+00 E=-1.423274D+01 Symmetry=b2u + MO Center= -1.9D-15, 3.9D-17, 1.3D-32, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 -0.497626 21 N s + 667 0.497626 64 N s 681 -0.497626 65 N s + 176 -0.025903 20 N s 190 0.025903 21 N s + 672 -0.025903 64 N s 686 0.025903 65 N s + + Vector 3 Occ=2.000000D+00 E=-1.423273D+01 Symmetry=b3u + MO Center= -2.3D-15, 2.0D-16, -3.5D-48, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 0.497626 21 N s + 667 -0.497626 64 N s 681 -0.497626 65 N s + 176 -0.026076 20 N s 190 -0.026076 21 N s + 672 0.026076 64 N s 686 0.026076 65 N s + + Vector 4 Occ=2.000000D+00 E=-1.423273D+01 Symmetry=ag + MO Center= 3.1D-15, 3.2D-16, -4.4D-48, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 171 0.497626 20 N s 185 0.497626 21 N s + 667 0.497626 64 N s 681 0.497626 65 N s + 176 -0.026065 20 N s 190 -0.026065 21 N s + 672 -0.026065 64 N s 686 -0.026065 65 N s + + Vector 5 Occ=2.000000D+00 E=-1.421918D+01 Symmetry=b1g + MO Center= 3.4D-16, -1.2D-16, 1.4D-49, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497766 37 N s 375 -0.497766 38 N s + 477 -0.497766 47 N s 491 0.497766 48 N s + 366 -0.039266 37 N s 380 0.039266 38 N s + 482 0.039266 47 N s 496 -0.039266 48 N s + + Vector 6 Occ=2.000000D+00 E=-1.421918D+01 Symmetry=b2u + MO Center= 2.1D-16, -1.2D-16, 3.5D-49, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497749 37 N s 375 -0.497749 38 N s + 477 0.497749 47 N s 491 -0.497749 48 N s + 366 -0.038567 37 N s 380 0.038567 38 N s + 482 -0.038567 47 N s 496 0.038567 48 N s + + Vector 7 Occ=2.000000D+00 E=-1.421909D+01 Symmetry=b3u + MO Center= 1.3D-16, -5.7D-17, 9.2D-34, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497659 37 N s 375 0.497659 38 N s + 477 -0.497659 47 N s 491 -0.497659 48 N s + 366 -0.025624 37 N s 380 -0.025624 38 N s + 482 0.025624 47 N s 496 0.025624 48 N s + + Vector 8 Occ=2.000000D+00 E=-1.421908D+01 Symmetry=ag + MO Center= -1.1D-15, -6.9D-17, -8.3D-51, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 361 0.497623 37 N s 375 0.497623 38 N s + 477 0.497623 47 N s 491 0.497623 48 N s + + Vector 9 Occ=2.000000D+00 E=-1.419587D+01 Symmetry=ag + MO Center= -2.6D-15, -2.9D-20, -3.0D-33, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 259 0.703824 28 N s 593 0.703824 57 N s + 264 -0.039574 28 N s 598 -0.039574 57 N s + 260 0.027332 28 N s 594 0.027332 57 N s + + Vector 10 Occ=2.000000D+00 E=-1.419587D+01 Symmetry=b3u + MO Center= 2.7D-15, -7.1D-20, 7.2D-34, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 259 0.703824 28 N s 593 -0.703824 57 N s + 264 -0.039564 28 N s 598 0.039564 57 N s + 260 0.027332 28 N s 594 -0.027332 57 N s + + Vector 11 Occ=2.000000D+00 E=-1.417141D+01 Symmetry=ag + MO Center= -6.8D-15, -1.0D-19, 2.8D-51, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.703814 11 N s 759 0.703814 74 N s + 98 -0.038332 11 N s 764 -0.038332 74 N s + 94 0.027261 11 N s 760 0.027261 74 N s + + Vector 12 Occ=2.000000D+00 E=-1.417141D+01 Symmetry=b3u + MO Center= 1.2D-16, 3.4D-20, 6.6D-50, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 93 0.703814 11 N s 759 -0.703814 74 N s + 98 -0.038332 11 N s 764 0.038332 74 N s + 94 0.027261 11 N s 760 -0.027261 74 N s + + Vector 13 Occ=2.000000D+00 E=-1.014219D+01 Symmetry=ag + MO Center= 0.0D+00, -7.7D-18, 1.4D-33, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497347 35 C s 347 0.497347 36 C s + 505 0.497347 49 C s 519 0.497347 50 C s + + Vector 14 Occ=2.000000D+00 E=-1.014219D+01 Symmetry=b3u + MO Center= -2.4D-17, 1.2D-16, 2.8D-33, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497336 35 C s 347 0.497336 36 C s + 505 -0.497336 49 C s 519 -0.497336 50 C s + + Vector 15 Occ=2.000000D+00 E=-1.014207D+01 Symmetry=b2u + MO Center= 3.2D-16, 4.4D-16, -9.8D-49, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497447 35 C s 347 -0.497447 36 C s + 505 0.497447 49 C s 519 -0.497447 50 C s + 338 -0.028083 35 C s 352 0.028083 36 C s + 510 -0.028083 49 C s 524 0.028083 50 C s + + Vector 16 Occ=2.000000D+00 E=-1.014207D+01 Symmetry=b1g + MO Center= -1.6D-15, -2.3D-16, 1.7D-34, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 333 0.497461 35 C s 347 -0.497461 36 C s + 505 -0.497461 49 C s 519 0.497461 50 C s + 338 -0.028402 35 C s 352 0.028402 36 C s + 510 0.028402 49 C s 524 -0.028402 50 C s + + Vector 17 Occ=2.000000D+00 E=-1.014143D+01 Symmetry=b3u + MO Center= -3.1D-16, 8.4D-17, 2.0D-50, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497315 39 C s 403 0.497315 40 C s + 449 -0.497315 45 C s 463 -0.497315 46 C s + + Vector 18 Occ=2.000000D+00 E=-1.014138D+01 Symmetry=ag + MO Center= -3.7D-16, 1.4D-17, -3.2D-47, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497270 39 C s 403 0.497270 40 C s + 449 0.497270 45 C s 463 0.497270 46 C s + + Vector 19 Occ=2.000000D+00 E=-1.014130D+01 Symmetry=b2u + MO Center= -9.7D-17, -1.8D-18, 3.9D-50, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497430 39 C s 403 -0.497430 40 C s + 449 0.497430 45 C s 463 -0.497430 46 C s + 394 -0.036976 39 C s 408 0.036976 40 C s + 454 -0.036976 45 C s 468 0.036976 46 C s + 424 0.029454 42 C s 438 -0.029454 43 C s + + Vector 20 Occ=2.000000D+00 E=-1.014129D+01 Symmetry=b1g + MO Center= 4.0D-16, 1.3D-16, -2.4D-32, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 389 0.497444 39 C s 403 -0.497444 40 C s + 449 -0.497444 45 C s 463 0.497444 46 C s + 396 -0.028012 39 C py 410 -0.028012 40 C py + 456 0.028012 45 C py 470 0.028012 46 C py + + Vector 21 Occ=2.000000D+00 E=-1.013971D+01 Symmetry=b1g + MO Center= -2.4D-15, 5.4D-17, 2.6D-49, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 -0.497299 25 C s + 611 -0.497299 60 C s 625 0.497299 61 C s + + Vector 22 Occ=2.000000D+00 E=-1.013971D+01 Symmetry=b2u + MO Center= 5.3D-15, -1.7D-16, 3.2D-33, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 -0.497299 25 C s + 611 0.497299 60 C s 625 -0.497299 61 C s + + Vector 23 Occ=2.000000D+00 E=-1.013970D+01 Symmetry=b3u + MO Center= 1.6D-15, 2.3D-16, 3.1D-49, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497299 24 C s 241 0.497299 25 C s + 611 -0.497299 60 C s 625 -0.497299 61 C s + + Vector 24 Occ=2.000000D+00 E=-1.013970D+01 Symmetry=ag + MO Center= -7.7D-16, 4.8D-17, -1.0D-48, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 227 0.497300 24 C s 241 0.497300 25 C s + 611 0.497300 60 C s 625 0.497300 61 C s + + Vector 25 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=b2u + MO Center= -2.1D-15, 2.3D-16, -1.7D-48, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497295 14 C s 125 -0.497295 15 C s + 727 0.497295 70 C s 741 -0.497295 71 C s + + Vector 26 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=b1g + MO Center= -3.8D-15, 5.8D-17, 2.4D-51, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497295 14 C s 125 -0.497295 15 C s + 727 -0.497295 70 C s 741 0.497295 71 C s + + Vector 27 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=ag + MO Center= -6.6D-15, -4.6D-16, -1.1D-50, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497289 14 C s 125 0.497289 15 C s + 727 0.497289 70 C s 741 0.497289 71 C s + + Vector 28 Occ=2.000000D+00 E=-1.013354D+01 Symmetry=b3u + MO Center= -3.2D-15, -1.0D-16, -3.4D-51, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.497289 14 C s 125 0.497289 15 C s + 727 -0.497289 70 C s 741 -0.497289 71 C s + + Vector 29 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=b3u + MO Center= 1.3D-15, 6.1D-18, 3.6D-30, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497277 31 C s 315 0.497277 32 C s + 537 -0.497277 53 C s 551 -0.497277 54 C s + + Vector 30 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=ag + MO Center= 2.0D-15, 1.1D-16, 7.5D-50, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497279 31 C s 315 0.497279 32 C s + 537 0.497279 53 C s 551 0.497279 54 C s + + Vector 31 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=b1g + MO Center= -6.6D-16, -2.5D-16, 5.4D-48, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497389 31 C s 315 -0.497389 32 C s + 537 -0.497389 53 C s 551 0.497389 54 C s + + Vector 32 Occ=2.000000D+00 E=-1.013196D+01 Symmetry=b2u + MO Center= -8.9D-16, -4.9D-17, -3.0D-31, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 301 0.497390 31 C s 315 -0.497390 32 C s + 537 0.497390 53 C s 551 -0.497390 54 C s + + Vector 33 Occ=2.000000D+00 E=-1.011448D+01 Symmetry=ag + MO Center= 6.6D-15, -6.6D-17, -4.6D-34, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497239 7 C s 51 0.497239 8 C s + 801 0.497239 77 C s 815 0.497239 78 C s + + Vector 34 Occ=2.000000D+00 E=-1.011448D+01 Symmetry=b3u + MO Center= -1.2D-14, -5.0D-17, -1.5D-50, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497239 7 C s 51 0.497239 8 C s + 801 -0.497239 77 C s 815 -0.497239 78 C s + + Vector 35 Occ=2.000000D+00 E=-1.011447D+01 Symmetry=b2u + MO Center= 1.9D-15, 2.5D-16, -2.7D-49, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497334 7 C s 51 -0.497334 8 C s + 801 0.497334 77 C s 815 -0.497334 78 C s + + Vector 36 Occ=2.000000D+00 E=-1.011447D+01 Symmetry=b1g + MO Center= -1.5D-16, -2.9D-16, -5.2D-49, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.497334 7 C s 51 -0.497334 8 C s + 801 -0.497334 77 C s 815 0.497334 78 C s + + Vector 37 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=b2u + MO Center= 5.1D-15, -2.4D-16, -8.9D-51, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497374 9 C s 79 -0.497374 10 C s + 773 0.497374 75 C s 787 -0.497374 76 C s + + Vector 38 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=b1g + MO Center= -1.2D-15, 1.5D-16, 9.1D-50, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497374 9 C s 79 -0.497374 10 C s + 773 -0.497374 75 C s 787 0.497374 76 C s + + Vector 39 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=ag + MO Center= -5.9D-15, 3.3D-16, 1.5D-33, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497359 9 C s 79 0.497359 10 C s + 773 0.497359 75 C s 787 0.497359 76 C s + + Vector 40 Occ=2.000000D+00 E=-1.010157D+01 Symmetry=b3u + MO Center= 3.2D-15, -1.9D-16, 7.6D-52, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.497359 9 C s 79 0.497359 10 C s + 773 -0.497359 75 C s 787 -0.497359 76 C s + + Vector 41 Occ=2.000000D+00 E=-1.010047D+01 Symmetry=b2u + MO Center= -2.4D-21, 8.9D-17, -6.5D-49, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 419 0.703401 42 C s 433 -0.703401 43 C s + 420 0.029057 42 C s 434 -0.029057 43 C s + 424 -0.028763 42 C s 438 0.028763 43 C s + + Vector 42 Occ=2.000000D+00 E=-1.010044D+01 Symmetry=ag + MO Center= -4.8D-20, 4.1D-16, -1.1D-48, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 419 0.703376 42 C s 433 0.703376 43 C s + 420 0.028575 42 C s 434 0.028575 43 C s + 424 -0.027307 42 C s 438 -0.027307 43 C s + + Vector 43 Occ=2.000000D+00 E=-1.009582D+01 Symmetry=b1g + MO Center= -1.8D-15, -9.7D-17, 5.3D-33, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497383 29 C s 287 -0.497383 30 C s + 565 -0.497383 55 C s 579 0.497383 56 C s + + Vector 44 Occ=2.000000D+00 E=-1.009582D+01 Symmetry=b2u + MO Center= -8.9D-16, 3.4D-17, -6.6D-50, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497384 29 C s 287 -0.497384 30 C s + 565 0.497384 55 C s 579 -0.497384 56 C s + + Vector 45 Occ=2.000000D+00 E=-1.009581D+01 Symmetry=b3u + MO Center= -3.1D-15, 2.8D-16, -9.2D-34, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497375 29 C s 287 0.497375 30 C s + 565 -0.497375 55 C s 579 -0.497375 56 C s + + Vector 46 Occ=2.000000D+00 E=-1.009581D+01 Symmetry=ag + MO Center= -3.6D-15, 4.6D-16, -2.6D-50, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 273 0.497375 29 C s 287 0.497375 30 C s + 565 0.497375 55 C s 579 0.497375 56 C s + + Vector 47 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=b1g + MO Center= -6.0D-17, 2.5D-17, -1.2D-51, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496155 16 C s 153 -0.496155 17 C s + 699 -0.496155 68 C s 713 0.496155 69 C s + 199 0.034818 22 C s 213 -0.034818 23 C s + 639 -0.034818 62 C s 653 0.034818 63 C s + + Vector 48 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=b2u + MO Center= -8.1D-15, 2.2D-16, -8.6D-34, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496155 16 C s 153 -0.496155 17 C s + 699 0.496155 68 C s 713 -0.496155 69 C s + 199 0.034820 22 C s 213 -0.034820 23 C s + 639 0.034820 62 C s 653 -0.034820 63 C s + + Vector 49 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=b3u + MO Center= 3.2D-15, -7.0D-17, 1.0D-34, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496161 16 C s 153 0.496161 17 C s + 699 -0.496161 68 C s 713 -0.496161 69 C s + 199 0.034717 22 C s 213 0.034717 23 C s + 639 -0.034717 62 C s 653 -0.034717 63 C s + + Vector 50 Occ=2.000000D+00 E=-1.009487D+01 Symmetry=ag + MO Center= 3.3D-15, 6.8D-16, 6.7D-35, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 0.496161 16 C s 153 0.496161 17 C s + 699 0.496161 68 C s 713 0.496161 69 C s + 199 0.034718 22 C s 213 0.034718 23 C s + 639 0.034718 62 C s 653 0.034718 63 C s + + Vector 51 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=b2u + MO Center= 1.0D-15, 1.6D-16, 5.7D-50, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496160 22 C s 213 -0.496160 23 C s + 639 0.496160 62 C s 653 -0.496160 63 C s + 139 -0.034908 16 C s 153 0.034908 17 C s + 699 -0.034908 68 C s 713 0.034908 69 C s + + Vector 52 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=b1g + MO Center= -2.8D-15, -1.0D-16, 5.9D-34, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496160 22 C s 213 -0.496160 23 C s + 639 -0.496160 62 C s 653 0.496160 63 C s + 139 -0.034906 16 C s 153 0.034906 17 C s + 699 0.034906 68 C s 713 -0.034906 69 C s + + Vector 53 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=b3u + MO Center= -5.8D-16, -5.6D-16, 2.4D-34, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496165 22 C s 213 0.496165 23 C s + 639 -0.496165 62 C s 653 -0.496165 63 C s + 139 -0.034807 16 C s 153 -0.034807 17 C s + 699 0.034807 68 C s 713 0.034807 69 C s + + Vector 54 Occ=2.000000D+00 E=-1.009202D+01 Symmetry=ag + MO Center= -2.9D-16, 2.8D-17, 1.6D-34, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 199 0.496165 22 C s 213 0.496165 23 C s + 639 0.496165 62 C s 653 0.496165 63 C s + 139 -0.034807 16 C s 153 -0.034807 17 C s + 699 -0.034807 68 C s 713 -0.034807 69 C s + + Vector 55 Occ=2.000000D+00 E=-1.007881D+01 Symmetry=b3u + MO Center= 7.1D-15, 1.0D-16, -8.9D-35, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497327 3 C s 19 0.497327 4 C s + 833 -0.497327 81 C s 847 -0.497327 82 C s + + Vector 56 Occ=2.000000D+00 E=-1.007881D+01 Symmetry=ag + MO Center= -1.2D-14, 3.0D-17, 3.1D-50, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497327 3 C s 19 0.497327 4 C s + 833 0.497327 81 C s 847 0.497327 82 C s + + Vector 57 Occ=2.000000D+00 E=-1.007834D+01 Symmetry=b2u + MO Center= 1.8D-15, -1.9D-17, 3.1D-35, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497440 3 C s 19 -0.497440 4 C s + 833 0.497440 81 C s 847 -0.497440 82 C s + 10 -0.026752 3 C s 24 0.026752 4 C s + 838 -0.026752 81 C s 852 0.026752 82 C s + + Vector 58 Occ=2.000000D+00 E=-1.007834D+01 Symmetry=b1g + MO Center= -5.6D-15, 2.7D-17, 3.4D-34, r^2= 1.4D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.497440 3 C s 19 -0.497440 4 C s + 833 -0.497440 81 C s 847 0.497440 82 C s + 10 -0.026752 3 C s 24 0.026752 4 C s + 838 0.026752 81 C s 852 -0.026752 82 C s + + Vector 59 Occ=2.000000D+00 E=-1.111247D+00 Symmetry=ag + MO Center= 1.0D-15, 2.1D-17, -4.9D-29, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.134214 37 N s 380 0.134214 38 N s + 482 0.134214 47 N s 496 0.134214 48 N s + 362 0.128738 37 N s 376 0.128738 38 N s + 478 0.128738 47 N s 492 0.128738 48 N s + 334 0.113223 35 C s 348 0.113223 36 C s + + Vector 60 Occ=2.000000D+00 E=-1.107598D+00 Symmetry=b3u + MO Center= -4.4D-16, -3.3D-17, 2.9D-45, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.137539 37 N s 380 0.137539 38 N s + 482 -0.137539 47 N s 496 -0.137539 48 N s + 362 0.122442 37 N s 376 0.122442 38 N s + 478 -0.122442 47 N s 492 -0.122442 48 N s + 334 0.114669 35 C s 348 0.114669 36 C s + + Vector 61 Occ=2.000000D+00 E=-1.098707D+00 Symmetry=ag + MO Center= 2.4D-15, -1.8D-16, -4.8D-49, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.180622 20 N s 190 0.180622 21 N s + 672 0.180622 64 N s 686 0.180622 65 N s + 172 0.155724 20 N s 186 0.155724 21 N s + 668 0.155724 64 N s 682 0.155724 65 N s + 228 0.082799 24 C s 242 0.082799 25 C s + + Vector 62 Occ=2.000000D+00 E=-1.098198D+00 Symmetry=b3u + MO Center= 1.8D-15, 1.1D-16, 1.2D-46, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.175778 20 N s 190 0.175778 21 N s + 672 -0.175778 64 N s 686 -0.175778 65 N s + 172 0.151319 20 N s 186 0.151319 21 N s + 668 -0.151319 64 N s 682 -0.151319 65 N s + 112 0.080390 14 C s 126 0.080390 15 C s + + Vector 63 Occ=2.000000D+00 E=-1.097434D+00 Symmetry=b2u + MO Center= -4.3D-16, -2.3D-16, 3.3D-45, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.188984 20 N s 190 -0.188984 21 N s + 672 0.188984 64 N s 686 -0.188984 65 N s + 172 0.161701 20 N s 186 -0.161701 21 N s + 668 0.161701 64 N s 682 -0.161701 65 N s + 228 0.087237 24 C s 242 -0.087237 25 C s + + Vector 64 Occ=2.000000D+00 E=-1.097433D+00 Symmetry=b1g + MO Center= -1.0D-15, -1.2D-17, 1.3D-46, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.189000 20 N s 190 -0.189000 21 N s + 672 -0.189000 64 N s 686 0.189000 65 N s + 172 0.161700 20 N s 186 -0.161700 21 N s + 668 -0.161700 64 N s 682 0.161700 65 N s + 228 0.087237 24 C s 242 -0.087237 25 C s + + Vector 65 Occ=2.000000D+00 E=-1.059452D+00 Symmetry=ag + MO Center= 4.4D-16, 4.5D-17, 2.1D-45, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.201677 28 N s 598 0.201677 57 N s + 260 0.185535 28 N s 594 0.185535 57 N s + 302 0.114003 31 C s 316 0.114003 32 C s + 538 0.114003 53 C s 552 0.114003 54 C s + 259 -0.093724 28 N s 593 -0.093724 57 N s + + Vector 66 Occ=2.000000D+00 E=-1.055451D+00 Symmetry=b3u + MO Center= -2.0D-15, -6.0D-18, 5.3D-46, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.190145 28 N s 598 -0.190145 57 N s + 260 0.177511 28 N s 594 -0.177511 57 N s + 302 0.106219 31 C s 316 0.106219 32 C s + 538 -0.106219 53 C s 552 -0.106219 54 C s + 259 -0.089463 28 N s 593 0.089463 57 N s + + Vector 67 Occ=2.000000D+00 E=-1.051187D+00 Symmetry=ag + MO Center= -4.4D-15, 6.9D-18, -2.4D-47, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.199721 11 N s 764 0.199721 74 N s + 94 0.192836 11 N s 760 0.192836 74 N s + 38 0.129133 7 C s 52 0.129133 8 C s + 802 0.129133 77 C s 816 0.129133 78 C s + 93 -0.097554 11 N s 759 -0.097554 74 N s + + Vector 68 Occ=2.000000D+00 E=-1.051004D+00 Symmetry=b3u + MO Center= 4.7D-15, -1.6D-17, -3.9D-46, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.189748 11 N s 764 -0.189748 74 N s + 94 0.182957 11 N s 760 -0.182957 74 N s + 38 0.122352 7 C s 52 0.122352 8 C s + 802 -0.122352 77 C s 816 -0.122352 78 C s + 93 -0.092550 11 N s 759 0.092550 74 N s + + Vector 69 Occ=2.000000D+00 E=-1.034225D+00 Symmetry=b2u + MO Center= 8.6D-16, -7.4D-18, 1.8D-40, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.202293 37 N s 380 -0.202293 38 N s + 482 0.202293 47 N s 496 -0.202293 48 N s + 362 0.184078 37 N s 376 -0.184078 38 N s + 478 0.184078 47 N s 492 -0.184078 48 N s + 361 -0.091080 37 N s 375 0.091080 38 N s + + Vector 70 Occ=2.000000D+00 E=-1.030576D+00 Symmetry=b1g + MO Center= -5.0D-16, 7.8D-17, -1.4D-46, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.215347 37 N s 380 -0.215347 38 N s + 482 -0.215347 47 N s 496 0.215347 48 N s + 362 0.187609 37 N s 376 -0.187609 38 N s + 478 -0.187609 47 N s 492 0.187609 48 N s + 361 -0.093074 37 N s 375 0.093074 38 N s + + Vector 71 Occ=2.000000D+00 E=-9.644770D-01 Symmetry=ag + MO Center= 5.6D-17, 3.1D-17, 1.2D-28, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 420 0.160016 42 C s 434 0.160016 43 C s + 390 0.125766 39 C s 404 0.125766 40 C s + 450 0.125766 45 C s 464 0.125766 46 C s + 424 0.099451 42 C s 438 0.099451 43 C s + 334 -0.088990 35 C s 348 -0.088990 36 C s + + Vector 72 Occ=2.000000D+00 E=-9.347488D-01 Symmetry=b2u + MO Center= 2.1D-15, 3.0D-16, 2.9D-46, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 274 0.103238 29 C s 288 -0.103238 30 C s + 566 0.103238 55 C s 580 -0.103238 56 C s + 66 -0.089437 9 C s 80 0.089437 10 C s + 774 -0.089437 75 C s 788 0.089437 76 C s + 228 0.084713 24 C s 242 -0.084713 25 C s + + Vector 73 Occ=2.000000D+00 E=-9.341074D-01 Symmetry=b1g + MO Center= 2.4D-15, 1.2D-16, -2.0D-47, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 274 0.101985 29 C s 288 -0.101985 30 C s + 566 -0.101985 55 C s 580 0.101985 56 C s + 66 -0.092485 9 C s 80 0.092485 10 C s + 774 0.092485 75 C s 788 -0.092485 76 C s + 228 0.086012 24 C s 242 -0.086012 25 C s + + Vector 74 Occ=2.000000D+00 E=-9.110625D-01 Symmetry=b3u + MO Center= -7.8D-16, -1.2D-16, -1.5D-40, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 0.106684 14 C s 126 0.106684 15 C s + 228 -0.107203 24 C s 242 -0.107203 25 C s + 612 0.107203 60 C s 626 0.107203 61 C s + 728 -0.106684 70 C s 742 -0.106684 71 C s + 274 -0.094469 29 C s 288 -0.094469 30 C s + + Vector 75 Occ=2.000000D+00 E=-9.109002D-01 Symmetry=ag + MO Center= 0.0D+00, 1.5D-16, 4.9D-32, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 228 -0.107917 24 C s 242 -0.107917 25 C s + 612 -0.107917 60 C s 626 -0.107917 61 C s + 112 0.105774 14 C s 126 0.105774 15 C s + 728 0.105774 70 C s 742 0.105774 71 C s + 274 -0.095090 29 C s 288 -0.095090 30 C s + + Vector 76 Occ=2.000000D+00 E=-9.056003D-01 Symmetry=b2u + MO Center= -4.4D-16, 5.2D-17, 6.9D-25, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.099441 9 C s 80 -0.099441 10 C s + 774 0.099441 75 C s 788 -0.099441 76 C s + 38 0.089474 7 C s 52 -0.089474 8 C s + 302 0.089903 31 C s 316 -0.089903 32 C s + 538 0.089903 53 C s 552 -0.089903 54 C s + + Vector 77 Occ=2.000000D+00 E=-9.037490D-01 Symmetry=b1g + MO Center= -1.3D-15, 4.9D-17, 1.0D-46, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.088687 9 C s 80 -0.088687 10 C s + 774 -0.088687 75 C s 788 0.088687 76 C s + 302 0.085681 31 C s 316 -0.085681 32 C s + 538 -0.085681 53 C s 552 0.085681 54 C s + 38 0.084038 7 C s 52 -0.084038 8 C s + + Vector 78 Occ=2.000000D+00 E=-9.031288D-01 Symmetry=b3u + MO Center= -3.6D-16, 1.8D-16, 1.9D-40, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.130614 20 N s 190 0.130614 21 N s + 672 -0.130614 64 N s 686 -0.130614 65 N s + 140 -0.117888 16 C s 154 -0.117888 17 C s + 200 -0.117736 22 C s 214 -0.117736 23 C s + 640 0.117736 62 C s 654 0.117736 63 C s + + Vector 79 Occ=2.000000D+00 E=-9.026790D-01 Symmetry=ag + MO Center= 1.4D-17, 2.4D-16, -2.9D-30, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.133356 20 N s 190 0.133356 21 N s + 672 0.133356 64 N s 686 0.133356 65 N s + 140 -0.120772 16 C s 154 -0.120772 17 C s + 700 -0.120772 68 C s 714 -0.120772 69 C s + 200 -0.118067 22 C s 214 -0.118067 23 C s + + Vector 80 Occ=2.000000D+00 E=-9.004007D-01 Symmetry=b2u + MO Center= 9.7D-16, -1.4D-16, -1.5D-40, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.141301 20 N s 190 -0.141301 21 N s + 672 0.141301 64 N s 686 -0.141301 65 N s + 172 0.116578 20 N s 186 -0.116578 21 N s + 668 0.116578 64 N s 682 -0.116578 65 N s + 140 -0.113347 16 C s 154 0.113347 17 C s + + Vector 81 Occ=2.000000D+00 E=-8.997794D-01 Symmetry=b1g + MO Center= -2.0D-15, 7.1D-17, -9.1D-42, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.139466 20 N s 190 -0.139466 21 N s + 672 -0.139466 64 N s 686 0.139466 65 N s + 172 0.114821 20 N s 186 -0.114821 21 N s + 668 -0.114821 64 N s 682 0.114821 65 N s + 140 -0.098739 16 C s 154 0.098739 17 C s + + Vector 82 Occ=2.000000D+00 E=-8.834550D-01 Symmetry=b3u + MO Center= -3.3D-16, 5.4D-18, -3.5D-41, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 390 0.143973 39 C s 404 0.143973 40 C s + 450 -0.143973 45 C s 464 -0.143973 46 C s + 264 0.136358 28 N s 598 -0.136358 57 N s + 334 -0.134406 35 C s 348 -0.134406 36 C s + 506 0.134406 49 C s 520 0.134406 50 C s + + Vector 83 Occ=2.000000D+00 E=-8.724699D-01 Symmetry=b2u + MO Center= 2.5D-16, -1.1D-16, 2.7D-39, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 420 0.204166 42 C s 434 -0.204166 43 C s + 424 0.172085 42 C s 438 -0.172085 43 C s + 419 -0.108848 42 C s 433 0.108848 43 C s + 390 0.095414 39 C s 404 -0.095414 40 C s + 450 0.095414 45 C s 464 -0.095414 46 C s + + Vector 84 Occ=2.000000D+00 E=-8.657147D-01 Symmetry=ag + MO Center= 5.1D-15, 4.2D-17, 5.0D-32, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.178424 3 C s 20 0.178424 4 C s + 834 0.178424 81 C s 848 0.178424 82 C s + 98 -0.176437 11 N s 764 -0.176437 74 N s + 94 -0.158166 11 N s 760 -0.158166 74 N s + 10 0.143438 3 C s 24 0.143438 4 C s + + Vector 85 Occ=2.000000D+00 E=-8.656927D-01 Symmetry=b3u + MO Center= 3.3D-15, -1.2D-17, -3.3D-41, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.178317 3 C s 20 0.178317 4 C s + 834 -0.178317 81 C s 848 -0.178317 82 C s + 98 -0.176744 11 N s 764 0.176744 74 N s + 94 -0.158391 11 N s 760 0.158391 74 N s + 10 0.143407 3 C s 24 0.143407 4 C s + + Vector 86 Occ=2.000000D+00 E=-8.560512D-01 Symmetry=ag + MO Center= 1.7D-15, -6.3D-17, 2.6D-31, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.121431 9 C s 80 0.121431 10 C s + 774 0.121431 75 C s 788 0.121431 76 C s + 274 0.120762 29 C s 288 0.120762 30 C s + 566 0.120762 55 C s 580 0.120762 56 C s + 70 0.082193 9 C s 84 0.082193 10 C s + + Vector 87 Occ=2.000000D+00 E=-8.557781D-01 Symmetry=b3u + MO Center= -2.2D-15, 1.3D-16, -2.5D-24, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.122781 9 C s 80 0.122781 10 C s + 774 -0.122781 75 C s 788 -0.122781 76 C s + 274 0.120101 29 C s 288 0.120101 30 C s + 566 -0.120101 55 C s 580 -0.120101 56 C s + 70 0.083434 9 C s 84 0.083434 10 C s + + Vector 88 Occ=2.000000D+00 E=-8.357565D-01 Symmetry=b1g + MO Center= 3.0D-15, 7.5D-17, -3.6D-41, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 228 0.094866 24 C s 242 -0.094866 25 C s + 612 -0.094866 60 C s 626 0.094866 61 C s + 38 0.093212 7 C s 52 -0.093212 8 C s + 802 -0.093212 77 C s 816 0.093212 78 C s + 302 -0.090304 31 C s 316 0.090304 32 C s + + Vector 89 Occ=2.000000D+00 E=-8.291607D-01 Symmetry=b2u + MO Center= -2.7D-15, -1.0D-16, -7.4D-42, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 302 -0.095509 31 C s 316 0.095509 32 C s + 538 -0.095509 53 C s 552 0.095509 54 C s + 38 0.093474 7 C s 52 -0.093474 8 C s + 802 0.093474 77 C s 816 -0.093474 78 C s + 112 -0.088071 14 C s 126 0.088071 15 C s + + Vector 90 Occ=2.000000D+00 E=-8.283836D-01 Symmetry=ag + MO Center= -6.7D-16, 5.3D-18, -3.2D-40, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.166152 28 N s 598 0.166152 57 N s + 260 0.147398 28 N s 594 0.147398 57 N s + 334 -0.126318 35 C s 348 -0.126318 36 C s + 506 -0.126318 49 C s 520 -0.126318 50 C s + 338 -0.118253 35 C s 352 -0.118253 36 C s + + Vector 91 Occ=2.000000D+00 E=-7.806328D-01 Symmetry=b1g + MO Center= 2.2D-15, -6.2D-17, 1.5D-41, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 363 0.121830 37 N px 377 -0.121830 38 N px + 479 0.121830 47 N px 493 -0.121830 48 N px + 421 -0.097714 42 C px 435 0.097714 43 C px + 390 0.094925 39 C s 404 -0.094925 40 C s + 450 -0.094925 45 C s 464 0.094925 46 C s + + Vector 92 Occ=2.000000D+00 E=-7.771043D-01 Symmetry=b3u + MO Center= -8.9D-16, -3.4D-17, 4.9D-41, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.144196 28 N s 598 -0.144196 57 N s + 366 0.121518 37 N s 380 0.121518 38 N s + 482 -0.121518 47 N s 496 -0.121518 48 N s + 260 0.118963 28 N s 594 -0.118963 57 N s + 390 -0.117004 39 C s 404 -0.117004 40 C s + + Vector 93 Occ=2.000000D+00 E=-7.741522D-01 Symmetry=ag + MO Center= 0.0D+00, -5.0D-17, -6.4D-25, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.080101 9 C s 80 -0.080101 10 C s + 774 -0.080101 75 C s 788 -0.080101 76 C s + 304 -0.079396 31 C py 318 0.079396 32 C py + 540 -0.079396 53 C py 554 0.079396 54 C py + 228 -0.078691 24 C s 242 -0.078691 25 C s + + Vector 94 Occ=2.000000D+00 E=-7.738052D-01 Symmetry=b3u + MO Center= -3.0D-15, -5.5D-17, 1.3D-40, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 336 0.086567 35 C py 350 -0.086567 36 C py + 508 -0.086567 49 C py 522 0.086567 50 C py + 66 0.075289 9 C s 80 0.075289 10 C s + 228 0.075427 24 C s 242 0.075427 25 C s + 612 -0.075427 60 C s 626 -0.075427 61 C s + + Vector 95 Occ=2.000000D+00 E=-7.632275D-01 Symmetry=b2u + MO Center= -4.4D-16, -6.0D-17, -3.1D-29, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 302 0.080851 31 C s 316 -0.080851 32 C s + 538 0.080851 53 C s 552 -0.080851 54 C s + 38 0.080169 7 C s 52 -0.080169 8 C s + 802 0.080169 77 C s 816 -0.080169 78 C s + 229 -0.075207 24 C px 243 0.075207 25 C px + + Vector 96 Occ=2.000000D+00 E=-7.473742D-01 Symmetry=b1g + MO Center= -2.2D-16, -5.1D-17, -5.6D-41, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.103822 28 N py 596 -0.103822 57 N py + 363 -0.100779 37 N px 377 0.100779 38 N px + 479 -0.100779 47 N px 493 0.100779 48 N px + 421 0.095576 42 C px 435 -0.095576 43 C px + 302 -0.085632 31 C s 316 0.085632 32 C s + + Vector 97 Occ=2.000000D+00 E=-7.306024D-01 Symmetry=ag + MO Center= 0.0D+00, 1.3D-16, 3.0D-41, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 392 0.174929 39 C py 406 -0.174929 40 C py + 452 0.174929 45 C py 466 -0.174929 46 C py + 420 -0.159721 42 C s 434 -0.159721 43 C s + 424 -0.119666 42 C s 438 -0.119666 43 C s + 417 -0.100735 41 H s 447 -0.100735 44 H s + + Vector 98 Occ=2.000000D+00 E=-7.112959D-01 Symmetry=ag + MO Center= -3.1D-16, 2.8D-17, -3.5D-24, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.160555 20 N py 188 -0.160555 21 N py + 670 0.160555 64 N py 684 -0.160555 65 N py + 167 0.095003 18 H s 169 0.095003 19 H s + 695 0.095003 66 H s 697 0.095003 67 H s + 142 -0.079446 16 C py 156 0.079446 17 C py + + Vector 99 Occ=2.000000D+00 E=-7.108901D-01 Symmetry=b3u + MO Center= -1.2D-15, -5.6D-17, 2.9D-41, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.158740 20 N py 188 -0.158740 21 N py + 670 -0.158740 64 N py 684 0.158740 65 N py + 167 0.094451 18 H s 169 0.094451 19 H s + 695 -0.094451 66 H s 697 -0.094451 67 H s + 142 -0.080141 16 C py 156 0.080141 17 C py + + Vector 100 Occ=2.000000D+00 E=-7.074822D-01 Symmetry=b2u + MO Center= 6.1D-16, -4.5D-17, -1.8D-23, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -0.091115 16 C s 154 0.091115 17 C s + 230 -0.090959 24 C py 244 -0.090959 25 C py + 614 -0.090959 60 C py 628 -0.090959 61 C py + 700 -0.091115 68 C s 714 0.091115 69 C s + 424 0.085460 42 C s 438 -0.085460 43 C s + + Vector 101 Occ=2.000000D+00 E=-7.032950D-01 Symmetry=b1g + MO Center= 3.8D-15, 6.9D-17, 5.9D-21, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.121587 20 N py 188 0.121587 21 N py + 670 -0.121587 64 N py 684 -0.121587 65 N py + 200 0.102318 22 C s 214 -0.102318 23 C s + 640 -0.102318 62 C s 654 0.102318 63 C s + 204 0.086431 22 C s 218 -0.086431 23 C s + + Vector 102 Occ=2.000000D+00 E=-7.024383D-01 Symmetry=b2u + MO Center= -1.5D-15, -9.7D-17, -6.3D-38, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.161853 20 N py 188 0.161853 21 N py + 670 0.161853 64 N py 684 0.161853 65 N py + 178 0.096574 20 N py 192 0.096574 21 N py + 674 0.096574 64 N py 688 0.096574 65 N py + 167 0.088651 18 H s 169 -0.088651 19 H s + + Vector 103 Occ=2.000000D+00 E=-6.959756D-01 Symmetry=b3u + MO Center= 2.2D-16, -1.4D-17, -2.7D-38, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.112126 20 N px 187 0.112126 21 N px + 669 0.112126 64 N px 683 0.112126 65 N px + 230 0.093921 24 C py 244 -0.093921 25 C py + 614 -0.093921 60 C py 628 0.093921 61 C py + 114 -0.090103 14 C py 128 0.090103 15 C py + + Vector 104 Occ=2.000000D+00 E=-6.958708D-01 Symmetry=b1g + MO Center= 3.6D-16, 1.2D-16, -1.6D-37, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.122260 20 N py 188 0.122260 21 N py + 670 -0.122260 64 N py 684 -0.122260 65 N py + 173 0.097926 20 N px 187 -0.097926 21 N px + 669 0.097926 64 N px 683 -0.097926 65 N px + 140 0.094498 16 C s 154 -0.094498 17 C s + + Vector 105 Occ=2.000000D+00 E=-6.933540D-01 Symmetry=ag + MO Center= 6.4D-16, -1.0D-16, -3.1D-25, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 173 0.146785 20 N px 187 0.146785 21 N px + 669 -0.146785 64 N px 683 -0.146785 65 N px + 230 0.108878 24 C py 244 -0.108878 25 C py + 614 0.108878 60 C py 628 -0.108878 61 C py + 114 -0.105194 14 C py 128 0.105194 15 C py + + Vector 106 Occ=2.000000D+00 E=-6.890705D-01 Symmetry=b3u + MO Center= -1.1D-16, -2.1D-17, 1.8D-24, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 229 0.101208 24 C px 243 0.101208 25 C px + 613 0.101208 60 C px 627 0.101208 61 C px + 67 0.089644 9 C px 81 0.089644 10 C px + 775 0.089644 75 C px 789 0.089644 76 C px + 173 -0.088959 20 N px 187 -0.088959 21 N px + + Vector 107 Occ=2.000000D+00 E=-6.877520D-01 Symmetry=b2u + MO Center= 3.1D-15, -1.7D-17, 2.9D-39, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.139357 29 C s 292 -0.139357 30 C s + 570 0.139357 55 C s 584 -0.139357 56 C s + 173 -0.134914 20 N px 187 0.134914 21 N px + 669 0.134914 64 N px 683 -0.134914 65 N px + 70 -0.125074 9 C s 84 0.125074 10 C s + + Vector 108 Occ=2.000000D+00 E=-6.864675D-01 Symmetry=b1g + MO Center= -2.2D-16, 9.3D-17, -5.5D-24, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.145342 29 C s 292 -0.145342 30 C s + 570 -0.145342 55 C s 584 0.145342 56 C s + 70 -0.126103 9 C s 84 0.126103 10 C s + 262 0.126354 28 N py 596 -0.126354 57 N py + 778 0.126103 75 C s 792 -0.126103 76 C s + + Vector 109 Occ=2.000000D+00 E=-6.847187D-01 Symmetry=ag + MO Center= -6.7D-16, -6.9D-18, -1.1D-38, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 336 0.097834 35 C py 350 -0.097834 36 C py + 508 0.097834 49 C py 522 -0.097834 50 C py + 229 0.095435 24 C px 243 0.095435 25 C px + 613 -0.095435 60 C px 627 -0.095435 61 C px + 174 0.081391 20 N py 188 -0.081391 21 N py + + Vector 110 Occ=2.000000D+00 E=-6.754874D-01 Symmetry=b2u + MO Center= 2.5D-09, -4.2D-10, 2.2D-12, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.151556 28 N py 596 0.151556 57 N py + 424 0.148927 42 C s 438 -0.148927 43 C s + 363 -0.125860 37 N px 377 0.125860 38 N px + 479 0.125860 47 N px 493 -0.125860 48 N px + 303 0.091488 31 C px 317 -0.091488 32 C px + + Vector 111 Occ=2.000000D+00 E=-6.654693D-01 Symmetry=ag + MO Center= 1.1D-16, 3.8D-10, -1.0D-22, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 363 0.201325 37 N px 377 0.201325 38 N px + 479 -0.201325 47 N px 493 -0.201325 48 N px + 391 -0.136825 39 C px 405 -0.136825 40 C px + 451 0.136825 45 C px 465 0.136825 46 C px + 335 -0.118745 35 C px 349 -0.118745 36 C px + + Vector 112 Occ=2.000000D+00 E=-6.576746D-01 Symmetry=b1g + MO Center= -9.8D-10, -6.2D-17, 5.9D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.182397 11 N py 762 -0.182397 74 N py + 39 -0.125630 7 C px 53 0.125630 8 C px + 803 -0.125630 77 C px 817 0.125630 78 C px + 6 0.094429 3 C s 20 -0.094429 4 C s + 834 -0.094429 81 C s 848 0.094429 82 C s + + Vector 113 Occ=2.000000D+00 E=-6.564719D-01 Symmetry=b2u + MO Center= 4.6D-15, -9.7D-17, 1.0D-23, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.173408 11 N py 762 0.173408 74 N py + 39 -0.120585 7 C px 53 0.120585 8 C px + 803 0.120585 77 C px 817 -0.120585 78 C px + 6 0.092921 3 C s 20 -0.092921 4 C s + 834 0.092921 81 C s 848 -0.092921 82 C s + + Vector 114 Occ=2.000000D+00 E=-6.525572D-01 Symmetry=b3u + MO Center= 1.1D-16, -2.7D-17, 1.2D-24, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 392 0.187999 39 C py 406 -0.187999 40 C py + 452 -0.187999 45 C py 466 0.187999 46 C py + 366 -0.105797 37 N s 380 -0.105797 38 N s + 482 0.105797 47 N s 496 0.105797 48 N s + 421 0.104356 42 C px 435 0.104356 43 C px + + Vector 115 Occ=2.000000D+00 E=-6.238732D-01 Symmetry=b1g + MO Center= -1.5D-09, -2.9D-17, -3.8D-23, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.186255 28 N py 596 -0.186255 57 N py + 303 0.143319 31 C px 317 -0.143319 32 C px + 539 0.143319 53 C px 553 -0.143319 54 C px + 421 -0.106036 42 C px 435 0.106036 43 C px + 275 0.097260 29 C px 289 -0.097260 30 C px + + Vector 116 Occ=2.000000D+00 E=-6.236365D-01 Symmetry=ag + MO Center= 1.2D-15, 2.9D-11, 6.4D-24, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.122731 3 C px 21 0.122731 4 C px + 835 -0.122731 81 C px 849 -0.122731 82 C px + 98 -0.107248 11 N s 764 -0.107248 74 N s + 173 -0.094939 20 N px 187 -0.094939 21 N px + 669 0.094939 64 N px 683 0.094939 65 N px + + Vector 117 Occ=2.000000D+00 E=-6.230504D-01 Symmetry=b3u + MO Center= 1.9D-15, 1.1D-17, -6.5D-25, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.118803 3 C px 21 0.118803 4 C px + 835 0.118803 81 C px 849 0.118803 82 C px + 336 0.108636 35 C py 350 -0.108636 36 C py + 508 -0.108636 49 C py 522 0.108636 50 C py + 98 -0.102868 11 N s 764 0.102868 74 N s + + Vector 118 Occ=2.000000D+00 E=-6.102519D-01 Symmetry=b3u + MO Center= 5.1D-16, -4.2D-17, 9.7D-26, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.152790 3 C px 21 0.152790 4 C px + 835 0.152790 81 C px 849 0.152790 82 C px + 98 -0.090111 11 N s 764 0.090111 74 N s + 1 -0.088424 1 H s 3 -0.088424 2 H s + 861 0.088424 83 H s 863 0.088424 84 H s + + Vector 119 Occ=2.000000D+00 E=-6.099353D-01 Symmetry=ag + MO Center= -2.3D-15, 6.2D-13, -2.4D-25, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.151375 3 C px 21 0.151375 4 C px + 835 -0.151375 81 C px 849 -0.151375 82 C px + 68 -0.093442 9 C py 82 0.093442 10 C py + 776 -0.093442 75 C py 790 0.093442 76 C py + 1 -0.088415 1 H s 3 -0.088415 2 H s + + Vector 120 Occ=2.000000D+00 E=-6.081546D-01 Symmetry=b2u + MO Center= -8.9D-16, 3.6D-17, -3.1D-24, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.133752 28 N py 596 0.133752 57 N py + 275 0.121552 29 C px 289 -0.121552 30 C px + 567 -0.121552 55 C px 581 0.121552 56 C px + 70 0.114672 9 C s 84 -0.114672 10 C s + 778 0.114672 75 C s 792 -0.114672 76 C s + + Vector 121 Occ=2.000000D+00 E=-5.890751D-01 Symmetry=b1g + MO Center= -1.0D-10, 2.8D-17, 1.3D-23, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.121245 29 C s 292 -0.121245 30 C s + 570 -0.121245 55 C s 584 0.121245 56 C s + 338 -0.116594 35 C s 352 0.116594 36 C s + 510 0.116594 49 C s 524 -0.116594 50 C s + 421 0.111094 42 C px 435 -0.111094 43 C px + + Vector 122 Occ=2.000000D+00 E=-5.888013D-01 Symmetry=b3u + MO Center= 2.0D-15, -1.4D-17, 4.3D-26, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 391 -0.131014 39 C px 405 -0.131014 40 C px + 451 -0.131014 45 C px 465 -0.131014 46 C px + 363 0.127553 37 N px 377 0.127553 38 N px + 479 0.127553 47 N px 493 0.127553 48 N px + 276 0.124294 29 C py 290 -0.124294 30 C py + + Vector 123 Occ=2.000000D+00 E=-5.875580D-01 Symmetry=b1u + MO Center= 1.6D-08, -1.8D-10, -3.2D-12, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.141501 37 N pz 379 0.141501 38 N pz + 481 0.141501 47 N pz 495 0.141501 48 N pz + 337 0.140488 35 C pz 351 0.140488 36 C pz + 509 0.140488 49 C pz 523 0.140488 50 C pz + 393 0.130421 39 C pz 407 0.130421 40 C pz + + Vector 124 Occ=2.000000D+00 E=-5.868254D-01 Symmetry=ag + MO Center= 3.5D-09, -3.8D-10, 4.7D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.140425 29 C py 290 -0.140425 30 C py + 568 0.140425 55 C py 582 -0.140425 56 C py + 304 -0.110543 31 C py 318 0.110543 32 C py + 424 0.110476 42 C s 438 0.110476 43 C s + 540 -0.110543 53 C py 554 0.110543 54 C py + + Vector 125 Occ=2.000000D+00 E=-5.769067D-01 Symmetry=b2g + MO Center= -1.2D-08, -3.6D-10, -2.0D-12, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 0.153388 35 C pz 351 0.153388 36 C pz + 509 -0.153388 49 C pz 523 -0.153388 50 C pz + 365 0.129875 37 N pz 379 0.129875 38 N pz + 481 -0.129875 47 N pz 495 -0.129875 48 N pz + 263 0.115281 28 N pz 305 0.114865 31 C pz + + Vector 126 Occ=2.000000D+00 E=-5.639138D-01 Symmetry=b2u + MO Center= 1.3D-15, 1.5D-10, 7.3D-23, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 0.149910 42 C s 438 -0.149910 43 C s + 335 0.135357 35 C px 349 -0.135357 36 C px + 507 -0.135357 49 C px 521 0.135357 50 C px + 303 -0.130330 31 C px 317 0.130330 32 C px + 539 0.130330 53 C px 553 -0.130330 54 C px + + Vector 127 Occ=2.000000D+00 E=-5.618314D-01 Symmetry=b3u + MO Center= -3.6D-10, 2.7D-16, 2.8D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.096264 16 C py 156 0.096264 17 C py + 702 0.096264 68 C py 716 -0.096264 69 C py + 67 0.092839 9 C px 81 0.092839 10 C px + 275 -0.092886 29 C px 289 -0.092886 30 C px + 567 -0.092886 55 C px 581 -0.092886 56 C px + + Vector 128 Occ=2.000000D+00 E=-5.612142D-01 Symmetry=ag + MO Center= 4.6D-15, 1.5D-12, 3.9D-15, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 0.113253 16 C py 156 -0.113253 17 C py + 702 0.113253 68 C py 716 -0.113253 69 C py + 174 0.095586 20 N py 188 -0.095586 21 N py + 670 0.095586 64 N py 684 -0.095586 65 N py + 114 -0.091984 14 C py 128 0.091984 15 C py + + Vector 129 Occ=2.000000D+00 E=-5.569901D-01 Symmetry=b1u + MO Center= -3.1D-09, 6.7D-17, -4.1D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.152188 20 N pz 189 0.152188 21 N pz + 671 0.152188 64 N pz 685 0.152188 65 N pz + 115 0.110298 14 C pz 129 0.110298 15 C pz + 731 0.110298 70 C pz 745 0.110298 71 C pz + 231 0.105823 24 C pz 245 0.105823 25 C pz + + Vector 130 Occ=2.000000D+00 E=-5.538283D-01 Symmetry=b2g + MO Center= 3.5D-11, 4.8D-17, 5.2D-21, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.148991 20 N pz 189 0.148991 21 N pz + 671 -0.148991 64 N pz 685 -0.148991 65 N pz + 115 0.112182 14 C pz 129 0.112182 15 C pz + 731 -0.112182 70 C pz 745 -0.112182 71 C pz + 231 0.096571 24 C pz 245 0.096571 25 C pz + + Vector 131 Occ=2.000000D+00 E=-5.520322D-01 Symmetry=b3g + MO Center= 2.5D-16, 6.5D-11, -1.4D-12, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.172856 20 N pz 189 -0.172856 21 N pz + 671 0.172856 64 N pz 685 -0.172856 65 N pz + 231 0.123558 24 C pz 245 -0.123558 25 C pz + 615 0.123558 60 C pz 629 -0.123558 61 C pz + 115 0.120608 14 C pz 129 -0.120608 15 C pz + + Vector 132 Occ=2.000000D+00 E=-5.520274D-01 Symmetry=au + MO Center= 2.5D-16, 3.0D-10, 2.3D-20, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.172885 20 N pz 189 -0.172885 21 N pz + 671 -0.172885 64 N pz 685 0.172885 65 N pz + 231 0.123565 24 C pz 245 -0.123565 25 C pz + 615 -0.123565 60 C pz 629 0.123565 61 C pz + 115 0.120631 14 C pz 129 -0.120631 15 C pz + + Vector 133 Occ=2.000000D+00 E=-5.505609D-01 Symmetry=b3u + MO Center= -2.6D-09, -1.7D-16, 1.5D-12, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.178197 42 C px 435 0.178197 43 C px + 391 -0.135808 39 C px 405 -0.135808 40 C px + 451 -0.135808 45 C px 465 -0.135808 46 C px + 338 -0.100009 35 C s 352 -0.100009 36 C s + 510 0.100009 49 C s 524 0.100009 50 C s + + Vector 134 Occ=2.000000D+00 E=-5.480727D-01 Symmetry=b1g + MO Center= 8.0D-13, 2.5D-16, -5.0D-22, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.121620 20 N py 188 0.121620 21 N py + 670 -0.121620 64 N py 684 -0.121620 65 N py + 202 0.112081 22 C py 216 0.112081 23 C py + 642 -0.112081 62 C py 656 -0.112081 63 C py + 67 -0.102564 9 C px 81 0.102564 10 C px + + Vector 135 Occ=2.000000D+00 E=-5.480312D-01 Symmetry=b2u + MO Center= 1.3D-15, 1.5D-10, 5.1D-24, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.123937 20 N py 188 0.123937 21 N py + 670 0.123937 64 N py 684 0.123937 65 N py + 202 0.113266 22 C py 216 0.113266 23 C py + 642 0.113266 62 C py 656 0.113266 63 C py + 230 -0.096280 24 C py 244 -0.096280 25 C py + + Vector 136 Occ=2.000000D+00 E=-5.476148D-01 Symmetry=b2u + MO Center= -3.9D-16, 4.3D-11, -4.4D-24, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.312742 42 C py 436 0.312742 43 C py + 417 -0.184474 41 H s 447 0.184474 44 H s + 418 -0.157085 41 H s 448 0.157085 44 H s + 394 0.121853 39 C s 408 -0.121853 40 C s + 454 0.121853 45 C s 468 -0.121853 46 C s + + Vector 137 Occ=2.000000D+00 E=-5.426198D-01 Symmetry=b1g + MO Center= -8.1D-12, 1.4D-17, 1.2D-21, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 142 -0.101780 16 C py 156 -0.101780 17 C py + 702 0.101780 68 C py 716 0.101780 69 C py + 113 0.099701 14 C px 127 -0.099701 15 C px + 729 0.099701 70 C px 743 -0.099701 71 C px + 174 -0.097429 20 N py 188 -0.097429 21 N py + + Vector 138 Occ=2.000000D+00 E=-5.391084D-01 Symmetry=b2u + MO Center= 3.3D-16, 4.1D-11, -3.0D-25, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.112246 16 C px 155 -0.112246 17 C px + 701 -0.112246 68 C px 715 0.112246 69 C px + 304 -0.101602 31 C py 318 -0.101602 32 C py + 540 -0.101602 53 C py 554 -0.101602 54 C py + 142 0.094518 16 C py 156 0.094518 17 C py + + Vector 139 Occ=2.000000D+00 E=-5.387984D-01 Symmetry=ag + MO Center= 1.7D-15, 1.9D-12, 3.6D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 174 0.103349 20 N py 188 -0.103349 21 N py + 670 0.103349 64 N py 684 -0.103349 65 N py + 202 0.099559 22 C py 216 -0.099559 23 C py + 642 0.099559 62 C py 656 -0.099559 63 C py + 67 0.087295 9 C px 81 0.087295 10 C px + + Vector 140 Occ=2.000000D+00 E=-5.354054D-01 Symmetry=b3u + MO Center= -2.7D-10, -2.6D-16, 5.3D-15, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 202 0.103298 22 C py 216 -0.103298 23 C py + 642 -0.103298 62 C py 656 0.103298 63 C py + 421 0.098891 42 C px 435 0.098891 43 C px + 67 0.095196 9 C px 81 0.095196 10 C px + 775 0.095196 75 C px 789 0.095196 76 C px + + Vector 141 Occ=2.000000D+00 E=-5.254399D-01 Symmetry=b1u + MO Center= -7.0D-10, 7.8D-18, -3.2D-16, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 -0.135131 28 N pz 597 -0.135131 57 N pz + 97 0.128202 11 N pz 763 0.128202 74 N pz + 41 0.114790 7 C pz 55 0.114790 8 C pz + 805 0.114790 77 C pz 819 0.114790 78 C pz + 305 -0.110241 31 C pz 319 -0.110241 32 C pz + + Vector 142 Occ=2.000000D+00 E=-5.228161D-01 Symmetry=ag + MO Center= 5.6D-16, -2.4D-11, -5.5D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.144428 3 C py 22 -0.144428 4 C py + 836 0.144428 81 C py 850 -0.144428 82 C py + 275 0.120454 29 C px 289 0.120454 30 C px + 567 -0.120454 55 C px 581 -0.120454 56 C px + 70 0.103950 9 C s 84 0.103950 10 C s + + Vector 143 Occ=2.000000D+00 E=-5.217797D-01 Symmetry=b1g + MO Center= -2.0D-12, 1.5D-16, 5.9D-22, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.147673 22 C px 215 -0.147673 23 C px + 641 0.147673 62 C px 655 -0.147673 63 C px + 141 -0.134246 16 C px 155 0.134246 17 C px + 701 -0.134246 68 C px 715 0.134246 69 C px + 421 0.102835 42 C px 435 -0.102835 43 C px + + Vector 144 Occ=2.000000D+00 E=-5.207985D-01 Symmetry=b3u + MO Center= -3.5D-10, -2.1D-17, -1.8D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.141038 3 C py 22 -0.141038 4 C py + 836 -0.141038 81 C py 850 0.141038 82 C py + 275 0.113421 29 C px 289 0.113421 30 C px + 567 0.113421 55 C px 581 0.113421 56 C px + 70 0.109308 9 C s 84 0.109308 10 C s + + Vector 145 Occ=2.000000D+00 E=-5.178178D-01 Symmetry=b2g + MO Center= -4.9D-12, 1.2D-16, 2.2D-22, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.182262 11 N pz 763 -0.182262 74 N pz + 41 0.158460 7 C pz 55 0.158460 8 C pz + 805 -0.158460 77 C pz 819 -0.158460 78 C pz + 9 0.113201 3 C pz 23 0.113201 4 C pz + 837 -0.113201 81 C pz 851 -0.113201 82 C pz + + Vector 146 Occ=2.000000D+00 E=-5.169664D-01 Symmetry=b2u + MO Center= -2.2D-15, -1.5D-11, 5.8D-25, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 201 0.128719 22 C px 215 -0.128719 23 C px + 641 -0.128719 62 C px 655 0.128719 63 C px + 114 -0.099203 14 C py 128 -0.099203 15 C py + 730 -0.099203 70 C py 744 -0.099203 71 C py + 141 -0.092129 16 C px 155 0.092129 17 C px + + Vector 147 Occ=2.000000D+00 E=-5.111112D-01 Symmetry=b1u + MO Center= -2.6D-10, -1.8D-17, -5.3D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.141585 11 N pz 763 0.141585 74 N pz + 41 0.119177 7 C pz 55 0.119177 8 C pz + 805 0.119177 77 C pz 819 0.119177 78 C pz + 263 0.114680 28 N pz 597 0.114680 57 N pz + 175 -0.093071 20 N pz 189 -0.093071 21 N pz + + Vector 148 Occ=2.000000D+00 E=-5.090260D-01 Symmetry=b1g + MO Center= 2.2D-11, -9.7D-17, 3.8D-22, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.132062 42 C px 435 -0.132062 43 C px + 142 -0.108206 16 C py 156 -0.108206 17 C py + 702 0.108206 68 C py 716 0.108206 69 C py + 391 -0.104798 39 C px 405 0.104798 40 C px + 451 -0.104798 45 C px 465 0.104798 46 C px + + Vector 149 Occ=2.000000D+00 E=-5.088002D-01 Symmetry=ag + MO Center= 1.6D-08, -1.0D-09, 4.2D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.152924 42 C py 436 -0.152924 43 C py + 141 0.132122 16 C px 155 0.132122 17 C px + 701 -0.132122 68 C px 715 -0.132122 69 C px + 201 -0.120725 22 C px 215 -0.120725 23 C px + 641 0.120725 62 C px 655 0.120725 63 C px + + Vector 150 Occ=2.000000D+00 E=-5.015102D-01 Symmetry=b3u + MO Center= -1.5D-08, -9.0D-17, 9.0D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 141 0.133313 16 C px 155 0.133313 17 C px + 701 0.133313 68 C px 715 0.133313 69 C px + 201 -0.127578 22 C px 215 -0.127578 23 C px + 641 -0.127578 62 C px 655 -0.127578 63 C px + 275 -0.119617 29 C px 289 -0.119617 30 C px + + Vector 151 Occ=2.000000D+00 E=-4.966221D-01 Symmetry=b2u + MO Center= -8.9D-16, 6.3D-10, 3.7D-23, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 262 0.140759 28 N py 275 -0.140606 29 C px + 289 0.140606 30 C px 567 0.140606 55 C px + 581 -0.140606 56 C px 596 0.140759 57 N py + 229 0.113038 24 C px 243 -0.113038 25 C px + 613 -0.113038 60 C px 627 0.113038 61 C px + + Vector 152 Occ=2.000000D+00 E=-4.948545D-01 Symmetry=ag + MO Center= 8.9D-16, 8.8D-12, 1.6D-14, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 0.144306 42 C py 436 -0.144306 43 C py + 392 -0.107816 39 C py 406 0.107816 40 C py + 452 -0.107816 45 C py 466 0.107816 46 C py + 173 0.100353 20 N px 187 0.100353 21 N px + 669 -0.100353 64 N px 683 -0.100353 65 N px + + Vector 153 Occ=2.000000D+00 E=-4.899283D-01 Symmetry=b3u + MO Center= -2.9D-10, 0.0D+00, 7.2D-14, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 230 -0.128347 24 C py 244 0.128347 25 C py + 614 0.128347 60 C py 628 -0.128347 61 C py + 202 0.121101 22 C py 216 -0.121101 23 C py + 642 -0.121101 62 C py 656 0.121101 63 C py + 173 -0.101001 20 N px 187 -0.101001 21 N px + + Vector 154 Occ=2.000000D+00 E=-4.888960D-01 Symmetry=b2g + MO Center= -6.1D-11, 3.0D-17, -5.3D-22, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.204980 28 N pz 597 -0.204980 57 N pz + 305 0.139674 31 C pz 319 0.139674 32 C pz + 541 -0.139674 53 C pz 555 -0.139674 54 C pz + 267 0.125177 28 N pz 601 -0.125177 57 N pz + 393 -0.121239 39 C pz 407 -0.121239 40 C pz + + Vector 155 Occ=2.000000D+00 E=-4.878016D-01 Symmetry=ag + MO Center= 2.6D-15, 5.6D-12, 4.8D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 422 -0.123508 42 C py 436 0.123508 43 C py + 230 0.120408 24 C py 244 -0.120408 25 C py + 614 0.120408 60 C py 628 -0.120408 61 C py + 202 -0.104744 22 C py 216 0.104744 23 C py + 642 -0.104744 62 C py 656 0.104744 63 C py + + Vector 156 Occ=2.000000D+00 E=-4.855521D-01 Symmetry=b1g + MO Center= 3.4D-12, -1.9D-16, -1.3D-21, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.160622 42 C px 435 -0.160622 43 C px + 262 0.147924 28 N py 596 -0.147924 57 N py + 391 -0.142473 39 C px 405 0.142473 40 C px + 451 -0.142473 45 C px 465 0.142473 46 C px + 363 0.134058 37 N px 377 -0.134058 38 N px + + Vector 157 Occ=2.000000D+00 E=-4.788935D-01 Symmetry=b3g + MO Center= -3.9D-16, 1.2D-10, 7.5D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.204241 37 N pz 379 -0.204241 38 N pz + 481 0.204241 47 N pz 495 -0.204241 48 N pz + 369 0.126842 37 N pz 383 -0.126842 38 N pz + 485 0.126842 47 N pz 499 -0.126842 48 N pz + 423 0.124176 42 C pz 437 -0.124176 43 C pz + + Vector 158 Occ=2.000000D+00 E=-4.767393D-01 Symmetry=b2u + MO Center= 8.9D-16, -2.8D-11, -3.0D-24, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.153505 29 C py 290 0.153505 30 C py + 568 0.153505 55 C py 582 0.153505 56 C py + 304 -0.149321 31 C py 318 -0.149321 32 C py + 540 -0.149321 53 C py 554 -0.149321 54 C py + 230 -0.128337 24 C py 244 -0.128337 25 C py + + Vector 159 Occ=2.000000D+00 E=-4.763144D-01 Symmetry=b3u + MO Center= 1.9D-10, -1.1D-16, -3.9D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.196200 3 C py 22 -0.196200 4 C py + 836 -0.196200 81 C py 850 0.196200 82 C py + 114 -0.113037 14 C py 128 0.113037 15 C py + 730 0.113037 70 C py 744 -0.113037 71 C py + 142 0.102957 16 C py 156 -0.102957 17 C py + + Vector 160 Occ=2.000000D+00 E=-4.762328D-01 Symmetry=ag + MO Center= -1.7D-15, 8.0D-13, 1.5D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.194066 3 C py 22 -0.194066 4 C py + 836 0.194066 81 C py 850 -0.194066 82 C py + 114 -0.112887 14 C py 128 0.112887 15 C py + 730 -0.112887 70 C py 744 0.112887 71 C py + 142 0.104164 16 C py 156 -0.104164 17 C py + + Vector 161 Occ=2.000000D+00 E=-4.756372D-01 Symmetry=b1g + MO Center= -1.1D-11, 4.4D-16, -2.6D-21, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 276 0.145348 29 C py 290 0.145348 30 C py + 568 -0.145348 55 C py 582 -0.145348 56 C py + 304 -0.143256 31 C py 318 -0.143256 32 C py + 540 0.143256 53 C py 554 0.143256 54 C py + 230 -0.131681 24 C py 244 -0.131681 25 C py + + Vector 162 Occ=2.000000D+00 E=-4.708327D-01 Symmetry=b2u + MO Center= -2.5D-15, 2.8D-10, -2.4D-24, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.187068 11 N py 762 0.187068 74 N py + 68 0.132368 9 C py 82 0.132368 10 C py + 776 0.132368 75 C py 790 0.132368 76 C py + 40 -0.122202 7 C py 54 -0.122202 8 C py + 804 -0.122202 77 C py 818 -0.122202 78 C py + + Vector 163 Occ=2.000000D+00 E=-4.707508D-01 Symmetry=b1g + MO Center= 1.7D-11, 1.7D-17, -6.3D-22, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.187020 11 N py 762 -0.187020 74 N py + 68 0.132340 9 C py 82 0.132340 10 C py + 776 -0.132340 75 C py 790 -0.132340 76 C py + 40 -0.122223 7 C py 54 -0.122223 8 C py + 804 0.122223 77 C py 818 0.122223 78 C py + + Vector 164 Occ=2.000000D+00 E=-4.649751D-01 Symmetry=au + MO Center= 1.1D-16, 6.7D-11, 4.3D-21, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.198964 37 N pz 379 -0.198964 38 N pz + 481 -0.198964 47 N pz 495 0.198964 48 N pz + 337 0.129384 35 C pz 351 -0.129384 36 C pz + 509 -0.129384 49 C pz 523 0.129384 50 C pz + 369 0.123939 37 N pz 383 -0.123939 38 N pz + + Vector 165 Occ=2.000000D+00 E=-4.600656D-01 Symmetry=b1g + MO Center= 1.8D-12, -1.9D-16, -8.9D-23, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.173630 3 C px 21 -0.173630 4 C px + 835 0.173630 81 C px 849 -0.173630 82 C px + 39 -0.146759 7 C px 53 0.146759 8 C px + 803 -0.146759 77 C px 817 0.146759 78 C px + 40 0.120782 7 C py 54 0.120782 8 C py + + Vector 166 Occ=2.000000D+00 E=-4.600655D-01 Symmetry=b2u + MO Center= -5.0D-15, 1.4D-10, 7.2D-25, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.173626 3 C px 21 -0.173626 4 C px + 835 -0.173626 81 C px 849 0.173626 82 C px + 39 -0.146750 7 C px 53 0.146750 8 C px + 803 0.146750 77 C px 817 -0.146750 78 C px + 40 0.120799 7 C py 54 0.120799 8 C py + + Vector 167 Occ=2.000000D+00 E=-4.386025D-01 Symmetry=b3g + MO Center= -1.3D-15, -2.9D-13, 1.3D-14, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.127646 9 C pz 83 -0.127646 10 C pz + 777 0.127646 75 C pz 791 -0.127646 76 C pz + 277 -0.123037 29 C pz 291 0.123037 30 C pz + 569 -0.123037 55 C pz 583 0.123037 56 C pz + 115 0.108901 14 C pz 129 -0.108901 15 C pz + + Vector 168 Occ=2.000000D+00 E=-4.343952D-01 Symmetry=b1g + MO Center= -2.5D-12, -2.6D-16, 4.7D-22, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.272147 37 N py 378 0.272147 38 N py + 480 -0.272147 47 N py 494 -0.272147 48 N py + 368 0.201682 37 N py 382 0.201682 38 N py + 484 -0.201682 47 N py 498 -0.201682 48 N py + 394 0.120618 39 C s 408 -0.120618 40 C s + + Vector 169 Occ=2.000000D+00 E=-4.323129D-01 Symmetry=au + MO Center= 7.8D-10, -6.1D-10, 1.7D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 365 0.133773 37 N pz 379 -0.133773 38 N pz + 481 -0.133773 47 N pz 495 0.133773 48 N pz + 69 0.131535 9 C pz 83 -0.131535 10 C pz + 777 -0.131535 75 C pz 791 0.131535 76 C pz + 231 -0.106171 24 C pz 245 0.106171 25 C pz + + Vector 170 Occ=2.000000D+00 E=-4.318210D-01 Symmetry=b2u + MO Center= -1.4D-17, 3.2D-11, 9.5D-22, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.273746 37 N py 378 0.273746 38 N py + 480 0.273746 47 N py 494 0.273746 48 N py + 368 0.199154 37 N py 382 0.199154 38 N py + 484 0.199154 47 N py 498 0.199154 48 N py + 338 0.120848 35 C s 352 -0.120848 36 C s + + Vector 171 Occ=2.000000D+00 E=-4.237262D-01 Symmetry=b1u + MO Center= -5.1D-12, -1.7D-17, -1.1D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 -0.160697 35 C pz 351 -0.160697 36 C pz + 509 -0.160697 49 C pz 523 -0.160697 50 C pz + 263 0.149291 28 N pz 597 0.149291 57 N pz + 423 0.142719 42 C pz 437 0.142719 43 C pz + 365 -0.113434 37 N pz 379 -0.113434 38 N pz + + Vector 172 Occ=2.000000D+00 E=-3.982530D-01 Symmetry=ag + MO Center= 1.3D-15, 4.5D-13, -1.6D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 261 0.324171 28 N px 595 -0.324171 57 N px + 265 0.241584 28 N px 599 -0.241584 57 N px + 338 -0.149205 35 C s 352 -0.149205 36 C s + 510 -0.149205 49 C s 524 -0.149205 50 C s + 364 0.126791 37 N py 378 -0.126791 38 N py + + Vector 173 Occ=2.000000D+00 E=-3.956690D-01 Symmetry=b3u + MO Center= -1.8D-10, -3.1D-17, -2.8D-13, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 261 0.321468 28 N px 595 0.321468 57 N px + 265 0.240784 28 N px 599 0.240784 57 N px + 338 -0.142663 35 C s 352 -0.142663 36 C s + 510 0.142663 49 C s 524 0.142663 50 C s + 364 0.129011 37 N py 378 -0.129011 38 N py + + Vector 174 Occ=2.000000D+00 E=-3.868648D-01 Symmetry=b2g + MO Center= -3.5D-12, 5.8D-10, -1.4D-23, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.144781 14 C pz 129 0.144781 15 C pz + 231 -0.145157 24 C pz 245 -0.145157 25 C pz + 615 0.145157 60 C pz 629 0.145157 61 C pz + 731 -0.144781 70 C pz 745 -0.144781 71 C pz + 69 0.109174 9 C pz 83 0.109174 10 C pz + + Vector 175 Occ=2.000000D+00 E=-3.848241D-01 Symmetry=b3g + MO Center= -7.3D-10, -1.3D-12, -3.8D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 305 0.133530 31 C pz 319 -0.133530 32 C pz + 541 0.133530 53 C pz 555 -0.133530 54 C pz + 41 0.129611 7 C pz 55 -0.129611 8 C pz + 805 0.129611 77 C pz 819 -0.129611 78 C pz + 69 0.122972 9 C pz 83 -0.122972 10 C pz + + Vector 176 Occ=2.000000D+00 E=-3.830873D-01 Symmetry=b1u + MO Center= 1.3D-09, -1.5D-10, 6.2D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.160882 28 N pz 597 0.160882 57 N pz + 231 -0.138658 24 C pz 245 -0.138658 25 C pz + 615 -0.138658 60 C pz 629 -0.138658 61 C pz + 115 0.135579 14 C pz 129 0.135579 15 C pz + 731 0.135579 70 C pz 745 0.135579 71 C pz + + Vector 177 Occ=2.000000D+00 E=-3.761103D-01 Symmetry=au + MO Center= 2.3D-09, -7.0D-10, -2.7D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.129416 7 C pz 55 -0.129416 8 C pz + 805 -0.129416 77 C pz 819 0.129416 78 C pz + 305 0.128772 31 C pz 319 -0.128772 32 C pz + 541 -0.128772 53 C pz 555 0.128772 54 C pz + 277 0.126714 29 C pz 291 -0.126714 30 C pz + + Vector 178 Occ=2.000000D+00 E=-3.733657D-01 Symmetry=b3u + MO Center= -2.0D-11, -1.4D-17, -2.5D-14, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.349148 11 N px 761 0.349148 74 N px + 99 0.252205 11 N px 765 0.252205 74 N px + 98 0.151621 11 N s 764 -0.151621 74 N s + 39 -0.121584 7 C px 53 -0.121584 8 C px + 803 -0.121584 77 C px 817 -0.121584 78 C px + + Vector 179 Occ=2.000000D+00 E=-3.733641D-01 Symmetry=ag + MO Center= 1.6D-15, 1.1D-13, 9.6D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.349137 11 N px 761 -0.349137 74 N px + 99 0.252147 11 N px 765 -0.252147 74 N px + 98 0.151662 11 N s 764 0.151662 74 N s + 39 -0.121583 7 C px 53 -0.121583 8 C px + 803 0.121583 77 C px 817 0.121583 78 C px + + Vector 180 Occ=2.000000D+00 E=-3.705129D-01 Symmetry=b2g + MO Center= -7.2D-10, 4.4D-10, 7.4D-22, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.189445 20 N pz 189 0.189445 21 N pz + 671 -0.189445 64 N pz 685 -0.189445 65 N pz + 143 -0.168994 16 C pz 157 -0.168994 17 C pz + 703 0.168994 68 C pz 717 0.168994 69 C pz + 203 -0.164150 22 C pz 217 -0.164150 23 C pz + + Vector 181 Occ=2.000000D+00 E=-3.699833D-01 Symmetry=b1u + MO Center= 1.2D-13, 1.2D-16, -4.0D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.191853 20 N pz 189 0.191853 21 N pz + 671 0.191853 64 N pz 685 0.191853 65 N pz + 143 -0.171882 16 C pz 157 -0.171882 17 C pz + 703 -0.171882 68 C pz 717 -0.171882 69 C pz + 203 -0.158309 22 C pz 217 -0.158309 23 C pz + + Vector 182 Occ=2.000000D+00 E=-3.690844D-01 Symmetry=b3g + MO Center= -7.7D-10, 4.2D-11, 3.3D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.196033 20 N pz 189 -0.196033 21 N pz + 671 0.196033 64 N pz 685 -0.196033 65 N pz + 143 -0.167783 16 C pz 157 0.167783 17 C pz + 703 -0.167783 68 C pz 717 0.167783 69 C pz + 203 -0.165534 22 C pz 217 0.165534 23 C pz + + Vector 183 Occ=2.000000D+00 E=-3.687311D-01 Symmetry=au + MO Center= 0.0D+00, -1.4D-12, 4.3D-21, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 175 0.206286 20 N pz 189 -0.206286 21 N pz + 671 -0.206286 64 N pz 685 0.206286 65 N pz + 179 0.164024 20 N pz 193 -0.164024 21 N pz + 675 -0.164024 64 N pz 689 0.164024 65 N pz + 143 -0.155862 16 C pz 157 0.155862 17 C pz + + Vector 184 Occ=2.000000D+00 E=-3.488450D-01 Symmetry=b3u + MO Center= -3.6D-12, 1.3D-16, 2.3D-13, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.214537 37 N py 378 -0.214537 38 N py + 480 -0.214537 47 N py 494 0.214537 48 N py + 368 0.170875 37 N py 382 -0.170875 38 N py + 484 -0.170875 47 N py 498 0.170875 48 N py + 336 -0.161363 35 C py 350 0.161363 36 C py + + Vector 185 Occ=2.000000D+00 E=-3.482228D-01 Symmetry=ag + MO Center= 6.1D-16, 6.5D-13, -4.9D-13, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 364 0.211293 37 N py 378 -0.211293 38 N py + 480 0.211293 47 N py 494 -0.211293 48 N py + 368 0.169641 37 N py 382 -0.169641 38 N py + 484 0.169641 47 N py 498 -0.169641 48 N py + 336 -0.154227 35 C py 350 0.154227 36 C py + + Vector 186 Occ=2.000000D+00 E=-3.423673D-01 Symmetry=b2g + MO Center= 5.3D-11, 1.4D-11, 7.0D-23, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 -0.247045 11 N pz 763 0.247045 74 N pz + 9 0.225787 3 C pz 23 0.225787 4 C pz + 837 -0.225787 81 C pz 851 -0.225787 82 C pz + 101 -0.186494 11 N pz 767 0.186494 74 N pz + 13 0.167340 3 C pz 27 0.167340 4 C pz + + Vector 187 Occ=2.000000D+00 E=-3.420864D-01 Symmetry=b1u + MO Center= -1.8D-13, -8.2D-18, 3.1D-14, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.252042 11 N pz 763 0.252042 74 N pz + 9 -0.226905 3 C pz 23 -0.226905 4 C pz + 837 -0.226905 81 C pz 851 -0.226905 82 C pz + 101 0.190113 11 N pz 767 0.190113 74 N pz + 13 -0.168369 3 C pz 27 -0.168369 4 C pz + + Vector 188 Occ=2.000000D+00 E=-3.362512D-01 Symmetry=b2g + MO Center= -7.5D-10, 1.2D-11, -4.8D-23, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 393 0.222200 39 C pz 407 0.222200 40 C pz + 453 -0.222200 45 C pz 467 -0.222200 46 C pz + 337 -0.177906 35 C pz 351 -0.177906 36 C pz + 509 0.177906 49 C pz 523 0.177906 50 C pz + 263 0.174925 28 N pz 597 -0.174925 57 N pz + + Vector 189 Occ=2.000000D+00 E=-3.250810D-01 Symmetry=b3g + MO Center= -1.7D-09, 8.4D-12, 1.7D-13, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 423 0.275338 42 C pz 437 -0.275338 43 C pz + 427 0.209740 42 C pz 441 -0.209740 43 C pz + 365 -0.137344 37 N pz 379 0.137344 38 N pz + 481 -0.137344 47 N pz 495 0.137344 48 N pz + 393 0.104226 39 C pz 407 -0.104226 40 C pz + + Vector 190 Occ=2.000000D+00 E=-2.662622D-01 Symmetry=b1u + MO Center= -6.9D-13, 1.8D-16, -1.3D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.167512 29 C pz 291 0.167512 30 C pz + 569 0.167512 55 C pz 583 0.167512 56 C pz + 263 -0.160111 28 N pz 597 -0.160111 57 N pz + 69 0.155345 9 C pz 83 0.155345 10 C pz + 777 0.155345 75 C pz 791 0.155345 76 C pz + + Vector 191 Occ=2.000000D+00 E=-2.658680D-01 Symmetry=b2g + MO Center= 1.4D-10, 2.6D-10, 2.7D-22, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.168444 29 C pz 291 0.168444 30 C pz + 569 -0.168444 55 C pz 583 -0.168444 56 C pz + 69 0.156089 9 C pz 83 0.156089 10 C pz + 777 -0.156089 75 C pz 791 -0.156089 76 C pz + 263 -0.150648 28 N pz 597 0.150648 57 N pz + + Vector 192 Occ=2.000000D+00 E=-2.627262D-01 Symmetry=au + MO Center= 8.9D-16, -3.2D-13, 8.0D-23, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.147532 7 C pz 55 -0.147532 8 C pz + 805 -0.147532 77 C pz 819 0.147532 78 C pz + 115 -0.142009 14 C pz 129 0.142009 15 C pz + 731 0.142009 70 C pz 745 -0.142009 71 C pz + 305 -0.138045 31 C pz 319 0.138045 32 C pz + + Vector 193 Occ=2.000000D+00 E=-2.554460D-01 Symmetry=b3g + MO Center= 1.0D-10, -2.3D-11, -3.0D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.139691 7 C pz 55 -0.139691 8 C pz + 805 0.139691 77 C pz 819 -0.139691 78 C pz + 115 -0.137500 14 C pz 129 0.137500 15 C pz + 305 -0.137480 31 C pz 319 0.137480 32 C pz + 541 -0.137480 53 C pz 555 0.137480 54 C pz + + Vector 194 Occ=0.000000D+00 E=-5.567228D-02 Symmetry=b1u + MO Center= -1.2D-13, 9.3D-11, 6.7D-14, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 263 0.185965 28 N pz 597 0.185965 57 N pz + 267 0.184573 28 N pz 601 0.184573 57 N pz + 365 0.151808 37 N pz 379 0.151808 38 N pz + 481 0.151808 47 N pz 495 0.151808 48 N pz + 427 -0.144858 42 C pz 441 -0.144858 43 C pz + + Vector 195 Occ=0.000000D+00 E=-4.359661D-02 Symmetry=b2g + MO Center= -1.2D-12, 8.8D-13, -2.9D-23, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.149678 28 N pz 601 -0.149678 57 N pz + 263 0.148912 28 N pz 597 -0.148912 57 N pz + 73 0.143719 9 C pz 87 0.143719 10 C pz + 781 -0.143719 75 C pz 795 -0.143719 76 C pz + 69 0.140687 9 C pz 83 0.140687 10 C pz + + Vector 196 Occ=0.000000D+00 E=-4.020717D-02 Symmetry=au + MO Center= -2.3D-11, 3.7D-14, -5.0D-22, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.123980 20 N pz 193 -0.123980 21 N pz + 675 -0.123980 64 N pz 689 0.123980 65 N pz + 305 0.120614 31 C pz 319 -0.120614 32 C pz + 541 -0.120614 53 C pz 555 0.120614 54 C pz + 309 0.115611 31 C pz 323 -0.115611 32 C pz + + Vector 197 Occ=0.000000D+00 E=-3.109960D-02 Symmetry=b3g + MO Center= 4.5D-13, 1.1D-13, -1.5D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 305 0.137339 31 C pz 309 0.136926 31 C pz + 319 -0.137339 32 C pz 323 -0.136926 32 C pz + 541 0.137339 53 C pz 545 0.136926 53 C pz + 555 -0.137339 54 C pz 559 -0.136926 54 C pz + 179 0.130508 20 N pz 193 -0.130508 21 N pz + + Vector 198 Occ=0.000000D+00 E=-2.818713D-02 Symmetry=b1u + MO Center= 3.0D-14, 2.7D-11, 4.7D-14, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.152911 42 C pz 441 -0.152911 43 C pz + 369 0.148989 37 N pz 383 0.148989 38 N pz + 423 -0.149334 42 C pz 437 -0.149334 43 C pz + 485 0.148989 47 N pz 499 0.148989 48 N pz + 365 0.144592 37 N pz 379 0.144592 38 N pz + + Vector 199 Occ=0.000000D+00 E= 2.020652D-02 Symmetry=b2g + MO Center= -1.1D-12, 2.2D-12, -3.3D-22, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.265897 37 N pz 383 0.265897 38 N pz + 485 -0.265897 47 N pz 499 -0.265897 48 N pz + 365 0.249518 37 N pz 379 0.249518 38 N pz + 481 -0.249518 47 N pz 495 -0.249518 48 N pz + 341 -0.143061 35 C pz 355 -0.143061 36 C pz + + Vector 200 Occ=0.000000D+00 E= 3.675740D-02 Symmetry=au + MO Center= 1.3D-08, -2.6D-11, 6.0D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.197522 39 C pz 411 -0.197522 40 C pz + 457 -0.197522 45 C pz 471 0.197522 46 C pz + 393 0.173634 39 C pz 407 -0.173634 40 C pz + 453 -0.173634 45 C pz 467 0.173634 46 C pz + 341 -0.162968 35 C pz 355 0.162968 36 C pz + + Vector 201 Occ=0.000000D+00 E= 5.696592D-02 Symmetry=b3g + MO Center= -1.3D-08, -6.5D-13, 2.5D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.163834 22 C pz 221 0.163834 23 C pz + 647 -0.163834 62 C pz 661 0.163834 63 C pz + 147 0.154539 16 C pz 161 -0.154539 17 C pz + 707 0.154539 68 C pz 721 -0.154539 69 C pz + 13 0.151786 3 C pz 27 -0.151786 4 C pz + + Vector 202 Occ=0.000000D+00 E= 8.855754D-02 Symmetry=au + MO Center= -7.5D-12, 7.2D-15, -1.4D-21, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.247807 39 C pz 411 -0.247807 40 C pz + 457 -0.247807 45 C pz 471 0.247807 46 C pz + 393 0.207662 39 C pz 407 -0.207662 40 C pz + 453 -0.207662 45 C pz 467 0.207662 46 C pz + 309 0.173465 31 C pz 323 -0.173465 32 C pz + + Vector 203 Occ=0.000000D+00 E= 9.192935D-02 Symmetry=b1u + MO Center= -1.4D-13, 5.8D-13, -9.5D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.451538 42 C pz 441 0.451538 43 C pz + 423 0.296419 42 C pz 437 0.296419 43 C pz + 397 -0.272226 39 C pz 411 -0.272226 40 C pz + 457 -0.272226 45 C pz 471 -0.272226 46 C pz + 393 -0.191231 39 C pz 407 -0.191231 40 C pz + + Vector 204 Occ=0.000000D+00 E= 1.248789D-01 Symmetry=b1u + MO Center= -9.3D-14, 1.1D-12, -3.5D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.204397 24 C pz 249 0.204397 25 C pz + 619 0.204397 60 C pz 633 0.204397 61 C pz + 119 0.202537 14 C pz 133 0.202537 15 C pz + 735 0.202537 70 C pz 749 0.202537 71 C pz + 179 -0.194052 20 N pz 193 -0.194052 21 N pz + + Vector 205 Occ=0.000000D+00 E= 1.250803D-01 Symmetry=b2g + MO Center= -9.8D-14, 4.9D-12, 1.1D-22, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.204384 14 C pz 133 0.204384 15 C pz + 235 0.205294 24 C pz 249 0.205294 25 C pz + 619 -0.205294 60 C pz 633 -0.205294 61 C pz + 735 -0.204384 70 C pz 749 -0.204384 71 C pz + 179 -0.195277 20 N pz 193 -0.195277 21 N pz + + Vector 206 Occ=0.000000D+00 E= 1.525171D-01 Symmetry=b1u + MO Center= -3.5D-14, -2.3D-12, 2.5D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.292984 22 C pz 221 -0.292984 23 C pz + 647 -0.292984 62 C pz 661 -0.292984 63 C pz + 147 0.291021 16 C pz 161 0.291021 17 C pz + 707 0.291021 68 C pz 721 0.291021 69 C pz + 143 0.170906 16 C pz 157 0.170906 17 C pz + + Vector 207 Occ=0.000000D+00 E= 1.526972D-01 Symmetry=b2g + MO Center= 2.7D-13, 1.8D-11, 1.9D-24, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 -0.294176 22 C pz 221 -0.294176 23 C pz + 647 0.294176 62 C pz 661 0.294176 63 C pz + 147 0.290494 16 C pz 161 0.290494 17 C pz + 707 -0.290494 68 C pz 721 -0.290494 69 C pz + 203 -0.171780 22 C pz 217 -0.171780 23 C pz + + Vector 208 Occ=0.000000D+00 E= 1.530081D-01 Symmetry=b3g + MO Center= 5.1D-11, -4.3D-13, 4.8D-13, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.320997 3 C pz 27 -0.320997 4 C pz + 841 0.320997 81 C pz 855 -0.320997 82 C pz + 9 0.192869 3 C pz 23 -0.192869 4 C pz + 837 0.192869 81 C pz 851 -0.192869 82 C pz + 119 0.177307 14 C pz 133 -0.177307 15 C pz + + Vector 209 Occ=0.000000D+00 E= 1.580375D-01 Symmetry=au + MO Center= 1.9D-12, 6.3D-15, -9.8D-22, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.358348 3 C pz 27 -0.358348 4 C pz + 841 -0.358348 81 C pz 855 0.358348 82 C pz + 9 0.214067 3 C pz 23 -0.214067 4 C pz + 837 -0.214067 81 C pz 851 0.214067 82 C pz + 147 -0.202208 16 C pz 161 0.202208 17 C pz + + Vector 210 Occ=0.000000D+00 E= 1.687201D-01 Symmetry=b3g + MO Center= -4.7D-11, 1.4D-13, 1.8D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.251108 22 C pz 221 -0.251108 23 C pz + 647 0.251108 62 C pz 661 -0.251108 63 C pz + 147 -0.219583 16 C pz 161 0.219583 17 C pz + 707 -0.219583 68 C pz 721 0.219583 69 C pz + 341 -0.215681 35 C pz 355 0.215681 36 C pz + + Vector 211 Occ=0.000000D+00 E= 1.762379D-01 Symmetry=ag + MO Center= -3.3D-15, 3.5D-13, -1.0D-15, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.487685 18 H s 170 0.487685 19 H s + 696 0.487685 66 H s 698 0.487685 67 H s + 34 0.351003 5 H s 36 0.351003 6 H s + 830 0.351003 79 H s 832 0.351003 80 H s + 176 -0.334674 20 N s 190 -0.334674 21 N s + + Vector 212 Occ=0.000000D+00 E= 1.763048D-01 Symmetry=b3u + MO Center= -4.7D-13, -2.5D-16, -6.1D-16, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.483980 18 H s 170 0.483980 19 H s + 696 -0.483980 66 H s 698 -0.483980 67 H s + 34 0.354086 5 H s 36 0.354086 6 H s + 830 -0.354086 79 H s 832 -0.354086 80 H s + 176 -0.332859 20 N s 190 -0.332859 21 N s + + Vector 213 Occ=0.000000D+00 E= 1.905188D-01 Symmetry=au + MO Center= 1.7D-13, -5.4D-14, -2.2D-21, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.328807 24 C pz 249 -0.328807 25 C pz + 619 -0.328807 60 C pz 633 0.328807 61 C pz + 207 -0.289022 22 C pz 221 0.289022 23 C pz + 647 0.289022 62 C pz 661 -0.289022 63 C pz + 281 -0.261832 29 C pz 295 0.261832 30 C pz + + Vector 214 Occ=0.000000D+00 E= 1.944433D-01 Symmetry=ag + MO Center= 2.2D-15, 1.7D-12, 3.2D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.471856 5 H s 36 0.471856 6 H s + 830 0.471856 79 H s 832 0.471856 80 H s + 418 -0.425488 41 H s 448 -0.425488 44 H s + 168 -0.416411 18 H s 170 -0.416411 19 H s + 696 -0.416411 66 H s 698 -0.416411 67 H s + + Vector 215 Occ=0.000000D+00 E= 1.970807D-01 Symmetry=b3u + MO Center= -3.6D-13, 5.0D-16, 1.6D-14, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.587175 5 H s 36 0.587175 6 H s + 830 -0.587175 79 H s 832 -0.587175 80 H s + 168 -0.468634 18 H s 170 -0.468634 19 H s + 696 0.468634 66 H s 698 0.468634 67 H s + 70 -0.444997 9 C s 84 -0.444997 10 C s + + Vector 216 Occ=0.000000D+00 E= 1.982706D-01 Symmetry=b2u + MO Center= -1.1D-16, 5.1D-13, -3.0D-16, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.510631 5 H s 36 -0.510631 6 H s + 830 0.510631 79 H s 832 -0.510631 80 H s + 330 0.482801 33 H s 332 -0.482801 34 H s + 534 0.482801 51 H s 536 -0.482801 52 H s + 108 0.450004 12 H s 110 -0.450004 13 H s + + Vector 217 Occ=0.000000D+00 E= 1.984089D-01 Symmetry=b1g + MO Center= 5.8D-14, -1.2D-15, 2.0D-15, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.514778 5 H s 36 -0.514778 6 H s + 830 -0.514778 79 H s 832 0.514778 80 H s + 330 0.478213 33 H s 332 -0.478213 34 H s + 534 -0.478213 51 H s 536 0.478213 52 H s + 108 0.453330 12 H s 110 -0.453330 13 H s + + Vector 218 Occ=0.000000D+00 E= 2.047845D-01 Symmetry=ag + MO Center= -2.6D-15, -5.1D-14, -8.2D-15, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.667117 41 H s 448 0.667117 44 H s + 34 0.461181 5 H s 36 0.461181 6 H s + 830 0.461181 79 H s 832 0.461181 80 H s + 330 -0.430267 33 H s 332 -0.430267 34 H s + 534 -0.430267 51 H s 536 -0.430267 52 H s + + Vector 219 Occ=0.000000D+00 E= 2.099932D-01 Symmetry=b3g + MO Center= 2.5D-08, -5.8D-10, 3.7D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.236847 29 C pz 295 -0.236847 30 C pz + 573 0.236847 55 C pz 587 -0.236847 56 C pz + 235 -0.213531 24 C pz 249 0.213531 25 C pz + 619 -0.213531 60 C pz 633 0.213531 61 C pz + 309 -0.210561 31 C pz 323 0.210561 32 C pz + + Vector 220 Occ=0.000000D+00 E= 2.106175D-01 Symmetry=b3u + MO Center= -1.1D-08, -1.6D-10, 2.7D-15, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 330 0.736055 33 H s 332 0.736055 34 H s + 534 -0.736055 51 H s 536 -0.736055 52 H s + 279 -0.402014 29 C px 293 -0.402014 30 C px + 571 -0.402014 55 C px 585 -0.402014 56 C px + 256 0.396230 26 H s 258 0.396230 27 H s + + Vector 221 Occ=0.000000D+00 E= 2.174388D-01 Symmetry=ag + MO Center= 1.1D-08, 2.0D-13, -2.9D-14, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.876300 41 H s 448 0.876300 44 H s + 330 0.517480 33 H s 332 0.517480 34 H s + 534 0.517480 51 H s 536 0.517480 52 H s + 424 -0.499253 42 C s 438 -0.499253 43 C s + 426 0.482247 42 C py 440 -0.482247 43 C py + + Vector 222 Occ=0.000000D+00 E= 2.180663D-01 Symmetry=au + MO Center= 6.7D-08, -1.2D-09, -8.3D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.335119 9 C pz 87 -0.335119 10 C pz + 781 -0.335119 75 C pz 795 0.335119 76 C pz + 119 -0.310118 14 C pz 133 0.310118 15 C pz + 735 0.310118 70 C pz 749 -0.310118 71 C pz + 45 -0.299643 7 C pz 59 0.299643 8 C pz + + Vector 223 Occ=0.000000D+00 E= 2.219513D-01 Symmetry=b3g + MO Center= -9.1D-08, 1.5D-13, -1.3D-12, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.270095 9 C pz 87 -0.270095 10 C pz + 781 0.270095 75 C pz 795 -0.270095 76 C pz + 119 -0.257639 14 C pz 133 0.257639 15 C pz + 735 -0.257639 70 C pz 749 0.257639 71 C pz + 45 -0.234105 7 C pz 59 0.234105 8 C pz + + Vector 224 Occ=0.000000D+00 E= 2.249593D-01 Symmetry=b2u + MO Center= -3.3D-16, 3.0D-12, 1.4D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 0.887633 41 H s 448 -0.887633 44 H s + 426 0.864917 42 C py 440 0.864917 43 C py + 34 -0.593750 5 H s 36 0.593750 6 H s + 830 -0.593750 79 H s 832 0.593750 80 H s + 395 -0.559525 39 C px 409 0.559525 40 C px + + Vector 225 Occ=0.000000D+00 E= 2.266276D-01 Symmetry=b1g + MO Center= 1.5D-12, -1.7D-12, 7.6D-13, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.697732 5 H s 36 -0.697732 6 H s + 830 -0.697732 79 H s 832 0.697732 80 H s + 330 -0.569183 33 H s 332 0.569183 34 H s + 534 0.569183 51 H s 536 -0.569183 52 H s + 256 -0.474504 26 H s 258 0.474504 27 H s + + Vector 226 Occ=0.000000D+00 E= 2.301296D-01 Symmetry=b2u + MO Center= -3.8D-15, 9.6D-12, -4.9D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 418 1.370459 41 H s 448 -1.370459 44 H s + 426 1.298444 42 C py 440 1.298444 43 C py + 395 -0.774809 39 C px 409 0.774809 40 C px + 455 0.774809 45 C px 469 -0.774809 46 C px + 394 -0.620915 39 C s 408 0.620915 40 C s + + Vector 227 Occ=0.000000D+00 E= 2.335773D-01 Symmetry=b1u + MO Center= -1.3D-15, 4.8D-10, 2.7D-15, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.358971 7 C pz 59 0.358971 8 C pz + 809 0.358971 77 C pz 823 0.358971 78 C pz + 73 -0.335223 9 C pz 87 -0.335223 10 C pz + 781 -0.335223 75 C pz 795 -0.335223 76 C pz + 101 -0.310873 11 N pz 767 -0.310873 74 N pz + + Vector 228 Occ=0.000000D+00 E= 2.336036D-01 Symmetry=b2g + MO Center= -2.0D-13, 1.2D-09, 3.4D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.361646 7 C pz 59 0.361646 8 C pz + 809 -0.361646 77 C pz 823 -0.361646 78 C pz + 73 -0.338187 9 C pz 87 -0.338187 10 C pz + 781 0.338187 75 C pz 795 0.338187 76 C pz + 101 -0.313263 11 N pz 767 0.313263 74 N pz + + Vector 229 Occ=0.000000D+00 E= 2.340329D-01 Symmetry=b3u + MO Center= 2.5D-12, 6.2D-16, -1.2D-14, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.705446 12 H s 110 0.705446 13 H s + 756 -0.705446 72 H s 758 -0.705446 73 H s + 2 -0.609538 1 H s 4 -0.609538 2 H s + 862 0.609538 83 H s 864 0.609538 84 H s + 144 -0.539873 16 C s 158 -0.539873 17 C s + + Vector 230 Occ=0.000000D+00 E= 2.344156D-01 Symmetry=ag + MO Center= 6.0D-10, -1.0D-13, -2.1D-15, r^2= 1.2D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.708759 12 H s 110 0.708759 13 H s + 756 0.708759 72 H s 758 0.708759 73 H s + 2 -0.601784 1 H s 4 -0.601784 2 H s + 862 -0.601784 83 H s 864 -0.601784 84 H s + 144 -0.551155 16 C s 158 -0.551155 17 C s + + Vector 231 Occ=0.000000D+00 E= 2.356299D-01 Symmetry=b1g + MO Center= -3.7D-13, -6.1D-11, -2.1D-13, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.685027 12 H s 110 -0.685027 13 H s + 756 -0.685027 72 H s 758 0.685027 73 H s + 144 -0.580172 16 C s 158 0.580172 17 C s + 704 0.580172 68 C s 718 -0.580172 69 C s + 330 -0.555015 33 H s 332 0.555015 34 H s + + Vector 232 Occ=0.000000D+00 E= 2.360052D-01 Symmetry=b1u + MO Center= 2.3D-14, 1.0D-10, 2.3D-13, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 -0.351508 31 C pz 323 -0.351508 32 C pz + 545 -0.351508 53 C pz 559 -0.351508 54 C pz + 281 0.337008 29 C pz 295 0.337008 30 C pz + 573 0.337008 55 C pz 587 0.337008 56 C pz + 267 0.297557 28 N pz 601 0.297557 57 N pz + + Vector 233 Occ=0.000000D+00 E= 2.361525D-01 Symmetry=b2u + MO Center= 2.0D-15, 2.2D-12, -9.5D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.658154 12 H s 110 -0.658154 13 H s + 756 0.658154 72 H s 758 -0.658154 73 H s + 144 -0.551045 16 C s 158 0.551045 17 C s + 704 -0.551045 68 C s 718 0.551045 69 C s + 330 -0.545771 33 H s 332 0.545771 34 H s + + Vector 234 Occ=0.000000D+00 E= 2.364233D-01 Symmetry=b2g + MO Center= -1.0D-12, 9.8D-11, -2.5D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 -0.355102 31 C pz 323 -0.355102 32 C pz + 545 0.355102 53 C pz 559 0.355102 54 C pz + 281 0.338548 29 C pz 295 0.338548 30 C pz + 573 -0.338548 55 C pz 587 -0.338548 56 C pz + 267 0.300122 28 N pz 601 -0.300122 57 N pz + + Vector 235 Occ=0.000000D+00 E= 2.530505D-01 Symmetry=b3u + MO Center= 1.4D-12, 2.9D-15, 1.7D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.790240 26 H s 258 0.790240 27 H s + 608 -0.790240 58 H s 610 -0.790240 59 H s + 204 -0.588497 22 C s 218 -0.588497 23 C s + 644 0.588497 62 C s 658 0.588497 63 C s + 2 0.483335 1 H s 4 0.483335 2 H s + + Vector 236 Occ=0.000000D+00 E= 2.534566D-01 Symmetry=ag + MO Center= -2.6D-10, 5.5D-13, 2.5D-15, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.776772 26 H s 258 0.776772 27 H s + 608 0.776772 58 H s 610 0.776772 59 H s + 204 -0.600902 22 C s 218 -0.600902 23 C s + 644 -0.600902 62 C s 658 -0.600902 63 C s + 2 0.487499 1 H s 4 0.487499 2 H s + + Vector 237 Occ=0.000000D+00 E= 2.595487D-01 Symmetry=au + MO Center= -1.3D-09, 1.2D-13, -3.2D-22, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.410360 35 C pz 355 -0.410360 36 C pz + 513 -0.410360 49 C pz 527 0.410360 50 C pz + 369 -0.264085 37 N pz 383 0.264085 38 N pz + 485 0.264085 47 N pz 499 -0.264085 48 N pz + 309 -0.255993 31 C pz 323 0.255993 32 C pz + + Vector 238 Occ=0.000000D+00 E= 2.596744D-01 Symmetry=b2u + MO Center= -2.7D-15, 4.6D-13, 1.5D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 256 0.751382 26 H s 258 -0.751382 27 H s + 608 0.751382 58 H s 610 -0.751382 59 H s + 2 0.730569 1 H s 4 -0.730569 2 H s + 862 0.730569 83 H s 864 -0.730569 84 H s + 11 0.541340 3 C px 25 -0.541340 4 C px + + Vector 239 Occ=0.000000D+00 E= 2.599641D-01 Symmetry=b1g + MO Center= 1.5D-12, 3.8D-11, -9.2D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.744774 1 H s 4 -0.744774 2 H s + 256 0.748214 26 H s 258 -0.748214 27 H s + 608 -0.748214 58 H s 610 0.748214 59 H s + 862 -0.744774 83 H s 864 0.744774 84 H s + 11 0.547796 3 C px 25 -0.547796 4 C px + + Vector 240 Occ=0.000000D+00 E= 2.658796D-01 Symmetry=b3u + MO Center= -2.8D-12, 2.6D-15, -1.8D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.814153 12 H s 110 0.814153 13 H s + 756 -0.814153 72 H s 758 -0.814153 73 H s + 256 -0.565779 26 H s 258 -0.565779 27 H s + 608 0.565779 58 H s 610 0.565779 59 H s + 10 -0.533581 3 C s 24 -0.533581 4 C s + + Vector 241 Occ=0.000000D+00 E= 2.661536D-01 Symmetry=ag + MO Center= -4.1D-11, 2.2D-13, 1.7D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 108 0.801071 12 H s 110 0.801071 13 H s + 756 0.801071 72 H s 758 0.801071 73 H s + 256 -0.622854 26 H s 258 -0.622854 27 H s + 608 -0.622854 58 H s 610 -0.622854 59 H s + 10 -0.515699 3 C s 24 -0.515699 4 C s + + Vector 242 Occ=0.000000D+00 E= 2.675267D-01 Symmetry=b3u + MO Center= 1.4D-11, -2.8D-17, -7.8D-14, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 