From 372b90c17963097462a768e7f6e2808578bd1a56 Mon Sep 17 00:00:00 2001 From: edoapra Date: Thu, 30 Apr 2026 14:08:04 -0700 Subject: [PATCH] test for ma basis --- QA/doqmtests.mpi | 2 + QA/tests/dft_napht_masvp/dft_napht_masvp.nw | 34 + QA/tests/dft_napht_masvp/dft_napht_masvp.out | 16841 +++++++++++++++++ 3 files changed, 16877 insertions(+) create mode 100644 QA/tests/dft_napht_masvp/dft_napht_masvp.nw create mode 100644 QA/tests/dft_napht_masvp/dft_napht_masvp.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 85fafe3425..3a22df6194 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -618,6 +618,8 @@ fi let "myexit+=$?" ./runtests.mpi.unix procs $np dft_boron_imom let "myexit+=$?" +./runtests.mpi.unix procs $np dft_napht_masvp +let "myexit+=$?" #--- if we only want quick tests get out now! if [[ "$what" == "fast" ]]; then echo diff --git a/QA/tests/dft_napht_masvp/dft_napht_masvp.nw b/QA/tests/dft_napht_masvp/dft_napht_masvp.nw new file mode 100644 index 0000000000..57a8add461 --- /dev/null +++ b/QA/tests/dft_napht_masvp/dft_napht_masvp.nw @@ -0,0 +1,34 @@ + echo +start + title "naphthalene in ma-SVP basis set" + + geometry# units au + C 2.4044 0.7559 0.0000 + C 2.4328 -0.6584 0.0000 + C 1.2672 -1.3753 0.0000 + C 0.0142 -0.7050 0.0000 + C -0.0142 0.7048 0.0000 + C 1.2108 1.4252 0.0000 + C -1.2672 1.3754 0.0000 + C -2.4328 0.6585 0.0000 + C -2.4043 -0.7558 0.0000 + C -1.2108 -1.4254 0.0000 + H 3.3509 1.3062 0.0000 + H 3.4006 -1.1703 0.0000 + H 1.2810 -2.4710 0.0000 + H 1.1803 2.5206 0.0000 + H -1.2808 2.4710 0.0000 + H -3.4008 1.1701 0.0000 + H -3.3508 -1.3060 0.0000 + H -1.1805 -2.5207 0.0000 + end + + basis "ao basis" spherical + * library ma-svp + end + + dft + xc M06-2X + end + + task dft optimize diff --git a/QA/tests/dft_napht_masvp/dft_napht_masvp.out b/QA/tests/dft_napht_masvp/dft_napht_masvp.out new file mode 100644 index 0000000000..c4bed03a69 --- /dev/null +++ b/QA/tests/dft_napht_masvp/dft_napht_masvp.out @@ -0,0 +1,16841 @@ + argument 1 = /Users/edo/nwchem/nwchem-hwloc/QA/tests/dft_napht_masvp/dft_napht_masvp.nw + NWChem w/ OpenMP: # of HW cores = 8 + NWChem w/ OpenMP: nprocs/node = 2 + NWChem w/ OpenMP: maximum threads = 2 + + + +============================== echo of input deck ============================== + echo +start + title "naphthalene in ma-SVP basis set" + + geometry# units au + C 2.4044 0.7559 0.0000 + C 2.4328 -0.6584 0.0000 + C 1.2672 -1.3753 0.0000 + C 0.0142 -0.7050 0.0000 + C -0.0142 0.7048 0.0000 + C 1.2108 1.4252 0.0000 + C -1.2672 1.3754 0.0000 + C -2.4328 0.6585 0.0000 + C -2.4043 -0.7558 0.0000 + C -1.2108 -1.4254 0.0000 + H 3.3509 1.3062 0.0000 + H 3.4006 -1.1703 0.0000 + H 1.2810 -2.4710 0.0000 + H 1.1803 2.5206 0.0000 + H -1.2808 2.4710 0.0000 + H -3.4008 1.1701 0.0000 + H -3.3508 -1.3060 0.0000 + H -1.1805 -2.5207 0.0000 + end + + basis "ao basis" spherical + * library ma-svp + end + + dft + xc M06-2X + end + + task dft optimize +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.3.1 + -------------------------------------------------------- + + + 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 = WD86392 + program = /Users/edo/nwchem/nwchem-hwloc/bin/MACX64/nwchem + date = Thu Apr 30 14:02:29 2026 + + compiled = Thu_Apr_23_11:50:52_2026 + source = /Users/edo/nwchem/nwchem-hwloc + nwchem branch = 7.3.1 + nwchem revision = v7.2.0-beta1-1834-g55511e7cce + ga revision = 5.9.2 + use scalapack = T + input = /Users/edo/nwchem/nwchem-hwloc/QA/tests/dft_napht_masvp/dft_napht_masvp.nw + prefix = dft_napht_masvp. + data base = ./dft_napht_masvp.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + naphthalene in ma-SVP basis set + ------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + D2H symmetry 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 C 6.0000 0.70729306 -2.41906526 0.00000000 + 2 C 6.0000 -0.70729306 -2.41906526 0.00000000 + 3 C 6.0000 -1.40060892 -1.23925169 0.00000000 + 4 C 6.0000 -0.70504301 0.00000000 0.00000000 + 5 C 6.0000 0.70504301 0.00000000 0.00000000 + 6 C 6.0000 1.40060892 -1.23925169 0.00000000 + 7 C 6.0000 1.40060892 1.23925169 0.00000000 + 8 C 6.0000 0.70729306 2.41906526 0.00000000 + 9 C 6.0000 -0.70729306 2.41906526 0.00000000 + 10 C 6.0000 -1.40060892 1.23925169 0.00000000 + 11 H 1.0000 1.23840086 -3.37645880 0.00000000 + 12 H 1.0000 -1.23840086 -3.37645880 0.00000000 + 13 H 1.0000 -2.49633081 -1.23090036 0.00000000 + 14 H 1.0000 2.49633081 -1.23090036 0.00000000 + 15 H 1.0000 2.49633081 1.23090036 0.00000000 + 16 H 1.0000 1.23840086 3.37645880 0.00000000 + 17 H 1.0000 -1.23840086 3.37645880 0.00000000 + 18 H 1.0000 -2.49633081 1.23090036 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 458.7150556667 + + 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 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.41459 + 2 Stretch 1 6 1.36845 + 3 Stretch 1 11 1.09484 + 4 Stretch 2 3 1.36845 + 5 Stretch 2 12 1.09484 + 6 Stretch 3 4 1.42111 + 7 Stretch 3 13 1.09575 + 8 Stretch 4 5 1.41009 + 9 Stretch 4 10 1.42111 + 10 Stretch 5 6 1.42111 + 11 Stretch 5 7 1.42111 + 12 Stretch 6 14 1.09575 + 13 Stretch 7 8 1.36845 + 14 Stretch 7 15 1.09575 + 15 Stretch 8 9 1.41459 + 16 Stretch 8 16 1.09484 + 17 Stretch 9 10 1.36845 + 18 Stretch 9 17 1.09484 + 19 Stretch 10 18 1.09575 + 20 Bend 1 2 3 120.44057 + 21 Bend 1 2 12 119.01904 + 22 Bend 1 6 5 120.25485 + 23 Bend 1 6 14 120.87725 + 24 Bend 2 1 6 120.44057 + 25 Bend 2 1 11 119.01904 + 26 Bend 2 3 4 120.25485 + 27 Bend 2 3 13 120.87725 + 28 Bend 3 2 12 120.54040 + 29 Bend 3 4 5 119.30458 + 30 Bend 3 4 10 121.39084 + 31 Bend 4 3 13 118.86789 + 32 Bend 4 5 6 119.30458 + 33 Bend 4 5 7 119.30458 + 34 Bend 4 10 9 120.25485 + 35 Bend 4 10 18 118.86789 + 36 Bend 5 4 10 119.30458 + 37 Bend 5 6 14 118.86789 + 38 Bend 5 7 8 120.25485 + 39 Bend 5 