0.884337 37 N s 380 0.884337 38 N s + 482 -0.884337 47 N s 496 -0.884337 48 N s + 232 -0.630049 24 C s 246 -0.630049 25 C s + 616 0.630049 60 C s 630 0.630049 61 C s + 339 -0.499454 35 C px 353 -0.499454 36 C px + + Vector 243 Occ=0.000000D+00 E= 2.720016D-01 Symmetry=b2u + MO Center= -4.6D-15, 2.8D-13, 1.0D-13, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.813385 1 H s 4 -0.813385 2 H s + 862 0.813385 83 H s 864 -0.813385 84 H s + 12 0.534367 3 C py 26 0.534367 4 C py + 840 0.534367 81 C py 854 0.534367 82 C py + 108 0.529763 12 H s 110 -0.529763 13 H s + + Vector 244 Occ=0.000000D+00 E= 2.721420D-01 Symmetry=b1g + MO Center= 8.7D-13, -5.7D-12, 9.6D-13, r^2= 1.3D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.799834 1 H s 4 -0.799834 2 H s + 862 -0.799834 83 H s 864 0.799834 84 H s + 108 0.541314 12 H s 110 -0.541314 13 H s + 756 -0.541314 72 H s 758 0.541314 73 H s + 12 0.532895 3 C py 26 0.532895 4 C py + + Vector 245 Occ=0.000000D+00 E= 2.822750D-01 Symmetry=ag + MO Center= -3.6D-11, -1.9D-12, -6.2D-14, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.012252 37 N s 380 1.012252 38 N s + 482 1.012252 47 N s 496 1.012252 48 N s + 232 -0.772301 24 C s 246 -0.772301 25 C s + 616 -0.772301 60 C s 630 -0.772301 61 C s + 418 -0.758066 41 H s 448 -0.758066 44 H s + + Vector 246 Occ=0.000000D+00 E= 2.947567D-01 Symmetry=b1g + MO Center= -9.5D-14, 3.6D-12, 4.6D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.819260 24 C s 246 -0.819260 25 C s + 616 -0.819260 60 C s 630 0.819260 61 C s + 116 0.752014 14 C s 130 -0.752014 15 C s + 732 -0.752014 70 C s 746 0.752014 71 C s + 394 0.746514 39 C s 408 -0.746514 40 C s + + Vector 247 Occ=0.000000D+00 E= 2.956803D-01 Symmetry=b2u + MO Center= 3.6D-15, 5.1D-13, -7.2D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.839273 14 C s 130 -0.839273 15 C s + 732 0.839273 70 C s 746 -0.839273 71 C s + 232 0.772403 24 C s 246 -0.772403 25 C s + 616 0.772403 60 C s 630 -0.772403 61 C s + 306 -0.646097 31 C s 320 0.646097 32 C s + + Vector 248 Occ=0.000000D+00 E= 3.016357D-01 Symmetry=b3g + MO Center= -5.8D-13, 2.9D-14, -9.4D-15, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.470420 39 C pz 411 -0.470420 40 C pz + 457 0.470420 45 C pz 471 -0.470420 46 C pz + 427 -0.464830 42 C pz 441 0.464830 43 C pz + 393 0.301108 39 C pz 407 -0.301108 40 C pz + 453 0.301108 45 C pz 467 -0.301108 46 C pz + + Vector 249 Occ=0.000000D+00 E= 3.040900D-01 Symmetry=b3u + MO Center= 1.3D-12, -8.6D-16, -3.1D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.092186 7 C s 56 1.092186 8 C s + 806 -1.092186 77 C s 820 -1.092186 78 C s + 116 -0.965808 14 C s 130 -0.965808 15 C s + 732 0.965808 70 C s 746 0.965808 71 C s + 145 -0.573136 16 C px 159 -0.573136 17 C px + + Vector 250 Occ=0.000000D+00 E= 3.048430D-01 Symmetry=ag + MO Center= -6.2D-11, 3.0D-13, -6.1D-14, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.127739 7 C s 56 1.127739 8 C s + 806 1.127739 77 C s 820 1.127739 78 C s + 116 -1.031078 14 C s 130 -1.031078 15 C s + 732 -1.031078 70 C s 746 -1.031078 71 C s + 72 -0.571472 9 C py 86 0.571472 10 C py + + Vector 251 Occ=0.000000D+00 E= 3.078531D-01 Symmetry=b1g + MO Center= -6.2D-12, 5.4D-12, 5.6D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.912345 14 C s 130 -0.912345 15 C s + 732 -0.912345 70 C s 746 0.912345 71 C s + 394 -0.801767 39 C s 408 0.801767 40 C s + 454 0.801767 45 C s 468 -0.801767 46 C s + 425 -0.626556 42 C px 439 0.626556 43 C px + + Vector 252 Occ=0.000000D+00 E= 3.106998D-01 Symmetry=b2u + MO Center= 1.9D-15, -1.8D-12, -5.8D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.849703 24 C s 246 -0.849703 25 C s + 616 0.849703 60 C s 630 -0.849703 61 C s + 116 -0.751883 14 C s 130 0.751883 15 C s + 732 -0.751883 70 C s 746 0.751883 71 C s + 205 -0.658866 22 C px 219 0.658866 23 C px + + Vector 253 Occ=0.000000D+00 E= 3.123215D-01 Symmetry=b3u + MO Center= 5.6D-15, -8.8D-16, 1.5D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.759515 31 C s 320 0.759515 32 C s + 542 -0.759515 53 C s 556 -0.759515 54 C s + 232 -0.645684 24 C s 246 -0.645684 25 C s + 616 0.645684 60 C s 630 0.645684 61 C s + 176 0.539059 20 N s 190 0.539059 21 N s + + Vector 254 Occ=0.000000D+00 E= 3.140721D-01 Symmetry=ag + MO Center= 5.2D-11, -4.5D-14, 1.1D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.731165 31 C s 320 0.731165 32 C s + 542 0.731165 53 C s 556 0.731165 54 C s + 232 -0.556646 24 C s 246 -0.556646 25 C s + 616 -0.556646 60 C s 630 -0.556646 61 C s + 366 -0.501878 37 N s 380 -0.501878 38 N s + + Vector 255 Occ=0.000000D+00 E= 3.165421D-01 Symmetry=b1g + MO Center= 8.8D-13, 5.6D-11, 4.8D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 0.850158 42 C px 439 -0.850158 43 C px + 232 -0.710850 24 C s 246 0.710850 25 C s + 616 0.710850 60 C s 630 -0.710850 61 C s + 394 0.707039 39 C s 408 -0.707039 40 C s + 454 -0.707039 45 C s 468 0.707039 46 C s + + Vector 256 Occ=0.000000D+00 E= 3.217882D-01 Symmetry=b2u + MO Center= 8.9D-16, -2.8D-12, -3.0D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.590949 7 C s 56 -0.590949 8 C s + 806 0.590949 77 C s 820 -0.590949 78 C s + 71 0.561291 9 C px 85 -0.561291 10 C px + 278 -0.560043 29 C s 292 0.560043 30 C s + 570 -0.560043 55 C s 584 0.560043 56 C s + + Vector 257 Occ=0.000000D+00 E= 3.337253D-01 Symmetry=b1g + MO Center= 1.1D-14, 1.8D-11, -2.7D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.713292 22 C s 218 -0.713292 23 C s + 644 -0.713292 62 C s 658 0.713292 63 C s + 12 0.707997 3 C py 26 0.707997 4 C py + 840 -0.707997 81 C py 854 -0.707997 82 C py + 42 0.656760 7 C s 56 -0.656760 8 C s + + Vector 258 Occ=0.000000D+00 E= 3.341573D-01 Symmetry=b2u + MO Center= -2.2D-15, 2.7D-12, -5.1D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.716721 22 C s 218 -0.716721 23 C s + 644 0.716721 62 C s 658 -0.716721 63 C s + 176 -0.626632 20 N s 190 0.626632 21 N s + 672 -0.626632 64 N s 686 0.626632 65 N s + 338 0.592860 35 C s 352 -0.592860 36 C s + + Vector 259 Occ=0.000000D+00 E= 3.343974D-01 Symmetry=ag + MO Center= -3.4D-11, 5.7D-13, 5.5D-14, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 0.798614 42 C s 438 0.798614 43 C s + 394 -0.580087 39 C s 408 -0.580087 40 C s + 454 -0.580087 45 C s 468 -0.580087 46 C s + 338 -0.547038 35 C s 352 -0.547038 36 C s + 510 -0.547038 49 C s 524 -0.547038 50 C s + + Vector 260 Occ=0.000000D+00 E= 3.391908D-01 Symmetry=b3u + MO Center= 5.5D-14, -2.7D-16, 4.2D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.646148 9 C s 84 0.646148 10 C s + 778 -0.646148 75 C s 792 -0.646148 76 C s + 116 -0.633868 14 C s 130 -0.633868 15 C s + 732 0.633868 70 C s 746 0.633868 71 C s + 232 -0.535707 24 C s 246 -0.535707 25 C s + + Vector 261 Occ=0.000000D+00 E= 3.457592D-01 Symmetry=ag + MO Center= 1.6D-11, -1.1D-12, -4.9D-15, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.872911 11 N s 764 0.872911 74 N s + 116 0.673007 14 C s 130 0.673007 15 C s + 732 0.673007 70 C s 746 0.673007 71 C s + 70 -0.579340 9 C s 84 -0.579340 10 C s + 778 -0.579340 75 C s 792 -0.579340 76 C s + + Vector 262 Occ=0.000000D+00 E= 3.475138D-01 Symmetry=b1g + MO Center= -4.9D-13, -2.0D-12, -1.1D-12, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.101326 42 C px 439 -1.101326 43 C px + 394 0.816484 39 C s 408 -0.816484 40 C s + 454 -0.816484 45 C s 468 0.816484 46 C s + 395 0.634405 39 C px 409 -0.634405 40 C px + 455 0.634405 45 C px 469 -0.634405 46 C px + + Vector 263 Occ=0.000000D+00 E= 3.493409D-01 Symmetry=b3u + MO Center= -9.3D-13, 1.4D-15, 6.3D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 -0.863107 28 N s 598 0.863107 57 N s + 98 0.811177 11 N s 764 -0.811177 74 N s + 307 -0.531124 31 C px 321 -0.531124 32 C px + 543 -0.531124 53 C px 557 -0.531124 54 C px + 330 -0.491575 33 H s 332 -0.491575 34 H s + + Vector 264 Occ=0.000000D+00 E= 3.603520D-01 Symmetry=b2u + MO Center= -2.3D-15, -1.1D-12, 4.4D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.016868 35 C s 352 -1.016868 36 C s + 510 1.016868 49 C s 524 -1.016868 50 C s + 232 -0.618380 24 C s 246 0.618380 25 C s + 616 -0.618380 60 C s 630 0.618380 61 C s + 396 -0.597038 39 C py 410 -0.597038 40 C py + + Vector 265 Occ=0.000000D+00 E= 3.644701D-01 Symmetry=b3u + MO Center= -1.9D-12, -3.6D-16, 1.4D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.014545 7 C s 56 1.014545 8 C s + 806 -1.014545 77 C s 820 -1.014545 78 C s + 232 -0.861471 24 C s 246 -0.861471 25 C s + 616 0.861471 60 C s 630 0.861471 61 C s + 116 -0.734896 14 C s 130 -0.734896 15 C s + + Vector 266 Occ=0.000000D+00 E= 3.659054D-01 Symmetry=ag + MO Center= -2.4D-11, -3.0D-13, -6.1D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.014867 7 C s 56 1.014867 8 C s + 806 1.014867 77 C s 820 1.014867 78 C s + 232 -0.890101 24 C s 246 -0.890101 25 C s + 616 -0.890101 60 C s 630 -0.890101 61 C s + 116 -0.727946 14 C s 130 -0.727946 15 C s + + Vector 267 Occ=0.000000D+00 E= 3.686424D-01 Symmetry=b2u + MO Center= 7.9D-15, 3.2D-12, -8.7D-15, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.707204 14 C px 131 -0.707204 15 C px + 733 -0.707204 70 C px 747 0.707204 71 C px + 176 -0.652024 20 N s 190 0.652024 21 N s + 672 -0.652024 64 N s 686 0.652024 65 N s + 12 0.619939 3 C py 26 0.619939 4 C py + + Vector 268 Occ=0.000000D+00 E= 3.700840D-01 Symmetry=b1g + MO Center= -8.0D-13, 6.5D-11, -1.0D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 0.708259 18 H s 170 -0.708259 19 H s + 696 -0.708259 66 H s 698 0.708259 67 H s + 425 0.628511 42 C px 439 -0.628511 43 C px + 279 -0.493015 29 C px 293 0.493015 30 C px + 571 -0.493015 55 C px 585 0.493015 56 C px + + Vector 269 Occ=0.000000D+00 E= 3.803092D-01 Symmetry=b1g + MO Center= -1.5D-12, 2.1D-11, 1.2D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.032026 24 C s 246 -1.032026 25 C s + 616 -1.032026 60 C s 630 1.032026 61 C s + 204 -0.614369 22 C s 218 0.614369 23 C s + 308 0.615146 31 C py 322 0.615146 32 C py + 544 -0.615146 53 C py 558 -0.615146 54 C py + + Vector 270 Occ=0.000000D+00 E= 3.937990D-01 Symmetry=ag + MO Center= 2.8D-12, -9.4D-13, -9.6D-14, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.796946 28 N s 598 1.796946 57 N s + 308 -1.140320 31 C py 322 1.140320 32 C py + 544 -1.140320 53 C py 558 1.140320 54 C py + 98 -0.929419 11 N s 764 -0.929419 74 N s + 306 -0.873949 31 C s 320 -0.873949 32 C s + + Vector 271 Occ=0.000000D+00 E= 3.949836D-01 Symmetry=b3u + MO Center= -8.9D-12, 9.4D-16, -1.3D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.053300 39 C s 408 1.053300 40 C s + 454 -1.053300 45 C s 468 -1.053300 46 C s + 425 0.913330 42 C px 439 0.913330 43 C px + 98 -0.891070 11 N s 764 0.891070 74 N s + 264 0.866671 28 N s 598 -0.866671 57 N s + + Vector 272 Occ=0.000000D+00 E= 3.962621D-01 Symmetry=b2u + MO Center= 1.3D-14, 1.6D-12, 2.0D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.007225 14 C s 130 -1.007225 15 C s + 732 1.007225 70 C s 746 -1.007225 71 C s + 338 0.899825 35 C s 352 -0.899825 36 C s + 510 0.899825 49 C s 524 -0.899825 50 C s + 144 -0.806099 16 C s 158 0.806099 17 C s + + Vector 273 Occ=0.000000D+00 E= 4.032323D-01 Symmetry=b3u + MO Center= -5.9D-13, 1.5D-15, -2.2D-13, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.958847 28 N s 598 -1.958847 57 N s + 306 -1.019982 31 C s 320 -1.019982 32 C s + 542 1.019982 53 C s 556 1.019982 54 C s + 232 -0.985272 24 C s 246 -0.985272 25 C s + 308 -0.989465 31 C py 322 0.989465 32 C py + + Vector 274 Occ=0.000000D+00 E= 4.034937D-01 Symmetry=ag + MO Center= -1.7D-11, 4.6D-12, -4.7D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.653962 28 N s 598 1.653962 57 N s + 98 1.078868 11 N s 764 1.078868 74 N s + 42 -1.025173 7 C s 56 -1.025173 8 C s + 806 -1.025173 77 C s 820 -1.025173 78 C s + 232 -1.004191 24 C s 246 -1.004191 25 C s + + Vector 275 Occ=0.000000D+00 E= 4.075888D-01 Symmetry=b1g + MO Center= 7.0D-12, 2.8D-12, -2.4D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.084939 16 C s 158 1.084939 17 C s + 704 1.084939 68 C s 718 -1.084939 69 C s + 116 1.058953 14 C s 130 -1.058953 15 C s + 732 -1.058953 70 C s 746 1.058953 71 C s + 338 0.974982 35 C s 352 -0.974982 36 C s + + Vector 276 Occ=0.000000D+00 E= 4.097148D-01 Symmetry=b3u + MO Center= -5.3D-12, -2.3D-15, 1.8D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.339877 42 C px 439 1.339877 43 C px + 394 1.197097 39 C s 408 1.197097 40 C s + 454 -1.197097 45 C s 468 -1.197097 46 C s + 366 -0.963860 37 N s 380 -0.963860 38 N s + 482 0.963860 47 N s 496 0.963860 48 N s + + Vector 277 Occ=0.000000D+00 E= 4.177526D-01 Symmetry=ag + MO Center= -1.2D-11, -1.3D-12, -9.9D-15, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 1.006523 42 C py 440 -1.006523 43 C py + 424 0.802847 42 C s 438 0.802847 43 C s + 395 -0.755726 39 C px 409 -0.755726 40 C px + 455 0.755726 45 C px 469 0.755726 46 C px + 418 0.724543 41 H s 448 0.724543 44 H s + + Vector 278 Occ=0.000000D+00 E= 4.181071D-01 Symmetry=b2u + MO Center= 9.8D-15, 1.4D-12, -1.8D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.228321 35 C px 353 -1.228321 36 C px + 366 -1.234339 37 N s 380 1.234339 38 N s + 482 -1.234339 47 N s 496 1.234339 48 N s + 511 -1.228321 49 C px 525 1.228321 50 C px + 204 -1.022027 22 C s 218 1.022027 23 C s + + Vector 279 Occ=0.000000D+00 E= 4.340963D-01 Symmetry=b3u + MO Center= -5.6D-12, -2.8D-15, -3.7D-14, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.413280 28 N s 598 -1.413280 57 N s + 308 -1.351887 31 C py 322 1.351887 32 C py + 544 1.351887 53 C py 558 -1.351887 54 C py + 233 -1.156074 24 C px 247 -1.156074 25 C px + 617 -1.156074 60 C px 631 -1.156074 61 C px + + Vector 280 Occ=0.000000D+00 E= 4.367738D-01 Symmetry=b1g + MO Center= -5.7D-14, 5.2D-11, 1.2D-12, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.952114 37 N s 380 -1.952114 38 N s + 482 -1.952114 47 N s 496 1.952114 48 N s + 339 -1.619636 35 C px 353 1.619636 36 C px + 511 -1.619636 49 C px 525 1.619636 50 C px + 278 -1.177806 29 C s 292 1.177806 30 C s + + Vector 281 Occ=0.000000D+00 E= 4.390209D-01 Symmetry=b2u + MO Center= -1.5D-14, -5.2D-12, 1.2D-13, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.318577 42 C s 438 -1.318577 43 C s + 278 1.169937 29 C s 292 -1.169937 30 C s + 570 1.169937 55 C s 584 -1.169937 56 C s + 366 -1.131238 37 N s 380 1.131238 38 N s + 482 -1.131238 47 N s 496 1.131238 48 N s + + Vector 282 Occ=0.000000D+00 E= 4.472628D-01 Symmetry=ag + MO Center= -1.5D-12, -5.2D-12, 3.7D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.030602 24 C px 247 1.030602 25 C px + 617 -1.030602 60 C px 631 -1.030602 61 C px + 308 0.881479 31 C py 322 -0.881479 32 C py + 544 0.881479 53 C py 558 -0.881479 54 C py + 117 0.850770 14 C px 131 0.850770 15 C px + + Vector 283 Occ=0.000000D+00 E= 4.607695D-01 Symmetry=b2u + MO Center= -1.5D-14, 5.3D-13, 3.0D-13, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.783400 42 C s 438 -1.783400 43 C s + 339 1.378243 35 C px 353 -1.378243 36 C px + 511 -1.378243 49 C px 525 1.378243 50 C px + 366 -1.319900 37 N s 380 1.319900 38 N s + 482 -1.319900 47 N s 496 1.319900 48 N s + + Vector 284 Occ=0.000000D+00 E= 4.658339D-01 Symmetry=b3u + MO Center= -1.0D-08, -3.6D-09, 8.7D-13, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.697013 39 C s 408 1.697013 40 C s + 454 -1.697013 45 C s 468 -1.697013 46 C s + 425 1.361268 42 C px 439 1.361268 43 C px + 338 -0.785582 35 C s 352 -0.785582 36 C s + 510 0.785582 49 C s 524 0.785582 50 C s + + Vector 285 Occ=0.000000D+00 E= 4.692031D-01 Symmetry=b1g + MO Center= -3.4D-13, 2.4D-09, 1.2D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.094902 35 C px 353 -1.094902 36 C px + 511 1.094902 49 C px 525 -1.094902 50 C px + 233 0.930663 24 C px 247 -0.930663 25 C px + 366 -0.926925 37 N s 380 0.926925 38 N s + 482 0.926925 47 N s 496 -0.926925 48 N s + + Vector 286 Occ=0.000000D+00 E= 4.759281D-01 Symmetry=ag + MO Center= 2.0D-08, -6.5D-13, 3.0D-14, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.070769 9 C s 84 1.070769 10 C s + 778 1.070769 75 C s 792 1.070769 76 C s + 424 0.936731 42 C s 438 0.936731 43 C s + 306 -0.899372 31 C s 320 -0.899372 32 C s + 542 -0.899372 53 C s 556 -0.899372 54 C s + + Vector 287 Occ=0.000000D+00 E= 4.816385D-01 Symmetry=b2u + MO Center= 3.6D-15, -2.1D-12, 6.9D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.611325 37 N s 380 -1.611325 38 N s + 482 1.611325 47 N s 496 -1.611325 48 N s + 424 -1.405366 42 C s 438 1.405366 43 C s + 306 -1.342512 31 C s 320 1.342512 32 C s + 542 -1.342512 53 C s 556 1.342512 54 C s + + Vector 288 Occ=0.000000D+00 E= 4.824537D-01 Symmetry=b1g + MO Center= 4.0D-12, -1.6D-10, -1.6D-12, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.143118 35 C s 352 1.143118 36 C s + 510 1.143118 49 C s 524 -1.143118 50 C s + 306 -1.073626 31 C s 320 1.073626 32 C s + 542 1.073626 53 C s 556 -1.073626 54 C s + 70 1.059920 9 C s 84 -1.059920 10 C s + + Vector 289 Occ=0.000000D+00 E= 4.841431D-01 Symmetry=b3u + MO Center= -2.7D-12, -1.6D-16, 8.5D-14, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.325907 9 C s 84 1.325907 10 C s + 778 -1.325907 75 C s 792 -1.325907 76 C s + 394 -1.118088 39 C s 408 -1.118088 40 C s + 454 1.118088 45 C s 468 1.118088 46 C s + 117 0.978041 14 C px 131 0.978041 15 C px + + Vector 290 Occ=0.000000D+00 E= 4.842145D-01 Symmetry=ag + MO Center= -1.4D-08, 1.2D-13, 1.4D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.141037 42 C s 438 1.141037 43 C s + 116 0.879869 14 C s 130 0.879869 15 C s + 732 0.879869 70 C s 746 0.879869 71 C s + 70 -0.845371 9 C s 84 -0.845371 10 C s + 778 -0.845371 75 C s 792 -0.845371 76 C s + + Vector 291 Occ=0.000000D+00 E= 4.986492D-01 Symmetry=b1g + MO Center= 4.8D-12, 1.1D-10, 1.2D-13, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.074065 42 C px 439 -1.074065 43 C px + 395 1.050341 39 C px 409 -1.050341 40 C px + 455 1.050341 45 C px 469 -1.050341 46 C px + 306 -0.917278 31 C s 320 0.917278 32 C s + 542 0.917278 53 C s 556 -0.917278 54 C s + + Vector 292 Occ=0.000000D+00 E= 4.987041D-01 Symmetry=b3u + MO Center= -4.7D-12, 1.0D-14, -1.9D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.656452 29 C s 292 1.656452 30 C s + 570 -1.656452 55 C s 584 -1.656452 56 C s + 308 1.292658 31 C py 322 -1.292658 32 C py + 544 -1.292658 53 C py 558 1.292658 54 C py + 98 -1.269765 11 N s 764 1.269765 74 N s + + Vector 293 Occ=0.000000D+00 E= 5.024645D-01 Symmetry=b2u + MO Center= -1.3D-14, 8.6D-14, 4.3D-15, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.141174 35 C s 352 -1.141174 36 C s + 510 1.141174 49 C s 524 -1.141174 50 C s + 10 0.856919 3 C s 24 -0.856919 4 C s + 838 0.856919 81 C s 852 -0.856919 82 C s + 233 -0.820634 24 C px 247 0.820634 25 C px + + Vector 294 Occ=0.000000D+00 E= 5.036645D-01 Symmetry=ag + MO Center= 2.4D-09, 8.0D-13, -1.2D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.547695 29 C s 292 1.547695 30 C s + 570 1.547695 55 C s 584 1.547695 56 C s + 308 1.406649 31 C py 322 -1.406649 32 C py + 544 1.406649 53 C py 558 -1.406649 54 C py + 264 -1.169602 28 N s 598 -1.169602 57 N s + + Vector 295 Occ=0.000000D+00 E= 5.181418D-01 Symmetry=b2u + MO Center= -6.1D-15, -6.6D-13, 1.4D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 1.091115 22 C px 219 -1.091115 23 C px + 645 -1.091115 62 C px 659 1.091115 63 C px + 145 1.072504 16 C px 159 -1.072504 17 C px + 705 -1.072504 68 C px 719 1.072504 69 C px + 234 0.816708 24 C py 248 0.816708 25 C py + + Vector 296 Occ=0.000000D+00 E= 5.185704D-01 Symmetry=b1g + MO Center= 1.4D-13, 9.1D-10, 6.4D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 205 1.162999 22 C px 219 -1.162999 23 C px + 645 1.162999 62 C px 659 -1.162999 63 C px + 145 1.125051 16 C px 159 -1.125051 17 C px + 705 1.125051 68 C px 719 -1.125051 69 C px + 234 0.817089 24 C py 248 0.817089 25 C py + + Vector 297 Occ=0.000000D+00 E= 5.273196D-01 Symmetry=ag + MO Center= 1.3D-09, -2.6D-12, 5.4D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.604060 24 C px 247 1.604060 25 C px + 617 -1.604060 60 C px 631 -1.604060 61 C px + 279 1.393015 29 C px 293 1.393015 30 C px + 571 -1.393015 55 C px 585 -1.393015 56 C px + 264 -1.324796 28 N s 598 -1.324796 57 N s + + Vector 298 Occ=0.000000D+00 E= 5.285171D-01 Symmetry=b2u + MO Center= 5.8D-15, -7.7D-13, -7.7D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.374883 14 C px 131 1.374883 15 C px + 733 1.374883 70 C px 747 -1.374883 71 C px + 72 1.314260 9 C py 86 1.314260 10 C py + 780 1.314260 75 C py 794 1.314260 76 C py + 44 1.193203 7 C py 58 1.193203 8 C py + + Vector 299 Occ=0.000000D+00 E= 5.293517D-01 Symmetry=b1g + MO Center= 1.1D-12, 6.9D-11, 1.9D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.354036 14 C px 131 1.354036 15 C px + 733 -1.354036 70 C px 747 1.354036 71 C px + 72 1.331148 9 C py 86 1.331148 10 C py + 780 -1.331148 75 C py 794 -1.331148 76 C py + 44 1.253461 7 C py 58 1.253461 8 C py + + Vector 300 Occ=0.000000D+00 E= 5.299910D-01 Symmetry=b3u + MO Center= 2.3D-12, 4.6D-16, -4.8D-15, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.356236 11 N s 764 -1.356236 74 N s + 205 1.171956 22 C px 219 1.171956 23 C px + 645 1.171956 62 C px 659 1.171956 63 C px + 116 -1.058089 14 C s 130 -1.058089 15 C s + 732 1.058089 70 C s 746 1.058089 71 C s + + Vector 301 Occ=0.000000D+00 E= 5.303982D-01 Symmetry=ag + MO Center= -2.0D-10, 1.5D-12, -1.0D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.238629 11 N s 764 1.238629 74 N s + 205 1.150901 22 C px 219 1.150901 23 C px + 645 -1.150901 62 C px 659 -1.150901 63 C px + 116 -1.105125 14 C s 130 -1.105125 15 C s + 732 -1.105125 70 C s 746 -1.105125 71 C s + + Vector 302 Occ=0.000000D+00 E= 5.381079D-01 Symmetry=b3u + MO Center= -9.4D-13, -1.0D-15, -1.3D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.601139 24 C px 247 1.601139 25 C px + 617 1.601139 60 C px 631 1.601139 61 C px + 279 1.435346 29 C px 293 1.435346 30 C px + 571 1.435346 55 C px 585 1.435346 56 C px + 176 1.234642 20 N s 190 1.234642 21 N s + + Vector 303 Occ=0.000000D+00 E= 5.449639D-01 Symmetry=b1g + MO Center= -1.2D-12, 1.8D-10, -4.1D-13, r^2= 9.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.626004 3 C py 26 1.626004 4 C py + 840 -1.626004 81 C py 854 -1.626004 82 C py + 10 1.452624 3 C s 24 -1.452624 4 C s + 838 -1.452624 81 C s 852 1.452624 82 C s + 44 -1.173831 7 C py 58 -1.173831 8 C py + + Vector 304 Occ=0.000000D+00 E= 5.457069D-01 Symmetry=b2u + MO Center= -3.2D-15, -2.3D-12, -8.1D-15, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.658170 3 C py 26 1.658170 4 C py + 840 1.658170 81 C py 854 1.658170 82 C py + 10 1.523044 3 C s 24 -1.523044 4 C s + 838 1.523044 81 C s 852 -1.523044 82 C s + 44 -1.187080 7 C py 58 -1.187080 8 C py + + Vector 305 Occ=0.000000D+00 E= 5.650820D-01 Symmetry=b1g + MO Center= 2.0D-12, -3.5D-11, -1.4D-12, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 1.747680 35 C py 354 1.747680 36 C py + 512 -1.747680 49 C py 526 -1.747680 50 C py + 308 -1.529263 31 C py 322 -1.529263 32 C py + 544 1.529263 53 C py 558 1.529263 54 C py + 425 -1.441454 42 C px 439 1.441454 43 C px + + Vector 306 Occ=0.000000D+00 E= 5.665287D-01 Symmetry=b1u + MO Center= 6.5D-09, -2.2D-10, 1.0D-11, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 393 0.364011 39 C pz 407 0.364011 40 C pz + 453 0.364011 45 C pz 467 0.364011 46 C pz + 423 0.284320 42 C pz 437 0.284320 43 C pz + 397 -0.274757 39 C pz 411 -0.274757 40 C pz + 457 -0.274757 45 C pz 471 -0.274757 46 C pz + + Vector 307 Occ=0.000000D+00 E= 5.707234D-01 Symmetry=b2u + MO Center= 7.8D-15, 1.8D-12, 2.9D-14, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 2.255243 35 C py 354 2.255243 36 C py + 512 2.255243 49 C py 526 2.255243 50 C py + 308 -1.346382 31 C py 322 -1.346382 32 C py + 544 -1.346382 53 C py 558 -1.346382 54 C py + 266 -1.204492 28 N py 600 -1.204492 57 N py + + Vector 308 Occ=0.000000D+00 E= 5.797161D-01 Symmetry=b2g + MO Center= -6.3D-09, 1.0D-14, 3.5D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 337 0.289940 35 C pz 351 0.289940 36 C pz + 509 -0.289940 49 C pz 523 -0.289940 50 C pz + 341 -0.227830 35 C pz 355 -0.227830 36 C pz + 513 0.227830 49 C pz 527 0.227830 50 C pz + 277 0.222339 29 C pz 291 0.222339 30 C pz + + Vector 309 Occ=0.000000D+00 E= 5.809235D-01 Symmetry=b2u + MO Center= -1.8D-14, -5.1D-13, -1.3D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.462497 29 C s 292 -1.462497 30 C s + 570 1.462497 55 C s 584 -1.462497 56 C s + 307 1.262258 31 C px 321 -1.262258 32 C px + 543 -1.262258 53 C px 557 1.262258 54 C px + 42 1.054633 7 C s 56 -1.054633 8 C s + + Vector 310 Occ=0.000000D+00 E= 5.812025D-01 Symmetry=b1g + MO Center= -4.4D-13, 9.7D-11, -1.3D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.346317 29 C s 292 -1.346317 30 C s + 570 -1.346317 55 C s 584 1.346317 56 C s + 307 1.302762 31 C px 321 -1.302762 32 C px + 543 1.302762 53 C px 557 -1.302762 54 C px + 42 1.118079 7 C s 56 -1.118079 8 C s + + Vector 311 Occ=0.000000D+00 E= 5.871124D-01 Symmetry=b1u + MO Center= 1.0D-13, -1.1D-14, 4.0D-14, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.187998 9 C pz 83 0.187998 10 C pz + 777 0.187998 75 C pz 791 0.187998 76 C pz + 277 0.186165 29 C pz 291 0.186165 30 C pz + 569 0.186165 55 C pz 583 0.186165 56 C pz + 73 -0.162791 9 C pz 87 -0.162791 10 C pz + + Vector 312 Occ=0.000000D+00 E= 5.932061D-01 Symmetry=ag + MO Center= -1.6D-11, 1.7D-12, -9.6D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.561177 29 C s 292 1.561177 30 C s + 570 1.561177 55 C s 584 1.561177 56 C s + 144 1.520775 16 C s 158 1.520775 17 C s + 704 1.520775 68 C s 718 1.520775 69 C s + 204 -1.368491 22 C s 218 -1.368491 23 C s + + Vector 313 Occ=0.000000D+00 E= 5.932628D-01 Symmetry=b2g + MO Center= -1.4D-10, 5.1D-13, -2.6D-13, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.267655 9 C pz 83 0.267655 10 C pz + 777 -0.267655 75 C pz 791 -0.267655 76 C pz + 73 -0.236696 9 C pz 87 -0.236696 10 C pz + 781 0.236696 75 C pz 795 0.236696 76 C pz + 9 0.190647 3 C pz 23 0.190647 4 C pz + + Vector 314 Occ=0.000000D+00 E= 5.936848D-01 Symmetry=b3u + MO Center= -1.7D-12, 1.1D-15, 2.9D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.567469 29 C s 292 1.567469 30 C s + 570 -1.567469 55 C s 584 -1.567469 56 C s + 144 1.550819 16 C s 158 1.550819 17 C s + 704 -1.550819 68 C s 718 -1.550819 69 C s + 204 -1.401840 22 C s 218 -1.401840 23 C s + + Vector 315 Occ=0.000000D+00 E= 5.942577D-01 Symmetry=b3g + MO Center= 6.0D-14, 7.4D-11, 4.5D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.212902 29 C pz 291 -0.212902 30 C pz + 569 0.212902 55 C pz 583 -0.212902 56 C pz + 203 0.209297 22 C pz 217 -0.209297 23 C pz + 643 0.209297 62 C pz 657 -0.209297 63 C pz + 143 0.202998 16 C pz 157 -0.202998 17 C pz + + Vector 316 Occ=0.000000D+00 E= 5.943126D-01 Symmetry=au + MO Center= 2.9D-13, -1.7D-15, -1.1D-20, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 277 0.211830 29 C pz 291 -0.211830 30 C pz + 569 -0.211830 55 C pz 583 0.211830 56 C pz + 203 0.209444 22 C pz 217 -0.209444 23 C pz + 643 -0.209444 62 C pz 657 0.209444 63 C pz + 143 0.203803 16 C pz 157 -0.203803 17 C pz + + Vector 317 Occ=0.000000D+00 E= 5.977195D-01 Symmetry=b2u + MO Center= -2.7D-14, -1.4D-12, 7.8D-15, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.733842 42 C s 438 -2.733842 43 C s + 395 -2.080283 39 C px 409 2.080283 40 C px + 455 2.080283 45 C px 469 -2.080283 46 C px + 426 1.965480 42 C py 440 1.965480 43 C py + 394 -1.804811 39 C s 408 1.804811 40 C s + + Vector 318 Occ=0.000000D+00 E= 5.988958D-01 Symmetry=b1u + MO Center= 2.9D-14, 4.7D-13, -1.5D-15, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.226897 9 C pz 83 0.226897 10 C pz + 777 0.226897 75 C pz 791 0.226897 76 C pz + 73 -0.205635 9 C pz 87 -0.205635 10 C pz + 781 -0.205635 75 C pz 795 -0.205635 76 C pz + 305 -0.198924 31 C pz 319 -0.198924 32 C pz + + Vector 319 Occ=0.000000D+00 E= 6.022638D-01 Symmetry=ag + MO Center= 3.9D-10, -1.5D-13, 1.2D-12, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.901214 7 C py 58 -0.901214 8 C py + 808 0.901214 77 C py 822 -0.901214 78 C py + 98 -0.789722 11 N s 764 -0.789722 74 N s + 70 0.604124 9 C s 84 0.604124 10 C s + 778 0.604124 75 C s 792 0.604124 76 C s + + Vector 320 Occ=0.000000D+00 E= 6.023576D-01 Symmetry=b3u + MO Center= -1.4D-13, -1.7D-16, -1.8D-13, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.981530 7 C py 58 -0.981530 8 C py + 808 -0.981530 77 C py 822 0.981530 78 C py + 98 -0.843680 11 N s 764 0.843680 74 N s + 70 0.703150 9 C s 84 0.703150 10 C s + 778 -0.703150 75 C s 792 -0.703150 76 C s + + Vector 321 Occ=0.000000D+00 E= 6.039166D-01 Symmetry=b1g + MO Center= 3.2D-13, 5.0D-12, -7.2D-14, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 1.811552 14 C px 131 -1.811552 15 C px + 733 1.811552 70 C px 747 -1.811552 71 C px + 10 -1.559991 3 C s 24 1.559991 4 C s + 838 1.559991 81 C s 852 -1.559991 82 C s + 233 -1.495179 24 C px 247 1.495179 25 C px + + Vector 322 Occ=0.000000D+00 E= 6.091525D-01 Symmetry=b2u + MO Center= -5.6D-15, -4.1D-12, 1.0D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.591003 42 C s 438 -2.591003 43 C s + 395 -2.050547 39 C px 409 2.050547 40 C px + 455 2.050547 45 C px 469 -2.050547 46 C px + 426 1.915964 42 C py 440 1.915964 43 C py + 10 1.695169 3 C s 24 -1.695169 4 C s + + Vector 323 Occ=0.000000D+00 E= 6.118028D-01 Symmetry=ag + MO Center= -2.6D-12, 4.0D-13, 1.7D-13, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.916965 39 C s 408 0.916965 40 C s + 454 0.916965 45 C s 468 0.916965 46 C s + 308 -0.564045 31 C py 322 0.564045 32 C py + 544 -0.564045 53 C py 558 0.564045 54 C py + 278 -0.534790 29 C s 292 -0.534790 30 C s + + Vector 324 Occ=0.000000D+00 E= 6.147897D-01 Symmetry=b2g + MO Center= -2.6D-11, 1.9D-13, -5.6D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.218840 3 C pz 23 0.218840 4 C pz + 837 -0.218840 81 C pz 851 -0.218840 82 C pz + 203 -0.207055 22 C pz 217 -0.207055 23 C pz + 643 0.207055 62 C pz 657 0.207055 63 C pz + 231 -0.192264 24 C pz 245 -0.192264 25 C pz + + Vector 325 Occ=0.000000D+00 E= 6.170663D-01 Symmetry=b3g + MO Center= 3.5D-13, 3.4D-11, 4.0D-17, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.282968 9 C pz 83 -0.282968 10 C pz + 277 -0.282650 29 C pz 291 0.282650 30 C pz + 569 -0.282650 55 C pz 583 0.282650 56 C pz + 777 0.282968 75 C pz 791 -0.282968 76 C pz + 281 0.277248 29 C pz 295 -0.277248 30 C pz + + Vector 326 Occ=0.000000D+00 E= 6.173634D-01 Symmetry=au + MO Center= 4.6D-14, 2.7D-14, 1.2D-21, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.284724 9 C pz 83 -0.284724 10 C pz + 277 -0.284934 29 C pz 291 0.284934 30 C pz + 569 0.284934 55 C pz 583 -0.284934 56 C pz + 777 -0.284724 75 C pz 791 0.284724 76 C pz + 281 0.279264 29 C pz 295 -0.279264 30 C pz + + Vector 327 Occ=0.000000D+00 E= 6.191546D-01 Symmetry=b1g + MO Center= -5.8D-12, 1.6D-10, -1.3D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.269495 35 C px 353 -1.269495 36 C px + 511 1.269495 49 C px 525 -1.269495 50 C px + 116 1.137640 14 C s 130 -1.137640 15 C s + 732 -1.137640 70 C s 746 1.137640 71 C s + 10 1.130208 3 C s 24 -1.130208 4 C s + + Vector 328 Occ=0.000000D+00 E= 6.226340D-01 Symmetry=b1u + MO Center= 7.5D-09, -6.0D-10, -1.3D-11, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 -0.230843 22 C pz 217 -0.230843 23 C pz + 643 -0.230843 62 C pz 657 -0.230843 63 C pz + 9 0.229020 3 C pz 23 0.229020 4 C pz + 837 0.229020 81 C pz 851 0.229020 82 C pz + 207 0.194078 22 C pz 221 0.194078 23 C pz + + Vector 329 Occ=0.000000D+00 E= 6.284522D-01 Symmetry=ag + MO Center= -1.2D-10, -1.0D-12, 5.4D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.047165 9 C s 84 1.047165 10 C s + 778 1.047165 75 C s 792 1.047165 76 C s + 117 0.888468 14 C px 131 0.888468 15 C px + 733 -0.888468 70 C px 747 -0.888468 71 C px + 176 -0.812175 20 N s 190 -0.812175 21 N s + + Vector 330 Occ=0.000000D+00 E= 6.287644D-01 Symmetry=b3u + MO Center= -1.4D-12, -5.9D-16, -7.8D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.945005 9 C s 84 0.945005 10 C s + 778 -0.945005 75 C s 792 -0.945005 76 C s + 117 0.819342 14 C px 131 0.819342 15 C px + 733 0.819342 70 C px 747 0.819342 71 C px + 176 -0.746795 20 N s 190 -0.746795 21 N s + + Vector 331 Occ=0.000000D+00 E= 6.321754D-01 Symmetry=b2u + MO Center= 7.7D-15, -2.8D-12, -3.0D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.458833 42 C s 438 -2.458833 43 C s + 426 1.960249 42 C py 440 1.960249 43 C py + 395 -1.931602 39 C px 409 1.931602 40 C px + 455 1.931602 45 C px 469 -1.931602 46 C px + 394 -1.818220 39 C s 408 1.818220 40 C s + + Vector 332 Occ=0.000000D+00 E= 6.382130D-01 Symmetry=b2g + MO Center= -7.5D-09, -7.1D-14, -2.3D-14, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.249112 31 C pz 323 0.249112 32 C pz + 545 -0.249112 53 C pz 559 -0.249112 54 C pz + 143 0.234995 16 C pz 157 0.234995 17 C pz + 703 -0.234995 68 C pz 717 -0.234995 69 C pz + 147 -0.224254 16 C pz 161 -0.224254 17 C pz + + Vector 333 Occ=0.000000D+00 E= 6.382618D-01 Symmetry=b3u + MO Center= -1.3D-12, 3.8D-16, -3.4D-14, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 421 0.446217 42 C px 435 0.446217 43 C px + 70 0.392434 9 C s 84 0.392434 10 C s + 778 -0.392434 75 C s 792 -0.392434 76 C s + 425 -0.357707 42 C px 439 -0.357707 43 C px + 338 -0.334261 35 C s 352 -0.334261 36 C s + + Vector 334 Occ=0.000000D+00 E= 6.383043D-01 Symmetry=b1g + MO Center= 2.4D-12, -3.2D-11, -7.2D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.536341 39 C py 410 1.536341 40 C py + 456 -1.536341 45 C py 470 -1.536341 46 C py + 425 -1.281799 42 C px 439 1.281799 43 C px + 144 1.147517 16 C s 158 -1.147517 17 C s + 704 -1.147517 68 C s 718 1.147517 69 C s + + Vector 335 Occ=0.000000D+00 E= 6.498799D-01 Symmetry=ag + MO Center= 6.9D-08, -5.1D-09, -7.8D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.469868 22 C s 218 0.469868 23 C s + 644 0.469868 62 C s 658 0.469868 63 C s + 205 -0.404251 22 C px 219 -0.404251 23 C px + 645 0.404251 62 C px 659 0.404251 63 C px + 144 -0.346574 16 C s 158 -0.346574 17 C s + + Vector 336 Occ=0.000000D+00 E= 6.503737D-01 Symmetry=b3g + MO Center= -2.7D-13, 4.0D-10, -8.0D-15, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.381107 42 C pz 441 -0.381107 43 C pz + 423 -0.332687 42 C pz 437 0.332687 43 C pz + 203 0.226234 22 C pz 217 -0.226234 23 C pz + 643 0.226234 62 C pz 657 -0.226234 63 C pz + 207 -0.209531 22 C pz 221 0.209531 23 C pz + + Vector 337 Occ=0.000000D+00 E= 6.516711D-01 Symmetry=b1g + MO Center= 2.2D-13, 2.1D-11, -4.1D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 0.565785 42 C px 439 -0.565785 43 C px + 396 -0.534311 39 C py 410 -0.534311 40 C py + 456 0.534311 45 C py 470 0.534311 46 C py + 44 0.490732 7 C py 58 0.490732 8 C py + 808 -0.490732 77 C py 822 -0.490732 78 C py + + Vector 338 Occ=0.000000D+00 E= 6.529253D-01 Symmetry=b1u + MO Center= -5.5D-14, -3.2D-14, 1.7D-11, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.314578 42 C pz 441 0.314578 43 C pz + 423 -0.263481 42 C pz 437 -0.263481 43 C pz + 147 -0.229880 16 C pz 161 -0.229880 17 C pz + 707 -0.229880 68 C pz 721 -0.229880 69 C pz + 341 -0.224420 35 C pz 355 -0.224420 36 C pz + + Vector 339 Occ=0.000000D+00 E= 6.530836D-01 Symmetry=b2u + MO Center= 4.9D-15, 6.2D-09, -1.2D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 0.581079 29 C s 292 -0.581079 30 C s + 570 0.581079 55 C s 584 -0.581079 56 C s + 424 -0.517661 42 C s 438 0.517661 43 C s + 144 0.485472 16 C s 158 -0.485472 17 C s + 704 0.485472 68 C s 718 -0.485472 69 C s + + Vector 340 Occ=0.000000D+00 E= 6.533839D-01 Symmetry=au + MO Center= 5.8D-14, 1.3D-14, 2.5D-21, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 0.255743 22 C pz 217 -0.255743 23 C pz + 643 -0.255743 62 C pz 657 0.255743 63 C pz + 207 -0.237529 22 C pz 221 0.237529 23 C pz + 647 0.237529 62 C pz 661 -0.237529 63 C pz + 73 0.218881 9 C pz 87 -0.218881 10 C pz + + Vector 341 Occ=0.000000D+00 E= 6.536222D-01 Symmetry=b3u + MO Center= -6.0D-08, 7.9D-16, 2.1D-15, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.423536 22 C s 218 0.423536 23 C s + 644 -0.423536 62 C s 658 -0.423536 63 C s + 117 -0.327040 14 C px 131 -0.327040 15 C px + 733 -0.327040 70 C px 747 -0.327040 71 C px + 70 -0.324056 9 C s 84 -0.324056 10 C s + + Vector 342 Occ=0.000000D+00 E= 6.571775D-01 Symmetry=ag + MO Center= -3.7D-11, 2.6D-14, -2.5D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.437830 14 C s 130 0.437830 15 C s + 732 0.437830 70 C s 746 0.437830 71 C s + 70 -0.360529 9 C s 84 -0.360529 10 C s + 778 -0.360529 75 C s 792 -0.360529 76 C s + 117 -0.270310 14 C px 131 -0.270310 15 C px + + Vector 343 Occ=0.000000D+00 E= 6.583165D-01 Symmetry=b2u + MO Center= -5.5D-15, -1.4D-09, -2.1D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.670120 39 C s 408 -0.670120 40 C s + 454 0.670120 45 C s 468 -0.670120 46 C s + 424 -0.634306 42 C s 438 0.634306 43 C s + 426 -0.592099 42 C py 440 -0.592099 43 C py + 395 0.462875 39 C px 409 -0.462875 40 C px + + Vector 344 Occ=0.000000D+00 E= 6.609764D-01 Symmetry=b3u + MO Center= -5.1D-09, -3.3D-16, 1.9D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.374368 14 C s 130 0.374368 15 C s + 732 -0.374368 70 C s 746 -0.374368 71 C s + 206 0.291898 22 C py 220 -0.291898 23 C py + 646 -0.291898 62 C py 660 0.291898 63 C py + 425 -0.280298 42 C px 439 -0.280298 43 C px + + Vector 345 Occ=0.000000D+00 E= 6.610767D-01 Symmetry=b3u + MO Center= -4.0D-09, 8.6D-16, 2.7D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.729509 16 C s 158 0.729509 17 C s + 704 -0.729509 68 C s 718 -0.729509 69 C s + 204 -0.514618 22 C s 218 -0.514618 23 C s + 644 0.514618 62 C s 658 0.514618 63 C s + 145 0.395207 16 C px 159 0.395207 17 C px + + Vector 346 Occ=0.000000D+00 E= 6.611786D-01 Symmetry=ag + MO Center= 1.0D-11, 1.4D-13, 9.7D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 0.628637 16 C s 158 0.628637 17 C s + 704 0.628637 68 C s 718 0.628637 69 C s + 204 -0.452086 22 C s 218 -0.452086 23 C s + 644 -0.452086 62 C s 658 -0.452086 63 C s + 206 -0.424733 22 C py 220 0.424733 23 C py + + Vector 347 Occ=0.000000D+00 E= 6.613510D-01 Symmetry=b3g + MO Center= 4.1D-13, 3.1D-10, -1.4D-15, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.621435 42 C pz 441 -0.621435 43 C pz + 423 -0.542326 42 C pz 437 0.542326 43 C pz + 147 0.170489 16 C pz 161 -0.170489 17 C pz + 707 0.170489 68 C pz 721 -0.170489 69 C pz + 143 -0.167481 16 C pz 157 0.167481 17 C pz + + Vector 348 Occ=0.000000D+00 E= 6.614536D-01 Symmetry=b2g + MO Center= 9.6D-11, -1.9D-13, -7.3D-14, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.341682 22 C pz 221 0.341682 23 C pz + 647 -0.341682 62 C pz 661 -0.341682 63 C pz + 9 -0.277066 3 C pz 23 -0.277066 4 C pz + 203 -0.276649 22 C pz 217 -0.276649 23 C pz + 309 -0.276493 31 C pz 323 -0.276493 32 C pz + + Vector 349 Occ=0.000000D+00 E= 6.660143D-01 Symmetry=b1g + MO Center= -3.6D-13, 4.1D-12, -1.1D-12, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.024724 39 C py 410 1.024724 40 C py + 456 -1.024724 45 C py 470 -1.024724 46 C py + 425 -0.870436 42 C px 439 0.870436 43 C px + 204 -0.583672 22 C s 218 0.583672 23 C s + 644 0.583672 62 C s 658 -0.583672 63 C s + + Vector 350 Occ=0.000000D+00 E= 6.661958D-01 Symmetry=b1u + MO Center= -9.8D-14, 3.2D-14, -9.6D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.321675 42 C pz 441 -0.321675 43 C pz + 207 0.303028 22 C pz 221 0.303028 23 C pz + 647 0.303028 62 C pz 661 0.303028 63 C pz + 13 0.254806 3 C pz 27 0.254806 4 C pz + 841 0.254806 81 C pz 855 0.254806 82 C pz + + Vector 351 Occ=0.000000D+00 E= 6.734310D-01 Symmetry=b3u + MO Center= 1.3D-09, -1.9D-15, -1.4D-15, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.611999 39 C s 408 0.611999 40 C s + 454 -0.611999 45 C s 468 -0.611999 46 C s + 306 -0.487272 31 C s 320 -0.487272 32 C s + 542 0.487272 53 C s 556 0.487272 54 C s + 278 -0.448875 29 C s 292 -0.448875 30 C s + + Vector 352 Occ=0.000000D+00 E= 6.748152D-01 Symmetry=ag + MO Center= 3.4D-11, 2.1D-13, -6.5D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.444552 31 C s 320 0.444552 32 C s + 542 0.444552 53 C s 556 0.444552 54 C s + 144 -0.381310 16 C s 158 -0.381310 17 C s + 704 -0.381310 68 C s 718 -0.381310 69 C s + 204 0.371022 22 C s 218 0.371022 23 C s + + Vector 353 Occ=0.000000D+00 E= 6.773739D-01 Symmetry=b2u + MO Center= 2.2D-08, -2.3D-10, -1.8D-11, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.008389 3 C s 24 -1.008389 4 C s + 838 1.008389 81 C s 852 -1.008389 82 C s + 70 -0.853087 9 C s 84 0.853087 10 C s + 778 -0.853087 75 C s 792 0.853087 76 C s + 204 -0.754252 22 C s 218 0.754252 23 C s + + Vector 354 Occ=0.000000D+00 E= 6.821596D-01 Symmetry=b2g + MO Center= -4.0D-11, -8.6D-13, 1.4D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.430015 16 C pz 161 0.430015 17 C pz + 707 -0.430015 68 C pz 721 -0.430015 69 C pz + 45 -0.338933 7 C pz 59 -0.338933 8 C pz + 809 0.338933 77 C pz 823 0.338933 78 C pz + 143 -0.296782 16 C pz 157 -0.296782 17 C pz + + Vector 355 Occ=0.000000D+00 E= 6.865306D-01 Symmetry=b1g + MO Center= -1.1D-09, -3.0D-11, -1.3D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.881563 9 C s 84 -0.881563 10 C s + 778 -0.881564 75 C s 792 0.881564 76 C s + 278 -0.872371 29 C s 292 0.872371 30 C s + 570 0.872371 55 C s 584 -0.872371 56 C s + 339 -0.736765 35 C px 353 0.736765 36 C px + + Vector 356 Occ=0.000000D+00 E= 6.867676D-01 Symmetry=b2u + MO Center= 1.3D-14, -3.4D-11, -2.1D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -0.985704 29 C s 292 0.985704 30 C s + 570 -0.985704 55 C s 584 0.985704 56 C s + 70 0.968133 9 C s 84 -0.968133 10 C s + 778 0.968133 75 C s 792 -0.968133 76 C s + 339 -0.722510 35 C px 353 0.722510 36 C px + + Vector 357 Occ=0.000000D+00 E= 6.887672D-01 Symmetry=b1u + MO Center= -7.5D-14, -3.3D-14, 1.5D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.439325 42 C pz 441 0.439325 43 C pz + 147 0.397792 16 C pz 161 0.397792 17 C pz + 707 0.397792 68 C pz 721 0.397792 69 C pz + 309 0.368159 31 C pz 323 0.368159 32 C pz + 545 0.368159 53 C pz 559 0.368159 54 C pz + + Vector 358 Occ=0.000000D+00 E= 6.897152D-01 Symmetry=au + MO Center= 7.3D-15, 6.3D-14, -2.0D-19, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.415190 24 C pz 249 -0.415190 25 C pz + 619 -0.415190 60 C pz 633 0.415190 61 C pz + 341 -0.378559 35 C pz 355 0.378559 36 C pz + 513 0.378559 49 C pz 527 -0.378559 50 C pz + 119 0.359754 14 C pz 133 -0.359754 15 C pz + + Vector 359 Occ=0.000000D+00 E= 6.902912D-01 Symmetry=b1g + MO Center= -2.3D-08, -1.2D-10, -1.3D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.482003 39 C py 410 1.482003 40 C py + 456 -1.482003 45 C py 470 -1.482003 46 C py + 425 -1.331093 42 C px 439 1.331093 43 C px + 10 -1.118630 3 C s 24 1.118630 4 C s + 838 1.118630 81 C s 852 -1.118630 82 C s + + Vector 360 Occ=0.000000D+00 E= 6.915494D-01 Symmetry=b3g + MO Center= -3.1D-13, -7.1D-12, 1.5D-11, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.404940 24 C pz 249 -0.404940 25 C pz + 619 0.404940 60 C pz 633 -0.404940 61 C pz + 119 0.395798 14 C pz 133 -0.395798 15 C pz + 735 0.395798 70 C pz 749 -0.395798 71 C pz + 341 -0.352781 35 C pz 355 0.352781 36 C pz + + Vector 361 Occ=0.000000D+00 E= 6.964824D-01 Symmetry=b3u + MO Center= -2.0D-10, 3.9D-16, 7.9D-14, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.728943 28 N s 598 -0.728943 57 N s + 308 -0.562338 31 C py 322 0.562338 32 C py + 544 0.562338 53 C py 558 -0.562338 54 C py + 306 -0.521476 31 C s 320 -0.521476 32 C s + 542 0.521476 53 C s 556 0.521476 54 C s + + Vector 362 Occ=0.000000D+00 E= 6.978275D-01 Symmetry=ag + MO Center= 1.7D-12, 3.6D-10, 6.5D-13, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.611251 22 C s 218 0.611251 23 C s + 644 0.611251 62 C s 658 0.611251 63 C s + 144 -0.547062 16 C s 158 -0.547062 17 C s + 264 -0.546426 28 N s 598 -0.546426 57 N s + 704 -0.547062 68 C s 718 -0.547062 69 C s + + Vector 363 Occ=0.000000D+00 E= 7.020179D-01 Symmetry=b3u + MO Center= 4.2D-08, -7.3D-09, 1.6D-11, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 0.924565 22 C s 218 0.924565 23 C s + 644 -0.924565 62 C s 658 -0.924565 63 C s + 144 -0.824756 16 C s 158 -0.824756 17 C s + 704 0.824756 68 C s 718 0.824756 69 C s + 146 -0.554629 16 C py 160 0.554629 17 C py + + Vector 364 Occ=0.000000D+00 E= 7.041472D-01 Symmetry=au + MO Center= -3.2D-13, -2.5D-14, -2.5D-20, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.388560 3 C pz 27 -0.388560 4 C pz + 841 -0.388560 81 C pz 855 0.388560 82 C pz + 207 0.355004 22 C pz 221 -0.355004 23 C pz + 647 -0.355004 62 C pz 661 0.355004 63 C pz + 147 -0.299855 16 C pz 161 0.299855 17 C pz + + Vector 365 Occ=0.000000D+00 E= 7.065777D-01 Symmetry=b3g + MO Center= 2.4D-10, -2.6D-10, -1.9D-10, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.366920 16 C pz 161 -0.366920 17 C pz + 707 0.366920 68 C pz 721 -0.366920 69 C pz + 207 -0.355559 22 C pz 221 0.355559 23 C pz + 647 -0.355559 62 C pz 661 0.355559 63 C pz + 13 -0.324047 3 C pz 27 0.324047 4 C pz + + Vector 366 Occ=0.000000D+00 E= 7.069157D-01 Symmetry=b2u + MO Center= 4.9D-15, 6.5D-12, 2.0D-10, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.081002 22 C s 218 1.081002 23 C s + 644 -1.081002 62 C s 658 1.081002 63 C s + 144 1.007671 16 C s 158 -1.007671 17 C s + 704 1.007671 68 C s 718 -1.007671 69 C s + 205 0.521890 22 C px 219 -0.521890 23 C px + + Vector 367 Occ=0.000000D+00 E= 7.090091D-01 Symmetry=ag + MO Center= -3.8D-08, -2.3D-12, -6.5D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -0.632411 22 C s 218 -0.632411 23 C s + 644 -0.632411 62 C s 658 -0.632411 63 C s + 144 0.626070 16 C s 158 0.626070 17 C s + 704 0.626070 68 C s 718 0.626070 69 C s + 116 -0.487717 14 C s 130 -0.487717 15 C s + + Vector 368 Occ=0.000000D+00 E= 7.097916D-01 Symmetry=b1g + MO Center= 6.9D-10, 6.8D-09, -7.9D-13, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.183267 22 C s 218 1.183267 23 C s + 644 1.183267 62 C s 658 -1.183267 63 C s + 144 1.139294 16 C s 158 -1.139294 17 C s + 704 -1.139294 68 C s 718 1.139294 69 C s + 396 -0.821492 39 C py 410 -0.821492 40 C py + + Vector 369 Occ=0.000000D+00 E= 7.148794D-01 Symmetry=b2u + MO Center= -2.7D-15, -3.0D-11, -3.6D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.490248 3 C s 24 -1.490248 4 C s + 838 1.490248 81 C s 852 -1.490248 82 C s + 11 0.840036 3 C px 25 -0.840036 4 C px + 839 -0.840036 81 C px 853 0.840036 82 C px + 12 0.618194 3 C py 26 0.618194 4 C py + + Vector 370 Occ=0.000000D+00 E= 7.153507D-01 Symmetry=b1g + MO Center= -9.9D-11, 3.4D-10, 3.1D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.190032 3 C s 24 -1.190032 4 C s + 838 -1.190032 81 C s 852 1.190032 82 C s + 11 0.693240 3 C px 25 -0.693240 4 C px + 839 0.693240 81 C px 853 -0.693240 82 C px + 396 0.598415 39 C py 410 0.598415 40 C py + + Vector 371 Occ=0.000000D+00 E= 7.166135D-01 Symmetry=b3u + MO Center= -1.5D-10, -4.7D-16, -1.3D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.554143 11 N s 764 -0.554143 74 N s + 264 -0.508501 28 N s 598 0.508501 57 N s + 44 -0.456215 7 C py 58 0.456215 8 C py + 808 0.456215 77 C py 822 -0.456215 78 C py + 278 -0.357561 29 C s 292 -0.357561 30 C s + + Vector 372 Occ=0.000000D+00 E= 7.190580D-01 Symmetry=ag + MO Center= -1.9D-10, 6.4D-11, -1.4D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.452860 11 N s 764 0.452860 74 N s + 424 -0.437400 42 C s 438 -0.437400 43 C s + 44 -0.410071 7 C py 58 0.410071 8 C py + 808 -0.410071 77 C py 822 0.410071 78 C py + 278 -0.314864 29 C s 292 -0.314864 30 C s + + Vector 373 Occ=0.000000D+00 E= 7.222165D-01 Symmetry=b2g + MO Center= -1.3D-12, 4.9D-14, 1.5D-12, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 207 0.427474 22 C pz 221 0.427474 23 C pz + 647 -0.427474 62 C pz 661 -0.427474 63 C pz + 45 0.420750 7 C pz 59 0.420750 8 C pz + 809 -0.420750 77 C pz 823 -0.420750 78 C pz + 235 -0.389221 24 C pz 249 -0.389221 25 C pz + + Vector 374 Occ=0.000000D+00 E= 7.257060D-01 Symmetry=b1u + MO Center= 1.4D-14, 6.2D-11, 7.3D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 -0.489592 42 C pz 441 -0.489592 43 C pz + 235 0.449897 24 C pz 249 0.449897 25 C pz + 619 0.449897 60 C pz 633 0.449897 61 C pz + 207 -0.360522 22 C pz 221 -0.360522 23 C pz + 647 -0.360522 62 C pz 661 -0.360522 63 C pz + + Vector 375 Occ=0.000000D+00 E= 7.268557D-01 Symmetry=ag + MO Center= -2.2D-09, 1.0D-10, -1.4D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.578576 11 N s 764 -0.578576 74 N s + 44 0.527441 7 C py 58 -0.527441 8 C py + 808 0.527441 77 C py 822 -0.527441 78 C py + 233 -0.410622 24 C px 247 -0.410622 25 C px + 617 0.410622 60 C px 631 0.410622 61 C px + + Vector 376 Occ=0.000000D+00 E= 7.282055D-01 Symmetry=b1g + MO Center= 8.1D-10, 2.4D-11, 3.5D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.009095 3 C s 24 -1.009095 4 C s + 838 -1.009095 81 C s 852 1.009095 82 C s + 12 0.547547 3 C py 26 0.547547 4 C py + 840 -0.547547 81 C py 854 -0.547547 82 C py + 425 -0.511099 42 C px 439 0.511099 43 C px + + Vector 377 Occ=0.000000D+00 E= 7.287449D-01 Symmetry=b3u + MO Center= -7.2D-11, -2.1D-15, 3.7D-14, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.577105 11 N s 764 -0.577105 74 N s + 233 0.570699 24 C px 247 0.570699 25 C px + 617 0.570699 60 C px 631 0.570699 61 C px + 44 -0.522289 7 C py 58 0.522289 8 C py + 808 0.522289 77 C py 822 -0.522289 78 C py + + Vector 378 Occ=0.000000D+00 E= 7.325507D-01 Symmetry=au + MO Center= -1.0D-10, -3.1D-15, -3.9D-21, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.460733 16 C pz 161 -0.460733 17 C pz + 707 -0.460733 68 C pz 721 0.460733 69 C pz + 207 -0.444842 22 C pz 221 0.444842 23 C pz + 647 0.444842 62 C pz 661 -0.444842 63 C pz + 13 0.392146 3 C pz 27 -0.392146 4 C pz + + Vector 379 Occ=0.000000D+00 E= 7.344860D-01 Symmetry=b2u + MO Center= 7.2D-15, 3.3D-11, -2.7D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.898344 3 C s 24 -0.898344 4 C s + 838 0.898344 81 C s 852 -0.898344 82 C s + 12 0.568700 3 C py 26 0.568700 4 C py + 840 0.568700 81 C py 854 0.568700 82 C py + 339 0.441742 35 C px 353 -0.441742 36 C px + + Vector 380 Occ=0.000000D+00 E= 7.350791D-01 Symmetry=b2g + MO Center= -2.4D-13, -4.1D-13, -1.6D-11, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.545095 29 C pz 295 0.545095 30 C pz + 573 -0.545095 55 C pz 587 -0.545095 56 C pz + 73 0.511847 9 C pz 87 0.511847 10 C pz + 781 -0.511847 75 C pz 795 -0.511847 76 C pz + 235 -0.333305 24 C pz 249 -0.333305 25 C pz + + Vector 381 Occ=0.000000D+00 E= 7.355947D-01 Symmetry=b1u + MO Center= 2.9D-15, 1.4D-12, 4.7D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 281 0.525020 29 C pz 295 0.525020 30 C pz + 573 0.525020 55 C pz 587 0.525020 56 C pz + 73 0.515705 9 C pz 87 0.515705 10 C pz + 781 0.515705 75 C pz 795 0.515705 76 C pz + 45 -0.366044 7 C pz 59 -0.366044 8 C pz + + Vector 382 Occ=0.000000D+00 E= 7.358086D-01 Symmetry=b3g + MO Center= -6.6D-14, -1.8D-14, 2.2D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.468068 3 C pz 27 -0.468068 4 C pz + 841 0.468068 81 C pz 855 -0.468068 82 C pz + 207 -0.448980 22 C pz 221 0.448980 23 C pz + 647 -0.448980 62 C pz 661 0.448980 63 C pz + 341 -0.446521 35 C pz 355 0.446521 36 C pz + + Vector 383 Occ=0.000000D+00 E= 7.370772D-01 Symmetry=ag + MO Center= -1.2D-09, -1.6D-10, -4.9D-13, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.832788 28 N s 598 0.832788 57 N s + 306 -0.725933 31 C s 320 -0.725933 32 C s + 542 -0.725933 53 C s 556 -0.725933 54 C s + 308 -0.377965 31 C py 322 0.377965 32 C py + 544 -0.377965 53 C py 558 0.377965 54 C py + + Vector 384 Occ=0.000000D+00 E= 7.408805D-01 Symmetry=b1g + MO Center= 3.1D-10, 1.9D-10, -3.4D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -0.499383 42 C px 439 0.499383 43 C px + 232 0.463926 24 C s 246 -0.463926 25 C s + 616 -0.463926 60 C s 630 0.463926 61 C s + 279 0.431278 29 C px 293 -0.431278 30 C px + 571 0.431278 55 C px 585 -0.431278 56 C px + + Vector 385 Occ=0.000000D+00 E= 7.620245D-01 Symmetry=au + MO Center= -2.0D-10, -4.1D-14, -1.1D-20, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.657970 39 C pz 411 -0.657970 40 C pz + 457 -0.657970 45 C pz 471 0.657970 46 C pz + 235 0.375692 24 C pz 249 -0.375692 25 C pz + 393 -0.377484 39 C pz 407 0.377484 40 C pz + 453 0.377484 45 C pz 467 -0.377484 46 C pz + + Vector 386 Occ=0.000000D+00 E= 7.645125D-01 Symmetry=b2u + MO Center= -5.7D-15, 8.8D-11, -7.6D-14, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 -1.248579 42 C py 440 -1.248579 43 C py + 424 -1.157900 42 C s 438 1.157900 43 C s + 395 1.141926 39 C px 409 -1.141926 40 C px + 455 -1.141926 45 C px 469 1.141926 46 C px + 394 0.847367 39 C s 408 -0.847367 40 C s + + Vector 387 Occ=0.000000D+00 E= 7.681231D-01 Symmetry=b1g + MO Center= 1.6D-10, -1.8D-10, -1.1D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.441412 39 C py 410 3.441412 40 C py + 456 -3.441412 45 C py 470 -3.441412 46 C py + 425 -2.818643 42 C px 439 2.818643 43 C px + 366 2.308168 37 N s 380 -2.308168 38 N s + 482 -2.308168 47 N s 496 2.308168 48 N s + + Vector 388 Occ=0.000000D+00 E= 7.691450D-01 Symmetry=b3u + MO Center= -9.9D-13, -1.0D-15, -8.2D-14, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.681184 28 N s 598 -0.681184 57 N s + 307 0.632865 31 C px 321 0.632865 32 C px + 543 0.632865 53 C px 557 0.632865 54 C px + 306 -0.543284 31 C s 320 -0.543284 32 C s + 542 0.543284 53 C s 556 0.543284 54 C s + + Vector 389 Occ=0.000000D+00 E= 7.731428D-01 Symmetry=b2g + MO Center= 1.7D-12, 1.7D-13, 8.8D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 147 0.506601 16 C pz 161 0.506601 17 C pz + 707 -0.506601 68 C pz 721 -0.506601 69 C pz + 119 -0.371746 14 C pz 133 -0.371746 15 C pz + 735 0.371746 70 C pz 749 0.371746 71 C pz + 45 0.361800 7 C pz 59 0.361800 8 C pz + + Vector 390 Occ=0.000000D+00 E= 7.733337D-01 Symmetry=b2u + MO Center= 5.6D-16, 1.9D-12, -5.9D-13, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.514873 37 N s 380 -1.514873 38 N s + 482 1.514873 47 N s 496 -1.514873 48 N s + 339 -1.322449 35 C px 353 1.322449 36 C px + 511 1.322449 49 C px 525 -1.322449 50 C px + 395 1.312684 39 C px 409 -1.312684 40 C px + + Vector 391 Occ=0.000000D+00 E= 7.733361D-01 Symmetry=b1u + MO Center= 1.7D-14, 6.1D-12, 2.9D-14, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 427 0.497707 42 C pz 441 0.497707 43 C pz + 119 0.466678 14 C pz 133 0.466678 15 C pz + 735 0.466678 70 C pz 749 0.466678 71 C pz + 147 -0.399517 16 C pz 161 -0.399517 17 C pz + 707 -0.399517 68 C pz 721 -0.399517 69 C pz + + Vector 392 Occ=0.000000D+00 E= 7.751879D-01 Symmetry=ag + MO Center= -3.3D-12, 1.1D-11, -4.2D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.939348 11 N s 764 -0.939348 74 N s + 42 0.896831 7 C s 56 0.896831 8 C s + 806 0.896831 77 C s 820 0.896831 78 C s + 72 -0.645150 9 C py 86 0.645150 10 C py + 780 -0.645150 75 C py 794 0.645150 76 C py + + Vector 393 Occ=0.000000D+00 E= 7.752567D-01 Symmetry=b3u + MO Center= -7.3D-12, -3.4D-16, -8.2D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.965795 11 N s 764 0.965795 74 N s + 42 0.912475 7 C s 56 0.912475 8 C s + 806 -0.912475 77 C s 820 -0.912475 78 C s + 72 -0.658540 9 C py 86 0.658540 10 C py + 780 0.658540 75 C py 794 -0.658540 76 C py + + Vector 394 Occ=0.000000D+00 E= 7.759614D-01 Symmetry=ag + MO Center= 1.2D-10, 2.5D-12, -1.5D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 0.592203 31 C px 321 0.592203 32 C px + 543 -0.592203 53 C px 557 -0.592203 54 C px + 264 0.510399 28 N s 598 0.510399 57 N s + 338 -0.500342 35 C s 352 -0.500342 36 C s + 510 -0.500342 49 C s 524 -0.500342 50 C s + + Vector 395 Occ=0.000000D+00 E= 7.871901D-01 Symmetry=b1u + MO Center= 1.4D-14, 1.7D-10, -8.9D-14, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.432556 9 C pz 87 0.432556 10 C pz + 781 0.432556 75 C pz 795 0.432556 76 C pz + 207 0.428203 22 C pz 221 0.428203 23 C pz + 647 0.428203 62 C pz 661 0.428203 63 C pz + 147 -0.374249 16 C pz 161 -0.374249 17 C pz + + Vector 396 Occ=0.000000D+00 E= 7.956255D-01 Symmetry=b2g + MO Center= -4.3D-13, 1.8D-13, -9.5D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.448239 9 C pz 87 0.448239 10 C pz + 781 -0.448239 75 C pz 795 -0.448239 76 C pz + 119 -0.389655 14 C pz 133 -0.389655 15 C pz + 735 0.389655 70 C pz 749 0.389655 71 C pz + 281 -0.333258 29 C pz 295 -0.333258 30 C pz + + Vector 397 Occ=0.000000D+00 E= 7.966868D-01 Symmetry=b3g + MO Center= 1.7D-13, 8.2D-13, 8.6D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.431608 3 C pz 27 -0.431608 4 C pz + 841 0.431608 81 C pz 855 -0.431608 82 C pz + 281 -0.401882 29 C pz 295 0.401882 30 C pz + 573 -0.401882 55 C pz 587 0.401882 56 C pz + 341 0.394868 35 C pz 355 -0.394868 36 C pz + + Vector 398 Occ=0.000000D+00 E= 8.092780D-01 Symmetry=au + MO Center= 6.7D-11, -6.7D-16, -2.6D-21, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.417843 9 C pz 87 -0.417843 10 C pz + 781 -0.417843 75 C pz 795 0.417843 76 C pz + 397 0.365579 39 C pz 411 -0.365579 40 C pz + 457 -0.365579 45 C pz 471 0.365579 46 C pz + 281 0.343017 29 C pz 295 -0.343017 30 C pz + + Vector 399 Occ=0.000000D+00 E= 8.253822D-01 Symmetry=b3g + MO Center= -1.2D-13, 1.1D-13, -1.9D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.550724 31 C pz 323 -0.550724 32 C pz + 545 0.550724 53 C pz 559 -0.550724 54 C pz + 45 0.544506 7 C pz 59 -0.544506 8 C pz + 809 0.544506 77 C pz 823 -0.544506 78 C pz + 341 -0.342260 35 C pz 355 0.342260 36 C pz + + Vector 400 Occ=0.000000D+00 E= 8.277183D-01 Symmetry=b2g + MO Center= 3.7D-13, -3.4D-13, -2.8D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.756222 24 C pz 249 0.756222 25 C pz + 619 -0.756222 60 C pz 633 -0.756222 61 C pz + 101 -0.412050 11 N pz 767 0.412050 74 N pz + 179 -0.365999 20 N pz 193 -0.365999 21 N pz + 675 0.365999 64 N pz 689 0.365999 65 N pz + + Vector 401 Occ=0.000000D+00 E= 8.300053D-01 Symmetry=b1u + MO Center= -1.8D-14, 6.2D-12, -6.2D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.764631 24 C pz 249 0.764631 25 C pz + 619 0.764631 60 C pz 633 0.764631 61 C pz + 101 -0.460052 11 N pz 767 -0.460052 74 N pz + 179 -0.444688 20 N pz 193 -0.444688 21 N pz + 675 -0.444688 64 N pz 689 -0.444688 65 N pz + + Vector 402 Occ=0.000000D+00 E= 8.304631D-01 Symmetry=au + MO Center= 1.2D-12, -2.2D-15, 2.8D-22, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.526236 7 C pz 59 0.526236 8 C pz + 809 0.526236 77 C pz 823 -0.526236 78 C pz + 119 0.510578 14 C pz 133 -0.510578 15 C pz + 735 -0.510578 70 C pz 749 0.510578 71 C pz + 13 0.481040 3 C pz 27 -0.481040 4 C pz + + Vector 403 Occ=0.000000D+00 E= 8.397989D-01 Symmetry=b1u + MO Center= -9.7D-15, 7.3D-12, 1.3D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.683731 14 C pz 133 0.683731 15 C pz + 735 0.683731 70 C pz 749 0.683731 71 C pz + 179 -0.391417 20 N pz 193 -0.391417 21 N pz + 675 -0.391417 64 N pz 689 -0.391417 65 N pz + 267 -0.350477 28 N pz 601 -0.350477 57 N pz + + Vector 404 Occ=0.000000D+00 E= 8.503379D-01 Symmetry=b2g + MO Center= -7.8D-14, 7.2D-14, -7.4D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.640174 14 C pz 133 0.640174 15 C pz + 735 -0.640174 70 C pz 749 -0.640174 71 C pz + 309 0.526092 31 C pz 323 0.526092 32 C pz + 545 -0.526092 53 C pz 559 -0.526092 54 C pz + 179 -0.486361 20 N pz 193 -0.486361 21 N pz + + Vector 405 Occ=0.000000D+00 E= 8.602783D-01 Symmetry=b2u + MO Center= 9.0D-15, -7.6D-13, -3.2D-14, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.050534 35 C px 353 -2.050534 36 C px + 511 -2.050534 49 C px 525 2.050534 50 C px + 307 1.564680 31 C px 321 -1.564680 32 C px + 543 -1.564680 53 C px 557 1.564680 54 C px + 426 -1.418702 42 C py 440 -1.418702 43 C py + + Vector 406 Occ=0.000000D+00 E= 8.619283D-01 Symmetry=b3g + MO Center= 1.5D-13, 1.3D-12, 5.6D-15, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.564536 14 C pz 133 -0.564536 15 C pz + 735 0.564536 70 C pz 749 -0.564536 71 C pz + 397 -0.556480 39 C pz 411 0.556480 40 C pz + 427 0.558501 42 C pz 441 -0.558501 43 C pz + 457 -0.556480 45 C pz 471 0.556480 46 C pz + + Vector 407 Occ=0.000000D+00 E= 8.633637D-01 Symmetry=b1g + MO Center= -1.6D-11, -9.8D-12, -1.0D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 2.153698 39 C py 410 2.153698 40 C py + 456 -2.153698 45 C py 470 -2.153698 46 C py + 425 -1.479940 42 C px 439 1.479940 43 C px + 280 0.927302 29 C py 294 0.927302 30 C py + 572 -0.927302 55 C py 586 -0.927302 56 C py + + Vector 408 Occ=0.000000D+00 E= 8.692104D-01 Symmetry=au + MO Center= -1.7D-12, -3.7D-15, 1.4D-21, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.566423 7 C pz 59 -0.566423 8 C pz + 809 -0.566423 77 C pz 823 0.566423 78 C pz + 73 -0.551027 9 C pz 87 0.551027 10 C pz + 781 0.551027 75 C pz 795 -0.551027 76 C pz + 309 -0.548031 31 C pz 323 0.548031 32 C pz + + Vector 409 Occ=0.000000D+00 E= 8.695215D-01 Symmetry=b3g + MO Center= -2.7D-13, 5.8D-14, -6.1D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.611522 7 C pz 59 -0.611522 8 C pz + 809 0.611522 77 C pz 823 -0.611522 78 C pz + 309 -0.594600 31 C pz 323 0.594600 32 C pz + 545 -0.594600 53 C pz 559 0.594600 54 C pz + 73 -0.487690 9 C pz 87 0.487690 10 C pz + + Vector 410 Occ=0.000000D+00 E= 8.698926D-01 Symmetry=b3u + MO Center= -4.7D-12, -1.8D-15, -1.8D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -0.974923 24 C s 246 -0.974923 25 C s + 616 0.974923 60 C s 630 0.974923 61 C s + 116 0.895844 14 C s 130 0.895844 15 C s + 732 -0.895844 70 C s 746 -0.895844 71 C s + 234 -0.826859 24 C py 248 0.826859 25 C py + + Vector 411 Occ=0.000000D+00 E= 8.703056D-01 Symmetry=ag + MO Center= 6.0D-12, -1.8D-12, 3.5D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -0.985368 24 C s 246 -0.985368 25 C s + 616 -0.985368 60 C s 630 -0.985368 61 C s + 116 0.910220 14 C s 130 0.910220 15 C s + 732 0.910220 70 C s 746 0.910220 71 C s + 234 -0.838356 24 C py 248 0.838356 25 C py + + Vector 412 Occ=0.000000D+00 E= 8.753885D-01 Symmetry=b3u + MO Center= 2.7D-11, -1.1D-15, 1.3D-14, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.071063 14 C px 131 -1.071063 15 C px + 733 -1.071063 70 C px 747 -1.071063 71 C px + 98 -1.045374 11 N s 764 1.045374 74 N s + 44 0.989597 7 C py 58 -0.989597 8 C py + 808 -0.989597 77 C py 822 0.989597 78 C py + + Vector 413 Occ=0.000000D+00 E= 8.754825D-01 Symmetry=ag + MO Center= 4.0D-11, 6.3D-11, 4.7D-14, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -1.077479 14 C px 131 -1.077479 15 C px + 733 1.077479 70 C px 747 1.077479 71 C px + 98 -1.025964 11 N s 764 -1.025964 74 N s + 44 0.985716 7 C py 58 -0.985716 8 C py + 808 0.985716 77 C py 822 -0.985716 78 C py + + Vector 414 Occ=0.000000D+00 E= 8.857191D-01 Symmetry=b1g + MO Center= 6.7D-12, 9.2D-11, 1.8D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.003239 35 C px 353 -2.003239 36 C px + 511 2.003239 49 C px 525 -2.003239 50 C px + 279 -1.697950 29 C px 293 1.697950 30 C px + 571 -1.697950 55 C px 585 1.697950 56 C px + 307 1.504930 31 C px 321 -1.504930 32 C px + + Vector 415 Occ=0.000000D+00 E= 8.863015D-01 Symmetry=au + MO Center= -2.3D-12, -1.2D-14, -6.8D-23, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 235 0.617847 24 C pz 249 -0.617847 25 C pz + 619 -0.617847 60 C pz 633 0.617847 61 C pz + 341 0.614008 35 C pz 355 -0.614008 36 C pz + 513 -0.614008 49 C pz 527 0.614008 50 C pz + 119 -0.359729 14 C pz 133 0.359729 15 C pz + + Vector 416 Occ=0.000000D+00 E= 8.877630D-01 Symmetry=b2u + MO Center= 8.9D-15, 8.6D-12, 3.6D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.421330 24 C px 247 -1.421330 25 C px + 617 -1.421330 60 C px 631 1.421330 61 C px + 306 -1.033634 31 C s 320 1.033634 32 C s + 542 -1.033634 53 C s 556 1.033634 54 C s + 339 -1.027848 35 C px 353 1.027848 36 C px + + Vector 417 Occ=0.000000D+00 E= 8.974664D-01 Symmetry=b3u + MO Center= 6.8D-12, 9.6D-16, 1.8D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 0.724890 39 C s 408 0.724890 40 C s + 454 -0.724890 45 C s 468 -0.724890 46 C s + 205 0.589976 22 C px 219 0.589976 23 C px + 645 0.589976 62 C px 659 0.589976 63 C px + 116 0.577202 14 C s 130 0.577202 15 C s + + Vector 418 Occ=0.000000D+00 E= 8.975582D-01 Symmetry=ag + MO Center= -8.5D-11, 8.0D-13, -7.4D-14, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 -0.631915 29 C py 294 0.631915 30 C py + 572 -0.631915 55 C py 586 0.631915 56 C py + 205 0.610342 22 C px 219 0.610342 23 C px + 645 -0.610342 62 C px 659 -0.610342 63 C px + 339 -0.555418 35 C px 353 -0.555418 36 C px + + Vector 419 Occ=0.000000D+00 E= 9.063060D-01 Symmetry=ag + MO Center= -3.9D-11, -1.7D-11, 5.6D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.177557 7 C py 58 -1.177557 8 C py + 808 1.177557 77 C py 822 -1.177557 78 C py + 11 -1.069662 3 C px 25 -1.069662 4 C px + 839 1.069662 81 C px 853 1.069662 82 C px + 70 1.031456 9 C s 84 1.031456 10 C s + + Vector 420 Occ=0.000000D+00 E= 9.066890D-01 Symmetry=b3u + MO Center= 2.2D-12, -1.3D-15, 2.9D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.175182 7 C py 58 -1.175182 8 C py + 808 -1.175182 77 C py 822 1.175182 78 C py + 11 -1.058968 3 C px 25 -1.058968 4 C px + 839 -1.058968 81 C px 853 -1.058968 82 C px + 70 1.023627 9 C s 84 1.023627 10 C s + + Vector 421 Occ=0.000000D+00 E= 9.087874D-01 Symmetry=b1g + MO Center= 1.0D-11, 3.2D-11, -1.2D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -1.840889 42 C px 439 1.840889 43 C px + 396 1.775588 39 C py 410 1.775588 40 C py + 456 -1.775588 45 C py 470 -1.775588 46 C py + 339 -1.166077 35 C px 353 1.166077 36 C px + 511 -1.166077 49 C px 525 1.166077 50 C px + + Vector 422 Occ=0.000000D+00 E= 9.107420D-01 Symmetry=b1u + MO Center= 6.4D-14, -1.6D-13, 5.4D-14, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.510014 37 N pz 383 0.510014 38 N pz + 485 0.510014 47 N pz 499 0.510014 48 N pz + 341 -0.403126 35 C pz 355 -0.403126 36 C pz + 513 -0.403126 49 C pz 527 -0.403126 50 C pz + 101 -0.399661 11 N pz 767 -0.399661 74 N pz + + Vector 423 Occ=0.000000D+00 E= 9.123419D-01 Symmetry=b2u + MO Center= 2.4D-14, -1.4D-11, 2.3D-14, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.211731 16 C px 159 -1.211731 17 C px + 705 -1.211731 68 C px 719 1.211731 69 C px + 72 1.059813 9 C py 86 1.059813 10 C py + 205 1.058206 22 C px 219 -1.058206 23 C px + 645 -1.058206 62 C px 659 1.058206 63 C px + + Vector 424 Occ=0.000000D+00 E= 9.128000D-01 Symmetry=b2g + MO Center= 9.3D-10, -1.8D-10, 3.2D-12, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 0.722609 37 N pz 383 0.722609 38 N pz + 485 -0.722609 47 N pz 499 -0.722609 48 N pz + 365 -0.435380 37 N pz 379 -0.435380 38 N pz + 481 0.435380 47 N pz 495 0.435380 48 N pz + 341 -0.313510 35 C pz 355 -0.313510 36 C pz + + Vector 425 Occ=0.000000D+00 E= 9.143496D-01 Symmetry=b1g + MO Center= -4.7D-12, -3.0D-11, -4.6D-14, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.215433 16 C px 159 -1.215433 17 C px + 705 1.215433 68 C px 719 -1.215433 69 C px + 72 1.057519 9 C py 86 1.057519 10 C py + 780 -1.057519 75 C py 794 -1.057519 76 C py + 205 0.897478 22 C px 219 -0.897478 23 C px + + Vector 426 Occ=0.000000D+00 E= 9.172018D-01 Symmetry=b3g + MO Center= -3.7D-14, 2.0D-13, 7.6D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.674644 20 N pz 193 -0.674644 21 N pz + 675 0.674644 64 N pz 689 -0.674644 65 N pz + 235 -0.566830 24 C pz 249 0.566830 25 C pz + 619 -0.566830 60 C pz 633 0.566830 61 C pz + 397 0.498318 39 C pz 411 -0.498318 40 C pz + + Vector 427 Occ=0.000000D+00 E= 9.189893D-01 Symmetry=b2u + MO Center= 1.5D-14, -7.1D-12, -9.2D-14, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 3.208205 42 C py 440 3.208205 43 C py + 395 -2.342553 39 C px 409 2.342553 40 C px + 455 2.342553 45 C px 469 -2.342553 46 C px + 394 -2.156652 39 C s 408 2.156652 40 C s + 454 -2.156652 45 C s 468 2.156652 46 C s + + Vector 428 Occ=0.000000D+00 E= 9.208364D-01 Symmetry=au + MO Center= 1.8D-12, 7.0D-11, -1.4D-21, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 179 0.717751 20 N pz 193 -0.717751 21 N pz + 675 -0.717751 64 N pz 689 0.717751 65 N pz + 119 -0.518870 14 C pz 133 0.518870 15 C pz + 735 0.518870 70 C pz 749 -0.518870 71 C pz + 309 -0.443624 31 C pz 323 0.443624 32 C pz + + Vector 429 Occ=0.000000D+00 E= 9.215604D-01 Symmetry=b2u + MO Center= 8.3D-15, -9.1D-12, -1.9D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 2.107758 42 C py 440 2.107758 43 C py + 395 -1.443420 39 C px 409 1.443420 40 C px + 455 1.443420 45 C px 469 -1.443420 46 C px + 394 -1.361452 39 C s 408 1.361452 40 C s + 454 -1.361452 45 C s 468 1.361452 46 C s + + Vector 430 Occ=0.000000D+00 E= 9.218544D-01 Symmetry=b3u + MO Center= -9.0D-13, 7.4D-15, -1.1D-11, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.378311 16 C px 159 1.378311 17 C px + 705 1.378311 68 C px 719 1.378311 69 C px + 205 1.258235 22 C px 219 1.258235 23 C px + 645 1.258235 62 C px 659 1.258235 63 C px + 204 -1.028572 22 C s 218 -1.028572 23 C s + + Vector 431 Occ=0.000000D+00 E= 9.222301D-01 Symmetry=ag + MO Center= 7.8D-12, -3.3D-11, 1.3D-14, r^2= 9.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 145 1.371177 16 C px 159 1.371177 17 C px + 705 -1.371177 68 C px 719 -1.371177 69 C px + 205 1.234656 22 C px 219 1.234656 23 C px + 645 -1.234656 62 C px 659 -1.234656 63 C px + 204 -1.065851 22 C s 218 -1.065851 23 C s + + Vector 432 Occ=0.000000D+00 E= 9.241225D-01 Symmetry=b1g + MO Center= 3.6D-11, -1.7D-11, 3.5D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.485726 16 C s 158 -1.485726 17 C s + 704 -1.485726 68 C s 718 1.485726 69 C s + 71 -1.260748 9 C px 85 1.260748 10 C px + 779 -1.260748 75 C px 793 1.260748 76 C px + 42 1.086197 7 C s 56 -1.086197 8 C s + + Vector 433 Occ=0.000000D+00 E= 9.317863D-01 Symmetry=b3g + MO Center= 7.4D-13, 3.5D-13, 2.7D-13, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 1.214536 39 C pz 411 -1.214536 40 C pz + 457 1.214536 45 C pz 471 -1.214536 46 C pz + 427 -0.952910 42 C pz 441 0.952910 43 C pz + 341 -0.487074 35 C pz 355 0.487074 36 C pz + 513 -0.487074 49 C pz 527 0.487074 50 C pz + + Vector 434 Occ=0.000000D+00 E= 9.374064D-01 Symmetry=b2u + MO Center= -7.3D-15, 1.8D-11, -4.1D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.516505 31 C s 320 -1.516505 32 C s + 542 1.516505 53 C s 556 -1.516505 54 C s + 339 1.287050 35 C px 353 -1.287050 36 C px + 511 -1.287050 49 C px 525 1.287050 50 C px + 10 -1.200652 3 C s 24 1.200652 4 C s + + Vector 435 Occ=0.000000D+00 E= 9.387150D-01 Symmetry=ag + MO Center= -8.9D-11, 8.5D-12, -3.8D-14, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 426 2.763158 42 C py 440 -2.763158 43 C py + 418 1.965301 41 H s 448 1.965301 44 H s + 395 -1.129511 39 C px 409 -1.129511 40 C px + 455 1.129511 45 C px 469 1.129511 46 C px + 422 -0.676849 42 C py 436 0.676849 43 C py + + Vector 436 Occ=0.000000D+00 E= 9.389389D-01 Symmetry=b1g + MO Center= -4.4D-11, -1.0D-11, 1.3D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.873116 3 C s 24 -1.873116 4 C s + 838 -1.873116 81 C s 852 1.873116 82 C s + 12 1.680696 3 C py 26 1.680696 4 C py + 840 -1.680696 81 C py 854 -1.680696 82 C py + 11 1.382572 3 C px 25 -1.382572 4 C px + + Vector 437 Occ=0.000000D+00 E= 9.392739D-01 Symmetry=b2u + MO Center= 3.5D-14, 1.4D-12, -7.4D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.413074 3 C s 24 -1.413074 4 C s + 838 1.413074 81 C s 852 -1.413074 82 C s + 11 1.347455 3 C px 25 -1.347455 4 C px + 839 -1.347455 81 C px 853 1.347455 82 C px + 12 1.267298 3 C py 26 1.267298 4 C py + + Vector 438 Occ=0.000000D+00 E= 9.411709D-01 Symmetry=b3u + MO Center= 1.3D-11, 5.6D-16, 7.1D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.576612 16 C s 158 -1.576612 17 C s + 704 1.576612 68 C s 718 1.576612 69 C s + 71 1.471828 9 C px 85 1.471828 10 C px + 779 1.471828 75 C px 793 1.471828 76 C px + 118 -1.376231 14 C py 132 1.376231 15 C py + + Vector 439 Occ=0.000000D+00 E= 9.414337D-01 Symmetry=ag + MO Center= -1.5D-11, 6.4D-12, -2.7D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.512680 16 C s 158 -1.512680 17 C s + 704 -1.512680 68 C s 718 -1.512680 69 C s + 71 1.421433 9 C px 85 1.421433 10 C px + 779 -1.421433 75 C px 793 -1.421433 76 C px + 146 -1.356053 16 C py 160 1.356053 17 C py + + Vector 440 Occ=0.000000D+00 E= 9.530789D-01 Symmetry=b2g + MO Center= 1.5D-13, 5.1D-13, 1.8D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.837219 28 N pz 601 -0.837219 57 N pz + 101 -0.718655 11 N pz 767 0.718655 74 N pz + 309 -0.565168 31 C pz 323 -0.565168 32 C pz + 545 0.565168 53 C pz 559 0.565168 54 C pz + 263 -0.443455 28 N pz 597 0.443455 57 N pz + + Vector 441 Occ=0.000000D+00 E= 9.553854D-01 Symmetry=b2u + MO Center= 2.7D-14, -2.4D-13, 6.0D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.540534 9 C s 84 1.540534 10 C s + 778 -1.540534 75 C s 792 1.540534 76 C s + 11 1.424380 3 C px 25 -1.424380 4 C px + 839 -1.424380 81 C px 853 1.424380 82 C px + 278 1.396814 29 C s 292 -1.396814 30 C s + + Vector 442 Occ=0.000000D+00 E= 9.556677D-01 Symmetry=b3u + MO Center= -2.2D-11, 8.2D-15, 9.4D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 -1.613922 39 C s 408 -1.613922 40 C s + 454 1.613922 45 C s 468 1.613922 46 C s + 279 1.541661 29 C px 293 1.541661 30 C px + 571 1.541661 55 C px 585 1.541661 56 C px + 425 -1.161335 42 C px 439 -1.161335 43 C px + + Vector 443 Occ=0.000000D+00 E= 9.564147D-01 Symmetry=b1g + MO Center= 1.8D-12, -1.1D-11, -2.3D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 -1.366960 9 C s 84 1.366960 10 C s + 206 -1.360993 22 C py 220 -1.360993 23 C py + 646 1.360993 62 C py 660 1.360993 63 C py + 778 1.366960 75 C s 792 -1.366960 76 C s + 278 1.349021 29 C s 292 -1.349021 30 C s + + Vector 444 Occ=0.000000D+00 E= 9.594387D-01 Symmetry=b1g + MO Center= -2.2D-12, 9.2D-12, -2.0D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.891663 39 C py 410 1.891663 40 C py + 456 -1.891663 45 C py 470 -1.891663 46 C py + 11 1.302413 3 C px 25 -1.302413 4 C px + 839 1.302413 81 C px 853 -1.302413 82 C px + 306 1.119544 31 C s 320 -1.119544 32 C s + + Vector 445 Occ=0.000000D+00 E= 9.620967D-01 Symmetry=b2u + MO Center= -1.6D-14, 8.4D-12, -6.6D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.528696 24 C s 246 -1.528696 25 C s + 616 1.528696 60 C s 630 -1.528696 61 C s + 279 1.277638 29 C px 293 -1.277638 30 C px + 571 -1.277638 55 C px 585 1.277638 56 C px + 11 1.142477 3 C px 25 -1.142477 4 C px + + Vector 446 Occ=0.000000D+00 E= 9.636068D-01 Symmetry=ag + MO Center= -4.7D-12, -5.6D-12, 3.8D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 1.509208 29 C px 293 1.509208 30 C px + 571 -1.509208 55 C px 585 -1.509208 56 C px + 264 -1.217061 28 N s 598 -1.217061 57 N s + 330 -0.963924 33 H s 332 -0.963924 34 H s + 534 -0.963924 51 H s 536 -0.963924 52 H s + + Vector 447 Occ=0.000000D+00 E= 9.639452D-01 Symmetry=b1u + MO Center= -9.9D-11, 4.3D-13, 5.1D-15, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.745217 11 N pz 767 0.745217 74 N pz + 267 -0.675170 28 N pz 601 -0.675170 57 N pz + 309 0.613105 31 C pz 323 0.613105 32 C pz + 545 0.613105 53 C pz 559 0.613105 54 C pz + 97 -0.428033 11 N pz 763 -0.428033 74 N pz + + Vector 448 Occ=0.000000D+00 E= 9.718077D-01 Symmetry=b1u + MO Center= -8.3D-10, 5.4D-14, -8.8D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.740290 28 N pz 601 0.740290 57 N pz + 101 0.544752 11 N pz 767 0.544752 74 N pz + 309 -0.461949 31 C pz 323 -0.461949 32 C pz + 545 -0.461949 53 C pz 559 -0.461949 54 C pz + 179 -0.445267 20 N pz 193 -0.445267 21 N pz + + Vector 449 Occ=0.000000D+00 E= 9.737748D-01 Symmetry=b2g + MO Center= -2.8D-13, -1.9D-13, -5.1D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.656432 11 N pz 767 -0.656432 74 N pz + 267 0.562101 28 N pz 601 -0.562101 57 N pz + 179 -0.472209 20 N pz 193 -0.472209 21 N pz + 675 0.472209 64 N pz 689 0.472209 65 N pz + 97 -0.400739 11 N pz 763 0.400739 74 N pz + + Vector 450 Occ=0.000000D+00 E= 9.872404D-01 Symmetry=b3u + MO Center= -2.3D-11, -3.8D-15, -1.8D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 0.922335 28 N s 598 -0.922335 57 N s + 206 0.902539 22 C py 220 -0.902539 23 C py + 646 -0.902539 62 C py 660 0.902539 63 C py + 234 0.886164 24 C py 248 -0.886164 25 C py + 308 -0.883009 31 C py 322 0.883009 32 C py + + Vector 451 Occ=0.000000D+00 E= 9.884538D-01 Symmetry=ag + MO Center= -8.5D-11, 1.5D-12, -4.9D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 234 0.940803 24 C py 248 -0.940803 25 C py + 618 0.940803 60 C py 632 -0.940803 61 C py + 278 -0.849044 29 C s 292 -0.849044 30 C s + 570 -0.849044 55 C s 584 -0.849044 56 C s + 206 0.833569 22 C py 220 -0.833569 23 C py + + Vector 452 Occ=0.000000D+00 E= 9.898325D-01 Symmetry=b1g + MO Center= -5.5D-12, 2.7D-12, -6.1D-14, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.029343 39 C py 410 3.029343 40 C py + 456 -3.029343 45 C py 470 -3.029343 46 C py + 425 -2.072290 42 C px 439 2.072290 43 C px + 367 1.951891 37 N px 381 -1.951891 38 N px + 483 1.951891 47 N px 497 -1.951891 48 N px + + Vector 453 Occ=0.000000D+00 E= 9.951346D-01 Symmetry=b3g + MO Center= 7.0D-13, -6.9D-13, -9.4D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 -0.968973 37 N pz 383 0.968973 38 N pz + 485 -0.968973 47 N pz 499 0.968973 48 N pz + 341 0.925697 35 C pz 355 -0.925697 36 C pz + 513 0.925697 49 C pz 527 -0.925697 50 C pz + 397 0.829083 39 C pz 411 -0.829083 40 C pz + + Vector 454 Occ=0.000000D+00 E= 9.954946D-01 Symmetry=b3u + MO Center= -1.9D-13, -2.2D-15, -5.9D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.887768 39 C s 408 1.887768 40 C s + 454 -1.887768 45 C s 468 -1.887768 46 C s + 425 1.382125 42 C px 439 1.382125 43 C px + 338 -0.946719 35 C s 352 -0.946719 36 C s + 510 0.946719 49 C s 524 0.946719 50 C s + + Vector 455 Occ=0.000000D+00 E= 9.956828D-01 Symmetry=b2u + MO Center= 4.8D-15, 6.3D-12, -4.3D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.337325 3 C px 25 -1.337325 4 C px + 839 -1.337325 81 C px 853 1.337325 82 C px + 42 -1.293441 7 C s 56 1.293441 8 C s + 806 -1.293441 77 C s 820 1.293441 78 C s + 12 -1.168967 3 C py 26 -1.168967 4 C py + + Vector 456 Occ=0.000000D+00 E= 1.001966D+00 Symmetry=b1g + MO Center= 1.9D-11, -1.1D-11, 1.3D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.659323 7 C s 56 -1.659323 8 C s + 806 -1.659323 77 C s 820 1.659323 78 C s + 11 -1.445279 3 C px 25 1.445279 4 C px + 839 -1.445279 81 C px 853 1.445279 82 C px + 12 1.274250 3 C py 26 1.274250 4 C py + + Vector 457 Occ=0.000000D+00 E= 1.004006D+00 Symmetry=ag + MO Center= 2.1D-11, -3.1D-12, -6.9D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 146 1.292468 16 C py 160 -1.292468 17 C py + 706 1.292468 68 C py 720 -1.292468 69 C py + 234 -1.184036 24 C py 248 1.184036 25 C py + 618 -1.184036 60 C py 632 1.184036 61 C py + 206 -1.138816 22 C py 220 1.138816 23 C py + + Vector 458 Occ=0.000000D+00 E= 1.008961D+00 Symmetry=b2u + MO Center= 1.3D-14, -9.5D-13, 6.1D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.622560 42 C s 438 -1.622560 43 C s + 42 1.181414 7 C s 56 -1.181414 8 C s + 806 1.181414 77 C s 820 -1.181414 78 C s + 395 -1.155067 39 C px 409 1.155067 40 C px + 455 1.155067 45 C px 469 -1.155067 46 C px + + Vector 459 Occ=0.000000D+00 E= 1.012138D+00 Symmetry=b3u + MO Center= -2.4D-12, 8.9D-15, 1.4D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.471356 39 C s 408 1.471356 40 C s + 454 -1.471356 45 C s 468 -1.471356 46 C s + 205 1.243817 22 C px 219 1.243817 23 C px + 645 1.243817 62 C px 659 1.243817 63 C px + 234 1.148790 24 C py 248 -1.148790 25 C py + + Vector 460 Occ=0.000000D+00 E= 1.021954D+00 Symmetry=ag + MO Center= 2.4D-11, 2.0D-11, 1.8D-13, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.183468 35 C s 352 1.183468 36 C s + 510 1.183468 49 C s 524 1.183468 50 C s + 145 -0.941167 16 C px 159 -0.941167 17 C px + 705 0.941167 68 C px 719 0.941167 69 C px + 205 -0.796724 22 C px 219 -0.796724 23 C px + + Vector 461 Occ=0.000000D+00 E= 1.031806D+00 Symmetry=b1g + MO Center= -5.4D-11, -5.9D-12, 6.6D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.742817 9 C py 86 0.742817 10 C py + 780 -0.742817 75 C py 794 -0.742817 76 C py + 204 0.713603 22 C s 218 -0.713603 23 C s + 308 0.713702 31 C py 322 0.713702 32 C py + 544 -0.713702 53 C py 558 -0.713702 54 C py + + Vector 462 Occ=0.000000D+00 E= 1.033375D+00 Symmetry=b3u + MO Center= 4.3D-11, -2.5D-15, 2.2D-12, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.385103 39 C s 408 2.385103 40 C s + 454 -2.385103 45 C s 468 -2.385103 46 C s + 425 2.270118 42 C px 439 2.270118 43 C px + 396 -1.488543 39 C py 410 1.488543 40 C py + 456 1.488543 45 C py 470 -1.488543 46 C py + + Vector 463 Occ=0.000000D+00 E= 1.036269D+00 Symmetry=au + MO Center= 2.5D-12, 1.0D-10, 3.9D-22, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 369 -0.980580 37 N pz 383 0.980580 38 N pz + 485 0.980580 47 N pz 499 -0.980580 48 N pz + 341 0.892073 35 C pz 355 -0.892073 36 C pz + 513 -0.892073 49 C pz 527 0.892073 50 C pz + 397 0.837384 39 C pz 411 -0.837384 40 C pz + + Vector 464 Occ=0.000000D+00 E= 1.036936D+00 Symmetry=b2u + MO Center= 6.3D-15, -1.8D-12, -2.4D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.392099 42 C s 438 -1.392099 43 C s + 395 -0.987703 39 C px 409 0.987703 40 C px + 455 0.987703 45 C px 469 -0.987703 46 C px + 204 0.931161 22 C s 218 -0.931161 23 C s + 644 0.931161 62 C s 658 -0.931161 63 C s + + Vector 465 Occ=0.000000D+00 E= 1.038856D+00 Symmetry=b3u + MO Center= 1.7D-11, 1.9D-15, -1.8D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.828562 3 C s 24 0.828562 4 C s + 838 -0.828562 81 C s 852 -0.828562 82 C s + 117 0.783017 14 C px 131 0.783017 15 C px + 733 0.783017 70 C px 747 0.783017 71 C px + 71 0.747025 9 C px 85 0.747025 10 C px + + Vector 466 Occ=0.000000D+00 E= 1.039240D+00 Symmetry=ag + MO Center= 5.5D-12, -1.8D-11, 3.6D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -0.823488 22 C s 218 -0.823488 23 C s + 644 -0.823488 62 C s 658 -0.823488 63 C s + 10 0.788465 3 C s 24 0.788465 4 C s + 838 0.788465 81 C s 852 0.788465 82 C s + 71 0.710049 9 C px 85 0.710049 10 C px + + Vector 467 Occ=0.000000D+00 E= 1.041122D+00 Symmetry=b2u + MO Center= -4.8D-15, 4.1D-12, 9.9D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.669435 14 C py 132 1.669435 15 C py + 734 1.669435 70 C py 748 1.669435 71 C py + 177 1.343072 20 N px 191 -1.343072 21 N px + 673 -1.343072 64 N px 687 1.343072 65 N px + 234 -1.322369 24 C py 248 -1.322369 25 C py + + Vector 468 Occ=0.000000D+00 E= 1.041607D+00 Symmetry=b1g + MO Center= 6.2D-11, 1.1D-11, -1.2D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.670739 14 C py 132 1.670739 15 C py + 734 -1.670739 70 C py 748 -1.670739 71 C py + 177 1.357138 20 N px 191 -1.357138 21 N px + 234 -1.352045 24 C py 248 -1.352045 25 C py + 618 1.352045 60 C py 632 1.352045 61 C py + + Vector 469 Occ=0.000000D+00 E= 1.055147D+00 Symmetry=ag + MO Center= 1.6D-11, 1.1D-11, 1.1D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.193121 3 C s 24 1.193121 4 C s + 838 1.193121 81 C s 852 1.193121 82 C s + 144 1.087702 16 C s 158 1.087702 17 C s + 704 1.087702 68 C s 718 1.087702 69 C s + 232 -0.885716 24 C s 246 -0.885716 25 C s + + Vector 470 Occ=0.000000D+00 E= 1.056343D+00 Symmetry=b3u + MO Center= 8.8D-13, 1.8D-15, -4.1D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.149971 3 C s 24 1.149971 4 C s + 838 -1.149971 81 C s 852 -1.149971 82 C s + 144 1.126512 16 C s 158 1.126512 17 C s + 704 -1.126512 68 C s 718 -1.126512 69 C s + 232 -1.060060 24 C s 246 -1.060060 25 C s + + Vector 471 Occ=0.000000D+00 E= 1.069744D+00 Symmetry=b1g + MO Center= -3.1D-14, 6.3D-12, 2.5D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 -1.242459 42 C px 439 1.242459 43 C px + 43 1.215671 7 C px 57 -1.215671 8 C px + 807 1.215671 77 C px 821 -1.215671 78 C px + 100 1.184444 11 N py 766 -1.184444 74 N py + 396 1.129462 39 C py 410 1.129462 40 C py + + Vector 472 Occ=0.000000D+00 E= 1.072000D+00 Symmetry=b2u + MO Center= -3.7D-14, 3.5D-12, -1.6D-13, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.600189 7 C py 58 1.600189 8 C py + 808 1.600189 77 C py 822 1.600189 78 C py + 43 1.428994 7 C px 57 -1.428994 8 C px + 807 -1.428994 77 C px 821 1.428994 78 C px + 100 1.366788 11 N py 766 1.366788 74 N py + + Vector 473 Occ=0.000000D+00 E= 1.078428D+00 Symmetry=ag + MO Center= -2.0D-11, -3.9D-12, 8.5D-14, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 0.999532 14 C s 130 0.999532 15 C s + 732 0.999532 70 C s 746 0.999532 71 C s + 367 0.967597 37 N px 381 0.967597 38 N px + 483 -0.967597 47 N px 497 -0.967597 48 N px + 232 -0.957843 24 C s 246 -0.957843 25 C s + + Vector 474 Occ=0.000000D+00 E= 1.078576D+00 Symmetry=b1g + MO Center= 1.6D-11, 6.8D-12, 4.3D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.520316 7 C py 58 1.520316 8 C py + 808 -1.520316 77 C py 822 -1.520316 78 C py + 116 1.443470 14 C s 130 -1.443470 15 C s + 732 -1.443470 70 C s 746 1.443470 71 C s + 144 -1.412735 16 C s 158 1.412735 17 C s + + Vector 475 Occ=0.000000D+00 E= 1.085421D+00 Symmetry=b2u + MO Center= -3.6D-15, 1.7D-12, 4.5D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.196984 42 C s 438 -2.196984 43 C s + 395 -1.782404 39 C px 409 1.782404 40 C px + 455 1.782404 45 C px 469 -1.782404 46 C px + 42 -1.261411 7 C s 56 1.261411 8 C s + 806 -1.261411 77 C s 820 1.261411 78 C s + + Vector 476 Occ=0.000000D+00 E= 1.085705D+00 Symmetry=b3u + MO Center= -2.3D-12, -1.9D-15, -2.9D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.327866 42 C px 439 1.327866 43 C px + 234 -1.116670 24 C py 248 1.116670 25 C py + 618 1.116670 60 C py 632 -1.116670 61 C py + 338 1.018725 35 C s 352 1.018725 36 C s + 510 -1.018725 49 C s 524 -1.018725 50 C s + + Vector 477 Occ=0.000000D+00 E= 1.096973D+00 Symmetry=b2u + MO Center= 1.2D-14, 2.8D-12, 6.0D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.487627 7 C s 56 -1.487627 8 C s + 806 1.487627 77 C s 820 -1.487627 78 C s + 72 -1.284842 9 C py 86 -1.284842 10 C py + 780 -1.284842 75 C py 794 -1.284842 76 C py + 100 1.218637 11 N py 766 1.218637 74 N py + + Vector 478 Occ=0.000000D+00 E= 1.097109D+00 Symmetry=b1g + MO Center= -8.3D-13, -4.5D-12, 3.8D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.601364 7 C s 56 -1.601364 8 C s + 806 -1.601364 77 C s 820 1.601364 78 C s + 72 -1.378889 9 C py 86 -1.378889 10 C py + 780 1.378889 75 C py 794 1.378889 76 C py + 100 1.196449 11 N py 766 -1.196449 74 N py + + Vector 479 Occ=0.000000D+00 E= 1.102438D+00 Symmetry=b3u + MO Center= 2.1D-11, -8.3D-16, 3.0D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.428833 14 C s 130 1.428833 15 C s + 732 -1.428833 70 C s 746 -1.428833 71 C s + 280 -0.971201 29 C py 294 0.971201 30 C py + 572 0.971201 55 C py 586 -0.971201 56 C py + 308 -0.935754 31 C py 322 0.935754 32 C py + + Vector 480 Occ=0.000000D+00 E= 1.110813D+00 Symmetry=ag + MO Center= 5.0D-12, 9.8D-12, -1.3D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.189875 14 C s 130 1.189875 15 C s + 732 1.189875 70 C s 746 1.189875 71 C s + 339 -1.006688 35 C px 353 -1.006688 36 C px + 511 1.006688 49 C px 525 1.006688 50 C px + 367 -0.919639 37 N px 381 -0.919639 38 N px + + Vector 481 Occ=0.000000D+00 E= 1.115690D+00 Symmetry=ag + MO Center= 3.3D-12, 3.3D-12, 8.5D-15, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.222983 3 C s 24 1.222983 4 C s + 838 1.222983 81 C s 852 1.222983 82 C s + 117 -1.007060 14 C px 131 -1.007060 15 C px + 733 1.007060 70 C px 747 1.007060 71 C px + 278 0.997391 29 C s 292 0.997391 30 C s + + Vector 482 Occ=0.000000D+00 E= 1.125560D+00 Symmetry=b3u + MO Center= -1.5D-12, -1.6D-15, 4.2D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.563047 29 C s 292 1.563047 30 C s + 570 -1.563047 55 C s 584 -1.563047 56 C s + 10 1.339487 3 C s 24 1.339487 4 C s + 838 -1.339487 81 C s 852 -1.339487 82 C s + 117 -1.173356 14 C px 131 -1.173356 15 C px + + Vector 483 Occ=0.000000D+00 E= 1.139372D+00 Symmetry=b2u + MO Center= -8.2D-15, -2.8D-12, -2.0D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.593426 31 C s 320 -1.593426 32 C s + 542 1.593426 53 C s 556 -1.593426 54 C s + 424 1.468767 42 C s 438 -1.468767 43 C s + 280 -1.232251 29 C py 294 -1.232251 30 C py + 572 -1.232251 55 C py 586 -1.232251 56 C py + + Vector 484 Occ=0.000000D+00 E= 1.139394D+00 Symmetry=b1g + MO Center= 2.8D-12, -4.0D-12, 2.7D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 1.428835 35 C py 354 1.428835 36 C py + 512 -1.428835 49 C py 526 -1.428835 50 C py + 306 1.246085 31 C s 320 -1.246085 32 C s + 542 -1.246085 53 C s 556 1.246085 54 C s + 425 1.126398 42 C px 439 -1.126398 43 C px + + Vector 485 Occ=0.000000D+00 E= 1.147761D+00 Symmetry=ag + MO Center= 2.1D-11, -2.7D-12, -2.6D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.337291 22 C s 218 1.337291 23 C s + 644 1.337291 62 C s 658 1.337291 63 C s + 264 0.999350 28 N s 598 0.999350 57 N s + 233 0.954047 24 C px 247 0.954047 25 C px + 340 0.956117 35 C py 354 -0.956117 36 C py + + Vector 486 Occ=0.000000D+00 E= 1.158973D+00 Symmetry=b2u + MO Center= 2.2D-14, 8.5D-12, -1.4D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 1.215704 39 C px 409 -1.215704 40 C px + 455 -1.215704 45 C px 469 1.215704 46 C px + 396 1.171324 39 C py 410 1.171324 40 C py + 456 1.171324 45 C py 470 1.171324 46 C py + 306 0.906990 31 C s 320 -0.906990 32 C s + + Vector 487 Occ=0.000000D+00 E= 1.188630D+00 Symmetry=b3u + MO Center= -9.0D-13, 5.0D-15, -5.5D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 1.720916 42 C px 439 1.720916 43 C px + 394 1.481408 39 C s 408 1.481408 40 C s + 454 -1.481408 45 C s 468 -1.481408 46 C s + 396 -1.079181 39 C py 410 1.079181 40 C py + 456 1.079181 45 C py 470 -1.079181 46 C py + + Vector 488 Occ=0.000000D+00 E= 1.189808D+00 Symmetry=ag + MO Center= -2.8D-12, -1.6D-11, 6.7D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.634036 24 C px 247 1.634036 25 C px + 617 -1.634036 60 C px 631 -1.634036 61 C px + 424 1.542910 42 C s 438 1.542910 43 C s + 306 -1.390566 31 C s 320 -1.390566 32 C s + 542 -1.390566 53 C s 556 -1.390566 54 C s + + Vector 489 Occ=0.000000D+00 E= 1.190783D+00 Symmetry=b3u + MO Center= 2.2D-11, -3.4D-15, -1.6D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.242739 24 C px 247 1.242739 25 C px + 617 1.242739 60 C px 631 1.242739 61 C px + 306 -0.962976 31 C s 320 -0.962976 32 C s + 542 0.962976 53 C s 556 0.962976 54 C s + 338 0.759449 35 C s 352 0.759449 36 C s + + Vector 490 Occ=0.000000D+00 E= 1.190887D+00 Symmetry=b1g + MO Center= -7.2D-13, 1.0D-12, -2.2D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 -1.352225 39 C py 410 -1.352225 40 C py + 456 1.352225 45 C py 470 1.352225 46 C py + 425 1.325335 42 C px 439 -1.325335 43 C px + 306 1.313229 31 C s 320 -1.313229 32 C s + 542 -1.313229 53 C s 556 1.313229 54 C s + + Vector 491 Occ=0.000000D+00 E= 1.206540D+00 Symmetry=b2u + MO Center= 1.2D-14, 9.2D-13, 2.1D-14, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.479748 7 C py 58 1.479748 8 C py + 808 1.479748 77 C py 822 1.479748 78 C py + 340 1.335235 35 C py 354 1.335235 36 C py + 512 1.335235 49 C py 526 1.335235 50 C py + 100 1.034980 11 N py 766 1.034980 74 N py + + Vector 492 Occ=0.000000D+00 E= 1.206901D+00 Symmetry=ag + MO Center= -3.1D-11, 8.2D-12, 5.4D-15, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.634318 42 C s 438 1.634318 43 C s + 232 1.411542 24 C s 246 1.411542 25 C s + 616 1.411542 60 C s 630 1.411542 61 C s + 116 1.329649 14 C s 130 1.329649 15 C s + 732 1.329649 70 C s 746 1.329649 71 C s + + Vector 493 Occ=0.000000D+00 E= 1.212581D+00 Symmetry=b1g + MO Center= 1.4D-11, -3.1D-12, -2.8D-13, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 1.639291 29 C py 294 1.639291 30 C py + 572 -1.639291 55 C py 586 -1.639291 56 C py + 308 1.477868 31 C py 322 1.477868 32 C py + 544 -1.477868 53 C py 558 -1.477868 54 C py + 44 1.373392 7 C py 58 1.373392 8 C py + + Vector 494 Occ=0.000000D+00 E= 1.214754D+00 Symmetry=b2u + MO Center= 8.5D-15, -5.8D-13, -8.7D-15, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 280 1.187764 29 C py 294 1.187764 30 C py + 572 1.187764 55 C py 586 1.187764 56 C py + 72 1.110184 9 C py 86 1.110184 10 C py + 780 1.110184 75 C py 794 1.110184 76 C py + 395 1.080867 39 C px 409 -1.080867 40 C px + + Vector 495 Occ=0.000000D+00 E= 1.216712D+00 Symmetry=ag + MO Center= -2.1D-12, 2.5D-12, -1.6D-13, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.468440 7 C s 56 1.468440 8 C s + 806 1.468440 77 C s 820 1.468440 78 C s + 117 1.387050 14 C px 131 1.387050 15 C px + 733 -1.387050 70 C px 747 -1.387050 71 C px + 72 -1.050906 9 C py 86 1.050906 10 C py + + Vector 496 Occ=0.000000D+00 E= 1.220301D+00 Symmetry=b3u + MO Center= -1.1D-12, 5.3D-15, -1.1D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 1.984534 14 C s 130 1.984534 15 C s + 732 -1.984534 70 C s 746 -1.984534 71 C s + 306 -1.719030 31 C s 320 -1.719030 32 C s + 542 1.719030 53 C s 556 1.719030 54 C s + 280 1.503527 29 C py 294 -1.503527 30 C py + + Vector 497 Occ=0.000000D+00 E= 1.226046D+00 Symmetry=b3u + MO Center= 9.5D-12, 8.0D-16, -1.9D-14, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 2.058304 7 C s 56 2.058304 8 C s + 806 -2.058304 77 C s 820 -2.058304 78 C s + 117 1.618417 14 C px 131 1.618417 15 C px + 733 1.618417 70 C px 747 1.618417 71 C px + 71 1.371745 9 C px 85 1.371745 10 C px + + Vector 498 Occ=0.000000D+00 E= 1.232729D+00 Symmetry=ag + MO Center= -1.1D-11, -1.0D-12, -2.8D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.948645 7 C s 56 1.948645 8 C s + 806 1.948645 77 C s 820 1.948645 78 C s + 116 -1.897161 14 C s 130 -1.897161 15 C s + 732 -1.897161 70 C s 746 -1.897161 71 C s + 71 1.646276 9 C px 85 1.646276 10 C px + + Vector 499 Occ=0.000000D+00 E= 1.239780D+00 Symmetry=b1g + MO Center= 2.4D-12, 1.5D-11, 6.0D-13, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.027601 35 C px 353 -2.027601 36 C px + 511 2.027601 49 C px 525 -2.027601 50 C px + 307 1.713940 31 C px 321 -1.713940 32 C px + 543 1.713940 53 C px 557 -1.713940 54 C px + 278 1.107788 29 C s 292 -1.107788 30 C s + + Vector 500 Occ=0.000000D+00 E= 1.249645D+00 Symmetry=b3u + MO Center= 7.2D-12, 1.7D-14, 1.3D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.032348 24 C px 247 2.032348 25 C px + 617 2.032348 60 C px 631 2.032348 61 C px + 117 1.665322 14 C px 131 1.665322 15 C px + 733 1.665322 70 C px 747 1.665322 71 C px + 279 1.553806 29 C px 293 1.553806 30 C px + + Vector 501 Occ=0.000000D+00 E= 1.267438D+00 Symmetry=b2u + MO Center= 1.1D-14, 3.2D-12, -5.1D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.677049 31 C px 321 -1.677049 32 C px + 543 -1.677049 53 C px 557 1.677049 54 C px + 338 1.423732 35 C s 352 -1.423732 36 C s + 510 1.423732 49 C s 524 -1.423732 50 C s + 340 1.384189 35 C py 354 1.384189 36 C py + + Vector 502 Occ=0.000000D+00 E= 1.277460D+00 Symmetry=b3u + MO Center= -4.1D-13, -7.1D-16, -2.0D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.518282 9 C px 85 1.518282 10 C px + 779 1.518282 75 C px 793 1.518282 76 C px + 43 -1.250440 7 C px 57 -1.250440 8 C px + 807 -1.250440 77 C px 821 -1.250440 78 C px + 306 -1.196831 31 C s 320 -1.196831 32 C s + + Vector 503 Occ=0.000000D+00 E= 1.281404D+00 Symmetry=ag + MO Center= -5.0D-12, 3.7D-14, -3.8D-15, r^2= 8.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.833367 31 C s 320 -1.833367 32 C s + 542 -1.833367 53 C s 556 -1.833367 54 C s + 71 1.684282 9 C px 85 1.684282 10 C px + 779 -1.684282 75 C px 793 -1.684282 76 C px + 280 1.628020 29 C py 294 -1.628020 30 C py + + Vector 504 Occ=0.000000D+00 E= 1.287464D+00 Symmetry=b1g + MO Center= -7.2D-12, -1.8D-12, 5.5D-14, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 2.622448 42 C px 439 -2.622448 43 C px + 396 -2.421320 39 C py 410 -2.421320 40 C py + 456 2.421320 45 C py 470 2.421320 46 C py + 308 -2.297763 31 C py 322 -2.297763 32 C py + 544 2.297763 53 C py 558 2.297763 54 C py + + Vector 505 Occ=0.000000D+00 E= 1.292001D+00 Symmetry=b2g + MO Center= 7.4D-09, -2.0D-10, -1.0D-11, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.253954 39 C d -1 413 -0.253954 40 C d -1 + 459 -0.253954 45 C d -1 473 0.253954 46 C d -1 + 431 -0.186705 42 C d 1 445 -0.186705 43 C d 1 + 373 0.134275 37 N d 1 387 0.134275 38 N d 1 + 489 0.134275 47 N d 1 503 0.134275 48 N d 1 + + Vector 506 Occ=0.000000D+00 E= 1.294282D+00 Symmetry=b3u + MO Center= -3.2D-13, 9.2D-16, 7.2D-12, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.172127 7 C s 56 1.172127 8 C s + 806 -1.172127 77 C s 820 -1.172127 78 C s + 307 -1.041236 31 C px 321 -1.041236 32 C px + 543 -1.041236 53 C px 557 -1.041236 54 C px + 279 1.019853 29 C px 293 1.019853 30 C px + + Vector 507 Occ=0.000000D+00 E= 1.295208D+00 Symmetry=ag + MO Center= 9.0D-12, -6.6D-13, -1.3D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.533925 31 C s 320 -1.533925 32 C s + 542 -1.533925 53 C s 556 -1.533925 54 C s + 279 1.510416 29 C px 293 1.510416 30 C px + 571 -1.510416 55 C px 585 -1.510416 56 C px + 42 1.315621 7 C s 56 1.315621 8 C s + + Vector 508 Occ=0.000000D+00 E= 1.300538D+00 Symmetry=b2u + MO Center= -2.1D-14, -1.6D-12, 2.5D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.965544 31 C py 322 2.965544 32 C py + 544 2.965544 53 C py 558 2.965544 54 C py + 44 1.783602 7 C py 58 1.783602 8 C py + 808 1.783602 77 C py 822 1.783602 78 C py + 340 -1.774357 35 C py 354 -1.774357 36 C py + + Vector 509 Occ=0.000000D+00 E= 1.301853D+00 Symmetry=b1g + MO Center= 2.9D-12, 2.7D-12, 1.7D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 266 1.467278 28 N py 600 -1.467278 57 N py + 234 1.192681 24 C py 248 1.192681 25 C py + 618 -1.192681 60 C py 632 -1.192681 61 C py + 306 1.065196 31 C s 320 -1.065196 32 C s + 542 -1.065196 53 C s 556 1.065196 54 C s + + Vector 510 Occ=0.000000D+00 E= 1.303218D+00 Symmetry=b2u + MO Center= 7.8D-15, 5.6D-12, -2.0D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.133969 31 C py 322 2.133969 32 C py + 544 2.133969 53 C py 558 2.133969 54 C py + 306 -1.438237 31 C s 320 1.438237 32 C s + 542 -1.438237 53 C s 556 1.438237 54 C s + 278 1.427411 29 C s 292 -1.427411 30 C s + + Vector 511 Occ=0.000000D+00 E= 1.305464D+00 Symmetry=b1g + MO Center= 2.1D-12, 4.3D-12, 2.6D-14, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 2.836457 31 C py 322 2.836457 32 C py + 544 -2.836457 53 C py 558 -2.836457 54 C py + 44 1.600667 7 C py 58 1.600667 8 C py + 808 -1.600667 77 C py 822 -1.600667 78 C py + 117 -1.416238 14 C px 131 1.416238 15 C px + + Vector 512 Occ=0.000000D+00 E= 1.311593D+00 Symmetry=b1u + MO Center= -3.2D-09, -4.6D-10, -4.5D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 -0.183817 37 N d 1 387 -0.183817 38 N d 1 + 489 0.183817 47 N d 1 503 0.183817 48 N d 1 + 343 0.176653 35 C d -1 357 -0.176653 36 C d -1 + 515 0.176653 49 C d -1 529 -0.176653 50 C d -1 + 399 -0.156012 39 C d -1 413 0.156012 40 C d -1 + + Vector 513 Occ=0.000000D+00 E= 1.314644D+00 Symmetry=ag + MO Center= -9.1D-12, -3.4D-13, 3.0D-12, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 279 1.561393 29 C px 293 1.561393 30 C px + 571 -1.561393 55 C px 585 -1.561393 56 C px + 306 -1.190521 31 C s 320 -1.190521 32 C s + 542 -1.190521 53 C s 556 -1.190521 54 C s + 233 1.056394 24 C px 247 1.056394 25 C px + + Vector 514 Occ=0.000000D+00 E= 1.320339D+00 Symmetry=b3u + MO Center= -1.7D-12, 3.3D-15, -1.9D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.280222 31 C px 321 1.280222 32 C px + 543 1.280222 53 C px 557 1.280222 54 C px + 279 -1.220452 29 C px 293 -1.220452 30 C px + 571 -1.220452 55 C px 585 -1.220452 56 C px + 232 -1.202121 24 C s 246 -1.202121 25 C s + + Vector 515 Occ=0.000000D+00 E= 1.322163D+00 Symmetry=b2u + MO Center= 2.0D-14, 6.2D-12, 2.8D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.746359 7 C py 58 1.746359 8 C py + 808 1.746359 77 C py 822 1.746359 78 C py + 117 -1.154937 14 C px 131 1.154937 15 C px + 733 1.154937 70 C px 747 -1.154937 71 C px + 72 1.123277 9 C py 86 1.123277 10 C py + + Vector 516 Occ=0.000000D+00 E= 1.323277D+00 Symmetry=b1g + MO Center= 2.6D-12, 5.5D-12, 7.6D-14, r^2= 9.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.499862 7 C py 58 1.499862 8 C py + 808 -1.499862 77 C py 822 -1.499862 78 C py + 116 1.021784 14 C s 130 -1.021784 15 C s + 732 -1.021784 70 C s 746 1.021784 71 C s + 72 0.992073 9 C py 86 0.992073 10 C py + + Vector 517 Occ=0.000000D+00 E= 1.331296D+00 Symmetry=ag + MO Center= -2.8D-12, 2.8D-12, 2.6D-12, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 307 1.497355 31 C px 321 1.497355 32 C px + 543 -1.497355 53 C px 557 -1.497355 54 C px + 339 1.427900 35 C px 353 1.427900 36 C px + 511 -1.427900 49 C px 525 -1.427900 50 C px + 232 -1.111611 24 C s 246 -1.111611 25 C s + + Vector 518 Occ=0.000000D+00 E= 1.331296D+00 Symmetry=b1u + MO Center= -3.4D-10, -6.8D-14, -8.8D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.145127 14 C d 1 137 0.145127 15 C d 1 + 739 -0.145127 70 C d 1 753 -0.145127 71 C d 1 + 47 0.136891 7 C d -1 61 -0.136891 8 C d -1 + 811 0.136891 77 C d -1 825 -0.136891 78 C d -1 + 343 -0.123612 35 C d -1 357 0.123612 36 C d -1 + + Vector 519 Occ=0.000000D+00 E= 1.332159D+00 Symmetry=b2g + MO Center= -2.6D-09, -4.0D-09, -6.7D-12, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.159707 14 C d 1 137 0.159707 15 C d 1 + 739 0.159707 70 C d 1 753 0.159707 71 C d 1 + 47 0.151512 7 C d -1 61 -0.151512 8 C d -1 + 811 -0.151512 77 C d -1 825 0.151512 78 C d -1 + 75 -0.122411 9 C d -1 89 0.122411 10 C d -1 + + Vector 520 Occ=0.000000D+00 E= 1.341913D+00 Symmetry=b1g + MO Center= -4.8D-12, 9.1D-12, -6.0D-16, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 425 4.180572 42 C px 439 -4.180572 43 C px + 395 3.760420 39 C px 409 -3.760420 40 C px + 455 3.760420 45 C px 469 -3.760420 46 C px + 396 -3.720378 39 C py 410 -3.720378 40 C py + 456 3.720378 45 C py 470 3.720378 46 C py + + Vector 521 Occ=0.000000D+00 E= 1.344699D+00 Symmetry=b3g + MO Center= 2.7D-13, 4.0D-10, -1.2D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.166549 24 C d 1 253 -0.166549 25 C d 1 + 623 -0.166549 60 C d 1 637 0.166549 61 C d 1 + 123 -0.143330 14 C d 1 137 0.143330 15 C d 1 + 739 0.143330 70 C d 1 753 -0.143330 71 C d 1 + 285 -0.140757 29 C d 1 299 0.140757 30 C d 1 + + Vector 522 Occ=0.000000D+00 E= 1.344700D+00 Symmetry=au + MO Center= 2.2D-13, 4.0D-09, -6.6D-22, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.166654 24 C d 1 253 -0.166654 25 C d 1 + 623 0.166654 60 C d 1 637 -0.166654 61 C d 1 + 123 -0.143343 14 C d 1 137 0.143343 15 C d 1 + 739 -0.143343 70 C d 1 753 0.143343 71 C d 1 + 285 -0.140567 29 C d 1 299 0.140567 30 C d 1 + + Vector 523 Occ=0.000000D+00 E= 1.351771D+00 Symmetry=b1u + MO Center= 1.1D-07, -1.0D-09, -1.3D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.136777 29 C d -1 297 -0.136777 30 C d -1 + 575 0.136777 55 C d -1 589 -0.136777 56 C d -1 + 311 -0.123986 31 C d -1 325 0.123986 32 C d -1 + 547 -0.123986 53 C d -1 561 0.123986 54 C d -1 + 47 0.122343 7 C d -1 61 -0.122343 8 C d -1 + + Vector 524 Occ=0.000000D+00 E= 1.351880D+00 Symmetry=b2u + MO Center= -7.1D-14, 2.3D-12, -1.4D-13, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 3.269177 39 C px 409 -3.269177 40 C px + 455 -3.269177 45 C px 469 3.269177 46 C px + 424 -3.101839 42 C s 438 3.101839 43 C s + 340 -2.444992 35 C py 354 -2.444992 36 C py + 512 -2.444992 49 C py 526 -2.444992 50 C py + + Vector 525 Occ=0.000000D+00 E= 1.355386D+00 Symmetry=b2g + MO Center= -1.1D-07, -9.8D-10, -5.1D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 283 0.135616 29 C d -1 297 -0.135616 30 C d -1 + 575 -0.135616 55 C d -1 589 0.135616 56 C d -1 + 343 0.126222 35 C d -1 357 -0.126222 36 C d -1 + 515 -0.126222 49 C d -1 529 0.126222 50 C d -1 + 239 0.124510 24 C d 1 253 0.124510 25 C d 1 + + Vector 526 Occ=0.000000D+00 E= 1.358785D+00 Symmetry=b2u + MO Center= -1.3D-14, -8.1D-13, -1.6D-13, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.309762 39 C py 410 3.309762 40 C py + 456 3.309762 45 C py 470 3.309762 46 C py + 424 2.671809 42 C s 438 -2.671809 43 C s + 338 2.097906 35 C s 352 -2.097906 36 C s + 510 2.097906 49 C s 524 -2.097906 50 C s + + Vector 527 Occ=0.000000D+00 E= 1.361343D+00 Symmetry=b2g + MO Center= -9.7D-10, -2.2D-10, -1.9D-12, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 401 0.259843 39 C d 1 415 0.259843 40 C d 1 + 461 0.259843 45 C d 1 475 0.259843 46 C d 1 + 431 -0.255197 42 C d 1 445 -0.255197 43 C d 1 + 343 0.171842 35 C d -1 357 -0.171842 36 C d -1 + 515 -0.171842 49 C d -1 529 0.171842 50 C d -1 + + Vector 528 Occ=0.000000D+00 E= 1.385190D+00 Symmetry=b3u + MO Center= 6.4D-12, -1.9D-15, 8.5D-12, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.251818 11 N px 765 1.251818 74 N px + 178 1.120804 20 N py 192 -1.120804 21 N py + 674 -1.120804 64 N py 688 1.120804 65 N py + 168 -1.039268 18 H s 170 -1.039268 19 H s + 696 1.039268 66 H s 698 1.039268 67 H s + + Vector 529 Occ=0.000000D+00 E= 1.387734D+00 Symmetry=au + MO Center= 5.4D-14, 1.2D-09, 2.2D-20, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.170114 20 N d 1 197 0.170114 21 N d 1 + 679 -0.170114 64 N d 1 693 0.170114 65 N d 1 + 123 0.161301 14 C d 1 137 -0.161301 15 C d 1 + 739 0.161301 70 C d 1 753 -0.161301 71 C d 1 + 239 0.132342 24 C d 1 253 -0.132342 25 C d 1 + + Vector 530 Occ=0.000000D+00 E= 1.387741D+00 Symmetry=b3g + MO Center= 2.7D-13, 1.0D-09, 9.4D-15, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.170101 20 N d 1 197 0.170101 21 N d 1 + 679 0.170101 64 N d 1 693 -0.170101 65 N d 1 + 123 0.161294 14 C d 1 137 -0.161294 15 C d 1 + 739 -0.161294 70 C d 1 753 0.161294 71 C d 1 + 239 0.132365 24 C d 1 253 -0.132365 25 C d 1 + + Vector 531 Occ=0.000000D+00 E= 1.390416D+00 Symmetry=ag + MO Center= -1.3D-12, -2.2D-12, -6.6D-13, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.268398 11 N px 765 -1.268398 74 N px + 178 1.146041 20 N py 192 -1.146041 21 N py + 674 1.146041 64 N py 688 -1.146041 65 N py + 265 -1.090721 28 N px 599 1.090721 57 N px + 168 -1.054845 18 H s 170 -1.054845 19 H s + + Vector 532 Occ=0.000000D+00 E= 1.404911D+00 Symmetry=b1g + MO Center= 1.5D-12, 3.9D-13, -3.8D-13, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.246764 7 C py 58 3.246764 8 C py + 808 -3.246764 77 C py 822 -3.246764 78 C py + 117 -2.803006 14 C px 131 2.803006 15 C px + 733 -2.803006 70 C px 747 2.803006 71 C px + 233 -2.302728 24 C px 247 2.302728 25 C px + + Vector 533 Occ=0.000000D+00 E= 1.407322D+00 Symmetry=b3u + MO Center= -3.6D-12, 9.0D-15, 8.8D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 2.003762 35 C s 352 2.003762 36 C s + 510 -2.003762 49 C s 524 -2.003762 50 C s + 367 1.817371 37 N px 381 1.817371 38 N px + 483 1.817371 47 N px 497 1.817371 48 N px + 340 -1.418591 35 C py 354 1.418591 36 C py + + Vector 534 Occ=0.000000D+00 E= 1.407475D+00 Symmetry=b2u + MO Center= 3.3D-14, -2.9D-13, 4.8D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 3.493386 7 C py 58 3.493386 8 C py + 808 3.493386 77 C py 822 3.493386 78 C py + 117 -3.068757 14 C px 131 3.068757 15 C px + 733 3.068757 70 C px 747 -3.068757 71 C px + 233 -2.745617 24 C px 247 2.745617 25 C px + + Vector 535 Occ=0.000000D+00 E= 1.413694D+00 Symmetry=b1g + MO Center= 2.3D-12, 1.6D-12, -4.8D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 308 3.448683 31 C py 322 3.448683 32 C py + 544 -3.448683 53 C py 558 -3.448683 54 C py + 340 -2.647550 35 C py 354 -2.647550 36 C py + 512 2.647550 49 C py 526 2.647550 50 C py + 266 2.389620 28 N py 600 -2.389620 57 N py + + Vector 536 Occ=0.000000D+00 E= 1.419693D+00 Symmetry=b1u + MO Center= 2.9D-07, -9.1D-10, -1.9D-12, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.167375 28 N pz 601 0.167375 57 N pz + 309 -0.152298 31 C pz 323 -0.152298 32 C pz + 545 -0.152298 53 C pz 559 -0.152298 54 C pz + 345 0.148418 35 C d 1 359 0.148418 36 C d 1 + 517 -0.148418 49 C d 1 531 -0.148418 50 C d 1 + + Vector 537 Occ=0.000000D+00 E= 1.419804D+00 Symmetry=b2u + MO Center= 5.1D-14, 2.9D-12, -6.0D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 -3.187894 35 C py 354 -3.187894 36 C py + 512 -3.187894 49 C py 526 -3.187894 50 C py + 308 3.093810 31 C py 322 3.093810 32 C py + 544 3.093810 53 C py 558 3.093810 54 C py + 266 2.174323 28 N py 600 2.174323 57 N py + + Vector 538 Occ=0.000000D+00 E= 1.421065D+00 Symmetry=b2g + MO Center= -2.9D-07, -8.1D-10, -6.6D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.154095 28 N pz 601 -0.154095 57 N pz + 345 0.149300 35 C d 1 359 0.149300 36 C d 1 + 517 0.149300 49 C d 1 531 0.149300 50 C d 1 + 313 -0.143426 31 C d 1 327 -0.143426 32 C d 1 + 549 -0.143426 53 C d 1 563 -0.143426 54 C d 1 + + Vector 539 Occ=0.000000D+00 E= 1.429162D+00 Symmetry=b3g + MO Center= 5.6D-08, 5.9D-10, 1.9D-13, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.245627 35 C pz 355 -0.245627 36 C pz + 513 0.245627 49 C pz 527 -0.245627 50 C pz + 313 0.244400 31 C d 1 327 -0.244400 32 C d 1 + 549 -0.244400 53 C d 1 563 0.244400 54 C d 1 + 345 -0.228960 35 C d 1 359 0.228960 36 C d 1 + + Vector 540 Occ=0.000000D+00 E= 1.433299D+00 Symmetry=ag + MO Center= -1.9D-12, 1.5D-13, 2.0D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 -2.146564 14 C px 131 -2.146564 15 C px + 733 2.146564 70 C px 747 2.146564 71 C px + 233 -2.123934 24 C px 247 -2.123934 25 C px + 617 2.123934 60 C px 631 2.123934 61 C px + 280 -2.027204 29 C py 294 2.027204 30 C py + + Vector 541 Occ=0.000000D+00 E= 1.434406D+00 Symmetry=au + MO Center= -5.6D-08, 5.2D-10, -9.1D-21, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.300474 35 C pz 355 -0.300474 36 C pz + 513 -0.300474 49 C pz 527 0.300474 50 C pz + 313 0.246293 31 C d 1 327 -0.246293 32 C d 1 + 549 0.246293 53 C d 1 563 -0.246293 54 C d 1 + 345 -0.235638 35 C d 1 359 0.235638 36 C d 1 + + Vector 542 Occ=0.000000D+00 E= 1.434585D+00 Symmetry=b3u + MO Center= -1.9D-12, -1.2D-14, 1.5D-12, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 2.357634 24 C px 247 2.357634 25 C px + 617 2.357634 60 C px 631 2.357634 61 C px + 306 -2.022600 31 C s 320 -2.022600 32 C s + 542 2.022600 53 C s 556 2.022600 54 C s + 280 1.711984 29 C py 294 -1.711984 30 C py + + Vector 543 Occ=0.000000D+00 E= 1.442251D+00 Symmetry=ag + MO Center= -2.3D-12, -1.2D-12, 5.9D-13, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -2.205704 35 C s 352 -2.205704 36 C s + 510 -2.205704 49 C s 524 -2.205704 50 C s + 278 2.078702 29 C s 292 2.078702 30 C s + 570 2.078702 55 C s 584 2.078702 56 C s + 307 1.785767 31 C px 321 1.785767 32 C px + + Vector 544 Occ=0.000000D+00 E= 1.460640D+00 Symmetry=b3g + MO Center= 1.4D-13, 4.0D-10, -9.8D-14, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.219651 14 C d -1 135 0.219651 15 C d -1 + 737 0.219651 70 C d -1 751 0.219651 71 C d -1 + 151 -0.176637 16 C d 1 165 0.176637 17 C d 1 + 711 0.176637 68 C d 1 725 -0.176637 69 C d 1 + 211 0.163329 22 C d 1 225 -0.163329 23 C d 1 + + Vector 545 Occ=0.000000D+00 E= 1.460658D+00 Symmetry=au + MO Center= 1.5D-11, 4.2D-10, -6.1D-21, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.219525 14 C d -1 135 0.219525 15 C d -1 + 737 -0.219525 70 C d -1 751 -0.219525 71 C d -1 + 151 -0.176352 16 C d 1 165 0.176352 17 C d 1 + 711 -0.176352 68 C d 1 725 0.176352 69 C d 1 + 211 0.163011 22 C d 1 225 -0.163011 23 C d 1 + + Vector 546 Occ=0.000000D+00 E= 1.462259D+00 Symmetry=au + MO Center= 2.9D-09, -8.8D-10, -9.2D-13, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.306042 42 C d 1 445 -0.306042 43 C d 1 + 401 -0.272438 39 C d 1 415 0.272438 40 C d 1 + 461 -0.272438 45 C d 1 475 0.272438 46 C d 1 + 371 -0.185045 37 N d -1 385 -0.185045 38 N d -1 + 487 0.185045 47 N d -1 501 0.185045 48 N d -1 + + Vector 547 Occ=0.000000D+00 E= 1.463878D+00 Symmetry=b1u + MO Center= -1.9D-10, 2.1D-11, -1.5D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.230161 24 C d -1 251 -0.230161 25 C d -1 + 621 0.230161 60 C d -1 635 -0.230161 61 C d -1 + 183 -0.204584 20 N d 1 197 -0.204584 21 N d 1 + 679 0.204584 64 N d 1 693 0.204584 65 N d 1 + 121 -0.160630 14 C d -1 135 0.160630 15 C d -1 + + Vector 548 Occ=0.000000D+00 E= 1.464434D+00 Symmetry=b1g + MO Center= 1.2D-12, 5.7D-12, -6.6D-15, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.770354 7 C px 57 -1.770354 8 C px + 807 1.770354 77 C px 821 -1.770354 78 C px + 71 -1.503461 9 C px 85 1.503461 10 C px + 779 -1.503461 75 C px 793 1.503461 76 C px + 234 -1.492915 24 C py 248 -1.492915 25 C py + + Vector 549 Occ=0.000000D+00 E= 1.464462D+00 Symmetry=b2g + MO Center= -2.7D-11, 9.7D-10, -6.1D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.229124 24 C d -1 251 -0.229124 25 C d -1 + 621 -0.229124 60 C d -1 635 0.229124 61 C d -1 + 183 -0.203545 20 N d 1 197 -0.203545 21 N d 1 + 679 -0.203545 64 N d 1 693 -0.203545 65 N d 1 + 121 -0.177074 14 C d -1 135 0.177074 15 C d -1 + + Vector 550 Occ=0.000000D+00 E= 1.465052D+00 Symmetry=b2u + MO Center= 4.5D-14, 2.1D-12, -2.3D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.708665 7 C px 57 -1.708665 8 C px + 807 -1.708665 77 C px 821 1.708665 78 C px + 234 -1.514222 24 C py 248 -1.514222 25 C py + 618 -1.514222 60 C py 632 -1.514222 61 C py + 71 -1.473537 9 C px 85 1.473537 10 C px + + Vector 551 Occ=0.000000D+00 E= 1.467575D+00 Symmetry=b3g + MO Center= -2.1D-09, -3.2D-11, -3.7D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.249138 24 C d -1 251 0.249138 25 C d -1 + 621 0.249138 60 C d -1 635 0.249138 61 C d -1 + 209 -0.167009 22 C d -1 223 -0.167009 23 C d -1 + 649 -0.167009 62 C d -1 663 -0.167009 63 C d -1 + 119 0.165618 14 C pz 133 -0.165618 15 C pz + + Vector 552 Occ=0.000000D+00 E= 1.467592D+00 Symmetry=b3u + MO Center= -3.1D-12, -1.6D-14, 8.1D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.738611 35 C px 353 2.738611 36 C px + 511 2.738611 49 C px 525 2.738611 50 C px + 308 2.441415 31 C py 322 -2.441415 32 C py + 544 -2.441415 53 C py 558 2.441415 54 C py + 278 2.373226 29 C s 292 2.373226 30 C s + + Vector 553 Occ=0.000000D+00 E= 1.467687D+00 Symmetry=au + MO Center= 2.6D-11, -3.2D-11, 1.8D-20, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 237 0.246080 24 C d -1 251 0.246080 25 C d -1 + 621 -0.246080 60 C d -1 635 -0.246080 61 C d -1 + 209 -0.164767 22 C d -1 223 -0.164767 23 C d -1 + 649 0.164767 62 C d -1 663 0.164767 63 C d -1 + 119 0.163279 14 C pz 133 -0.163279 15 C pz + + Vector 554 Occ=0.000000D+00 E= 1.469847D+00 Symmetry=b1u + MO Center= 1.8D-10, 2.2D-11, 4.0D-15, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.173181 28 N pz 601 0.173181 57 N pz + 309 -0.149464 31 C pz 323 -0.149464 32 C pz + 545 -0.149464 53 C pz 559 -0.149464 54 C pz + 211 0.138349 22 C d 1 225 0.138349 23 C d 1 + 651 -0.138349 62 C d 1 665 -0.138349 63 C d 1 + + Vector 555 Occ=0.000000D+00 E= 1.470704D+00 Symmetry=b2g + MO Center= 2.2D-10, 1.1D-11, 5.8D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 267 0.186271 28 N pz 601 -0.186271 57 N pz + 309 -0.159390 31 C pz 323 -0.159390 32 C pz + 545 0.159390 53 C pz 559 0.159390 54 C pz + 211 0.144977 22 C d 1 225 0.144977 23 C d 1 + 651 0.144977 62 C d 1 665 0.144977 63 C d 1 + + Vector 556 Occ=0.000000D+00 E= 1.477205D+00 Symmetry=b3u + MO Center= 9.5D-12, -2.5D-14, 2.1D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.513419 31 C s 320 2.513419 32 C s + 542 -2.513419 53 C s 556 -2.513419 54 C s + 338 -1.855632 35 C s 352 -1.855632 36 C s + 510 1.855632 49 C s 524 1.855632 50 C s + 394 1.561111 39 C s 408 1.561111 40 C s + + Vector 557 Occ=0.000000D+00 E= 1.479140D+00 Symmetry=ag + MO Center= -5.8D-12, -1.4D-12, 2.3D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.700702 31 C s 320 1.700702 32 C s + 542 1.700702 53 C s 556 1.700702 54 C s + 338 -1.669490 35 C s 352 -1.669490 36 C s + 510 -1.669490 49 C s 524 -1.669490 50 C s + 426 1.642030 42 C py 440 -1.642030 43 C py + + Vector 558 Occ=0.000000D+00 E= 1.483633D+00 Symmetry=b1u + MO Center= -3.6D-11, 1.9D-11, -1.5D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.211194 11 N pz 767 0.211194 74 N pz + 151 -0.184024 16 C d 1 165 -0.184024 17 C d 1 + 711 0.184024 68 C d 1 725 0.184024 69 C d 1 + 45 -0.178400 7 C pz 59 -0.178400 8 C pz + 809 -0.178400 77 C pz 823 -0.178400 78 C pz + + Vector 559 Occ=0.000000D+00 E= 1.483767D+00 Symmetry=b2g + MO Center= -2.9D-11, 2.9D-11, 1.0D-13, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.210013 11 N pz 767 -0.210013 74 N pz + 151 -0.187994 16 C d 1 165 -0.187994 17 C d 1 + 711 -0.187994 68 C d 1 725 -0.187994 69 C d 1 + 45 -0.177316 7 C pz 59 -0.177316 8 C pz + 809 0.177316 77 C pz 823 0.177316 78 C pz + + Vector 560 Occ=0.000000D+00 E= 1.490088D+00 Symmetry=b3g + MO Center= -1.7D-11, -3.7D-11, -1.3D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.271332 7 C d 1 63 -0.271332 8 C d 1 + 813 -0.271332 77 C d 1 827 0.271332 78 C d 1 + 103 0.236310 11 N d -1 769 0.236310 74 N d -1 + 17 -0.190206 3 C d 1 31 0.190206 4 C d 1 + 845 0.190206 81 C d 1 859 -0.190206 82 C d 1 + + Vector 561 Occ=0.000000D+00 E= 1.490092D+00 Symmetry=au + MO Center= 3.7D-13, -4.8D-11, 5.8D-20, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.271477 7 C d 1 63 -0.271477 8 C d 1 + 813 0.271477 77 C d 1 827 -0.271477 78 C d 1 + 103 0.236353 11 N d -1 769 -0.236353 74 N d -1 + 17 -0.190330 3 C d 1 31 0.190330 4 C d 1 + 845 -0.190330 81 C d 1 859 0.190330 82 C d 1 + + Vector 562 Occ=0.000000D+00 E= 1.498138D+00 Symmetry=b3g + MO Center= -5.2D-10, -2.9D-08, 3.6D-14, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.356844 42 C d -1 443 0.356844 43 C d -1 + 401 -0.256686 39 C d 1 415 0.256686 40 C d 1 + 461 0.256686 45 C d 1 475 -0.256686 46 C d 1 + 371 -0.197795 37 N d -1 385 -0.197795 38 N d -1 + 487 -0.197795 47 N d -1 501 -0.197795 48 N d -1 + + Vector 563 Occ=0.000000D+00 E= 1.498655D+00 Symmetry=b1u + MO Center= 1.0D-09, 2.9D-08, 4.3D-13, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.319552 42 C d -1 443 -0.319552 43 C d -1 + 401 -0.252553 39 C d 1 415 -0.252553 40 C d 1 + 461 0.252553 45 C d 1 475 0.252553 46 C d 1 + 343 0.196162 35 C d -1 357 -0.196162 36 C d -1 + 515 0.196162 49 C d -1 529 -0.196162 50 C d -1 + + Vector 564 Occ=0.000000D+00 E= 1.511084D+00 Symmetry=b1u + MO Center= 7.5D-12, 2.1D-12, -7.2D-15, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.311305 3 C d -1 29 -0.311305 4 C d -1 + 843 0.311305 81 C d -1 857 -0.311305 82 C d -1 + 105 0.163813 11 N d 1 771 -0.163813 74 N d 1 + 47 0.120549 7 C d -1 61 -0.120549 8 C d -1 + 811 0.120549 77 C d -1 825 -0.120549 78 C d -1 + + Vector 565 Occ=0.000000D+00 E= 1.511129D+00 Symmetry=b2g + MO Center= 1.3D-10, 3.4D-12, 1.0D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.310813 3 C d -1 29 -0.310813 4 C d -1 + 843 -0.310813 81 C d -1 857 0.310813 82 C d -1 + 105 0.163491 11 N d 1 771 0.163491 74 N d 1 + 47 0.120406 7 C d -1 61 -0.120406 8 C d -1 + 811 -0.120406 77 C d -1 825 0.120406 78 C d -1 + + Vector 566 Occ=0.000000D+00 E= 1.520566D+00 Symmetry=au + MO Center= -1.9D-10, -5.8D-11, 2.3D-21, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.180535 28 N d -1 603 -0.180535 57 N d -1 + 311 -0.169776 31 C d -1 325 -0.169776 32 C d -1 + 547 0.169776 53 C d -1 561 0.169776 54 C d -1 + 75 0.158370 9 C d -1 89 0.158370 10 C d -1 + 783 -0.158370 75 C d -1 797 -0.158370 76 C d -1 + + Vector 567 Occ=0.000000D+00 E= 1.520657D+00 Symmetry=b3g + MO Center= -1.1D-11, -5.6D-11, -2.5D-14, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.178353 28 N d -1 603 0.178353 57 N d -1 + 311 -0.169128 31 C d -1 325 -0.169128 32 C d -1 + 547 -0.169128 53 C d -1 561 -0.169128 54 C d -1 + 75 0.158155 9 C d -1 89 0.158155 10 C d -1 + 783 0.158155 75 C d -1 797 0.158155 76 C d -1 + + Vector 568 Occ=0.000000D+00 E= 1.539375D+00 Symmetry=b1g + MO Center= 3.2D-07, 1.1D-08, -4.1D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 1.861314 18 H s 170 -1.861314 19 H s + 696 -1.861314 66 H s 698 1.861314 67 H s + 178 -1.644255 20 N py 192 -1.644255 21 N py + 674 1.644255 64 N py 688 1.644255 65 N py + 176 1.325991 20 N s 190 -1.325991 21 N s + + Vector 569 Occ=0.000000D+00 E= 1.539943D+00 Symmetry=b2u + MO Center= -3.2D-07, 3.9D-13, -3.9D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 168 1.961112 18 H s 170 -1.961112 19 H s + 696 1.961112 66 H s 698 -1.961112 67 H s + 178 -1.783095 20 N py 192 -1.783095 21 N py + 674 -1.783095 64 N py 688 -1.783095 65 N py + 176 1.377681 20 N s 190 -1.377681 21 N s + + Vector 570 Occ=0.000000D+00 E= 1.541774D+00 Symmetry=b3u + MO Center= 2.7D-12, -1.1D-08, 7.2D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.797590 29 C s 292 2.797590 30 C s + 570 -2.797590 55 C s 584 -2.797590 56 C s + 232 -1.896125 24 C s 246 -1.896126 25 C s + 616 1.896125 60 C s 630 1.896126 61 C s + 70 1.667127 9 C s 84 1.667127 10 C s + + Vector 571 Occ=0.000000D+00 E= 1.542882D+00 Symmetry=b2g + MO Center= 1.3D-08, -1.4D-10, -2.2D-12, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 343 0.240326 35 C d -1 357 -0.240326 36 C d -1 + 515 -0.240326 49 C d -1 529 0.240326 50 C d -1 + 271 -0.170101 28 N d 1 605 -0.170101 57 N d 1 + 399 0.166492 39 C d -1 413 -0.166492 40 C d -1 + 459 -0.166492 45 C d -1 473 0.166492 46 C d -1 + + Vector 572 Occ=0.000000D+00 E= 1.543133D+00 Symmetry=ag + MO Center= 3.8D-12, -4.9D-12, -1.1D-12, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.203714 29 C s 292 2.203714 30 C s + 570 2.203714 55 C s 584 2.203714 56 C s + 70 1.879777 9 C s 84 1.879777 10 C s + 778 1.879777 75 C s 792 1.879777 76 C s + 232 -1.659023 24 C s 246 -1.659023 25 C s + + Vector 573 Occ=0.000000D+00 E= 1.553314D+00 Symmetry=b1g + MO Center= 7.9D-12, -4.5D-12, -3.2D-14, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 395 2.920157 39 C px 409 -2.920157 40 C px + 455 2.920157 45 C px 469 -2.920157 46 C px + 278 2.675757 29 C s 292 -2.675757 30 C s + 570 -2.675757 55 C s 584 2.675757 56 C s + 394 1.866503 39 C s 408 -1.866503 40 C s + + Vector 574 Occ=0.000000D+00 E= 1.554326D+00 Symmetry=b1u + MO Center= -4.4D-09, -4.7D-10, -5.7D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.277343 28 N d 1 605 -0.277343 57 N d 1 + 311 -0.180811 31 C d -1 325 0.180811 32 C d -1 + 547 -0.180811 53 C d -1 561 0.180811 54 C d -1 + 399 -0.176848 39 C d -1 413 0.176848 40 C d -1 + 459 -0.176848 45 C d -1 473 0.176848 46 C d -1 + + Vector 575 Occ=0.000000D+00 E= 1.570373D+00 Symmetry=b2g + MO Center= -3.7D-09, -4.2D-09, 4.2D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.262408 28 N d 1 605 0.262408 57 N d 1 + 371 -0.168368 37 N d -1 385 0.168368 38 N d -1 + 487 0.168368 47 N d -1 501 -0.168368 48 N d -1 + 311 -0.163357 31 C d -1 325 0.163357 32 C d -1 + 547 0.163357 53 C d -1 561 -0.163357 54 C d -1 + + Vector 576 Occ=0.000000D+00 E= 1.571618D+00 Symmetry=au + MO Center= -9.4D-12, 4.2D-09, -9.9D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.169963 7 C d -1 61 0.169963 8 C d -1 + 811 -0.169963 77 C d -1 825 -0.169963 78 C d -1 + 75 -0.167360 9 C d -1 89 -0.167360 10 C d -1 + 783 0.167360 75 C d -1 797 0.167360 76 C d -1 + 103 -0.159599 11 N d -1 769 0.159599 74 N d -1 + + Vector 577 Occ=0.000000D+00 E= 1.571633D+00 Symmetry=b3g + MO Center= -2.1D-13, 4.2D-10, 2.3D-14, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.169900 7 C d -1 61 0.169900 8 C d -1 + 811 0.169900 77 C d -1 825 0.169900 78 C d -1 + 75 -0.167296 9 C d -1 89 -0.167296 10 C d -1 + 783 -0.167296 75 C d -1 797 -0.167296 76 C d -1 + 103 -0.159550 11 N d -1 769 -0.159550 74 N d -1 + + Vector 578 Occ=0.000000D+00 E= 1.584024D+00 Symmetry=b1g + MO Center= -1.6D-12, 2.5D-13, 2.4D-14, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -4.659021 29 C s 292 4.659021 30 C s + 570 4.659021 55 C s 584 -4.659021 56 C s + 70 4.330053 9 C s 84 -4.330053 10 C s + 778 -4.330053 75 C s 792 4.330053 76 C s + 232 3.350738 24 C s 246 -3.350738 25 C s + + Vector 579 Occ=0.000000D+00 E= 1.585280D+00 Symmetry=b2u + MO Center= 8.7D-11, -8.0D-13, -3.1D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 116 3.303346 14 C s 130 -3.303346 15 C s + 732 3.303346 70 C s 746 -3.303346 71 C s + 70 -2.794926 9 C s 84 2.794926 10 C s + 778 -2.794926 75 C s 792 2.794926 76 C s + 232 -2.625976 24 C s 246 2.625976 25 C s + + Vector 580 Occ=0.000000D+00 E= 1.590935D+00 Symmetry=b1u + MO Center= -6.0D-09, -1.4D-10, -5.1D-12, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.286545 39 C d -1 413 -0.286545 40 C d -1 + 459 0.286545 45 C d -1 473 -0.286545 46 C d -1 + 343 0.160802 35 C d -1 357 -0.160802 36 C d -1 + 429 -0.161513 42 C d -1 443 0.161513 43 C d -1 + 515 0.160802 49 C d -1 529 -0.160802 50 C d -1 + + Vector 581 Occ=0.000000D+00 E= 1.594637D+00 Symmetry=b2u + MO Center= 9.8D-12, 5.2D-12, -2.2D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.621970 9 C s 84 -5.621970 10 C s + 778 5.621970 75 C s 792 -5.621970 76 C s + 42 -3.768655 7 C s 56 3.768655 8 C s + 806 -3.768655 77 C s 820 3.768655 78 C s + 278 -3.561054 29 C s 292 3.561054 30 C s + + Vector 582 Occ=0.000000D+00 E= 1.596517D+00 Symmetry=ag + MO Center= 6.7D-12, 3.5D-12, 7.3D-12, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -3.487207 29 C s 292 -3.487207 30 C s + 570 -3.487207 55 C s 584 -3.487207 56 C s + 70 3.341487 9 C s 84 3.341487 10 C s + 778 3.341487 75 C s 792 3.341487 76 C s + 116 -2.760517 14 C s 130 -2.760517 15 C s + + Vector 583 Occ=0.000000D+00 E= 1.597662D+00 Symmetry=b1g + MO Center= -3.4D-13, 1.1D-11, 3.9D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.419048 9 C s 84 -4.419048 10 C s + 778 -4.419048 75 C s 792 4.419048 76 C s + 42 -3.953729 7 C s 56 3.953729 8 C s + 806 3.953729 77 C s 820 -3.953729 78 C s + 44 2.477468 7 C py 58 2.477468 8 C py + + Vector 584 Occ=0.000000D+00 E= 1.600055D+00 Symmetry=b3u + MO Center= 1.2D-12, -3.9D-10, 9.4D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.762256 9 C s 84 3.762256 10 C s + 778 -3.762256 75 C s 792 -3.762256 76 C s + 278 -3.277278 29 C s 292 -3.277278 30 C s + 570 3.277278 55 C s 584 3.277278 56 C s + 116 -3.170011 14 C s 130 -3.170011 15 C s + + Vector 585 Occ=0.000000D+00 E= 1.604783D+00 Symmetry=b2u + MO Center= -1.2D-09, -1.3D-12, -2.4D-13, r^2= 5.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 4.161384 29 C s 292 -4.161384 30 C s + 570 4.161384 55 C s 584 -4.161384 56 C s + 232 -2.472188 24 C s 246 2.472188 25 C s + 616 -2.472188 60 C s 630 2.472188 61 C s + 307 2.288458 31 C px 321 -2.288458 32 C px + + Vector 586 Occ=0.000000D+00 E= 1.616779D+00 Symmetry=b2g + MO Center= -1.2D-11, -3.2D-14, 2.6D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.204291 20 N d -1 195 -0.204291 21 N d -1 + 677 -0.204291 64 N d -1 691 0.204291 65 N d -1 + 149 0.162924 16 C d -1 163 -0.162924 17 C d -1 + 709 -0.162924 68 C d -1 723 0.162924 69 C d -1 + 151 -0.159634 16 C d 1 165 -0.159634 17 C d 1 + + Vector 587 Occ=0.000000D+00 E= 1.617332D+00 Symmetry=b1u + MO Center= 2.5D-10, -9.3D-13, -1.9D-15, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.200650 20 N d -1 195 -0.200650 21 N d -1 + 677 0.200650 64 N d -1 691 -0.200650 65 N d -1 + 149 0.159356 16 C d -1 163 -0.159356 17 C d -1 + 709 0.159356 68 C d -1 723 -0.159356 69 C d -1 + 151 -0.155649 16 C d 1 165 -0.155649 17 C d 1 + + Vector 588 Occ=0.000000D+00 E= 1.623511D+00 Symmetry=au + MO Center= 1.9D-12, 3.5D-11, 5.2D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.238560 20 N d -1 195 0.238560 21 N d -1 + 677 -0.238560 64 N d -1 691 -0.238560 65 N d -1 + 211 0.168687 22 C d 1 225 -0.168687 23 C d 1 + 651 0.168687 62 C d 1 665 -0.168687 63 C d 1 + 151 -0.167522 16 C d 1 165 0.167522 17 C d 1 + + Vector 589 Occ=0.000000D+00 E= 1.623513D+00 Symmetry=b3g + MO Center= -1.4D-12, 9.8D-11, -4.5D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 181 0.238568 20 N d -1 195 0.238568 21 N d -1 + 677 0.238568 64 N d -1 691 0.238568 65 N d -1 + 211 0.168685 22 C d 1 225 -0.168685 23 C d 1 + 651 -0.168685 62 C d 1 665 0.168685 63 C d 1 + 151 -0.167523 16 C d 1 165 0.167523 17 C d 1 + + Vector 590 Occ=0.000000D+00 E= 1.625044D+00 Symmetry=b1g + MO Center= 4.0D-12, -5.1D-12, 4.7D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 3.933663 39 C py 410 3.933663 40 C py + 456 -3.933663 45 C py 470 -3.933663 46 C py + 395 2.924576 39 C px 409 -2.924576 40 C px + 455 2.924576 45 C px 469 -2.924576 46 C px + 307 -2.441547 31 C px 321 2.441547 32 C px + + Vector 591 Occ=0.000000D+00 E= 1.636634D+00 Symmetry=ag + MO Center= 2.4D-11, 2.2D-12, 4.6D-13, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.867320 42 C s 438 5.867320 43 C s + 394 -3.578816 39 C s 408 -3.578816 40 C s + 454 -3.578816 45 C s 468 -3.578816 46 C s + 426 2.392721 42 C py 440 -2.392721 43 C py + 70 -1.913166 9 C s 84 -1.913166 10 C s + + Vector 592 Occ=0.000000D+00 E= 1.637811D+00 Symmetry=b2g + MO Center= -3.9D-11, 7.7D-13, 5.5D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.291858 11 N d 1 771 0.291858 74 N d 1 + 15 -0.210275 3 C d -1 29 0.210275 4 C d -1 + 843 0.210275 81 C d -1 857 -0.210275 82 C d -1 + 17 0.196825 3 C d 1 31 0.196825 4 C d 1 + 845 0.196825 81 C d 1 859 0.196825 82 C d 1 + + Vector 593 Occ=0.000000D+00 E= 1.637816D+00 Symmetry=b1u + MO Center= -3.7D-11, -3.5D-14, 3.3D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.291651 11 N d 1 771 -0.291651 74 N d 1 + 15 -0.210116 3 C d -1 29 0.210116 4 C d -1 + 843 -0.210116 81 C d -1 857 0.210116 82 C d -1 + 17 0.196636 3 C d 1 31 0.196636 4 C d 1 + 845 -0.196636 81 C d 1 859 -0.196636 82 C d 1 + + Vector 594 Occ=0.000000D+00 E= 1.675538D+00 Symmetry=b3u + MO Center= -8.0D-12, -6.5D-12, 7.0D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.567500 9 C s 84 3.567500 10 C s + 778 -3.567500 75 C s 792 -3.567500 76 C s + 117 2.036067 14 C px 131 2.036067 15 C px + 733 2.036067 70 C px 747 2.036067 71 C px + 366 1.944588 37 N s 380 1.944588 38 N s + + Vector 595 Occ=0.000000D+00 E= 1.678202D+00 Symmetry=ag + MO Center= -9.0D-12, 5.5D-12, -9.6D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.588358 9 C s 84 3.588358 10 C s + 778 3.588358 75 C s 792 3.588358 76 C s + 117 2.006211 14 C px 131 2.006211 15 C px + 733 -2.006211 70 C px 747 -2.006211 71 C px + 118 -1.736010 14 C py 132 1.736010 15 C py + + Vector 596 Occ=0.000000D+00 E= 1.687837D+00 Symmetry=b1g + MO Center= 3.6D-12, 1.9D-12, -2.9D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.045070 9 C s 84 -4.045070 10 C s + 778 -4.045070 75 C s 792 4.045070 76 C s + 117 2.916565 14 C px 131 -2.916565 15 C px + 733 2.916565 70 C px 747 -2.916565 71 C px + 233 -2.134869 24 C px 247 2.134869 25 C px + + Vector 597 Occ=0.000000D+00 E= 1.689183D+00 Symmetry=b2u + MO Center= 1.4D-10, -3.3D-12, 4.8D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.575995 9 C s 84 -3.575995 10 C s + 778 3.575995 75 C s 792 -3.575995 76 C s + 117 2.598277 14 C px 131 -2.598277 15 C px + 733 -2.598277 70 C px 747 2.598277 71 C px + 233 -2.493926 24 C px 247 2.493926 25 C px + + Vector 598 Occ=0.000000D+00 E= 1.700963D+00 Symmetry=b3u + MO Center= -2.7D-12, -3.2D-11, 4.3D-13, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.151675 29 C s 292 2.151675 30 C s + 570 -2.151675 55 C s 584 -2.151675 56 C s + 366 -1.751819 37 N s 380 -1.751819 38 N s + 482 1.751819 47 N s 496 1.751819 48 N s + 233 -1.386891 24 C px 234 -1.382184 24 C py + + Vector 599 Occ=0.000000D+00 E= 1.728042D+00 Symmetry=ag + MO Center= 1.5D-11, 3.3D-12, -9.5D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.646216 42 C s 438 1.646216 43 C s + 176 1.526815 20 N s 190 1.526815 21 N s + 672 1.526815 64 N s 686 1.526815 65 N s + 366 -1.352015 37 N s 380 -1.352015 38 N s + 482 -1.352015 47 N s 496 -1.352015 48 N s + + Vector 600 Occ=0.000000D+00 E= 1.732175D+00 Symmetry=b2u + MO Center= 2.0D-10, -1.6D-12, 4.1D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.050655 3 C s 24 -5.050655 4 C s + 838 5.050655 81 C s 852 -5.050655 82 C s + 144 4.875090 16 C s 158 -4.875090 17 C s + 704 4.875090 68 C s 718 -4.875090 69 C s + 204 -4.634687 22 C s 218 4.634687 23 C s + + Vector 601 Occ=0.000000D+00 E= 1.736344D+00 Symmetry=b1g + MO Center= 3.9D-12, 7.6D-12, 1.1D-13, r^2= 9.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.615129 3 C s 24 -5.615129 4 C s + 838 -5.615129 81 C s 852 5.615129 82 C s + 204 -4.762044 22 C s 218 4.762044 23 C s + 644 4.762044 62 C s 658 -4.762044 63 C s + 144 4.694279 16 C s 158 -4.694279 17 C s + + Vector 602 Occ=0.000000D+00 E= 1.745811D+00 Symmetry=b3u + MO Center= 2.9D-12, 2.8D-10, -1.6D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -3.600369 22 C s 218 -3.600369 23 C s + 644 3.600369 62 C s 658 3.600369 63 C s + 144 3.536682 16 C s 158 3.536682 17 C s + 704 -3.536682 68 C s 718 -3.536682 69 C s + 117 -2.497189 14 C px 131 -2.497189 15 C px + + Vector 603 Occ=0.000000D+00 E= 1.745990D+00 Symmetry=ag + MO Center= -3.2D-12, 3.3D-12, -6.1D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 3.965083 16 C s 158 3.965083 17 C s + 704 3.965083 68 C s 718 3.965083 69 C s + 204 -3.832675 22 C s 218 -3.832675 23 C s + 644 -3.832675 62 C s 658 -3.832675 63 C s + 117 -2.498401 14 C px 131 -2.498401 15 C px + + Vector 604 Occ=0.000000D+00 E= 1.766482D+00 Symmetry=b3u + MO Center= 7.7D-13, 2.7D-10, 3.4D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 3.686646 16 C s 158 3.686646 17 C s + 704 -3.686646 68 C s 718 -3.686646 69 C s + 204 -3.412264 22 C s 218 -3.412264 23 C s + 644 3.412264 62 C s 658 3.412264 63 C s + 118 2.411648 14 C py 132 -2.411648 15 C py + + Vector 605 Occ=0.000000D+00 E= 1.773073D+00 Symmetry=ag + MO Center= -1.3D-11, -2.4D-12, 1.7D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -3.485341 22 C s 218 -3.485341 23 C s + 644 -3.485341 62 C s 658 -3.485341 63 C s + 144 3.303881 16 C s 158 3.303881 17 C s + 704 3.303881 68 C s 718 3.303881 69 C s + 424 3.118290 42 C s 438 3.118290 43 C s + + Vector 606 Occ=0.000000D+00 E= 1.779269D+00 Symmetry=b2u + MO Center= 5.9D-14, 1.1D-12, -7.4D-15, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 5.423489 3 C s 24 -5.423489 4 C s + 838 5.423489 81 C s 852 -5.423489 82 C s + 338 3.941367 35 C s 352 -3.941367 36 C s + 510 3.941367 49 C s 524 -3.941367 50 C s + 339 -2.763967 35 C px 353 2.763967 36 C px + + Vector 607 Occ=0.000000D+00 E= 1.788814D+00 Symmetry=b1g + MO Center= 1.9D-12, 7.2D-13, -7.6D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.970006 3 C s 24 -4.970006 4 C s + 838 -4.970006 81 C s 852 4.970006 82 C s + 339 -3.289050 35 C px 353 3.289050 36 C px + 511 -3.289050 49 C px 525 3.289050 50 C px + 338 3.167749 35 C s 352 -3.167749 36 C s + + Vector 608 Occ=0.000000D+00 E= 1.800290D+00 Symmetry=b3u + MO Center= 2.7D-12, 4.0D-11, 7.7D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.423823 28 N s 598 -3.423823 57 N s + 278 -2.421308 29 C s 292 -2.421308 30 C s + 570 2.421308 55 C s 584 2.421308 56 C s + 308 -2.317754 31 C py 322 2.317754 32 C py + 544 2.317754 53 C py 558 -2.317754 54 C py + + Vector 609 Occ=0.000000D+00 E= 1.804247D+00 Symmetry=ag + MO Center= -4.4D-13, 2.4D-11, 7.0D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.958059 28 N s 598 2.958059 57 N s + 278 -2.868861 29 C s 292 -2.868861 30 C s + 570 -2.868861 55 C s 584 -2.868861 56 C s + 308 -2.618955 31 C py 322 2.618955 32 C py + 544 -2.618955 53 C py 558 2.618955 54 C py + + Vector 610 Occ=0.000000D+00 E= 1.808771D+00 Symmetry=b3u + MO Center= 6.4D-13, -6.0D-11, 2.3D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.268239 11 N s 764 -3.268239 74 N s + 44 -2.649379 7 C py 58 2.649379 8 C py + 808 2.649379 77 C py 822 -2.649379 78 C py + 264 2.287305 28 N s 598 -2.287305 57 N s + 176 -2.146798 20 N s 190 -2.146798 21 N s + + Vector 611 Occ=0.000000D+00 E= 1.810778D+00 Symmetry=ag + MO Center= 1.3D-12, -8.7D-12, -1.6D-13, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.735384 11 N s 764 3.735384 74 N s + 264 3.024536 28 N s 598 3.024536 57 N s + 44 -2.606219 7 C py 58 2.606219 8 C py + 808 -2.606219 77 C py 822 2.606219 78 C py + 308 -2.190292 31 C py 322 2.190292 32 C py + + Vector 612 Occ=0.000000D+00 E= 1.816439D+00 Symmetry=ag + MO Center= 1.3D-08, -5.7D-09, 8.9D-15, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.777425 29 C s 292 2.777425 30 C s + 570 2.777425 55 C s 584 2.777425 56 C s + 424 2.386530 42 C s 438 2.386530 43 C s + 306 -2.343756 31 C s 320 -2.343756 32 C s + 542 -2.343756 53 C s 556 -2.343756 54 C s + + Vector 613 Occ=0.000000D+00 E= 1.828452D+00 Symmetry=b1g + MO Center= -3.2D-14, 1.2D-12, -2.9D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 4.076526 35 C py 354 4.076526 36 C py + 512 -4.076526 49 C py 526 -4.076526 50 C py + 338 3.902290 35 C s 352 -3.902290 36 C s + 510 -3.902290 49 C s 524 3.902290 50 C s + 278 -3.501951 29 C s 292 3.501951 30 C s + + Vector 614 Occ=0.000000D+00 E= 1.831543D+00 Symmetry=b2u + MO Center= 1.5D-11, -6.8D-10, 1.4D-13, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 4.056536 20 N s 190 -4.056536 21 N s + 672 4.056536 64 N s 686 -4.056536 65 N s + 338 2.741717 35 C s 352 -2.741717 36 C s + 510 2.741717 49 C s 524 -2.741717 50 C s + 340 2.375941 35 C py 354 2.375941 36 C py + + Vector 615 Occ=0.000000D+00 E= 1.833563D+00 Symmetry=b3u + MO Center= -8.5D-09, 1.4D-12, 5.4D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.299348 11 N s 764 -3.299348 74 N s + 144 2.864232 16 C s 158 2.864232 17 C s + 704 -2.864232 68 C s 718 -2.864232 69 C s + 204 -2.800667 22 C s 218 -2.800667 23 C s + 644 2.800667 62 C s 658 2.800667 63 C s + + Vector 616 Occ=0.000000D+00 E= 1.839950D+00 Symmetry=b1g + MO Center= -1.7D-11, 4.3D-12, -5.5D-14, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.185736 3 C s 24 -3.185736 4 C s + 838 -3.185736 81 C s 852 3.185736 82 C s + 278 3.134875 29 C s 292 -3.134875 30 C s + 570 -3.134875 55 C s 584 3.134875 56 C s + 340 -3.057820 35 C py 354 -3.057820 36 C py + + Vector 617 Occ=0.000000D+00 E= 1.843424D+00 Symmetry=b2u + MO Center= 9.8D-12, 6.2D-09, 1.5D-14, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 -3.929031 35 C py 354 -3.929031 36 C py + 512 -3.929031 49 C py 526 -3.929031 50 C py + 278 3.584096 29 C s 292 -3.584096 30 C s + 570 3.584096 55 C s 584 -3.584096 56 C s + 308 3.194799 31 C py 322 3.194800 32 C py + + Vector 618 Occ=0.000000D+00 E= 1.844787D+00 Symmetry=ag + MO Center= -1.8D-12, -6.7D-12, 3.9D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.732916 28 N s 598 3.732916 57 N s + 98 -3.072429 11 N s 764 -3.072429 74 N s + 204 2.857828 22 C s 218 2.857828 23 C s + 644 2.857828 62 C s 658 2.857828 63 C s + 144 -2.805961 16 C s 158 -2.805961 17 C s + + Vector 619 Occ=0.000000D+00 E= 1.847112D+00 Symmetry=b3u + MO Center= -8.8D-09, 3.8D-12, -5.7D-14, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.539115 28 N s 598 -2.539115 57 N s + 232 -2.150961 24 C s 246 -2.150961 25 C s + 306 -2.161636 31 C s 320 -2.161636 32 C s + 542 2.161636 53 C s 556 2.161636 54 C s + 616 2.150961 60 C s 630 2.150961 61 C s + + Vector 620 Occ=0.000000D+00 E= 1.850490D+00 Symmetry=ag + MO Center= 7.8D-09, 7.4D-10, 1.4D-12, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.953446 42 C s 438 1.953446 43 C s + 264 1.413171 28 N s 598 1.413171 57 N s + 394 -1.361055 39 C s 408 -1.361055 40 C s + 454 -1.361055 45 C s 468 -1.361055 46 C s + 98 -1.301945 11 N s 764 -1.301945 74 N s + + Vector 621 Occ=0.000000D+00 E= 1.858598D+00 Symmetry=b3u + MO Center= -2.6D-10, -4.3D-10, 1.0D-12, r^2= 2.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.521309 28 N s 598 -1.521309 57 N s + 308 -0.952117 31 C py 322 0.952117 32 C py + 544 0.952117 53 C py 558 -0.952117 54 C py + 117 -0.742775 14 C px 131 -0.742775 15 C px + 733 -0.742775 70 C px 747 -0.742775 71 C px + + Vector 622 Occ=0.000000D+00 E= 1.861106D+00 Symmetry=au + MO Center= 1.2D-08, 1.0D-11, -2.1D-12, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.494264 35 C pz 355 -0.494264 36 C pz + 513 -0.494264 49 C pz 527 0.494264 50 C pz + 309 -0.337041 31 C pz 323 0.337041 32 C pz + 545 0.337041 53 C pz 559 -0.337041 54 C pz + 373 -0.290692 37 N d 1 387 0.290692 38 N d 1 + + Vector 623 Occ=0.000000D+00 E= 1.867018D+00 Symmetry=b2u + MO Center= -7.7D-11, -1.4D-09, 5.7D-13, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.591766 35 C s 352 -3.591766 36 C s + 510 3.591766 49 C s 524 -3.591766 50 C s + 144 3.375226 16 C s 158 -3.375226 17 C s + 704 3.375226 68 C s 718 -3.375226 69 C s + 204 -3.214495 22 C s 218 3.214495 23 C s + + Vector 624 Occ=0.000000D+00 E= 1.874762D+00 Symmetry=b3g + MO Center= -1.1D-08, -2.7D-11, -4.3D-12, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 341 0.586527 35 C pz 355 -0.586527 36 C pz + 513 0.586527 49 C pz 527 -0.586527 50 C pz + 309 -0.414986 31 C pz 323 0.414986 32 C pz + 545 -0.414986 53 C pz 559 0.414986 54 C pz + 373 -0.242766 37 N d 1 387 0.242766 38 N d 1 + + Vector 625 Occ=0.000000D+00 E= 1.880608D+00 Symmetry=b1g + MO Center= -1.2D-12, -1.7D-09, 2.2D-12, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.393969 3 C s 24 -3.393969 4 C s + 838 -3.393969 81 C s 852 3.393969 82 C s + 204 3.371919 22 C s 218 -3.371919 23 C s + 644 -3.371919 62 C s 658 3.371919 63 C s + 395 3.211182 39 C px 409 -3.211182 40 C px + + Vector 626 Occ=0.000000D+00 E= 1.892713D+00 Symmetry=b2u + MO Center= -4.4D-11, 6.4D-10, 1.6D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.530361 42 C s 438 -3.530361 43 C s + 306 -3.152200 31 C s 320 3.152200 32 C s + 396 3.146368 39 C py 410 3.146368 40 C py + 456 3.146368 45 C py 470 3.146368 46 C py + 542 -3.152200 53 C s 556 3.152200 54 C s + + Vector 627 Occ=0.000000D+00 E= 1.892738D+00 Symmetry=ag + MO Center= -3.7D-09, 3.6D-12, -1.3D-13, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.399378 16 C s 158 1.399378 17 C s + 704 1.399378 68 C s 718 1.399378 69 C s + 204 -1.343125 22 C s 218 -1.343125 23 C s + 644 -1.343125 62 C s 658 -1.343125 63 C s + 264 1.157697 28 N s 424 -1.153136 42 C s + + Vector 628 Occ=0.000000D+00 E= 1.893454D+00 Symmetry=b3u + MO Center= 4.1D-09, -3.7D-11, 2.3D-12, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.013179 29 C s 292 3.013179 30 C s + 570 -3.013179 55 C s 584 -3.013179 56 C s + 204 -2.552320 22 C s 218 -2.552320 23 C s + 644 2.552320 62 C s 658 2.552320 63 C s + 366 -2.115071 37 N s 380 -2.115071 38 N s + + Vector 629 Occ=0.000000D+00 E= 1.908620D+00 Symmetry=ag + MO Center= -1.6D-09, 2.8D-12, 5.0D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.092683 29 C s 292 2.092683 30 C s + 570 2.092683 55 C s 584 2.092683 56 C s + 70 1.542165 9 C s 84 1.542165 10 C s + 778 1.542165 75 C s 792 1.542165 76 C s + 264 1.251839 28 N s 598 1.251839 57 N s + + Vector 630 Occ=0.000000D+00 E= 1.910363D+00 Symmetry=b3u + MO Center= -2.9D-09, -1.8D-10, 8.3D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.799726 28 N s 598 -1.799726 57 N s + 70 1.588676 9 C s 84 1.588676 10 C s + 778 -1.588676 75 C s 792 -1.588676 76 C s + 278 1.340810 29 C s 292 1.340810 30 C s + 570 -1.340810 55 C s 584 -1.340810 56 C s + + Vector 631 Occ=0.000000D+00 E= 1.918922D+00 Symmetry=b1g + MO Center= 1.0D-11, 9.3D-10, -9.4D-14, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.011478 39 C py 410 4.011478 40 C py + 456 -4.011478 45 C py 470 -4.011478 46 C py + 366 3.149891 37 N s 380 -3.149891 38 N s + 482 -3.149891 47 N s 496 3.149891 48 N s + 278 2.523985 29 C s 292 -2.523985 30 C s + + Vector 632 Occ=0.000000D+00 E= 1.920665D+00 Symmetry=au + MO Center= -7.1D-10, -6.5D-10, -1.7D-12, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.441302 39 C pz 411 -0.441302 40 C pz + 457 -0.441302 45 C pz 471 0.441302 46 C pz + 431 -0.362313 42 C d 1 445 0.362313 43 C d 1 + 341 0.327733 35 C pz 355 -0.327733 36 C pz + 513 -0.327733 49 C pz 527 0.327733 50 C pz + + Vector 633 Occ=0.000000D+00 E= 1.926286D+00 Symmetry=b3u + MO Center= 5.5D-10, 2.3D-12, -2.3D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.155232 11 N s 764 -2.155232 74 N s + 176 1.496064 20 N s 190 1.496064 21 N s + 672 -1.496064 64 N s 686 -1.496064 65 N s + 233 1.036594 24 C px 247 1.036594 25 C px + 617 1.036594 60 C px 631 1.036594 61 C px + + Vector 634 Occ=0.000000D+00 E= 1.926472D+00 Symmetry=ag + MO Center= 5.6D-10, 8.3D-12, -1.1D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.017199 11 N s 764 2.017199 74 N s + 176 1.413079 20 N s 190 1.413079 21 N s + 672 1.413079 64 N s 686 1.413079 65 N s + 116 -0.958399 14 C s 130 -0.958399 15 C s + 732 -0.958399 70 C s 746 -0.958399 71 C s + + Vector 635 Occ=0.000000D+00 E= 1.927889D+00 Symmetry=b2u + MO Center= 1.4D-11, -6.0D-11, 2.0D-14, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.462883 42 C s 438 -2.462883 43 C s + 396 1.831639 39 C py 410 1.831639 40 C py + 456 1.831639 45 C py 470 1.831639 46 C py + 366 -1.732580 37 N s 380 1.732580 38 N s + 482 -1.732580 47 N s 496 1.732580 48 N s + + Vector 636 Occ=0.000000D+00 E= 1.929593D+00 Symmetry=b1u + MO Center= 8.9D-08, -1.2D-10, -5.0D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.313099 31 C pz 323 0.313099 32 C pz + 545 0.313099 53 C pz 559 0.313099 54 C pz + 281 -0.270349 29 C pz 295 -0.270349 30 C pz + 573 -0.270349 55 C pz 587 -0.270349 56 C pz + 235 0.245872 24 C pz 249 0.245872 25 C pz + + Vector 637 Occ=0.000000D+00 E= 1.933229D+00 Symmetry=b2g + MO Center= -8.9D-08, 6.3D-10, 3.4D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 309 0.308126 31 C pz 323 0.308126 32 C pz + 545 -0.308126 53 C pz 559 -0.308126 54 C pz + 281 -0.272453 29 C pz 295 -0.272453 30 C pz + 573 0.272453 55 C pz 587 0.272453 56 C pz + 235 0.254206 24 C pz 249 0.254206 25 C pz + + Vector 638 Occ=0.000000D+00 E= 1.934219D+00 Symmetry=b1g + MO Center= 1.9D-13, 9.1D-11, -2.8D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.474920 39 C py 410 4.474920 40 C py + 456 -4.474920 45 C py 470 -4.474920 46 C py + 425 -2.776894 42 C px 439 2.776894 43 C px + 338 -2.174036 35 C s 352 2.174036 36 C s + 510 2.174036 49 C s 524 -2.174036 50 C s + + Vector 639 Occ=0.000000D+00 E= 1.939505D+00 Symmetry=b2u + MO Center= -7.3D-14, 6.1D-10, 2.4D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.659758 42 C s 438 -4.659758 43 C s + 366 -3.263898 37 N s 380 3.263898 38 N s + 482 -3.263898 47 N s 496 3.263898 48 N s + 339 3.220080 35 C px 353 -3.220080 36 C px + 511 -3.220080 49 C px 525 3.220080 50 C px + + Vector 640 Occ=0.000000D+00 E= 1.950264D+00 Symmetry=b1g + MO Center= 1.6D-12, 1.4D-09, -3.7D-13, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 5.068737 35 C px 353 -5.068737 36 C px + 511 5.068737 49 C px 525 -5.068737 50 C px + 338 -3.705585 35 C s 352 3.705585 36 C s + 510 3.705585 49 C s 524 -3.705585 50 C s + 366 -3.576526 37 N s 380 3.576526 38 N s + + Vector 641 Occ=0.000000D+00 E= 1.951990D+00 Symmetry=b2u + MO Center= -1.7D-11, 4.1D-10, -2.9D-14, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 -1.437288 20 N py 192 -1.437288 21 N py + 278 -1.434139 29 C s 292 1.434139 30 C s + 570 -1.434139 55 C s 584 1.434139 56 C s + 674 -1.437288 64 N py 688 -1.437288 65 N py + 10 1.372605 3 C s 24 -1.372605 4 C s + + Vector 642 Occ=0.000000D+00 E= 1.952710D+00 Symmetry=b1g + MO Center= 1.3D-12, 6.5D-13, 1.8D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 1.294428 35 C px 353 -1.294428 36 C px + 511 1.294428 49 C px 525 -1.294428 50 C px + 10 1.258739 3 C s 24 -1.258739 4 C s + 838 -1.258739 81 C s 852 1.258739 82 C s + 366 -1.064893 37 N s 380 1.064893 38 N s + + Vector 643 Occ=0.000000D+00 E= 1.962677D+00 Symmetry=ag + MO Center= -7.8D-12, -8.3D-12, 1.4D-13, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.320839 28 N s 598 2.320839 57 N s + 308 -1.854062 31 C py 322 1.854062 32 C py + 366 1.860894 37 N s 380 1.860894 38 N s + 482 1.860894 47 N s 496 1.860894 48 N s + 544 -1.854062 53 C py 558 1.854062 54 C py + + Vector 644 Occ=0.000000D+00 E= 1.966768D+00 Symmetry=b3u + MO Center= 2.5D-10, -4.0D-12, -6.9D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.801073 11 N s 764 -1.801073 74 N s + 264 -1.660035 28 N s 598 1.660035 57 N s + 366 -1.622301 37 N s 380 -1.622301 38 N s + 482 1.622301 47 N s 496 1.622301 48 N s + 117 1.539231 14 C px 131 1.539231 15 C px + + Vector 645 Occ=0.000000D+00 E= 1.970536D+00 Symmetry=b1u + MO Center= 1.7D-07, -1.3D-09, 2.1D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.277465 7 C pz 59 0.277465 8 C pz + 809 0.277465 77 C pz 823 0.277465 78 C pz + 73 -0.272094 9 C pz 87 -0.272094 10 C pz + 781 -0.272094 75 C pz 795 -0.272094 76 C pz + 119 0.259314 14 C pz 133 0.259314 15 C pz + + Vector 646 Occ=0.000000D+00 E= 1.972464D+00 Symmetry=b3g + MO Center= 1.1D-08, 5.6D-10, 7.4D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.559312 39 C pz 411 -0.559312 40 C pz + 457 0.559312 45 C pz 471 -0.559312 46 C pz + 427 -0.432255 42 C pz 441 0.432255 43 C pz + 429 -0.397460 42 C d -1 443 -0.397460 43 C d -1 + 369 -0.224208 37 N pz 383 0.224208 38 N pz + + Vector 647 Occ=0.000000D+00 E= 1.973700D+00 Symmetry=b2g + MO Center= -1.7D-07, -1.1D-09, -1.3D-12, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.278462 7 C pz 59 0.278462 8 C pz + 809 -0.278462 77 C pz 823 -0.278462 78 C pz + 73 -0.267165 9 C pz 87 -0.267165 10 C pz + 781 0.267165 75 C pz 795 0.267165 76 C pz + 119 0.247906 14 C pz 133 0.247906 15 C pz + + Vector 648 Occ=0.000000D+00 E= 1.977253D+00 Symmetry=ag + MO Center= 4.7D-10, 8.8D-13, -8.2D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.546277 28 N s 598 2.546277 57 N s + 98 1.815136 11 N s 764 1.815136 74 N s + 233 -1.685101 24 C px 247 -1.685101 25 C px + 617 1.685101 60 C px 631 1.685101 61 C px + 306 -1.484237 31 C s 320 -1.484237 32 C s + + Vector 649 Occ=0.000000D+00 E= 1.981600D+00 Symmetry=b2u + MO Center= -1.1D-10, -8.7D-11, -6.8D-12, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 8.248916 42 C s 438 -8.248916 43 C s + 394 -6.594769 39 C s 408 6.594769 40 C s + 454 -6.594769 45 C s 468 6.594769 46 C s + 395 -5.297047 39 C px 409 5.297047 40 C px + 455 5.297047 45 C px 469 -5.297047 46 C px + + Vector 650 Occ=0.000000D+00 E= 1.983684D+00 Symmetry=b3u + MO Center= -6.2D-11, 3.4D-11, 5.4D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 3.257612 28 N s 598 -3.257612 57 N s + 308 -1.879890 31 C py 322 1.879890 32 C py + 544 1.879890 53 C py 558 -1.879890 54 C py + 98 1.605039 11 N s 764 -1.605039 74 N s + 233 -1.466365 24 C px 247 -1.466365 25 C px + + Vector 651 Occ=0.000000D+00 E= 1.983914D+00 Symmetry=au + MO Center= -1.1D-08, 1.0D-09, -5.3D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.308452 14 C pz 133 -0.308452 15 C pz + 735 -0.308452 70 C pz 749 0.308452 71 C pz + 77 0.279651 9 C d 1 91 -0.279651 10 C d 1 + 785 0.279651 75 C d 1 799 -0.279651 76 C d 1 + 73 -0.239537 9 C pz 87 0.239537 10 C pz + + Vector 652 Occ=0.000000D+00 E= 1.986828D+00 Symmetry=b3g + MO Center= 3.4D-10, 4.5D-10, 1.7D-11, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 397 0.384839 39 C pz 411 -0.384839 40 C pz + 457 0.384839 45 C pz 471 -0.384839 46 C pz + 427 -0.299474 42 C pz 441 0.299474 43 C pz + 429 -0.278825 42 C d -1 443 -0.278825 43 C d -1 + 119 0.264523 14 C pz 133 -0.264523 15 C pz + + Vector 653 Occ=0.000000D+00 E= 1.988193D+00 Symmetry=b1g + MO Center= -3.7D-13, -1.2D-11, 6.6D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.426215 3 C s 24 -1.426215 4 C s + 838 -1.426215 81 C s 852 1.426215 82 C s + 338 -1.279825 35 C s 352 1.279825 36 C s + 510 1.279825 49 C s 524 -1.279825 50 C s + 366 1.183000 37 N s 380 -1.183000 38 N s + + Vector 654 Occ=0.000000D+00 E= 1.988837D+00 Symmetry=b2u + MO Center= -1.0D-14, 1.9D-11, -6.8D-12, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -7.170409 42 C s 438 7.170409 43 C s + 394 6.911403 39 C s 408 -6.911403 40 C s + 454 6.911403 45 C s 468 -6.911403 46 C s + 426 -4.589687 42 C py 440 -4.589687 43 C py + 395 4.105155 39 C px 409 -4.105155 40 C px + + Vector 655 Occ=0.000000D+00 E= 2.007072D+00 Symmetry=b2u + MO Center= 2.4D-07, 1.4D-09, -4.6D-12, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.479517 39 C s 408 -2.479517 40 C s + 454 2.479518 45 C s 468 -2.479518 46 C s + 424 -2.352117 42 C s 438 2.352117 43 C s + 278 -2.187944 29 C s 292 2.187944 30 C s + 570 -2.187944 55 C s 584 2.187944 56 C s + + Vector 656 Occ=0.000000D+00 E= 2.010385D+00 Symmetry=b1g + MO Center= -2.4D-07, -9.1D-12, 3.7D-14, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.130469 29 C s 292 -2.130469 30 C s + 570 -2.130469 55 C s 584 2.130469 56 C s + 308 1.782073 31 C py 322 1.782073 32 C py + 544 -1.782073 53 C py 558 -1.782073 54 C py + 10 -1.759317 3 C s 24 1.759317 4 C s + + Vector 657 Occ=0.000000D+00 E= 2.032526D+00 Symmetry=b1u + MO Center= 3.1D-08, 8.2D-10, -3.6D-11, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.258745 42 C d -1 443 -0.258745 43 C d -1 + 235 -0.230807 24 C pz 249 -0.230807 25 C pz + 619 -0.230807 60 C pz 633 -0.230807 61 C pz + 285 0.227076 29 C d 1 299 0.227076 30 C d 1 + 577 -0.227076 55 C d 1 591 -0.227076 56 C d 1 + + Vector 658 Occ=0.000000D+00 E= 2.034360D+00 Symmetry=ag + MO Center= 4.7D-08, -1.0D-09, 4.6D-11, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.347704 37 N s 380 1.347704 38 N s + 482 1.347704 47 N s 496 1.347704 48 N s + 264 1.291164 28 N s 598 1.291164 57 N s + 308 -1.157871 31 C py 322 1.157871 32 C py + 544 -1.157871 53 C py 558 1.157871 54 C py + + Vector 659 Occ=0.000000D+00 E= 2.038580D+00 Symmetry=b3u + MO Center= -4.3D-08, -4.1D-13, 4.5D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.721482 11 N s 764 -1.721482 74 N s + 71 1.389146 9 C px 85 1.389146 10 C px + 779 1.389146 75 C px 793 1.389146 76 C px + 117 1.343482 14 C px 131 1.343482 15 C px + 733 1.343482 70 C px 747 1.343482 71 C px + + Vector 660 Occ=0.000000D+00 E= 2.040079D+00 Symmetry=ag + MO Center= 1.9D-11, -1.6D-10, -7.8D-12, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.461289 11 N s 764 1.461289 74 N s + 117 1.368739 14 C px 131 1.368739 15 C px + 733 -1.368739 70 C px 747 -1.368739 71 C px + 71 1.267424 9 C px 85 1.267424 10 C px + 779 -1.267424 75 C px 793 -1.267424 76 C px + + Vector 661 Occ=0.000000D+00 E= 2.040099D+00 Symmetry=b2g + MO Center= -2.1D-08, 1.2D-09, 2.5D-12, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.233575 11 N d 1 771 0.233575 74 N d 1 + 181 0.224249 20 N d -1 195 -0.224249 21 N d -1 + 677 -0.224249 64 N d -1 691 0.224249 65 N d -1 + 235 0.220564 24 C pz 249 0.220564 25 C pz + 285 -0.219663 29 C d 1 299 -0.219663 30 C d 1 + + Vector 662 Occ=0.000000D+00 E= 2.056157D+00 Symmetry=b3u + MO Center= 2.1D-07, -7.1D-10, 2.3D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.600522 11 N s 764 -1.600522 74 N s + 264 -1.430874 28 N s 598 1.430874 57 N s + 42 -1.070086 7 C s 56 -1.070086 8 C s + 806 1.070086 77 C s 820 1.070086 78 C s + 177 -0.798250 20 N px 191 -0.798250 21 N px + + Vector 663 Occ=0.000000D+00 E= 2.057966D+00 Symmetry=ag + MO Center= -1.9D-07, 2.3D-10, -2.0D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.471257 28 N s 598 1.471257 57 N s + 98 -1.187601 11 N s 764 -1.187601 74 N s + 306 -0.888439 31 C s 320 -0.888439 32 C s + 542 -0.888439 53 C s 556 -0.888439 54 C s + 232 -0.772441 24 C s 246 -0.772441 25 C s + + Vector 664 Occ=0.000000D+00 E= 2.058075D+00 Symmetry=b3g + MO Center= -1.4D-11, -4.9D-10, -1.4D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 285 -0.263068 29 C d 1 299 0.263068 30 C d 1 + 577 0.263068 55 C d 1 591 -0.263068 56 C d 1 + 235 0.256779 24 C pz 249 -0.256779 25 C pz + 619 0.256779 60 C pz 633 -0.256779 61 C pz + 209 -0.216734 22 C d -1 223 -0.216734 23 C d -1 + + Vector 665 Occ=0.000000D+00 E= 2.058488D+00 Symmetry=au + MO Center= -6.1D-10, -1.8D-09, 2.0D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 285 -0.264680 29 C d 1 299 0.264680 30 C d 1 + 577 -0.264680 55 C d 1 591 0.264680 56 C d 1 + 235 0.258747 24 C pz 249 -0.258747 25 C pz + 619 -0.258747 60 C pz 633 0.258747 61 C pz + 209 -0.217722 22 C d -1 223 -0.217722 23 C d -1 + + Vector 666 Occ=0.000000D+00 E= 2.058568D+00 Symmetry=b1u + MO Center= -6.4D-09, 4.4D-10, 9.0D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 429 0.376674 42 C d -1 443 -0.376674 43 C d -1 + 427 0.249996 42 C pz 441 0.249996 43 C pz + 271 -0.215080 28 N d 1 605 0.215080 57 N d 1 + 267 0.212132 28 N pz 601 0.212132 57 N pz + 283 0.205002 29 C d -1 297 -0.205002 30 C d -1 + + Vector 667 Occ=0.000000D+00 E= 2.060941D+00 Symmetry=b3u + MO Center= 1.6D-09, 1.8D-11, -2.1D-12, r^2= 5.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 1.087941 20 N s 190 1.087941 21 N s + 233 1.084517 24 C px 247 1.084517 25 C px + 617 1.084517 60 C px 631 1.084517 61 C px + 672 -1.087941 64 N s 686 -1.087941 65 N s + 204 0.982627 22 C s 218 0.982627 23 C s + + Vector 668 Occ=0.000000D+00 E= 2.061023D+00 Symmetry=b2u + MO Center= 3.9D-12, -5.1D-11, -3.5D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.785310 42 C s 438 -4.785310 43 C s + 395 -3.333142 39 C px 409 3.333142 40 C px + 455 3.333142 45 C px 469 -3.333142 46 C px + 394 -3.225940 39 C s 408 3.225940 40 C s + 454 -3.225940 45 C s 468 3.225940 46 C s + + Vector 669 Occ=0.000000D+00 E= 2.064915D+00 Symmetry=b1g + MO Center= 3.6D-10, 4.7D-10, -6.6D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 3.118527 35 C px 353 -3.118527 36 C px + 511 3.118527 49 C px 525 -3.118527 50 C px + 307 2.692087 31 C px 321 -2.692087 32 C px + 543 2.692087 53 C px 557 -2.692087 54 C px + 338 -2.648277 35 C s 352 2.648277 36 C s + + Vector 670 Occ=0.000000D+00 E= 2.072314D+00 Symmetry=ag + MO Center= -2.8D-08, -3.4D-10, -5.5D-14, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.373262 11 N s 764 1.373262 74 N s + 204 1.136828 22 C s 218 1.136828 23 C s + 644 1.136828 62 C s 658 1.136828 63 C s + 42 -1.061291 7 C s 56 -1.061291 8 C s + 806 -1.061291 77 C s 820 -1.061291 78 C s + + Vector 671 Occ=0.000000D+00 E= 2.081102D+00 Symmetry=b2u + MO Center= -6.1D-13, -2.1D-10, -5.3D-13, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 -5.070248 42 C s 438 5.070248 43 C s + 394 4.754174 39 C s 408 -4.754174 40 C s + 454 4.754174 45 C s 468 -4.754174 46 C s + 426 -3.594067 42 C py 440 -3.594067 43 C py + 395 3.360722 39 C px 409 -3.360722 40 C px + + Vector 672 Occ=0.000000D+00 E= 2.091657D+00 Symmetry=ag + MO Center= -4.6D-10, -4.6D-10, -7.4D-14, r^2= 9.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.458502 16 C s 158 1.458502 17 C s + 704 1.458502 68 C s 718 1.458502 69 C s + 118 1.094716 14 C py 132 -1.094716 15 C py + 734 1.094716 70 C py 748 -1.094716 71 C py + 278 1.048104 29 C s 292 1.048104 30 C s + + Vector 673 Occ=0.000000D+00 E= 2.092022D+00 Symmetry=b3u + MO Center= 1.2D-10, -7.1D-12, -5.9D-13, r^2= 9.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 1.450577 16 C s 158 1.450577 17 C s + 704 -1.450577 68 C s 718 -1.450577 69 C s + 118 1.144601 14 C py 132 -1.144601 15 C py + 734 -1.144601 70 C py 748 1.144601 71 C py + 117 -1.037001 14 C px 131 -1.037001 15 C px + + Vector 674 Occ=0.000000D+00 E= 2.097202D+00 Symmetry=b3u + MO Center= 6.9D-08, 5.3D-09, 1.4D-12, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 176 0.718408 20 N s 190 0.718408 21 N s + 672 -0.718408 64 N s 686 -0.718408 65 N s + 204 0.667067 22 C s 218 0.667067 23 C s + 644 -0.667067 62 C s 658 -0.667067 63 C s + 338 -0.627962 35 C s 352 -0.627962 36 C s + + Vector 675 Occ=0.000000D+00 E= 2.099777D+00 Symmetry=b1g + MO Center= -7.9D-10, -5.1D-09, 4.1D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -2.869705 31 C s 320 2.869705 32 C s + 542 2.869705 53 C s 556 -2.869705 54 C s + 278 2.634530 29 C s 292 -2.634530 30 C s + 570 -2.634530 55 C s 584 2.634530 56 C s + 339 -2.554430 35 C px 353 2.554430 36 C px + + Vector 676 Occ=0.000000D+00 E= 2.100658D+00 Symmetry=ag + MO Center= -6.0D-08, -1.0D-10, -1.2D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.272346 35 C s 352 1.272346 36 C s + 510 1.272346 49 C s 524 1.272346 50 C s + 98 0.847402 11 N s 764 0.847402 74 N s + 278 0.800355 29 C s 292 0.800355 30 C s + 570 0.800355 55 C s 584 0.800355 56 C s + + Vector 677 Occ=0.000000D+00 E= 2.104339D+00 Symmetry=b2u + MO Center= -2.2D-11, 1.4D-10, 1.0D-12, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.631125 42 C s 438 -2.631125 43 C s + 306 -2.594894 31 C s 320 2.594894 32 C s + 542 -2.594894 53 C s 556 2.594894 54 C s + 278 2.576115 29 C s 292 -2.576115 30 C s + 570 2.576115 55 C s 584 -2.576115 56 C s + + Vector 678 Occ=0.000000D+00 E= 2.106046D+00 Symmetry=b2g + MO Center= 3.3D-07, 3.9D-09, -3.7D-13, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.220331 11 N d 1 771 0.220331 74 N d 1 + 77 0.219152 9 C d 1 91 0.219152 10 C d 1 + 183 -0.218239 20 N d 1 197 -0.218239 21 N d 1 + 679 -0.218239 64 N d 1 693 -0.218239 65 N d 1 + 785 0.219152 75 C d 1 799 0.219152 76 C d 1 + + Vector 679 Occ=0.000000D+00 E= 2.107771D+00 Symmetry=b1u + MO Center= -3.3D-07, 3.0D-09, 6.6D-13, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 -0.225873 20 N d 1 197 -0.225873 21 N d 1 + 679 0.225873 64 N d 1 693 0.225873 65 N d 1 + 105 0.214096 11 N d 1 771 -0.214096 74 N d 1 + 149 -0.209793 16 C d -1 163 0.209793 17 C d -1 + 709 -0.209793 68 C d -1 723 0.209793 69 C d -1 + + Vector 680 Occ=0.000000D+00 E= 2.110595D+00 Symmetry=b3u + MO Center= -1.4D-12, -9.5D-12, -6.7D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.536082 11 N s 764 -1.536082 74 N s + 264 1.315172 28 N s 598 -1.315172 57 N s + 279 -0.951356 29 C px 293 -0.951356 30 C px + 571 -0.951356 55 C px 585 -0.951356 56 C px + 117 0.886458 14 C px 131 0.886458 15 C px + + Vector 681 Occ=0.000000D+00 E= 2.122790D+00 Symmetry=b3g + MO Center= 2.3D-10, -3.1D-09, 2.4D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.315773 11 N d -1 769 0.315773 74 N d -1 + 17 0.265291 3 C d 1 31 -0.265291 4 C d 1 + 845 -0.265291 81 C d 1 859 0.265291 82 C d 1 + 75 -0.244044 9 C d -1 89 -0.244044 10 C d -1 + 783 -0.244044 75 C d -1 797 -0.244044 76 C d -1 + + Vector 682 Occ=0.000000D+00 E= 2.123025D+00 Symmetry=au + MO Center= -1.6D-11, -3.0D-09, -3.3D-14, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.315951 11 N d -1 769 -0.315951 74 N d -1 + 17 0.265149 3 C d 1 31 -0.265149 4 C d 1 + 845 0.265149 81 C d 1 859 -0.265149 82 C d 1 + 75 -0.243719 9 C d -1 89 -0.243719 10 C d -1 + 783 0.243719 75 C d -1 797 0.243719 76 C d -1 + + Vector 683 Occ=0.000000D+00 E= 2.125961D+00 Symmetry=ag + MO Center= -8.6D-09, -3.5D-11, -3.8D-13, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 1.204933 28 N s 598 1.204933 57 N s + 98 1.173594 11 N s 764 1.173594 74 N s + 424 -1.070807 42 C s 438 -1.070807 43 C s + 117 0.967557 14 C px 131 0.967557 15 C px + 733 -0.967557 70 C px 747 -0.967557 71 C px + + Vector 684 Occ=0.000000D+00 E= 2.142426D+00 Symmetry=b2g + MO Center= 1.8D-09, 8.3D-11, -2.0D-12, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 313 0.290853 31 C d 1 327 0.290853 32 C d 1 + 549 0.290853 53 C d 1 563 0.290853 54 C d 1 + 371 -0.271232 37 N d -1 385 0.271232 38 N d -1 + 487 0.271232 47 N d -1 501 -0.271232 48 N d -1 + 283 -0.235283 29 C d -1 297 0.235283 30 C d -1 + + Vector 685 Occ=0.000000D+00 E= 2.159658D+00 Symmetry=b1g + MO Center= 5.2D-09, 7.4D-09, 2.1D-13, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.450794 39 C py 410 1.450794 40 C py + 456 -1.450794 45 C py 470 -1.450794 46 C py + 340 -1.042814 35 C py 354 -1.042814 36 C py + 512 1.042814 49 C py 526 1.042814 50 C py + 425 -0.952010 42 C px 439 0.952010 43 C px + + Vector 686 Occ=0.000000D+00 E= 2.166310D+00 Symmetry=b3u + MO Center= -8.3D-11, -7.4D-09, 3.6D-13, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.721534 37 N s 380 1.721534 38 N s + 482 -1.721534 47 N s 496 -1.721534 48 N s + 264 1.237286 28 N s 598 -1.237286 57 N s + 338 -1.180258 35 C s 352 -1.180258 36 C s + 510 1.180258 49 C s 524 1.180258 50 C s + + Vector 687 Occ=0.000000D+00 E= 2.173658D+00 Symmetry=b2u + MO Center= -1.7D-08, 6.5D-10, 3.8D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.421602 42 C s 438 -1.421602 43 C s + 395 -1.040331 39 C px 409 1.040331 40 C px + 455 1.040331 45 C px 469 -1.040331 46 C px + 366 -0.869446 37 N s 380 0.869446 38 N s + 482 -0.869446 47 N s 496 0.869446 48 N s + + Vector 688 Occ=0.000000D+00 E= 2.176950D+00 Symmetry=b1g + MO Center= 3.4D-08, 1.3D-09, 3.7D-13, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 1.199993 37 N s 380 -1.199993 38 N s + 482 -1.199993 47 N s 496 1.199993 48 N s + 278 1.091326 29 C s 292 -1.091326 30 C s + 570 -1.091326 55 C s 584 1.091326 56 C s + 306 -1.053441 31 C s 320 1.053441 32 C s + + Vector 689 Occ=0.000000D+00 E= 2.184929D+00 Symmetry=b2u + MO Center= -2.5D-08, 5.6D-10, 1.6D-13, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -1.478633 31 C s 320 1.478633 32 C s + 542 -1.478633 53 C s 556 1.478633 54 C s + 278 1.366883 29 C s 292 -1.366883 30 C s + 570 1.366883 55 C s 584 -1.366883 56 C s + 339 -1.318857 35 C px 353 1.318857 36 C px + + Vector 690 Occ=0.000000D+00 E= 2.185886D+00 Symmetry=b1g + MO Center= 1.5D-09, -5.5D-10, 9.2D-15, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 0.814172 31 C s 320 -0.814172 32 C s + 339 0.816584 35 C px 353 -0.816584 36 C px + 511 0.816584 49 C px 525 -0.816584 50 C px + 542 -0.814172 53 C s 556 0.814172 54 C s + 10 0.797964 3 C s 24 -0.797964 4 C s + + Vector 691 Occ=0.000000D+00 E= 2.187119D+00 Symmetry=b3u + MO Center= 4.5D-08, -2.6D-09, 4.2D-13, r^2= 8.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 1.033576 24 C px 247 1.033576 25 C px + 617 1.033576 60 C px 631 1.033576 61 C px + 176 0.834193 20 N s 190 0.834193 21 N s + 672 -0.834193 64 N s 686 -0.834193 65 N s + 178 -0.634925 20 N py 192 0.634925 21 N py + + Vector 692 Occ=0.000000D+00 E= 2.190650D+00 Symmetry=ag + MO Center= -4.7D-08, -2.5D-09, -1.7D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 0.956599 24 C px 247 0.956599 25 C px + 617 -0.956599 60 C px 631 -0.956599 61 C px + 176 0.929017 20 N s 190 0.929017 21 N s + 672 0.929017 64 N s 686 0.929017 65 N s + 178 -0.702275 20 N py 192 0.702275 21 N py + + Vector 693 Occ=0.000000D+00 E= 2.192088D+00 Symmetry=b3g + MO Center= 5.1D-08, -1.8D-10, -3.8D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.262846 28 N d -1 603 0.262846 57 N d -1 + 283 -0.234728 29 C d -1 297 -0.234728 30 C d -1 + 575 -0.234728 55 C d -1 589 -0.234728 56 C d -1 + 345 -0.185446 35 C d 1 359 0.185446 36 C d 1 + 429 -0.184714 42 C d -1 443 -0.184714 43 C d -1 + + Vector 694 Occ=0.000000D+00 E= 2.195792D+00 Symmetry=au + MO Center= -5.1D-08, -4.2D-10, -2.6D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.285850 28 N d -1 603 -0.285850 57 N d -1 + 343 0.238771 35 C d -1 357 0.238771 36 C d -1 + 515 -0.238771 49 C d -1 529 -0.238771 50 C d -1 + 283 -0.219323 29 C d -1 297 -0.219323 30 C d -1 + 575 0.219323 55 C d -1 589 0.219323 56 C d -1 + + Vector 695 Occ=0.000000D+00 E= 2.196907D+00 Symmetry=b1u + MO Center= -7.1D-10, -4.5D-10, 1.4D-12, r^2= 2.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 313 0.335796 31 C d 1 327 0.335796 32 C d 1 + 549 -0.335796 53 C d 1 563 -0.335796 54 C d 1 + 429 0.224296 42 C d -1 443 -0.224296 43 C d -1 + 373 -0.174768 37 N d 1 387 -0.174768 38 N d 1 + 489 0.174768 47 N d 1 503 0.174768 48 N d 1 + + Vector 696 Occ=0.000000D+00 E= 2.224891D+00 Symmetry=b1g + MO Center= -7.4D-11, 2.1D-09, 2.0D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 178 1.361001 20 N py 192 1.361001 21 N py + 233 -1.354436 24 C px 247 1.354436 25 C px + 617 -1.354436 60 C px 631 1.354436 61 C px + 674 -1.361001 64 N py 688 -1.361001 65 N py + 176 -0.985693 20 N s 190 0.985693 21 N s + + Vector 697 Occ=0.000000D+00 E= 2.224895D+00 Symmetry=b2u + MO Center= -9.2D-10, 2.5D-09, 2.2D-12, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 233 -1.370480 24 C px 247 1.370480 25 C px + 617 1.370480 60 C px 631 -1.370480 61 C px + 178 1.351952 20 N py 192 1.351952 21 N py + 674 1.351952 64 N py 688 1.351952 65 N py + 176 -0.972064 20 N s 190 0.972064 21 N s + + Vector 698 Occ=0.000000D+00 E= 2.234024D+00 Symmetry=b3u + MO Center= 2.4D-07, -1.9D-09, 3.6D-13, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.803938 14 C px 131 0.803938 15 C px + 733 0.803938 70 C px 747 0.803938 71 C px + 339 -0.688108 35 C px 353 -0.688108 36 C px + 511 -0.688108 49 C px 525 -0.688108 50 C px + 232 0.648839 24 C s 246 0.648839 25 C s + + Vector 699 Occ=0.000000D+00 E= 2.237083D+00 Symmetry=ag + MO Center= -2.4D-07, -5.3D-10, 8.9D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.164367 42 C s 438 2.164367 43 C s + 306 -0.995857 31 C s 320 -0.995857 32 C s + 542 -0.995857 53 C s 556 -0.995857 54 C s + 264 -0.962122 28 N s 598 -0.962122 57 N s + 307 -0.945354 31 C px 321 -0.945354 32 C px + + Vector 700 Occ=0.000000D+00 E= 2.264975D+00 Symmetry=b2g + MO Center= 4.0D-08, -1.6D-08, 1.1D-12, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.267283 14 C d -1 135 -0.267283 15 C d -1 + 737 -0.267283 70 C d -1 751 0.267283 71 C d -1 + 49 0.247970 7 C d 1 63 0.247970 8 C d 1 + 813 0.247970 77 C d 1 827 0.247970 78 C d 1 + 237 0.232689 24 C d -1 251 -0.232689 25 C d -1 + + Vector 701 Occ=0.000000D+00 E= 2.266629D+00 Symmetry=au + MO Center= 3.3D-08, 1.5D-08, 7.6D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 343 0.284288 35 C d -1 357 0.284288 36 C d -1 + 515 -0.284288 49 C d -1 529 -0.284288 50 C d -1 + 237 0.226491 24 C d -1 251 0.226491 25 C d -1 + 621 -0.226491 60 C d -1 635 -0.226491 61 C d -1 + 121 0.210946 14 C d -1 135 0.210946 15 C d -1 + + Vector 702 Occ=0.000000D+00 E= 2.268959D+00 Symmetry=b2u + MO Center= 9.8D-10, -1.6D-10, -9.4D-14, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.601978 29 C s 292 -2.601978 30 C s + 570 2.601978 55 C s 584 -2.601978 56 C s + 306 -2.236175 31 C s 320 2.236175 32 C s + 542 -2.236175 53 C s 556 2.236175 54 C s + 340 -1.284569 35 C py 354 -1.284569 36 C py + + Vector 703 Occ=0.000000D+00 E= 2.273594D+00 Symmetry=b1g + MO Center= 2.0D-10, 1.9D-09, -1.7D-12, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.235845 29 C s 292 -2.235845 30 C s + 570 -2.235845 55 C s 584 2.235845 56 C s + 306 -1.875320 31 C s 320 1.875320 32 C s + 542 1.875320 53 C s 556 -1.875320 54 C s + 44 1.091276 7 C py 58 1.091276 8 C py + + Vector 704 Occ=0.000000D+00 E= 2.274208D+00 Symmetry=b1u + MO Center= -3.9D-08, -7.7D-09, 5.0D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.280543 7 C d 1 63 0.280543 8 C d 1 + 813 -0.280543 77 C d 1 827 -0.280543 78 C d 1 + 121 0.256117 14 C d -1 135 -0.256117 15 C d -1 + 737 0.256117 70 C d -1 751 -0.256117 71 C d -1 + 237 0.193456 24 C d -1 251 -0.193456 25 C d -1 + + Vector 705 Occ=0.000000D+00 E= 2.277683D+00 Symmetry=b3g + MO Center= -3.2D-08, 7.5D-09, -1.2D-12, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.247630 14 C d -1 135 0.247630 15 C d -1 + 237 0.248449 24 C d -1 251 0.248449 25 C d -1 + 621 0.248449 60 C d -1 635 0.248449 61 C d -1 + 737 0.247630 70 C d -1 751 0.247630 71 C d -1 + 343 0.236859 35 C d -1 357 0.236859 36 C d -1 + + Vector 706 Occ=0.000000D+00 E= 2.283221D+00 Symmetry=b3u + MO Center= 1.1D-09, -2.2D-10, -1.8D-13, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.700811 31 C s 320 1.700811 32 C s + 542 -1.700811 53 C s 556 -1.700811 54 C s + 339 0.892686 35 C px 353 0.892686 36 C px + 511 0.892686 49 C px 525 0.892686 50 C px + 278 -0.813026 29 C s 292 -0.813026 30 C s + + Vector 707 Occ=0.000000D+00 E= 2.301744D+00 Symmetry=b3g + MO Center= 1.4D-08, -7.1D-11, 2.5D-14, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 0.389046 39 C d -1 413 0.389046 40 C d -1 + 459 0.389046 45 C d -1 473 0.389046 46 C d -1 + 343 0.294748 35 C d -1 357 0.294748 36 C d -1 + 515 0.294748 49 C d -1 529 0.294748 50 C d -1 + 269 0.153318 28 N d -1 603 0.153318 57 N d -1 + + Vector 708 Occ=0.000000D+00 E= 2.304533D+00 Symmetry=ag + MO Center= -6.5D-10, -1.6D-10, 4.5D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.792441 42 C s 438 1.792441 43 C s + 70 1.365586 9 C s 84 1.365586 10 C s + 778 1.365586 75 C s 792 1.365586 76 C s + 306 -1.153804 31 C s 320 -1.153804 32 C s + 542 -1.153804 53 C s 556 -1.153804 54 C s + + Vector 709 Occ=0.000000D+00 E= 2.306018D+00 Symmetry=b3u + MO Center= -3.5D-10, -6.7D-10, 6.4D-15, r^2= 8.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.106733 9 C s 84 2.106733 10 C s + 778 -2.106733 75 C s 792 -2.106733 76 C s + 233 1.616313 24 C px 247 1.616313 25 C px + 617 1.616313 60 C px 631 1.616313 61 C px + 278 -1.565850 29 C s 292 -1.565850 30 C s + + Vector 710 Occ=0.000000D+00 E= 2.311844D+00 Symmetry=au + MO Center= -8.8D-09, -9.8D-10, -6.7D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.233927 20 N d 1 197 -0.233927 21 N d 1 + 679 0.233927 64 N d 1 693 -0.233927 65 N d 1 + 121 -0.205396 14 C d -1 135 -0.205396 15 C d -1 + 737 0.205396 70 C d -1 751 0.205396 71 C d -1 + 211 0.190092 22 C d 1 225 -0.190092 23 C d 1 + + Vector 711 Occ=0.000000D+00 E= 2.312881D+00 Symmetry=ag + MO Center= -3.7D-10, -5.6D-10, 1.9D-13, r^2= 5.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.508886 29 C s 292 2.508886 30 C s + 570 2.508886 55 C s 584 2.508886 56 C s + 70 -2.272801 9 C s 84 -2.272801 10 C s + 778 -2.272801 75 C s 792 -2.272801 76 C s + 306 -1.767430 31 C s 320 -1.767430 32 C s + + Vector 712 Occ=0.000000D+00 E= 2.317490D+00 Symmetry=b2g + MO Center= 7.4D-09, 3.9D-11, -1.9D-12, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.323264 42 C d 1 445 0.323264 43 C d 1 + 49 0.259179 7 C d 1 63 0.259179 8 C d 1 + 813 0.259179 77 C d 1 827 0.259179 78 C d 1 + 313 0.222660 31 C d 1 327 0.222660 32 C d 1 + 549 0.222660 53 C d 1 563 0.222660 54 C d 1 + + Vector 713 Occ=0.000000D+00 E= 2.324353D+00 Symmetry=b3u + MO Center= 2.0D-10, 8.4D-10, 3.7D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.389668 29 C s 292 2.389668 30 C s + 570 -2.389668 55 C s 584 -2.389668 56 C s + 70 -1.944113 9 C s 84 -1.944113 10 C s + 778 1.944113 75 C s 792 1.944113 76 C s + 117 -1.418559 14 C px 131 -1.418559 15 C px + + Vector 714 Occ=0.000000D+00 E= 2.332604D+00 Symmetry=b3g + MO Center= 3.4D-09, -4.4D-09, -1.4D-12, r^2= 6.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.259847 20 N d 1 197 -0.259847 21 N d 1 + 679 -0.259847 64 N d 1 693 0.259847 65 N d 1 + 399 -0.247406 39 C d -1 413 -0.247406 40 C d -1 + 459 -0.247406 45 C d -1 473 -0.247406 46 C d -1 + 151 0.240538 16 C d 1 165 -0.240538 17 C d 1 + + Vector 715 Occ=0.000000D+00 E= 2.335588D+00 Symmetry=b1u + MO Center= 9.6D-08, 1.6D-10, -1.3D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.350253 7 C d 1 63 0.350253 8 C d 1 + 813 -0.350253 77 C d 1 827 -0.350253 78 C d 1 + 105 0.247226 11 N d 1 771 -0.247226 74 N d 1 + 237 -0.215902 24 C d -1 251 0.215902 25 C d -1 + 621 -0.215902 60 C d -1 635 0.215902 61 C d -1 + + Vector 716 Occ=0.000000D+00 E= 2.335876D+00 Symmetry=ag + MO Center= 9.5D-11, 2.8D-10, -1.1D-13, r^2= 4.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.474488 29 C s 292 1.474488 30 C s + 570 1.474488 55 C s 584 1.474488 56 C s + 308 1.180006 31 C py 322 -1.180006 32 C py + 544 1.180006 53 C py 558 -1.180006 54 C py + 264 -1.124275 28 N s 598 -1.124275 57 N s + + Vector 717 Occ=0.000000D+00 E= 2.339481D+00 Symmetry=b2g + MO Center= 6.5D-09, 8.2D-10, -4.2D-13, r^2= 6.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.227821 16 C d 1 165 0.227821 17 C d 1 + 711 0.227821 68 C d 1 725 0.227821 69 C d 1 + 271 0.219256 28 N d 1 605 0.219256 57 N d 1 + 49 -0.201344 7 C d 1 63 -0.201344 8 C d 1 + 813 -0.201344 77 C d 1 827 -0.201344 78 C d 1 + + Vector 718 Occ=0.000000D+00 E= 2.341454D+00 Symmetry=b1u + MO Center= 4.6D-08, 5.0D-09, -7.1D-13, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.314546 22 C d 1 225 0.314546 23 C d 1 + 651 -0.314546 62 C d 1 665 -0.314546 63 C d 1 + 151 0.307350 16 C d 1 165 0.307350 17 C d 1 + 711 -0.307350 68 C d 1 725 -0.307350 69 C d 1 + 183 0.282765 20 N d 1 197 0.282765 21 N d 1 + + Vector 719 Occ=0.000000D+00 E= 2.342883D+00 Symmetry=b2g + MO Center= -1.6D-07, 3.9D-10, -1.7D-12, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 0.265678 22 C d 1 225 0.265678 23 C d 1 + 651 0.265678 62 C d 1 665 0.265678 63 C d 1 + 105 0.226453 11 N d 1 771 0.226453 74 N d 1 + 151 0.220029 16 C d 1 165 0.220029 17 C d 1 + 711 0.220029 68 C d 1 725 0.220029 69 C d 1 + + Vector 720 Occ=0.000000D+00 E= 2.343948D+00 Symmetry=b2u + MO Center= -7.8D-12, 9.8D-12, 7.7D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.365967 9 C s 84 -2.365967 10 C s + 278 -2.360649 29 C s 292 2.360649 30 C s + 570 -2.360649 55 C s 584 2.360649 56 C s + 778 2.365967 75 C s 792 -2.365967 76 C s + 117 1.341347 14 C px 131 -1.341347 15 C px + + Vector 721 Occ=0.000000D+00 E= 2.344134D+00 Symmetry=b1g + MO Center= 7.4D-11, 6.7D-11, 1.5D-13, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -2.668733 29 C s 292 2.668733 30 C s + 570 2.668733 55 C s 584 -2.668733 56 C s + 70 2.431492 9 C s 84 -2.431492 10 C s + 778 -2.431492 75 C s 792 2.431492 76 C s + 233 1.392694 24 C px 247 -1.392694 25 C px + + Vector 722 Occ=0.000000D+00 E= 2.355637D+00 Symmetry=b2u + MO Center= -2.8D-11, 6.0D-11, -4.0D-13, r^2= 7.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.306697 9 C s 84 -3.306697 10 C s + 778 3.306697 75 C s 792 -3.306697 76 C s + 44 2.235984 7 C py 58 2.235984 8 C py + 808 2.235984 77 C py 822 2.235984 78 C py + 72 1.332036 9 C py 86 1.332036 10 C py + + Vector 723 Occ=0.000000D+00 E= 2.357172D+00 Symmetry=b1g + MO Center= -2.2D-10, -2.0D-10, -3.0D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.338626 9 C s 84 -3.338626 10 C s + 778 -3.338626 75 C s 792 3.338626 76 C s + 44 2.216383 7 C py 58 2.216383 8 C py + 808 -2.216383 77 C py 822 -2.216383 78 C py + 339 1.388711 35 C px 353 -1.388711 36 C px + + Vector 724 Occ=0.000000D+00 E= 2.357815D+00 Symmetry=au + MO Center= 9.8D-10, -2.8D-10, 5.5D-14, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.249153 16 C d 1 165 -0.249153 17 C d 1 + 711 0.249153 68 C d 1 725 -0.249153 69 C d 1 + 103 -0.215314 11 N d -1 769 0.215314 74 N d -1 + 211 0.189458 22 C d 1 225 -0.189458 23 C d 1 + 651 0.189458 62 C d 1 665 -0.189458 63 C d 1 + + Vector 725 Occ=0.000000D+00 E= 2.369292D+00 Symmetry=ag + MO Center= 9.4D-10, -2.7D-11, 1.5D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.683787 9 C s 84 1.683787 10 C s + 778 1.683787 75 C s 792 1.683787 76 C s + 278 1.663874 29 C s 292 1.663874 30 C s + 570 1.663874 55 C s 584 1.663874 56 C s + 71 1.173298 9 C px 85 1.173298 10 C px + + Vector 726 Occ=0.000000D+00 E= 2.369518D+00 Symmetry=b3u + MO Center= 4.9D-10, -1.6D-10, 2.1D-13, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.679589 9 C s 84 1.679589 10 C s + 278 1.677349 29 C s 292 1.677349 30 C s + 570 -1.677349 55 C s 584 -1.677349 56 C s + 778 -1.679589 75 C s 792 -1.679589 76 C s + 71 1.171350 9 C px 85 1.171350 10 C px + + Vector 727 Occ=0.000000D+00 E= 2.377000D+00 Symmetry=b3g + MO Center= 1.0D-07, -3.9D-11, -5.4D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.403652 3 C d -1 29 0.403652 4 C d -1 + 843 0.403652 81 C d -1 857 0.403652 82 C d -1 + 103 0.338125 11 N d -1 769 0.338125 74 N d -1 + 47 0.209768 7 C d -1 61 0.209768 8 C d -1 + 811 0.209768 77 C d -1 825 0.209768 78 C d -1 + + Vector 728 Occ=0.000000D+00 E= 2.380696D+00 Symmetry=au + MO Center= -1.0D-07, -1.8D-10, -3.1D-13, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.384202 3 C d -1 29 0.384202 4 C d -1 + 843 -0.384202 81 C d -1 857 -0.384202 82 C d -1 + 103 0.297896 11 N d -1 769 -0.297896 74 N d -1 + 211 0.228701 22 C d 1 225 -0.228701 23 C d 1 + 651 0.228701 62 C d 1 665 -0.228701 63 C d 1 + + Vector 729 Occ=0.000000D+00 E= 2.384325D+00 Symmetry=b3u + MO Center= 1.0D-10, 5.4D-11, 1.4D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.030462 9 C s 84 2.030462 10 C s + 778 -2.030462 75 C s 792 -2.030462 76 C s + 278 1.443332 29 C s 292 1.443332 30 C s + 570 -1.443332 55 C s 584 -1.443332 56 C s + 44 1.127894 7 C py 58 -1.127894 8 C py + + Vector 730 Occ=0.000000D+00 E= 2.384513D+00 Symmetry=ag + MO Center= 1.6D-10, -3.7D-11, 1.1D-12, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.027331 9 C s 84 2.027331 10 C s + 778 2.027331 75 C s 792 2.027331 76 C s + 278 1.423592 29 C s 292 1.423592 30 C s + 570 1.423592 55 C s 584 1.423592 56 C s + 144 -1.138148 16 C s 158 -1.138148 17 C s + + Vector 731 Occ=0.000000D+00 E= 2.389082D+00 Symmetry=b2g + MO Center= 5.1D-09, 3.4D-10, -5.8D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 0.418612 37 N d 1 387 0.418612 38 N d 1 + 489 0.418612 47 N d 1 503 0.418612 48 N d 1 + 401 0.302846 39 C d 1 415 0.302846 40 C d 1 + 461 0.302846 45 C d 1 475 0.302846 46 C d 1 + 431 0.239322 42 C d 1 445 0.239322 43 C d 1 + + Vector 732 Occ=0.000000D+00 E= 2.394187D+00 Symmetry=b2u + MO Center= 5.7D-10, -6.1D-11, -1.1D-13, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.763792 29 C s 292 -3.763792 30 C s + 570 3.763792 55 C s 584 -3.763792 56 C s + 307 2.286504 31 C px 321 -2.286504 32 C px + 543 -2.286504 53 C px 557 2.286504 54 C px + 424 1.975354 42 C s 438 -1.975354 43 C s + + Vector 733 Occ=0.000000D+00 E= 2.395020D+00 Symmetry=b3g + MO Center= -9.9D-09, -2.8D-09, 1.7D-13, r^2= 4.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 0.261474 16 C d 1 165 -0.261474 17 C d 1 + 711 -0.261474 68 C d 1 725 0.261474 69 C d 1 + 211 0.224693 22 C d 1 225 -0.224693 23 C d 1 + 651 -0.224693 62 C d 1 665 0.224693 63 C d 1 + 311 -0.218842 31 C d -1 325 -0.218842 32 C d -1 + + Vector 734 Occ=0.000000D+00 E= 2.402443D+00 Symmetry=b1g + MO Center= -4.9D-11, 8.8D-11, 5.5D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.750844 29 C s 292 -2.750844 30 C s + 570 -2.750844 55 C s 584 2.750844 56 C s + 307 1.708088 31 C px 321 -1.708088 32 C px + 543 1.708088 53 C px 557 -1.708088 54 C px + 308 1.309822 31 C py 322 1.309822 32 C py + + Vector 735 Occ=0.000000D+00 E= 2.403735D+00 Symmetry=b2u + MO Center= 1.6D-10, -4.0D-11, 4.7D-13, r^2= 9.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.325380 9 C s 84 -2.325380 10 C s + 778 2.325380 75 C s 792 -2.325380 76 C s + 44 1.307224 7 C py 58 1.307224 8 C py + 808 1.307224 77 C py 822 1.307224 78 C py + 117 1.263659 14 C px 131 -1.263659 15 C px + + Vector 736 Occ=0.000000D+00 E= 2.406680D+00 Symmetry=b1g + MO Center= 7.6D-10, -8.1D-11, 6.2D-13, r^2= 6.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.198561 9 C s 84 -3.198561 10 C s + 778 -3.198561 75 C s 792 3.198561 76 C s + 278 2.670326 29 C s 292 -2.670326 30 C s + 570 -2.670326 55 C s 584 2.670326 56 C s + 307 1.924295 31 C px 321 -1.924295 32 C px + + Vector 737 Occ=0.000000D+00 E= 2.408531D+00 Symmetry=b1u + MO Center= -1.2D-09, 2.6D-09, 2.6D-13, r^2= 3.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 271 0.307248 28 N d 1 605 -0.307248 57 N d 1 + 373 0.260756 37 N d 1 387 0.260756 38 N d 1 + 489 -0.260756 47 N d 1 503 -0.260756 48 N d 1 + 345 0.255379 35 C d 1 359 0.255379 36 C d 1 + 517 -0.255379 49 C d 1 531 -0.255379 50 C d 1 + + Vector 738 Occ=0.000000D+00 E= 2.428211D+00 Symmetry=b2u + MO Center= 5.3D-11, 1.2D-11, -1.9D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.697494 9 C s 84 -3.697494 10 C s + 778 3.697494 75 C s 792 -3.697494 76 C s + 424 -2.998542 42 C s 438 2.998542 43 C s + 10 -2.272456 3 C s 24 2.272456 4 C s + 838 -2.272456 81 C s 852 2.272456 82 C s + + Vector 739 Occ=0.000000D+00 E= 2.436802D+00 Symmetry=ag + MO Center= 1.9D-11, 1.2D-10, 3.2D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.847228 29 C s 292 2.847228 30 C s + 570 2.847228 55 C s 584 2.847228 56 C s + 70 -2.234618 9 C s 84 -2.234618 10 C s + 778 -2.234618 75 C s 792 -2.234618 76 C s + 204 -1.860443 22 C s 218 -1.860443 23 C s + + Vector 740 Occ=0.000000D+00 E= 2.437559D+00 Symmetry=b3u + MO Center= 9.3D-11, -1.8D-11, 7.0D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.872233 29 C s 292 2.872233 30 C s + 570 -2.872233 55 C s 584 -2.872233 56 C s + 70 -2.194921 9 C s 84 -2.194921 10 C s + 778 2.194921 75 C s 792 2.194921 76 C s + 204 -1.843100 22 C s 218 -1.843100 23 C s + + Vector 741 Occ=0.000000D+00 E= 2.441158D+00 Symmetry=b1g + MO Center= 3.6D-11, 6.9D-11, 7.2D-13, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.369237 9 C s 84 -3.369237 10 C s + 778 -3.369237 75 C s 792 3.369237 76 C s + 10 -2.034980 3 C s 24 2.034980 4 C s + 838 2.034980 81 C s 852 -2.034980 82 C s + 306 -2.010955 31 C s 320 2.010955 32 C s + + Vector 742 Occ=0.000000D+00 E= 2.445655D+00 Symmetry=b2g + MO Center= 8.5D-09, 4.0D-10, 2.0D-12, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.426521 42 C d 1 445 0.426521 43 C d 1 + 401 0.264572 39 C d 1 415 0.264572 40 C d 1 + 461 0.264572 45 C d 1 475 0.264572 46 C d 1 + 271 -0.246807 28 N d 1 605 -0.246807 57 N d 1 + 311 -0.195245 31 C d -1 325 0.195245 32 C d -1 + + Vector 743 Occ=0.000000D+00 E= 2.447403D+00 Symmetry=b1u + MO Center= -1.3D-08, 9.3D-12, 5.1D-13, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 401 0.406704 39 C d 1 415 0.406704 40 C d 1 + 461 -0.406704 45 C d 1 475 -0.406704 46 C d 1 + 373 0.326402 37 N d 1 387 0.326402 38 N d 1 + 489 -0.326402 47 N d 1 503 -0.326402 48 N d 1 + 429 0.305221 42 C d -1 443 -0.305221 43 C d -1 + + Vector 744 Occ=0.000000D+00 E= 2.467744D+00 Symmetry=au + MO Center= 2.0D-08, -2.3D-10, -6.2D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.346783 28 N d -1 603 -0.346783 57 N d -1 + 239 0.218430 24 C d 1 253 -0.218430 25 C d 1 + 623 0.218430 60 C d 1 637 -0.218430 61 C d 1 + 311 0.182060 31 C d -1 325 0.182060 32 C d -1 + 547 -0.182060 53 C d -1 561 -0.182060 54 C d -1 + + Vector 745 Occ=0.000000D+00 E= 2.473825D+00 Symmetry=b2u + MO Center= 5.0D-11, 3.3D-11, 2.1D-12, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.513270 42 C s 438 -5.513270 43 C s + 396 3.489161 39 C py 410 3.489161 40 C py + 456 3.489161 45 C py 470 3.489161 46 C py + 306 -2.560695 31 C s 320 2.560695 32 C s + 542 -2.560695 53 C s 556 2.560695 54 C s + + Vector 746 Occ=0.000000D+00 E= 2.476076D+00 Symmetry=b3u + MO Center= 8.3D-11, 2.1D-11, -1.0D-12, r^2= 3.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.867469 31 C s 320 1.867469 32 C s + 542 -1.867469 53 C s 556 -1.867469 54 C s + 204 1.295231 22 C s 218 1.295231 23 C s + 644 -1.295231 62 C s 658 -1.295231 63 C s + 338 -1.211311 35 C s 352 -1.211311 36 C s + + Vector 747 Occ=0.000000D+00 E= 2.477189D+00 Symmetry=b3g + MO Center= 1.4D-07, -2.7D-09, 1.7D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.358429 3 C d -1 29 0.358429 4 C d -1 + 843 0.358429 81 C d -1 857 0.358429 82 C d -1 + 123 0.215189 14 C d 1 137 -0.215189 15 C d 1 + 739 -0.215189 70 C d 1 753 0.215189 71 C d 1 + 47 -0.212902 7 C d -1 61 -0.212902 8 C d -1 + + Vector 748 Occ=0.000000D+00 E= 2.479129D+00 Symmetry=ag + MO Center= 4.5D-11, -4.0D-11, -3.4D-13, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.597320 31 C s 320 1.597320 32 C s + 542 1.597320 53 C s 556 1.597320 54 C s + 424 1.390564 42 C s 438 1.390564 43 C s + 204 1.139970 22 C s 218 1.139970 23 C s + 644 1.139970 62 C s 658 1.139970 63 C s + + Vector 749 Occ=0.000000D+00 E= 2.479617D+00 Symmetry=au + MO Center= -1.6D-07, -3.5D-11, 5.6D-15, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.328476 3 C d -1 29 0.328476 4 C d -1 + 843 -0.328476 81 C d -1 857 -0.328476 82 C d -1 + 47 -0.213532 7 C d -1 61 -0.213532 8 C d -1 + 811 0.213532 77 C d -1 825 0.213532 78 C d -1 + 17 -0.194818 3 C d 1 31 0.194818 4 C d 1 + + Vector 750 Occ=0.000000D+00 E= 2.493447D+00 Symmetry=b1u + MO Center= 2.1D-07, 3.3D-09, -4.9D-14, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.298521 14 C d 1 137 0.298521 15 C d 1 + 739 -0.298521 70 C d 1 753 -0.298521 71 C d 1 + 105 0.288639 11 N d 1 771 -0.288639 74 N d 1 + 47 -0.251978 7 C d -1 61 0.251978 8 C d -1 + 811 -0.251978 77 C d -1 825 0.251978 78 C d -1 + + Vector 751 Occ=0.000000D+00 E= 2.495355D+00 Symmetry=b2g + MO Center= -2.1D-07, 6.4D-10, 1.9D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.303608 14 C d 1 137 0.303608 15 C d 1 + 739 0.303608 70 C d 1 753 0.303608 71 C d 1 + 105 0.295242 11 N d 1 771 0.295242 74 N d 1 + 47 -0.257884 7 C d -1 61 0.257884 8 C d -1 + 811 0.257884 77 C d -1 825 -0.257884 78 C d -1 + + Vector 752 Occ=0.000000D+00 E= 2.495993D+00 Symmetry=b2u + MO Center= 2.8D-11, -7.8D-11, 3.6D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.130826 9 C s 84 -4.130826 10 C s + 278 -4.135511 29 C s 292 4.135511 30 C s + 570 -4.135511 55 C s 584 4.135511 56 C s + 778 4.130826 75 C s 792 -4.130826 76 C s + 424 2.742929 42 C s 438 -2.742929 43 C s + + Vector 753 Occ=0.000000D+00 E= 2.501126D+00 Symmetry=b3g + MO Center= -3.9D-09, -2.0D-10, -9.6D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 269 0.362614 28 N d -1 603 0.362614 57 N d -1 + 239 0.242633 24 C d 1 253 -0.242633 25 C d 1 + 623 -0.242633 60 C d 1 637 0.242633 61 C d 1 + 313 0.222913 31 C d 1 327 -0.222913 32 C d 1 + 549 -0.222913 53 C d 1 563 0.222913 54 C d 1 + + Vector 754 Occ=0.000000D+00 E= 2.501875D+00 Symmetry=b1g + MO Center= 8.4D-12, -2.4D-10, 1.3D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -3.998939 29 C s 292 3.998939 30 C s + 570 3.998939 55 C s 584 -3.998939 56 C s + 70 3.928338 9 C s 84 -3.928338 10 C s + 778 -3.928338 75 C s 792 3.928338 76 C s + 204 2.823222 22 C s 218 -2.823222 23 C s + + Vector 755 Occ=0.000000D+00 E= 2.526969D+00 Symmetry=ag + MO Center= 2.3D-10, -3.6D-11, -1.2D-12, r^2= 9.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -0.937309 16 C s 158 -0.937309 17 C s + 704 -0.937309 68 C s 718 -0.937309 69 C s + 10 0.884131 3 C s 24 0.884131 4 C s + 838 0.884131 81 C s 852 0.884131 82 C s + 44 -0.879124 7 C py 58 0.879124 8 C py + + Vector 756 Occ=0.000000D+00 E= 2.528191D+00 Symmetry=b3u + MO Center= 2.1D-10, -4.4D-11, -1.3D-12, r^2= 1.0D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.039724 16 C s 158 -1.039724 17 C s + 704 1.039724 68 C s 718 1.039724 69 C s + 10 0.971024 3 C s 24 0.971024 4 C s + 838 -0.971024 81 C s 852 -0.971024 82 C s + 44 -0.906586 7 C py 58 0.906586 8 C py + + Vector 757 Occ=0.000000D+00 E= 2.541965D+00 Symmetry=b1u + MO Center= 4.9D-08, -1.2D-10, 1.8D-11, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.284433 24 C d 1 253 0.284433 25 C d 1 + 623 -0.284433 60 C d 1 637 -0.284433 61 C d 1 + 345 -0.274194 35 C d 1 359 -0.274194 36 C d 1 + 517 0.274194 49 C d 1 531 0.274194 50 C d 1 + 371 -0.173530 37 N d -1 385 0.173530 38 N d -1 + + Vector 758 Occ=0.000000D+00 E= 2.546109D+00 Symmetry=ag + MO Center= 9.4D-11, -6.2D-11, -1.8D-11, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.735449 29 C s 292 1.735449 30 C s + 570 1.735449 55 C s 584 1.735449 56 C s + 424 -1.480950 42 C s 438 -1.480950 43 C s + 308 1.421746 31 C py 322 -1.421746 32 C py + 544 1.421746 53 C py 558 -1.421746 54 C py + + Vector 759 Occ=0.000000D+00 E= 2.550539D+00 Symmetry=b2g + MO Center= -4.9D-08, -1.4D-10, 1.8D-12, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 345 -0.284103 35 C d 1 359 -0.284103 36 C d 1 + 517 -0.284103 49 C d 1 531 -0.284103 50 C d 1 + 239 0.270697 24 C d 1 253 0.270697 25 C d 1 + 623 0.270697 60 C d 1 637 0.270697 61 C d 1 + 371 -0.196667 37 N d -1 385 0.196667 38 N d -1 + + Vector 760 Occ=0.000000D+00 E= 2.562914D+00 Symmetry=b1g + MO Center= -1.9D-10, -3.9D-11, 7.8D-14, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.465685 3 C s 24 -1.465685 4 C s + 838 -1.465685 81 C s 852 1.465685 82 C s + 395 -1.401508 39 C px 409 1.401508 40 C px + 455 -1.401508 45 C px 469 1.401508 46 C px + 43 1.285416 7 C px 57 -1.285416 8 C px + + Vector 761 Occ=0.000000D+00 E= 2.566843D+00 Symmetry=b2u + MO Center= -9.6D-11, -2.3D-11, 5.1D-13, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.277982 35 C px 353 -2.277982 36 C px + 511 -2.277982 49 C px 525 2.277982 50 C px + 424 -2.157329 42 C s 438 2.157329 43 C s + 307 1.854832 31 C px 321 -1.854832 32 C px + 543 -1.854832 53 C px 557 1.854832 54 C px + + Vector 762 Occ=0.000000D+00 E= 2.566869D+00 Symmetry=au + MO Center= 3.3D-08, -1.0D-09, 1.0D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.222013 7 C d 1 63 -0.222013 8 C d 1 + 813 0.222013 77 C d 1 827 -0.222013 78 C d 1 + 237 -0.198507 24 C d -1 251 -0.198507 25 C d -1 + 621 0.198507 60 C d -1 635 0.198507 61 C d -1 + 121 0.195575 14 C d -1 135 0.195575 15 C d -1 + + Vector 763 Occ=0.000000D+00 E= 2.570475D+00 Symmetry=b3u + MO Center= -7.4D-11, -3.7D-12, -2.8D-12, r^2= 3.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -1.980329 29 C s 292 -1.980329 30 C s + 570 1.980329 55 C s 584 1.980329 56 C s + 264 1.890485 28 N s 598 -1.890485 57 N s + 308 -1.766286 31 C py 322 1.766286 32 C py + 544 1.766286 53 C py 558 -1.766286 54 C py + + Vector 764 Occ=0.000000D+00 E= 2.577291D+00 Symmetry=b3g + MO Center= -3.3D-08, -1.1D-09, 9.4D-13, r^2= 8.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.254572 7 C d 1 63 -0.254572 8 C d 1 + 813 -0.254572 77 C d 1 827 0.254572 78 C d 1 + 17 0.199894 3 C d 1 31 -0.199894 4 C d 1 + 845 -0.199894 81 C d 1 859 0.199894 82 C d 1 + 103 -0.190318 11 N d -1 769 -0.190318 74 N d -1 + + Vector 765 Occ=0.000000D+00 E= 2.581764D+00 Symmetry=b1g + MO Center= 1.7D-12, -2.2D-11, -1.0D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 2.801927 37 N s 380 -2.801927 38 N s + 482 -2.801927 47 N s 496 2.801927 48 N s + 396 2.392149 39 C py 410 2.392149 40 C py + 456 -2.392149 45 C py 470 -2.392149 46 C py + 395 2.346797 39 C px 409 -2.346797 40 C px + + Vector 766 Occ=0.000000D+00 E= 2.594136D+00 Symmetry=b2u + MO Center= 1.2D-10, -7.7D-11, -8.1D-13, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.152426 42 C s 438 -2.152426 43 C s + 339 -1.857146 35 C px 353 1.857146 36 C px + 511 1.857146 49 C px 525 -1.857146 50 C px + 395 -1.794305 39 C px 409 1.794305 40 C px + 455 1.794305 45 C px 469 -1.794305 46 C px + + Vector 767 Occ=0.000000D+00 E= 2.608082D+00 Symmetry=b1g + MO Center= -3.8D-11, -1.6D-10, -8.9D-13, r^2= 5.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 339 2.853759 35 C px 353 -2.853759 36 C px + 511 2.853759 49 C px 525 -2.853759 50 C px + 366 -2.497401 37 N s 380 2.497401 38 N s + 482 2.497401 47 N s 496 -2.497401 48 N s + 307 2.308341 31 C px 321 -2.308341 32 C px + + Vector 768 Occ=0.000000D+00 E= 2.612484D+00 Symmetry=b2u + MO Center= -2.3D-11, -2.6D-11, 6.5D-14, r^2= 2.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 3.705727 39 C s 408 -3.705727 40 C s + 454 3.705727 45 C s 468 -3.705727 46 C s + 424 -3.526341 42 C s 438 3.526341 43 C s + 366 3.372030 37 N s 380 -3.372030 38 N s + 482 3.372030 47 N s 496 -3.372030 48 N s + + Vector 769 Occ=0.000000D+00 E= 2.613195D+00 Symmetry=b1u + MO Center= -3.8D-11, 9.0D-10, 4.3D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.284939 14 C d -1 135 -0.284939 15 C d -1 + 737 0.284939 70 C d -1 751 -0.284939 71 C d -1 + 237 -0.279008 24 C d -1 251 0.279008 25 C d -1 + 621 -0.279008 60 C d -1 635 0.279008 61 C d -1 + 183 -0.232836 20 N d 1 197 -0.232836 21 N d 1 + + Vector 770 Occ=0.000000D+00 E= 2.613244D+00 Symmetry=b2g + MO Center= -2.3D-12, 8.2D-10, -2.7D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 121 0.285212 14 C d -1 135 -0.285212 15 C d -1 + 737 -0.285212 70 C d -1 751 0.285212 71 C d -1 + 237 -0.278429 24 C d -1 251 0.278429 25 C d -1 + 621 0.278429 60 C d -1 635 -0.278429 61 C d -1 + 183 -0.233610 20 N d 1 197 -0.233610 21 N d 1 + + Vector 771 Occ=0.000000D+00 E= 2.623818D+00 Symmetry=au + MO Center= 1.1D-08, -1.6D-10, -1.6D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.244479 7 C d 1 63 -0.244479 8 C d 1 + 813 0.244479 77 C d 1 827 -0.244479 78 C d 1 + 345 -0.231078 35 C d 1 359 0.231078 36 C d 1 + 517 -0.231078 49 C d 1 531 0.231078 50 C d 1 + 399 -0.216814 39 C d -1 413 -0.216814 40 C d -1 + + Vector 772 Occ=0.000000D+00 E= 2.641770D+00 Symmetry=ag + MO Center= 5.5D-11, -5.7D-12, 1.2D-12, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.587497 9 C s 84 2.587497 10 C s + 778 2.587497 75 C s 792 2.587497 76 C s + 98 -2.254939 11 N s 764 -2.254939 74 N s + 176 -1.522681 20 N s 190 -1.522681 21 N s + 672 -1.522681 64 N s 686 -1.522681 65 N s + + Vector 773 Occ=0.000000D+00 E= 2.643003D+00 Symmetry=b3u + MO Center= 5.4D-12, 5.1D-11, 9.3D-13, r^2= 7.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.400556 9 C s 84 2.400556 10 C s + 778 -2.400556 75 C s 792 -2.400556 76 C s + 98 -2.041768 11 N s 764 2.041768 74 N s + 176 -1.555131 20 N s 190 -1.555131 21 N s + 672 1.555131 64 N s 686 1.555131 65 N s + + Vector 774 Occ=0.000000D+00 E= 2.643009D+00 Symmetry=b3g + MO Center= -1.2D-08, -3.8D-11, 7.7D-15, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.265833 7 C d 1 63 -0.265833 8 C d 1 + 813 -0.265833 77 C d 1 827 0.265833 78 C d 1 + 103 -0.236758 11 N d -1 769 -0.236758 74 N d -1 + 121 -0.196972 14 C d -1 135 -0.196972 15 C d -1 + 737 -0.196972 70 C d -1 751 -0.196972 71 C d -1 + + Vector 775 Occ=0.000000D+00 E= 2.646924D+00 Symmetry=au + MO Center= 3.1D-09, 7.3D-11, 8.5D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 431 0.395198 42 C d 1 445 -0.395198 43 C d 1 + 401 0.328417 39 C d 1 415 -0.328417 40 C d 1 + 461 0.328417 45 C d 1 475 -0.328417 46 C d 1 + 373 0.220889 37 N d 1 387 -0.220889 38 N d 1 + 489 0.220889 47 N d 1 503 -0.220889 48 N d 1 + + Vector 776 Occ=0.000000D+00 E= 2.662669D+00 Symmetry=au + MO Center= 1.1D-08, -3.5D-10, 1.7D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 183 0.247564 20 N d 1 197 -0.247564 21 N d 1 + 679 0.247564 64 N d 1 693 -0.247564 65 N d 1 + 121 -0.201905 14 C d -1 135 -0.201905 15 C d -1 + 737 0.201905 70 C d -1 751 0.201905 71 C d -1 + 237 0.195209 24 C d -1 251 0.195209 25 C d -1 + + Vector 777 Occ=0.000000D+00 E= 2.674212D+00 Symmetry=b1g + MO Center= 1.3D-11, 2.1D-11, -3.7D-13, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.474531 3 C s 24 -2.474531 4 C s + 838 -2.474531 81 C s 852 2.474531 82 C s + 70 -2.258502 9 C s 84 2.258502 10 C s + 778 2.258502 75 C s 792 -2.258502 76 C s + 176 1.893298 20 N s 190 -1.893298 21 N s + + Vector 778 Occ=0.000000D+00 E= 2.674586D+00 Symmetry=b2u + MO Center= 1.4D-11, 1.4D-11, -3.9D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.531705 3 C s 24 -2.531705 4 C s + 838 2.531705 81 C s 852 -2.531705 82 C s + 70 -2.355770 9 C s 84 2.355770 10 C s + 778 -2.355770 75 C s 792 2.355770 76 C s + 176 1.758929 20 N s 190 -1.758929 21 N s + + Vector 779 Occ=0.000000D+00 E= 2.682929D+00 Symmetry=b3u + MO Center= -6.7D-11, 4.5D-11, -2.2D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -2.360805 22 C s 218 -2.360805 23 C s + 644 2.360805 62 C s 658 2.360805 63 C s + 144 2.205809 16 C s 158 2.205809 17 C s + 704 -2.205809 68 C s 718 -2.205809 69 C s + 264 -2.104856 28 N s 598 2.104856 57 N s + + Vector 780 Occ=0.000000D+00 E= 2.685087D+00 Symmetry=b3g + MO Center= -8.5D-09, -9.2D-10, 8.0D-12, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 239 0.266724 24 C d 1 253 -0.266724 25 C d 1 + 623 -0.266724 60 C d 1 637 0.266724 61 C d 1 + 401 -0.237997 39 C d 1 415 0.237997 40 C d 1 + 461 0.237997 45 C d 1 475 -0.237997 46 C d 1 + 283 -0.204000 29 C d -1 297 -0.204000 30 C d -1 + + Vector 781 Occ=0.000000D+00 E= 2.686690D+00 Symmetry=ag + MO Center= -5.5D-11, 2.5D-11, -3.3D-13, r^2= 5.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.519092 28 N s 598 2.519092 57 N s + 204 2.371916 22 C s 218 2.371916 23 C s + 644 2.371916 62 C s 658 2.371916 63 C s + 144 -2.211269 16 C s 158 -2.211269 17 C s + 704 -2.211269 68 C s 718 -2.211269 69 C s + + Vector 782 Occ=0.000000D+00 E= 2.686732D+00 Symmetry=b1g + MO Center= 1.6D-12, 1.1D-10, -9.1D-13, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.287284 29 C s 292 -3.287284 30 C s + 570 -3.287284 55 C s 584 3.287284 56 C s + 340 -2.549266 35 C py 354 -2.549266 36 C py + 512 2.549266 49 C py 526 2.549266 50 C py + 144 2.260871 16 C s 158 -2.260871 17 C s + + Vector 783 Occ=0.000000D+00 E= 2.687538D+00 Symmetry=b2u + MO Center= 4.1D-11, 2.0D-12, -7.8D-12, r^2= 3.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 4.478652 42 C s 438 -4.478652 43 C s + 366 -3.575763 37 N s 380 3.575763 38 N s + 482 -3.575763 47 N s 496 3.575763 48 N s + 340 -3.532352 35 C py 354 -3.532352 36 C py + 512 -3.532352 49 C py 526 -3.532352 50 C py + + Vector 784 Occ=0.000000D+00 E= 2.702346D+00 Symmetry=b3g + MO Center= 1.4D-08, -1.5D-10, 1.5D-13, r^2= 3.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 345 0.318141 35 C d 1 359 -0.318141 36 C d 1 + 517 -0.318141 49 C d 1 531 0.318141 50 C d 1 + 269 0.316146 28 N d -1 603 0.316146 57 N d -1 + 313 0.294584 31 C d 1 327 -0.294584 32 C d 1 + 549 -0.294584 53 C d 1 563 0.294584 54 C d 1 + + Vector 785 Occ=0.000000D+00 E= 2.716080D+00 Symmetry=au + MO Center= -2.0D-08, -2.0D-09, 1.8D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.254369 11 N d -1 769 -0.254369 74 N d -1 + 269 -0.227294 28 N d -1 603 0.227294 57 N d -1 + 431 0.218169 42 C d 1 445 -0.218169 43 C d 1 + 47 0.206846 7 C d -1 61 0.206846 8 C d -1 + 811 -0.206846 77 C d -1 825 -0.206846 78 C d -1 + + Vector 786 Occ=0.000000D+00 E= 2.731334D+00 Symmetry=b2u + MO Center= -3.3D-11, -9.0D-11, -6.8D-13, r^2= 3.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 3.124054 29 C s 292 -3.124054 30 C s + 570 3.124054 55 C s 584 -3.124054 56 C s + 394 2.085465 39 C s 408 -2.085465 40 C s + 454 2.085465 45 C s 468 -2.085465 46 C s + 233 -2.016897 24 C px 247 2.016897 25 C px + + Vector 787 Occ=0.000000D+00 E= 2.732334D+00 Symmetry=b3g + MO Center= 5.9D-08, -4.9D-09, 7.8D-14, r^2= 9.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.307596 11 N d -1 769 0.307596 74 N d -1 + 123 0.293227 14 C d 1 137 -0.293227 15 C d 1 + 739 -0.293227 70 C d 1 753 0.293227 71 C d 1 + 47 0.256978 7 C d -1 61 0.256978 8 C d -1 + 811 0.256978 77 C d -1 825 0.256978 78 C d -1 + + Vector 788 Occ=0.000000D+00 E= 2.738250D+00 Symmetry=au + MO Center= -6.0D-08, 3.0D-11, -7.9D-15, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 123 0.235997 14 C d 1 137 -0.235997 15 C d 1 + 739 0.235997 70 C d 1 753 -0.235997 71 C d 1 + 103 0.233560 11 N d -1 769 -0.233560 74 N d -1 + 269 0.226636 28 N d -1 603 -0.226636 57 N d -1 + 239 -0.212178 24 C d 1 253 0.212178 25 C d 1 + + Vector 789 Occ=0.000000D+00 E= 2.738272D+00 Symmetry=ag + MO Center= -2.1D-11, 2.3D-12, -1.9D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.781105 29 C s 292 1.781105 30 C s + 570 1.781105 55 C s 584 1.781105 56 C s + 306 -1.606416 31 C s 320 -1.606416 32 C s + 542 -1.606416 53 C s 556 -1.606416 54 C s + 366 1.290910 37 N s 380 1.290910 38 N s + + Vector 790 Occ=0.000000D+00 E= 2.745334D+00 Symmetry=b1u + MO Center= -4.9D-11, 4.0D-09, -9.4D-15, r^2= 8.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.324264 7 C d -1 61 -0.324264 8 C d -1 + 811 0.324264 77 C d -1 825 -0.324264 78 C d -1 + 105 -0.288488 11 N d 1 771 0.288488 74 N d 1 + 123 0.247856 14 C d 1 137 0.247856 15 C d 1 + 739 -0.247856 70 C d 1 753 -0.247856 71 C d 1 + + Vector 791 Occ=0.000000D+00 E= 2.745492D+00 Symmetry=b2g + MO Center= -4.5D-11, 2.4D-09, -2.5D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.327251 7 C d -1 61 -0.327251 8 C d -1 + 811 -0.327251 77 C d -1 825 0.327251 78 C d -1 + 105 -0.291095 11 N d 1 771 -0.291095 74 N d 1 + 123 0.250884 14 C d 1 137 0.250884 15 C d 1 + 739 0.250884 70 C d 1 753 0.250884 71 C d 1 + + Vector 792 Occ=0.000000D+00 E= 2.758544D+00 Symmetry=b1u + MO Center= -4.4D-11, 2.1D-09, 5.7D-14, r^2= 5.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 311 0.321936 31 C d -1 325 -0.321936 32 C d -1 + 547 0.321936 53 C d -1 561 -0.321936 54 C d -1 + 239 -0.265641 24 C d 1 253 -0.265641 25 C d 1 + 623 0.265641 60 C d 1 637 0.265641 61 C d 1 + 271 0.263082 28 N d 1 605 -0.263082 57 N d 1 + + Vector 793 Occ=0.000000D+00 E= 2.758854D+00 Symmetry=b2g + MO Center= -3.7D-11, 1.6D-10, 2.6D-14, r^2= 5.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 311 0.324982 31 C d -1 325 -0.324982 32 C d -1 + 547 -0.324982 53 C d -1 561 0.324982 54 C d -1 + 239 -0.266567 24 C d 1 253 -0.266567 25 C d 1 + 271 0.265461 28 N d 1 605 0.265461 57 N d 1 + 623 -0.266567 60 C d 1 637 -0.266567 61 C d 1 + + Vector 794 Occ=0.000000D+00 E= 2.768257D+00 Symmetry=ag + MO Center= -6.8D-11, -4.6D-12, -6.0D-13, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.590868 42 C s 438 2.590868 43 C s + 366 -2.336004 37 N s 380 -2.336004 38 N s + 482 -2.336004 47 N s 496 -2.336004 48 N s + 264 -2.238287 28 N s 598 -2.238287 57 N s + 338 1.586973 35 C s 352 1.586973 36 C s + + Vector 795 Occ=0.000000D+00 E= 2.769048D+00 Symmetry=b3u + MO Center= 2.2D-11, -4.3D-11, 1.1D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 366 3.084486 37 N s 380 3.084486 38 N s + 482 -3.084486 47 N s 496 -3.084486 48 N s + 264 2.135360 28 N s 598 -2.135360 57 N s + 394 -1.676434 39 C s 408 -1.676434 40 C s + 454 1.676434 45 C s 468 1.676434 46 C s + + Vector 796 Occ=0.000000D+00 E= 2.784246D+00 Symmetry=b1g + MO Center= 4.6D-12, -3.5D-11, -5.0D-13, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 4.445963 39 C py 410 4.445963 40 C py + 456 -4.445963 45 C py 470 -4.445963 46 C py + 366 3.359961 37 N s 380 -3.359961 38 N s + 482 -3.359961 47 N s 496 3.359961 48 N s + 339 -3.051149 35 C px 353 3.051149 36 C px + + Vector 797 Occ=0.000000D+00 E= 2.828609D+00 Symmetry=ag + MO Center= 2.8D-11, -2.6D-11, -5.0D-13, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.198820 11 N s 764 3.198820 74 N s + 176 -2.734320 20 N s 190 -2.734320 21 N s + 672 -2.734320 64 N s 686 -2.734320 65 N s + 264 2.141478 28 N s 598 2.141478 57 N s + 424 1.324488 42 C s 438 1.324488 43 C s + + Vector 798 Occ=0.000000D+00 E= 2.830650D+00 Symmetry=b3u + MO Center= -6.6D-12, 1.0D-11, -3.2D-13, r^2= 6.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.138689 11 N s 764 -3.138689 74 N s + 176 -2.796924 20 N s 190 -2.796924 21 N s + 672 2.796924 64 N s 686 2.796924 65 N s + 264 1.690117 28 N s 598 -1.690117 57 N s + 366 -1.490941 37 N s 380 -1.490941 38 N s + + Vector 799 Occ=0.000000D+00 E= 2.830913D+00 Symmetry=b3g + MO Center= 5.3D-09, 5.5D-12, 1.6D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 373 0.378624 37 N d 1 387 -0.378624 38 N d 1 + 489 -0.378624 47 N d 1 503 0.378624 48 N d 1 + 343 0.346262 35 C d -1 357 0.346262 36 C d -1 + 515 0.346262 49 C d -1 529 0.346262 50 C d -1 + 345 0.266215 35 C d 1 359 -0.266215 36 C d 1 + + Vector 800 Occ=0.000000D+00 E= 2.834882D+00 Symmetry=b1g + MO Center= -3.3D-13, -2.3D-11, 2.3D-13, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.646141 35 C s 352 -3.646141 36 C s + 510 -3.646141 49 C s 524 3.646141 50 C s + 340 2.667170 35 C py 354 2.667170 36 C py + 512 -2.667170 49 C py 526 -2.667170 50 C py + 278 -1.587544 29 C s 292 1.587544 30 C s + + Vector 801 Occ=0.000000D+00 E= 2.847470D+00 Symmetry=b3u + MO Center= -7.6D-12, 2.7D-11, -2.5D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.733995 16 C s 158 2.733995 17 C s + 704 -2.733995 68 C s 718 -2.733995 69 C s + 204 -2.520781 22 C s 218 -2.520781 23 C s + 644 2.520781 62 C s 658 2.520781 63 C s + 264 2.012353 28 N s 598 -2.012353 57 N s + + Vector 802 Occ=0.000000D+00 E= 2.850056D+00 Symmetry=ag + MO Center= 9.2D-12, 2.7D-11, -8.8D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.821612 16 C s 158 2.821612 17 C s + 704 2.821612 68 C s 718 2.821612 69 C s + 204 -2.780299 22 C s 218 -2.780299 23 C s + 644 -2.780299 62 C s 658 -2.780299 63 C s + 98 -2.096127 11 N s 764 -2.096127 74 N s + + Vector 803 Occ=0.000000D+00 E= 2.857394D+00 Symmetry=au + MO Center= -5.9D-09, 8.7D-12, 2.0D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 399 -0.341896 39 C d -1 413 -0.341896 40 C d -1 + 459 0.341896 45 C d -1 473 0.341896 46 C d -1 + 373 0.328758 37 N d 1 387 -0.328758 38 N d 1 + 489 0.328758 47 N d 1 503 -0.328758 48 N d 1 + 343 0.291576 35 C d -1 357 0.291576 36 C d -1 + + Vector 804 Occ=0.000000D+00 E= 2.857579D+00 Symmetry=b3u + MO Center= -4.9D-11, 1.0D-11, -6.7D-14, r^2= 4.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.546212 31 C s 320 1.546212 32 C s + 542 -1.546212 53 C s 556 -1.546212 54 C s + 204 1.521813 22 C s 218 1.521813 23 C s + 644 -1.521813 62 C s 658 -1.521813 63 C s + 98 1.384704 11 N s 764 -1.384704 74 N s + + Vector 805 Occ=0.000000D+00 E= 2.865719D+00 Symmetry=b2u + MO Center= 6.6D-11, 4.4D-11, -4.4D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.958057 3 C s 24 -3.958057 4 C s + 838 3.958057 81 C s 852 -3.958057 82 C s + 338 2.454336 35 C s 352 -2.454336 36 C s + 510 2.454336 49 C s 524 -2.454336 50 C s + 116 2.083924 14 C s 130 -2.083924 15 C s + + Vector 806 Occ=0.000000D+00 E= 2.868465D+00 Symmetry=b1g + MO Center= 5.4D-11, 3.9D-11, -4.2D-15, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.967935 3 C s 24 -3.967935 4 C s + 838 -3.967935 81 C s 852 3.967935 82 C s + 338 2.210571 35 C s 352 -2.210571 36 C s + 510 -2.210571 49 C s 524 2.210571 50 C s + 116 2.078778 14 C s 130 -2.078778 15 C s + + Vector 807 Occ=0.000000D+00 E= 2.881780D+00 Symmetry=ag + MO Center= -4.1D-11, 1.7D-08, 3.1D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.613377 22 C s 218 1.613377 23 C s + 644 1.613377 62 C s 658 1.613377 63 C s + 144 -1.157759 16 C s 158 -1.157759 17 C s + 704 -1.157759 68 C s 718 -1.157759 69 C s + 232 -1.019844 24 C s 246 -1.019844 25 C s + + Vector 808 Occ=0.000000D+00 E= 2.885389D+00 Symmetry=b3u + MO Center= -1.2D-08, 1.5D-12, 1.1D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 -1.909327 22 C s 218 -1.909327 23 C s + 644 1.909327 62 C s 658 1.909327 63 C s + 144 1.790241 16 C s 158 1.790241 17 C s + 704 -1.790241 68 C s 718 -1.790241 69 C s + 145 0.776895 16 C px 159 0.776895 17 C px + + Vector 809 Occ=0.000000D+00 E= 2.885863D+00 Symmetry=b2u + MO Center= -1.4D-07, -2.0D-08, 1.9D-13, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.636691 16 C s 158 -2.636691 17 C s + 704 2.636691 68 C s 718 -2.636691 69 C s + 204 -2.513122 22 C s 218 2.513122 23 C s + 644 -2.513122 62 C s 658 2.513122 63 C s + 338 -2.085735 35 C s 352 2.085735 36 C s + + Vector 810 Occ=0.000000D+00 E= 2.893634D+00 Symmetry=ag + MO Center= -7.0D-09, 1.1D-09, 9.2D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.014211 16 C s 158 2.014211 17 C s + 704 2.014211 68 C s 718 2.014211 69 C s + 204 -1.591314 22 C s 218 -1.591314 23 C s + 644 -1.591314 62 C s 658 -1.591314 63 C s + 278 1.506848 29 C s 292 1.506848 30 C s + + Vector 811 Occ=0.000000D+00 E= 2.894966D+00 Symmetry=b1g + MO Center= 1.4D-07, 6.0D-13, 8.6D-17, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 2.448542 16 C s 158 -2.448542 17 C s + 704 -2.448542 68 C s 718 2.448542 69 C s + 204 -2.223003 22 C s 218 2.223003 23 C s + 644 2.223003 62 C s 658 -2.223003 63 C s + 278 2.036493 29 C s 292 -2.036493 30 C s + + Vector 812 Occ=0.000000D+00 E= 2.907248D+00 Symmetry=b3u + MO Center= 2.4D-08, -3.7D-09, 1.0D-13, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 2.142830 29 C s 292 2.142830 30 C s + 570 -2.142830 55 C s 584 -2.142830 56 C s + 306 -1.813865 31 C s 320 -1.813865 32 C s + 542 1.813865 53 C s 556 1.813865 54 C s + 144 1.478882 16 C s 158 1.478882 17 C s + + Vector 813 Occ=0.000000D+00 E= 2.917370D+00 Symmetry=b1g + MO Center= 3.8D-09, 4.8D-09, 1.3D-13, r^2= 3.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 2.872482 39 C s 408 -2.872482 40 C s + 454 -2.872482 45 C s 468 2.872482 46 C s + 396 2.338180 39 C py 410 2.338180 40 C py + 456 -2.338180 45 C py 470 -2.338180 46 C py + 10 -1.991064 3 C s 24 1.991064 4 C s + + Vector 814 Occ=0.000000D+00 E= 2.925896D+00 Symmetry=ag + MO Center= -1.5D-10, -6.7D-11, -1.3D-12, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 6.301777 42 C s 438 6.301777 43 C s + 394 -3.874015 39 C s 408 -3.874015 40 C s + 454 -3.874015 45 C s 468 -3.874015 46 C s + 426 2.464368 42 C py 440 -2.464368 43 C py + 395 -1.738483 39 C px 409 -1.738483 40 C px + + Vector 815 Occ=0.000000D+00 E= 2.928185D+00 Symmetry=b2u + MO Center= 2.9D-11, 2.0D-09, -5.3D-15, r^2= 8.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.151158 3 C s 24 -3.151158 4 C s + 838 3.151158 81 C s 852 -3.151158 82 C s + 42 -2.487809 7 C s 56 2.487809 8 C s + 806 -2.487809 77 C s 820 2.487809 78 C s + 204 1.837397 22 C s 218 -1.837397 23 C s + + Vector 816 Occ=0.000000D+00 E= 2.941036D+00 Symmetry=b2u + MO Center= 8.2D-11, 1.8D-10, 1.3D-13, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.708446 31 C s 320 -2.708446 32 C s + 542 2.708446 53 C s 556 -2.708446 54 C s + 424 -2.685440 42 C s 438 2.685440 43 C s + 338 -2.415196 35 C s 352 2.415196 36 C s + 510 -2.415196 49 C s 524 2.415196 50 C s + + Vector 817 Occ=0.000000D+00 E= 2.943440D+00 Symmetry=b1g + MO Center= 2.1D-10, -5.8D-10, -1.8D-14, r^2= 6.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.983100 3 C s 24 -2.983100 4 C s + 838 -2.983100 81 C s 852 2.983100 82 C s + 42 -2.853778 7 C s 56 2.853778 8 C s + 806 2.853778 77 C s 820 -2.853778 78 C s + 232 -2.079640 24 C s 246 2.079640 25 C s + + Vector 818 Occ=0.000000D+00 E= 2.945864D+00 Symmetry=b3u + MO Center= 7.6D-10, 1.6D-11, 1.1D-13, r^2= 8.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.063076 9 C s 84 3.063076 10 C s + 778 -3.063076 75 C s 792 -3.063076 76 C s + 42 -2.613148 7 C s 56 -2.613148 8 C s + 806 2.613148 77 C s 820 2.613148 78 C s + 116 -2.471586 14 C s 130 -2.471586 15 C s + + Vector 819 Occ=0.000000D+00 E= 2.946036D+00 Symmetry=ag + MO Center= -7.9D-09, -2.6D-10, 7.6D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 3.084300 9 C s 84 3.084300 10 C s + 778 3.084300 75 C s 792 3.084300 76 C s + 42 -2.694650 7 C s 56 -2.694650 8 C s + 806 -2.694650 77 C s 820 -2.694650 78 C s + 116 -2.370921 14 C s 130 -2.370921 15 C s + + Vector 820 Occ=0.000000D+00 E= 2.946385D+00 Symmetry=b1g + MO Center= 2.7D-10, 6.0D-12, 4.1D-14, r^2= 1.1D+02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.367789 35 C s 352 1.367789 36 C s + 510 1.367789 49 C s 524 -1.367789 50 C s + 306 1.299795 31 C s 320 -1.299795 32 C s + 542 -1.299795 53 C s 556 1.299795 54 C s + 100 1.233313 11 N py 766 -1.233313 74 N py + + Vector 821 Occ=0.000000D+00 E= 2.951082D+00 Symmetry=b2u + MO Center= 6.1D-12, -5.1D-10, 1.2D-13, r^2= 7.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.496360 42 C s 438 -3.496360 43 C s + 338 2.905312 35 C s 352 -2.905312 36 C s + 510 2.905312 49 C s 524 -2.905312 50 C s + 306 -2.235634 31 C s 320 2.235634 32 C s + 394 -2.241330 39 C s 408 2.241330 40 C s + + Vector 822 Occ=0.000000D+00 E= 2.975815D+00 Symmetry=b2u + MO Center= 3.0D-11, 1.4D-09, -1.8D-13, r^2= 3.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.736861 35 C s 352 -3.736861 36 C s + 510 3.736861 49 C s 524 -3.736861 50 C s + 340 3.667299 35 C py 354 3.667299 36 C py + 512 3.667299 49 C py 526 3.667299 50 C py + 394 -3.579675 39 C s 408 3.579675 40 C s + + Vector 823 Occ=0.000000D+00 E= 2.978439D+00 Symmetry=b1g + MO Center= -4.9D-10, -2.1D-10, 7.4D-14, r^2= 7.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 -2.099637 29 C s 292 2.099637 30 C s + 570 2.099637 55 C s 584 -2.099637 56 C s + 232 2.017030 24 C s 246 -2.017030 25 C s + 616 -2.017030 60 C s 630 2.017030 61 C s + 70 1.784230 9 C s 84 -1.784230 10 C s + + Vector 824 Occ=0.000000D+00 E= 2.984157D+00 Symmetry=b3u + MO Center= 3.8D-10, -3.0D-11, 3.7D-13, r^2= 7.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -2.171937 31 C s 320 -2.171937 32 C s + 542 2.171937 53 C s 556 2.171937 54 C s + 98 2.122919 11 N s 764 -2.122919 74 N s + 176 1.712590 20 N s 190 1.712590 21 N s + 672 -1.712590 64 N s 686 -1.712590 65 N s + + Vector 825 Occ=0.000000D+00 E= 2.985233D+00 Symmetry=ag + MO Center= 3.2D-10, -8.9D-11, 2.7D-13, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.192772 11 N s 764 2.192772 74 N s + 204 -1.602662 22 C s 218 -1.602662 23 C s + 644 -1.602662 62 C s 658 -1.602662 63 C s + 176 1.458602 20 N s 190 1.458602 21 N s + 672 1.458602 64 N s 686 1.458602 65 N s + + Vector 826 Occ=0.000000D+00 E= 2.986685D+00 Symmetry=b3u + MO Center= -1.8D-10, -5.0D-12, -1.3D-13, r^2= 6.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.451171 28 N s 598 -2.451171 57 N s + 232 -2.226767 24 C s 246 -2.226767 25 C s + 616 2.226767 60 C s 630 2.226767 61 C s + 278 2.202153 29 C s 292 2.202153 30 C s + 570 -2.202153 55 C s 584 -2.202153 56 C s + + Vector 827 Occ=0.000000D+00 E= 2.987108D+00 Symmetry=b2u + MO Center= 1.3D-11, -2.7D-10, -4.0D-14, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 -2.715202 24 C s 246 2.715202 25 C s + 616 -2.715202 60 C s 630 2.715202 61 C s + 116 2.665831 14 C s 130 -2.665831 15 C s + 732 2.665831 70 C s 746 -2.665831 71 C s + 338 -2.636414 35 C s 352 2.636414 36 C s + + Vector 828 Occ=0.000000D+00 E= 2.994516D+00 Symmetry=ag + MO Center= 8.9D-11, 1.2D-10, 1.2D-14, r^2= 4.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 264 2.972216 28 N s 598 2.972216 57 N s + 278 2.774595 29 C s 292 2.774595 30 C s + 570 2.774595 55 C s 584 2.774595 56 C s + 306 -2.623338 31 C s 320 -2.623338 32 C s + 542 -2.623338 53 C s 556 -2.623338 54 C s + + Vector 829 Occ=0.000000D+00 E= 2.998550D+00 Symmetry=b1g + MO Center= -2.6D-10, -1.5D-10, 1.0D-13, r^2= 4.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 4.824267 35 C s 352 -4.824267 36 C s + 510 -4.824267 49 C s 524 4.824267 50 C s + 306 -2.532291 31 C s 320 2.532291 32 C s + 542 2.532291 53 C s 556 -2.532291 54 C s + 339 -2.376650 35 C px 353 2.376650 36 C px + + Vector 830 Occ=0.000000D+00 E= 3.019322D+00 Symmetry=b1g + MO Center= 4.4D-11, 1.9D-10, -1.9D-14, r^2= 8.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.169628 3 C s 24 -3.169628 4 C s + 838 -3.169628 81 C s 852 3.169628 82 C s + 42 -1.931477 7 C s 56 1.931477 8 C s + 806 1.931477 77 C s 820 -1.931477 78 C s + 176 1.823011 20 N s 190 -1.823011 21 N s + + Vector 831 Occ=0.000000D+00 E= 3.021920D+00 Symmetry=b2u + MO Center= 5.0D-09, 1.6D-10, -6.7D-15, r^2= 7.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 2.857306 3 C s 24 -2.857306 4 C s + 838 2.857306 81 C s 852 -2.857306 82 C s + 394 -1.974137 39 C s 408 1.974137 40 C s + 454 -1.974137 45 C s 468 1.974137 46 C s + 424 1.854257 42 C s 438 -1.854257 43 C s + + Vector 832 Occ=0.000000D+00 E= 3.044377D+00 Symmetry=b3u + MO Center= 8.0D-09, 7.6D-10, 1.8D-13, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 1.571482 24 C s 246 1.571482 25 C s + 616 -1.571482 60 C s 630 -1.571482 61 C s + 264 -1.473324 28 N s 598 1.473324 57 N s + 144 1.207206 16 C s 158 1.207206 17 C s + 704 -1.207206 68 C s 718 -1.207206 69 C s + + Vector 833 Occ=0.000000D+00 E= 3.084940D+00 Symmetry=ag + MO Center= -9.7D-09, -3.7D-10, -9.4D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 144 -1.874124 16 C s 158 -1.874124 17 C s + 704 -1.874124 68 C s 718 -1.874124 69 C s + 204 1.795823 22 C s 218 1.795823 23 C s + 644 1.795823 62 C s 658 1.795823 63 C s + 116 1.740919 14 C s 130 1.740919 15 C s + + Vector 834 Occ=0.000000D+00 E= 3.091863D+00 Symmetry=ag + MO Center= -4.8D-09, 9.3D-10, 3.1D-13, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 1.629644 42 C s 438 1.629644 43 C s + 306 -1.239875 31 C s 320 -1.239875 32 C s + 542 -1.239875 53 C s 556 -1.239875 54 C s + 339 -1.033029 35 C px 353 -1.033029 36 C px + 511 1.033029 49 C px 525 1.033029 50 C px + + Vector 835 Occ=0.000000D+00 E= 3.099761D+00 Symmetry=b3u + MO Center= 3.2D-09, 1.5D-09, -3.3D-14, r^2= 5.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.498369 22 C s 218 1.498369 23 C s + 644 -1.498369 62 C s 658 -1.498369 63 C s + 144 -1.482692 16 C s 158 -1.482692 17 C s + 704 1.482692 68 C s 718 1.482692 69 C s + 116 1.400150 14 C s 130 1.400150 15 C s + + Vector 836 Occ=0.000000D+00 E= 3.117798D+00 Symmetry=b2u + MO Center= -1.7D-11, -8.5D-11, -7.3D-14, r^2= 6.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 3.358675 42 C s 438 -3.358675 43 C s + 394 -2.354618 39 C s 408 2.354618 40 C s + 454 -2.354618 45 C s 468 2.354618 46 C s + 338 -1.961321 35 C s 352 1.961321 36 C s + 510 -1.961321 49 C s 524 1.961321 50 C s + + Vector 837 Occ=0.000000D+00 E= 3.125328D+00 Symmetry=b1g + MO Center= -3.5D-09, -1.4D-09, -9.7D-14, r^2= 7.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 2.529759 35 C s 352 -2.529759 36 C s + 510 -2.529759 49 C s 524 2.529759 50 C s + 306 -1.687407 31 C s 320 1.687407 32 C s + 396 -1.688584 39 C py 410 -1.688584 40 C py + 456 1.688584 45 C py 470 1.688584 46 C py + + Vector 838 Occ=0.000000D+00 E= 3.136697D+00 Symmetry=ag + MO Center= 1.5D-08, 2.0D-09, -7.6D-14, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.369104 29 C s 292 1.369104 30 C s + 570 1.369104 55 C s 584 1.369104 56 C s + 338 1.201884 35 C s 352 1.201884 36 C s + 510 1.201884 49 C s 524 1.201884 50 C s + 306 -1.179048 31 C s 320 -1.179048 32 C s + + Vector 839 Occ=0.000000D+00 E= 3.143508D+00 Symmetry=b3u + MO Center= -1.2D-08, 4.9D-12, -4.4D-14, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.487818 29 C s 292 1.487818 30 C s + 570 -1.487818 55 C s 584 -1.487818 56 C s + 306 -1.256219 31 C s 320 -1.256219 32 C s + 542 1.256219 53 C s 556 1.256219 54 C s + 338 1.052910 35 C s 352 1.052910 36 C s + + Vector 840 Occ=0.000000D+00 E= 3.143724D+00 Symmetry=b2u + MO Center= 1.5D-13, -3.5D-09, -9.3D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 2.899832 42 C s 438 -2.899832 43 C s + 70 -2.035232 9 C s 84 2.035232 10 C s + 778 -2.035232 75 C s 792 2.035232 76 C s + 394 -1.943938 39 C s 408 1.943938 40 C s + 454 -1.943938 45 C s 468 1.943938 46 C s + + Vector 841 Occ=0.000000D+00 E= 3.146633D+00 Symmetry=b1g + MO Center= 3.1D-10, -1.2D-09, 2.0D-14, r^2= 9.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.863881 9 C s 84 -1.863881 10 C s + 778 -1.863881 75 C s 792 1.863881 76 C s + 42 -1.232025 7 C s 56 1.232025 8 C s + 806 1.232025 77 C s 820 -1.232025 78 C s + 204 1.211704 22 C s 218 -1.211704 23 C s + + Vector 842 Occ=0.000000D+00 E= 3.159157D+00 Symmetry=b2u + MO Center= -3.0D-11, 3.1D-10, -1.4D-13, r^2= 5.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 424 5.584824 42 C s 438 -5.584824 43 C s + 394 -4.259825 39 C s 408 4.259825 40 C s + 454 -4.259825 45 C s 468 4.259825 46 C s + 338 -2.690752 35 C s 352 2.690752 36 C s + 510 -2.690752 49 C s 524 2.690752 50 C s + + Vector 843 Occ=0.000000D+00 E= 3.171099D+00 Symmetry=b1g + MO Center= -1.4D-09, -1.5D-10, 6.2D-14, r^2= 3.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 3.737236 35 C s 352 -3.737236 36 C s + 510 -3.737236 49 C s 524 3.737236 50 C s + 339 -3.086581 35 C px 353 3.086581 36 C px + 511 -3.086581 49 C px 525 3.086581 50 C px + 306 -2.736812 31 C s 320 2.736812 32 C s + + Vector 844 Occ=0.000000D+00 E= 3.185340D+00 Symmetry=b2u + MO Center= 1.9D-12, 1.3D-10, -1.5D-13, r^2= 3.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 5.651880 39 C s 408 -5.651880 40 C s + 454 5.651880 45 C s 468 -5.651880 46 C s + 424 -5.450214 42 C s 438 5.450214 43 C s + 426 -2.894343 42 C py 440 -2.894343 43 C py + 338 2.751339 35 C s 352 -2.751339 36 C s + + Vector 845 Occ=0.000000D+00 E= 3.191611D+00 Symmetry=b1g + MO Center= -1.2D-10, -1.1D-10, -2.1D-14, r^2= 5.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 340 2.585382 35 C py 354 2.585382 36 C py + 396 -2.584836 39 C py 410 -2.584836 40 C py + 456 2.584836 45 C py 470 2.584836 46 C py + 512 -2.585382 49 C py 526 -2.585382 50 C py + 338 2.555649 35 C s 352 -2.555649 36 C s + + Vector 846 Occ=0.000000D+00 E= 3.214995D+00 Symmetry=ag + MO Center= 6.7D-08, 1.9D-09, -3.9D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.897427 9 C s 84 0.897427 10 C s + 778 0.897427 75 C s 792 0.897427 76 C s + 116 -0.692783 14 C s 130 -0.692783 15 C s + 732 -0.692783 70 C s 746 -0.692783 71 C s + 278 -0.634255 29 C s 292 -0.634255 30 C s + + Vector 847 Occ=0.000000D+00 E= 3.217461D+00 Symmetry=b3u + MO Center= -6.7D-08, 9.9D-10, -5.2D-14, r^2= 8.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 0.880080 9 C s 84 0.880080 10 C s + 778 -0.880080 75 C s 792 -0.880080 76 C s + 116 -0.703717 14 C s 130 -0.703717 15 C s + 732 0.703717 70 C s 746 0.703717 71 C s + 117 0.591147 14 C px 131 0.591147 15 C px + + Vector 848 Occ=0.000000D+00 E= 3.247383D+00 Symmetry=b2u + MO Center= 2.1D-12, -2.0D-09, 4.9D-14, r^2= 6.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 2.149566 31 C s 320 -2.149566 32 C s + 542 2.149566 53 C s 556 -2.149566 54 C s + 424 -1.897590 42 C s 438 1.897590 43 C s + 278 -1.401216 29 C s 292 1.401216 30 C s + 570 -1.401216 55 C s 584 1.401216 56 C s + + Vector 849 Occ=0.000000D+00 E= 3.274972D+00 Symmetry=b1g + MO Center= 1.1D-08, -1.5D-09, -1.3D-14, r^2= 7.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.565063 39 C py 410 1.565063 40 C py + 456 -1.565063 45 C py 470 -1.565063 46 C py + 340 -1.284614 35 C py 354 -1.284614 36 C py + 512 1.284614 49 C py 526 1.284614 50 C py + 278 1.250800 29 C s 292 -1.250800 30 C s + + Vector 850 Occ=0.000000D+00 E= 3.289338D+00 Symmetry=ag + MO Center= -4.4D-10, -1.6D-10, -1.0D-13, r^2= 4.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 -0.931987 31 C s 320 -0.931987 32 C s + 542 -0.931987 53 C s 556 -0.931987 54 C s + 338 0.920529 35 C s 352 0.920529 36 C s + 510 0.920529 49 C s 524 0.920529 50 C s + 232 0.877498 24 C s 246 0.877498 25 C s + + Vector 851 Occ=0.000000D+00 E= 3.293450D+00 Symmetry=b3u + MO Center= 1.2D-09, 4.2D-10, 9.5D-15, r^2= 4.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 232 0.872004 24 C s 246 0.872004 25 C s + 616 -0.872004 60 C s 630 -0.872004 61 C s + 338 0.835839 35 C s 352 0.835839 36 C s + 510 -0.835839 49 C s 524 -0.835839 50 C s + 306 -0.808964 31 C s 320 -0.808964 32 C s + + Vector 852 Occ=0.000000D+00 E= 3.329954D+00 Symmetry=b2u + MO Center= -1.0D-08, -6.2D-10, 6.2D-14, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 306 1.447389 31 C s 320 -1.447389 32 C s + 542 1.447389 53 C s 556 -1.447389 54 C s + 234 1.220862 24 C py 248 1.220862 25 C py + 424 -1.225869 42 C s 438 1.225869 43 C s + 618 1.220862 60 C py 632 1.220862 61 C py + + Vector 853 Occ=0.000000D+00 E= 3.359034D+00 Symmetry=b1g + MO Center= 8.7D-11, -3.1D-10, 3.8D-14, r^2= 4.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.559310 29 C s 292 -1.559310 30 C s + 570 -1.559310 55 C s 584 1.559310 56 C s + 340 -1.402408 35 C py 354 -1.402408 36 C py + 512 1.402408 49 C py 526 1.402408 50 C py + 396 1.306130 39 C py 410 1.306130 40 C py + + Vector 854 Occ=0.000000D+00 E= 3.409042D+00 Symmetry=b2u + MO Center= -3.6D-10, 1.7D-10, 4.1D-14, r^2= 4.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 1.578332 35 C s 352 -1.578332 36 C s + 510 1.578332 49 C s 524 -1.578332 50 C s + 307 -1.377612 31 C px 321 1.377612 32 C px + 543 1.377612 53 C px 557 -1.377612 54 C px + 266 1.030611 28 N py 600 1.030611 57 N py + + Vector 855 Occ=0.000000D+00 E= 3.443479D+00 Symmetry=ag + MO Center= -2.4D-11, -6.6D-12, 1.1D-13, r^2= 6.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.126327 29 C s 292 1.126327 30 C s + 570 1.126327 55 C s 584 1.126327 56 C s + 306 -0.847654 31 C s 320 -0.847654 32 C s + 542 -0.847654 53 C s 556 -0.847654 54 C s + 232 -0.829573 24 C s 246 -0.829573 25 C s + + Vector 856 Occ=0.000000D+00 E= 3.443746D+00 Symmetry=b3u + MO Center= 2.0D-10, -2.0D-10, 1.0D-13, r^2= 6.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 278 1.124511 29 C s 292 1.124511 30 C s + 570 -1.124511 55 C s 584 -1.124511 56 C s + 232 -0.836343 24 C s 246 -0.836343 25 C s + 616 0.836343 60 C s 630 0.836343 61 C s + 306 -0.823779 31 C s 320 -0.823779 32 C s + + Vector 857 Occ=0.000000D+00 E= 3.446067D+00 Symmetry=b1g + MO Center= -1.8D-09, 9.2D-10, 2.6D-14, r^2= 8.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.470304 9 C s 84 -1.470304 10 C s + 778 -1.470304 75 C s 792 1.470304 76 C s + 43 -1.298878 7 C px 57 1.298878 8 C px + 807 -1.298878 77 C px 821 1.298878 78 C px + 100 -1.169810 11 N py 766 1.169810 74 N py + + Vector 858 Occ=0.000000D+00 E= 3.459000D+00 Symmetry=ag + MO Center= 1.9D-10, 2.0D-11, 6.0D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.125693 14 C py 132 -1.125693 15 C py + 734 1.125693 70 C py 748 -1.125693 71 C py + 177 1.094314 20 N px 191 1.094314 21 N px + 234 -1.091232 24 C py 248 1.091232 25 C py + 618 -1.091232 60 C py 632 1.091232 61 C py + + Vector 859 Occ=0.000000D+00 E= 3.459120D+00 Symmetry=b3u + MO Center= 3.7D-10, -2.0D-10, 6.1D-14, r^2= 7.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.122895 14 C py 132 -1.122895 15 C py + 734 -1.122895 70 C py 748 1.122895 71 C py + 177 1.092620 20 N px 191 1.092620 21 N px + 673 1.092620 64 N px 687 1.092620 65 N px + 234 -1.081821 24 C py 248 1.081821 25 C py + + Vector 860 Occ=0.000000D+00 E= 3.472319D+00 Symmetry=b2u + MO Center= 9.3D-09, 2.7D-10, 8.6D-14, r^2= 7.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.514446 9 C s 84 -1.514446 10 C s + 778 1.514446 75 C s 792 -1.514446 76 C s + 43 -1.274033 7 C px 57 1.274033 8 C px + 807 1.274033 77 C px 821 -1.274033 78 C px + 100 -1.101008 11 N py 766 -1.101008 74 N py + + Vector 861 Occ=0.000000D+00 E= 3.510691D+00 Symmetry=b1g + MO Center= -7.6D-09, 4.7D-11, 5.4D-14, r^2= 4.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 -1.592549 39 C py 410 -1.592549 40 C py + 456 1.592549 45 C py 470 1.592549 46 C py + 307 1.552505 31 C px 321 -1.552505 32 C px + 543 1.552505 53 C px 557 -1.552505 54 C px + 266 -1.253464 28 N py 600 1.253464 57 N py + + Vector 862 Occ=0.000000D+00 E= 3.557762D+00 Symmetry=b2u + MO Center= -3.6D-11, 1.2D-10, 8.5D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 394 1.606030 39 C s 408 -1.606030 40 C s + 454 1.606030 45 C s 468 -1.606030 46 C s + 424 -1.573820 42 C s 438 1.573820 43 C s + 339 1.419918 35 C px 353 -1.419918 36 C px + 511 -1.419918 49 C px 525 1.419918 50 C px + + Vector 863 Occ=0.000000D+00 E= 3.623469D+00 Symmetry=b2u + MO Center= 4.6D-09, -2.1D-12, 6.1D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 396 1.536017 39 C py 410 1.536017 40 C py + 456 1.536017 45 C py 470 1.536017 46 C py + 307 -1.270906 31 C px 321 1.270906 32 C px + 543 1.270906 53 C px 557 -1.270906 54 C px + 340 -1.244505 35 C py 354 -1.244505 36 C py + + Vector 864 Occ=0.000000D+00 E= 3.652198D+00 Symmetry=b1g + MO Center= -4.6D-09, 2.9D-11, 1.2D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 338 -1.093231 35 C s 352 1.093231 36 C s + 510 1.093231 49 C s 524 -1.093231 50 C s + 307 1.070301 31 C px 321 -1.070301 32 C px + 543 1.070301 53 C px 557 -1.070301 54 C px + 278 0.994284 29 C s 292 -0.994284 30 C s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 14339.845545355545 0.000000000000 0.000000000000 + 0.000000000000 145931.325740887638 0.000000000000 + 0.000000000000 0.000000000000 160271.171286243130 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -193.000000 -193.000000 386.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 + + 2 2 0 0 -145.351327 -38269.413556 -38269.413556 76393.475784 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -185.725237 -3955.625174 -3955.625174 7725.525112 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -250.843262 -125.421631 -125.421631 0.000000 + + int_init: cando_txs set to always be F + int_init: cando_txs set to always be F + NWChem TDDFT Module + ------------------- + + + p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting + + + General Information + ------------------- + No. of orbitals : 1728 + Alpha orbitals : 864 + Beta orbitals : 864 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 864 + Use of symmetry is : off + Symmetry adaption is : on + Schwarz screening : 0.10D-07 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.00 + CAM-Becke88 Exchange Functional 1.00 + Lee-Yang-Parr Correlation Functional 1.00 + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 386 + Alpha electrons : 193 + Beta electrons : 193 + No. of roots : 5 + Max subspacesize : 5000 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Incore multiple tensor contraction + Davidson threshold : 0.10D-03 + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 757.764 angstrom**3 + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + + Memory Information + ------------------ + Available GA space size is 5706717262 doubles + Available MA space size is 228427356 doubles + Length of a trial vector is 129503 + Estimated peak GA usage is 2624200854 doubles + Estimated peak MA usage is 18000 doubles + + 5 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 193 194 b2u -0.255 -0.056 5.436 + 2 1 192 194 b1g -0.263 -0.056 5.634 + 3 1 191 194 b3u -0.266 -0.056 5.720 + 4 1 190 194 ag -0.266 -0.056 5.730 + 5 1 193 195 b1g -0.255 -0.044 5.765 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 5 0 0.22E+00 0.10+100 125.1 + 2 15 0 0.13E+00 0.40E-01 302.0 + 3 25 0 0.88E-01 0.15E-01 302.2 + 4 35 0 0.59E-01 0.82E-02 302.4 + 5 45 0 0.44E-01 0.59E-02 303.3 + 6 55 0 0.25E-01 0.25E-02 303.6 + 7 65 0 0.15E-01 0.64E-03 303.2 + 8 75 0 0.79E-02 0.23E-03 303.2 + 9 84 1 0.20E-02 0.36E-04 137.2 + 10 92 1 0.78E-03 0.32E-05 133.0 + 11 98 3 0.28E-03 0.54E-06 128.3 + 12 101 4 0.12E-03 0.81E-07 118.6 + 13 102 5 0.64E-04 0.71E-08 112.0 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state ag -2419.325776762573 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet b2u 0.072054817 a.u. 1.9607 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 0.94526 Z 0.00000 + Transition Moments XX 0.00000 XY 0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0429214874 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0429214874 + + sigma_e = 8.3307 Angstrom + sigma_h = 8.3776 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.7110 Angstrom + d_CD1 = 0.0469 Angstrom + d_CD2 = -8.3542 Angstrom + d_CD3 = 4.7110 Angstrom + Pearson C.C. = 0.8410 + + Occ. 174 b2g --- Virt. 200 au 0.06248 X + Occ. 175 b3g --- Virt. 204 b1u -0.05771 X + Occ. 176 b1u --- Virt. 201 b3g 0.07026 X + Occ. 177 au --- Virt. 205 b2g -0.06297 X + Occ. 189 b3g --- Virt. 198 b1u -0.08167 X + Occ. 190 b1u --- Virt. 197 b3g 0.42807 X + Occ. 190 b1u --- Virt. 197 b3g 0.12551 Y + Occ. 191 b2g --- Virt. 196 au 0.44880 X + Occ. 191 b2g --- Virt. 196 au 0.12546 Y + Occ. 191 b2g --- Virt. 200 au 0.05002 X + Occ. 191 b2g --- Virt. 202 au 0.05058 X + Occ. 192 au --- Virt. 195 b2g 0.52205 X + Occ. 192 au --- Virt. 195 b2g 0.10350 Y + Occ. 193 b3g --- Virt. 194 b1u 0.54551 X + Occ. 193 b3g --- Virt. 194 b1u 0.08070 Y + Occ. 193 b3g --- Virt. 198 b1u -0.23625 X + Occ. 193 b3g --- Virt. 198 b1u -0.06542 Y + ---------------------------------------------------------------------------- + Root 2 singlet b1g 0.072523355 a.u. 1.9735 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 0.00000 XY 12.26582 XZ 0.00000 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000003056 + Magnetic Dipole 0.0000027891 + Total Oscillator Strength 0.0000030947 + + sigma_e = 8.3789 Angstrom + sigma_h = 8.4046 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.6610 Angstrom + d_CD1 = 0.0257 Angstrom + d_CD2 = -8.3918 Angstrom + d_CD3 = 4.6610 Angstrom + Pearson C.C. = 0.8458 + + Occ. 174 b2g --- Virt. 201 b3g -0.07245 X + Occ. 175 b3g --- Virt. 205 b2g 0.05814 X + Occ. 176 b1u --- Virt. 200 au -0.05827 X + Occ. 177 au --- Virt. 204 b1u 0.06321 X + Occ. 189 b3g --- Virt. 195 b2g -0.08102 X + Occ. 190 b1u --- Virt. 196 au -0.45243 X + Occ. 190 b1u --- Virt. 196 au -0.12526 Y + Occ. 190 b1u --- Virt. 200 au -0.05240 X + Occ. 190 b1u --- Virt. 202 au -0.05236 X + Occ. 191 b2g --- Virt. 197 b3g -0.43370 X + Occ. 191 b2g --- Virt. 197 b3g -0.12563 Y + Occ. 192 au --- Virt. 194 b1u -0.50015 X + Occ. 192 au --- Virt. 194 b1u -0.08246 Y + Occ. 192 au --- Virt. 198 b1u 0.25432 X + Occ. 192 au --- Virt. 198 b1u 0.06666 Y + Occ. 193 b3g --- Virt. 195 b2g -0.54995 X + Occ. 193 b3g --- Virt. 195 b2g -0.10323 Y + ---------------------------------------------------------------------------- + Root 3 singlet b3u 0.084255242 a.u. 2.2927 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.59610 Y 0.00000 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0199589899 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0199589899 + + sigma_e = 8.3311 Angstrom + sigma_h = 8.3563 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.8209 Angstrom + d_CD1 = 0.0252 Angstrom + d_CD2 = -8.3437 Angstrom + d_CD3 = 4.8209 Angstrom + Pearson C.C. = 0.8331 + + Occ. 177 au --- Virt. 201 b3g -0.06582 X + Occ. 189 b3g --- Virt. 196 au -0.05760 X + Occ. 189 b3g --- Virt. 200 au -0.06380 X + Occ. 190 b1u --- Virt. 195 b2g 0.48744 X + Occ. 190 b1u --- Virt. 195 b2g 0.07428 Y + Occ. 191 b2g --- Virt. 194 b1u 0.47056 X + Occ. 191 b2g --- Virt. 194 b1u 0.05887 Y + Occ. 191 b2g --- Virt. 198 b1u -0.23073 X + Occ. 192 au --- Virt. 197 b3g -0.45879 X + Occ. 192 au --- Virt. 197 b3g -0.09298 Y + Occ. 193 b3g --- Virt. 196 au -0.52315 X + Occ. 193 b3g --- Virt. 196 au -0.09226 Y + ---------------------------------------------------------------------------- + Root 4 singlet ag 0.084923369 a.u. 2.3109 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00000 Y -0.00000 Z 0.00000 + Transition Moments XX 1.72413 XY -0.00000 XZ -0.00000 + Transition Moments YY -1.22803 YZ 0.00000 ZZ 0.00745 + Dipole Oscillator Strength 0.0000000000 + Electric Quadrupole 0.0000000072 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.0000000072 + + sigma_e = 8.3716 Angstrom + sigma_h = 8.3851 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 4.7662 Angstrom + d_CD1 = 0.0135 Angstrom + d_CD2 = -8.3784 Angstrom + d_CD3 = 4.7662 Angstrom + Pearson C.C. = 0.8382 + + Occ. 174 b2g --- Virt. 205 b2g -0.05070 X + Occ. 175 b3g --- Virt. 201 b3g -0.06086 X + Occ. 177 au --- Virt. 200 au -0.06108 X + Occ. 189 b3g --- Virt. 197 b3g -0.08564 X + Occ. 190 b1u --- Virt. 194 b1u 0.48372 X + Occ. 190 b1u --- Virt. 194 b1u 0.05605 Y + Occ. 190 b1u --- Virt. 198 b1u -0.23657 X + Occ. 191 b2g --- Virt. 195 b2g 0.50603 X + Occ. 191 b2g --- Virt. 195 b2g 0.07264 Y + Occ. 192 au --- Virt. 196 au -0.48167 X + Occ. 192 au --- Virt. 196 au -0.09322 Y + Occ. 193 b3g --- Virt. 197 b3g -0.46294 X + Occ. 193 b3g --- Virt. 197 b3g -0.09001 Y + ---------------------------------------------------------------------------- + Root 5 singlet b2u 0.113480846 a.u. 3.0880 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00000 Y 1.34974 Z -0.00000 + Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.1378259230 + Electric Quadrupole 0.0000000000 + Magnetic Dipole 0.0000000000 + Total Oscillator Strength 0.1378259230 + + sigma_e = 4.7102 Angstrom + sigma_h = 6.8348 Angstrom + |d_h->e| = 0.0000 Angstrom + d_exc = 6.3697 Angstrom + d_CD1 = 2.1246 Angstrom + d_CD2 = -5.7725 Angstrom + d_CD3 = 6.3697 Angstrom + Pearson C.C. = 0.4399 + + Occ. 177 au --- Virt. 199 b2g -0.07510 X + Occ. 188 b2g --- Virt. 196 au 0.09699 X + Occ. 188 b2g --- Virt. 200 au -0.08338 X + Occ. 189 b3g --- Virt. 194 b1u -0.27408 X + Occ. 189 b3g --- Virt. 198 b1u -0.18138 X + Occ. 190 b1u --- Virt. 197 b3g -0.24219 X + Occ. 191 b2g --- Virt. 196 au -0.25108 X + Occ. 192 au --- Virt. 195 b2g -0.05307 Y + Occ. 192 au --- Virt. 199 b2g 0.22169 X + Occ. 193 b3g --- Virt. 194 b1u 0.63496 X + Occ. 193 b3g --- Virt. 194 b1u -0.05155 Y + Occ. 193 b3g --- Virt. 198 b1u 0.52921 X + + Target root = 1 + Target symmetry = none + Ground state energy = -2419.325776762573 + Excitation energy = 0.072054817307 + Excited state energy = -2419.253721945266 + + stored tddft:energy -2419.2537219452661 + fn_civecs: ./p2ta-vem-ri.civecs_singlet + open iostat 0 + + CI vectors are stored in ./p2ta-vem-ri.civecs_singlet + + + NWChem TDDFT Gradient Module + ---------------------------- + + + int_init: cando_txs set to always be F + int_init: cando_txs set to always be F + ./p2ta-vem-ri.civecs_singlet + in cosmo_initialize ... + calling solv_data for solv:dmso + + solvent parameters + solvname_short: dmso + solvname_long: dimethylsulfoxide + dielec: 46.8260 + dielecinf: 2.0079 + nonaqueous SMD model solvent descriptors + dielec: 46.8260 + sola: 0.0000 + solb: 0.8800 + solc: 0.0000 + solg: 61.7800 + solh: 0.0000 + soln: 1.4170 + + van der Waals surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -24.14363160 -2.55902249 0.00000000 1.200 + 2 -24.14363160 2.55902249 0.00000000 1.200 + 3 -22.53939260 -1.27403438 0.00000000 1.850 + 4 -22.53939260 1.27403438 0.00000000 1.850 + 5 -20.62731559 -5.98910113 0.00000000 1.200 + 6 -20.62731559 5.98910113 0.00000000 1.200 + 7 -19.89984972 -2.03995295 0.00000000 1.850 + 8 -19.89984972 2.03995295 0.00000000 1.850 + 9 -19.13913992 -4.56288207 0.00000000 1.850 + 10 -19.13913992 4.56288207 0.00000000 1.850 + 11 -18.33900250 0.00000000 0.00000000 1.890 + 12 -17.11214248 -9.64951356 0.00000000 1.200 + 13 -17.11214248 9.64951356 0.00000000 1.200 + 14 -16.67674415 -5.45777918 0.00000000 1.850 + 15 -16.67674415 5.45777918 0.00000000 1.850 + 16 -15.84899885 -8.02982550 0.00000000 1.850 + 17 -15.84899885 8.02982550 0.00000000 1.850 + 18 -14.56318155 -2.05661185 0.00000000 1.200 + 19 -14.56318155 2.05661185 0.00000000 1.200 + 20 -14.54605729 -3.98659059 0.00000000 1.890 + 21 -14.54605729 3.98659059 0.00000000 1.890 + 22 -13.26886156 -8.03518743 0.00000000 1.850 + 23 -13.26886156 8.03518743 0.00000000 1.850 + 24 -12.43102269 -5.46592885 0.00000000 1.850 + 25 -12.43102269 5.46592885 0.00000000 1.850 + 26 -12.00931985 -9.65721935 0.00000000 1.200 + 27 -12.00931985 9.65721935 0.00000000 1.200 + 28 -10.69282476 0.00000000 0.00000000 1.890 + 29 -9.95223349 -4.59147379 0.00000000 1.850 + 30 -9.95223349 4.59147379 0.00000000 1.850 + 31 -9.19250194 -2.08868209 0.00000000 1.850 + 32 -9.19250194 2.08868209 0.00000000 1.850 + 33 -8.44402683 -5.99606269 0.00000000 1.200 + 34 -8.44402683 5.99606269 0.00000000 1.200 + 35 -6.52233904 -1.35448310 0.00000000 1.850 + 36 -6.52233904 1.35448310 0.00000000 1.850 + 37 -4.50040525 -2.73535752 0.00000000 1.890 + 38 -4.50040525 2.73535752 0.00000000 1.890 + 39 -2.28808117 -1.35847964 0.00000000 1.850 + 40 -2.28808117 1.35847964 0.00000000 1.850 + 41 0.00000000 -4.70937134 0.00000000 1.200 + 42 0.00000000 -2.65092222 0.00000000 1.850 + 43 0.00000000 2.65092222 0.00000000 1.850 + 44 0.00000000 4.70937134 0.00000000 1.200 + 45 2.28808117 -1.35847964 0.00000000 1.850 + 46 2.28808117 1.35847964 0.00000000 1.850 + 47 4.50040525 -2.73535752 0.00000000 1.890 + 48 4.50040525 2.73535752 0.00000000 1.890 + 49 6.52233904 -1.35448310 0.00000000 1.850 + 50 6.52233904 1.35448310 0.00000000 1.850 + 51 8.44402683 -5.99606269 0.00000000 1.200 + 52 8.44402683 5.99606269 0.00000000 1.200 + 53 9.19250194 -2.08868209 0.00000000 1.850 + 54 9.19250194 2.08868209 0.00000000 1.850 + 55 9.95223349 -4.59147379 0.00000000 1.850 + 56 9.95223349 4.59147379 0.00000000 1.850 + 57 10.69282476 0.00000000 0.00000000 1.890 + 58 12.00931985 -9.65721935 0.00000000 1.200 + 59 12.00931985 9.65721935 0.00000000 1.200 + 60 12.43102269 -5.46592885 0.00000000 1.850 + 61 12.43102269 5.46592885 0.00000000 1.850 + 62 13.26886156 -8.03518743 0.00000000 1.850 + 63 13.26886156 8.03518743 0.00000000 1.850 + 64 14.54605729 -3.98659059 0.00000000 1.890 + 65 14.54605729 3.98659059 0.00000000 1.890 + 66 14.56318155 -2.05661185 0.00000000 1.200 + 67 14.56318155 2.05661185 0.00000000 1.200 + 68 15.84899885 -8.02982550 0.00000000 1.850 + 69 15.84899885 8.02982550 0.00000000 1.850 + 70 16.67674415 -5.45777918 0.00000000 1.850 + 71 16.67674415 5.45777918 0.00000000 1.850 + 72 17.11214248 -9.64951356 0.00000000 1.200 + 73 17.11214248 9.64951356 0.00000000 1.200 + 74 18.33900250 0.00000000 0.00000000 1.890 + 75 19.13913992 -4.56288207 0.00000000 1.850 + 76 19.13913992 4.56288207 0.00000000 1.850 + 77 19.89984972 -2.03995295 0.00000000 1.850 + 78 19.89984972 2.03995295 0.00000000 1.850 + 79 20.62731559 -5.98910113 0.00000000 1.200 + 80 20.62731559 5.98910113 0.00000000 1.200 + 81 22.53939260 -1.27403438 0.00000000 1.850 + 82 22.53939260 1.27403438 0.00000000 1.850 + 83 24.14363160 -2.55902249 0.00000000 1.200 + 84 24.14363160 2.55902249 0.00000000 1.200 + number of segments per atom = 128 + number of points per atom = 128 + atom ( nspa, nppa ) + ---------------------- + 1 ( 54, 0 ) 0 + 2 ( 54, 0 ) 0 + 3 ( 52, 0 ) 0 + 4 ( 52, 0 ) 0 + 5 ( 56, 0 ) 0 + 6 ( 56, 0 ) 0 + 7 ( 24, 0 ) 0 + 8 ( 24, 0 ) 0 + 9 ( 46, 0 ) 0 + 10 ( 46, 0 ) 0 + 11 ( 40, 0 ) 0 + 12 ( 54, 0 ) 0 + 13 ( 54, 0 ) 0 + 14 ( 30, 0 ) 0 + 15 ( 30, 0 ) 0 + 16 ( 50, 0 ) 0 + 17 ( 50, 0 ) 0 + 18 ( 14, 0 ) 0 + 19 ( 14, 0 ) 0 + 20 ( 40, 0 ) 0 + 21 ( 40, 0 ) 0 + 22 ( 50, 0 ) 0 + 23 ( 50, 0 ) 0 + 24 ( 30, 0 ) 0 + 25 ( 30, 0 ) 0 + 26 ( 54, 0 ) 0 + 27 ( 54, 0 ) 0 + 28 ( 40, 0 ) 0 + 29 ( 42, 0 ) 0 + 30 ( 42, 0 ) 0 + 31 ( 26, 0 ) 0 + 32 ( 26, 0 ) 0 + 33 ( 52, 0 ) 0 + 34 ( 52, 0 ) 0 + 35 ( 26, 0 ) 0 + 36 ( 26, 0 ) 0 + 37 ( 58, 0 ) 0 + 38 ( 58, 0 ) 0 + 39 ( 26, 0 ) 0 + 40 ( 26, 0 ) 0 + 41 ( 48, 0 ) 0 + 42 ( 36, 0 ) 0 + 43 ( 36, 0 ) 0 + 44 ( 48, 0 ) 0 + 45 ( 26, 0 ) 0 + 46 ( 26, 0 ) 0 + 47 ( 58, 0 ) 0 + 48 ( 58, 0 ) 0 + 49 ( 26, 0 ) 0 + 50 ( 26, 0 ) 0 + 51 ( 52, 0 ) 0 + 52 ( 52, 0 ) 0 + 53 ( 26, 0 ) 0 + 54 ( 26, 0 ) 0 + 55 ( 42, 0 ) 0 + 56 ( 42, 0 ) 0 + 57 ( 40, 0 ) 0 + 58 ( 54, 0 ) 0 + 59 ( 54, 0 ) 0 + 60 ( 30, 0 ) 0 + 61 ( 30, 0 ) 0 + 62 ( 50, 0 ) 0 + 63 ( 50, 0 ) 0 + 64 ( 40, 0 ) 0 + 65 ( 40, 0 ) 0 + 66 ( 14, 0 ) 0 + 67 ( 14, 0 ) 0 + 68 ( 50, 0 ) 0 + 69 ( 50, 0 ) 0 + 70 ( 30, 0 ) 0 + 71 ( 30, 0 ) 0 + 72 ( 54, 0 ) 0 + 73 ( 54, 0 ) 0 + 74 ( 40, 0 ) 0 + 75 ( 46, 0 ) 0 + 76 ( 46, 0 ) 0 + 77 ( 24, 0 ) 0 + 78 ( 24, 0 ) 0 + 79 ( 56, 0 ) 0 + 80 ( 56, 0 ) 0 + 81 ( 52, 0 ) 0 + 82 ( 52, 0 ) 0 + 83 ( 54, 0 ) 0 + 84 ( 54, 0 ) 0 + number of -cosmo- surface points = 3464 + molecular surface = 715.772 angstrom**2 + molecular volume = 757.764 angstrom**3 + nat: 84 + ixmem: 360248 + calling mnsol_interface() + G(SMD-CDS) energy (kcal/mol) = -0.683 + SMD-CDS SASA (angstrom**2) = 768.830 + + p2ta_VEMExc_StressTest: Porphyrin in DMSO with RI fitting + + + Calculated gradients of: + Number of Singlet roots 1 + Singlet roots 1 + + Start at time cpu: 13394.7s wall: 13394.7s + + nroot: 1 +TDDFT Energy Check( 1) = 0.07205481729849 + + +Iterative solution of linear equations + No. of variables 129503 + No. of equations 1 + Maximum subspace 40 + Iterations 250 + Convergence 1.0D-05 + Start time 13944.3 + + + iter nsub residual time + ---- ------ -------- --------- + 1 1 4.14D-03 14057.2 + 2 2 1.90D-03 14169.3 + 3 3 1.50D-03 14281.1 + 4 4 1.17D-03 14391.8 + 5 5 5.09D-04 14503.0 + 6 6 3.10D-04 14614.9 + 7 7 1.24D-04 14727.3 + 8 8 3.39D-05 14839.6 + 9 9 1.56D-05 14950.4 + 10 10 5.59D-06 15060.9 + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + Multipole analysis of the density + --------------------------------- + + L x y z total + - - - - ----- + 0 0 0 0 -0.000000 + + 1 1 0 0 0.000000 + 1 0 1 0 -0.000000 + 1 0 0 1 -0.000000 + + 2 2 0 0 -140.293209 + 2 1 1 0 0.000000 + 2 1 0 1 0.000000 + 2 0 2 0 -187.134153 + 2 0 1 1 -0.000000 + 2 0 0 2 -250.779361 + + + No. of electrons (tr(P*S)): 0.3860000E+03 + + + COSMO-VEM solvation results + --------------------------- + Reference for the VEM model: + Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; + Scalmani, G.; Frisch, M. J. Chem. Sci. 2011, 2, 2143 + + excitation spectrum data: GS = initial state, ES = final state + iteration #3 + (1) GS equilibrium total free energy = -2419.3248721878 + (2) GS polarization free energy = -0.0459728374 ( -1.2510 eV) + (3) GSRF ES total free energy = -2419.2527091102 + (4) GSRF ES polarization free energy = -0.0452697067 ( -1.2319 eV) + (5) GSRF excitation energy (3) - (1) = 0.0721630777 ( 1.9637 eV) + (6) VEM ES total free energy = -2419.2527897028 + (7) VEM ES polarization free energy = -0.0452973745 ( -1.2326 eV) + (8) fast polarization component of (7) = -0.0232473263 ( -0.6326 eV) + (9) 1/2 * delV * delQdyn term = -0.0000276678 ( -0.0008 eV) + (10) VEM vertical excitation energy (6) - (1) = 0.0720824851 ( 1.9615 eV) + + VEM vertical excitation energy converged + + TDDFT Gradient time cpu: 2196.6s wall: 2196.6s + + Task times cpu: 15591.0s wall: 15591.0s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 120, address 0x56413109bf00: + type of elements: double precision + number of elements: 56901940 + address of client space: 0x56413109bf80 + index for client space: 12389859 + total number of bytes: 455215656 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 0 + maximum number of blocks 29 113 + current total bytes 455215656 0 + maximum total bytes 456530208 208978440 + maximum total K-bytes 456531 208979 + maximum total M-bytes 457 209 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, + N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami, + A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, + D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, + M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, + J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 15591.6s wall: 15591.6s