7 15 118.86789 + 40 Bend 6 1 11 120.54040 + 41 Bend 6 5 7 121.39084 + 42 Bend 7 8 9 120.44057 + 43 Bend 7 8 16 120.54040 + 44 Bend 8 7 15 120.87725 + 45 Bend 8 9 10 120.44057 + 46 Bend 8 9 17 119.01904 + 47 Bend 9 8 16 119.01904 + 48 Bend 9 10 18 120.87725 + 49 Bend 10 9 17 120.54040 + 50 Torsion 1 2 3 4 0.00000 + 51 Torsion 1 2 3 13 180.00000 + 52 Torsion 1 6 5 4 0.00000 + 53 Torsion 1 6 5 7 180.00000 + 54 Torsion 2 1 6 5 0.00000 + 55 Torsion 2 1 6 14 180.00000 + 56 Torsion 2 3 4 5 0.00000 + 57 Torsion 2 3 4 10 180.00000 + 58 Torsion 3 2 1 6 0.00000 + 59 Torsion 3 2 1 11 180.00000 + 60 Torsion 3 4 5 6 0.00000 + 61 Torsion 3 4 5 7 180.00000 + 62 Torsion 3 4 10 9 180.00000 + 63 Torsion 3 4 10 18 0.00000 + 64 Torsion 4 3 2 12 180.00000 + 65 Torsion 4 5 6 14 180.00000 + 66 Torsion 4 5 7 8 0.00000 + 67 Torsion 4 5 7 15 180.00000 + 68 Torsion 4 10 9 8 0.00000 + 69 Torsion 4 10 9 17 180.00000 + 70 Torsion 5 4 3 13 180.00000 + 71 Torsion 5 4 10 9 0.00000 + 72 Torsion 5 4 10 18 180.00000 + 73 Torsion 5 6 1 11 180.00000 + 74 Torsion 5 7 8 9 0.00000 + 75 Torsion 5 7 8 16 180.00000 + 76 Torsion 6 1 2 12 180.00000 + 77 Torsion 6 5 4 10 180.00000 + 78 Torsion 6 5 7 8 180.00000 + 79 Torsion 6 5 7 15 0.00000 + 80 Torsion 7 5 4 10 -0.00000 + 81 Torsion 7 5 6 14 0.00000 + 82 Torsion 7 8 9 10 0.00000 + 83 Torsion 7 8 9 17 180.00000 + 84 Torsion 8 9 10 18 180.00000 + 85 Torsion 9 8 7 15 180.00000 + 86 Torsion 10 4 3 13 0.00000 + 87 Torsion 10 9 8 16 180.00000 + 88 Torsion 11 1 2 12 0.00000 + 89 Torsion 11 1 6 14 0.00000 + 90 Torsion 12 2 3 13 0.00000 + 91 Torsion 15 7 8 16 0.00000 + 92 Torsion 16 8 9 17 -0.00000 + 93 Torsion 17 9 10 18 0.00000 + + + XYZ format geometry + ------------------- + 18 + geometry + C 0.70729306 -2.41906526 0.00000000 + C -0.70729306 -2.41906526 0.00000000 + C -1.40060892 -1.23925169 0.00000000 + C -0.70504301 0.00000000 0.00000000 + C 0.70504301 0.00000000 0.00000000 + C 1.40060892 -1.23925169 0.00000000 + C 1.40060892 1.23925169 0.00000000 + C 0.70729306 2.41906526 0.00000000 + C -0.70729306 2.41906526 0.00000000 + C -1.40060892 1.23925169 0.00000000 + H 1.23840086 -3.37645880 0.00000000 + H -1.23840086 -3.37645880 0.00000000 + H -2.49633081 -1.23090036 0.00000000 + H 2.49633081 -1.23090036 0.00000000 + H 2.49633081 1.23090036 0.00000000 + H 1.23840086 3.37645880 0.00000000 + H -1.23840086 3.37645880 0.00000000 + H -2.49633081 1.23090036 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 C | 2.67318 | 1.41459 + 3 C | 2 C | 2.58599 | 1.36845 + 4 C | 3 C | 2.68551 | 1.42111 + 5 C | 4 C | 2.66468 | 1.41009 + 6 C | 1 C | 2.58599 | 1.36845 + 6 C | 5 C | 2.68551 | 1.42111 + 7 C | 5 C | 2.68551 | 1.42111 + 8 C | 7 C | 2.58599 | 1.36845 + 9 C | 8 C | 2.67318 | 1.41459 + 10 C | 4 C | 2.68551 | 1.42111 + 10 C | 9 C | 2.58599 | 1.36845 + 11 H | 1 C | 2.06895 | 1.09484 + 12 H | 2 C | 2.06895 | 1.09484 + 13 H | 3 C | 2.07067 | 1.09575 + 14 H | 6 C | 2.07067 | 1.09575 + 15 H | 7 C | 2.07067 | 1.09575 + 16 H | 8 C | 2.06895 | 1.09484 + 17 H | 9 C | 2.06895 | 1.09484 + 18 H | 10 C | 2.07067 | 1.09575 + ------------------------------------------------------------------------------ + number of included internuclear distances: 19 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 C | 6 C | 120.44 + 2 C | 1 C | 11 H | 119.02 + 6 C | 1 C | 11 H | 120.54 + 1 C | 2 C | 3 C | 120.44 + 1 C | 2 C | 12 H | 119.02 + 3 C | 2 C | 12 H | 120.54 + 2 C | 3 C | 4 C | 120.25 + 2 C | 3 C | 13 H | 120.88 + 4 C | 3 C | 13 H | 118.87 + 3 C | 4 C | 5 C | 119.30 + 3 C | 4 C | 10 C | 121.39 + 5 C | 4 C | 10 C | 119.30 + 4 C | 5 C | 6 C | 119.30 + 4 C | 5 C | 7 C | 119.30 + 6 C | 5 C | 7 C | 121.39 + 1 C | 6 C | 5 C | 120.25 + 1 C | 6 C | 14 H | 120.88 + 5 C | 6 C | 14 H | 118.87 + 5 C | 7 C | 8 C | 120.25 + 5 C | 7 C | 15 H | 118.87 + 8 C | 7 C | 15 H | 120.88 + 7 C | 8 C | 9 C | 120.44 + 7 C | 8 C | 16 H | 120.54 + 9 C | 8 C | 16 H | 119.02 + 8 C | 9 C | 10 C | 120.44 + 8 C | 9 C | 17 H | 119.02 + 10 C | 9 C | 17 H | 120.54 + 4 C | 10 C | 9 C | 120.25 + 4 C | 10 C | 18 H | 118.87 + 9 C | 10 C | 18 H | 120.88 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * ma-svp on all atoms + + + + + NWChem Geometry Optimization + ---------------------------- + + + + + naphthalene in ma-SVP basis set + + + no constraints, skipping 0.0000000000000000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 40 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + 16 17 18 19 20 + 21 22 23 24 25 + 26 27 28 29 30 + 31 32 33 34 35 + 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 50 + 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + 66 67 68 69 70 + 71 72 73 74 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + 91 92 93 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.70729306 -2.41906526 0.00000000 + 2 C 6.0000 -0.70729306 -2.41906526 0.00000000 + 3 C 6.0000 -1.40060892 -1.23925169 0.00000000 + 4 C 6.0000 -0.70504301 0.00000000 0.00000000 + 5 C 6.0000 0.70504301 0.00000000 0.00000000 + 6 C 6.0000 1.40060892 -1.23925169 0.00000000 + 7 C 6.0000 1.40060892 1.23925169 0.00000000 + 8 C 6.0000 0.70729306 2.41906526 0.00000000 + 9 C 6.0000 -0.70729306 2.41906526 0.00000000 + 10 C 6.0000 -1.40060892 1.23925169 0.00000000 + 11 H 1.0000 1.23840086 -3.37645880 0.00000000 + 12 H 1.0000 -1.23840086 -3.37645880 0.00000000 + 13 H 1.0000 -2.49633081 -1.23090036 0.00000000 + 14 H 1.0000 2.49633081 -1.23090036 0.00000000 + 15 H 1.0000 2.49633081 1.23090036 0.00000000 + 16 H 1.0000 1.23840086 3.37645880 0.00000000 + 17 H 1.0000 -1.23840086 3.37645880 0.00000000 + 18 H 1.0000 -2.49633081 1.23090036 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 458.7150556667 + + 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 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.23840170E+03 0.005457 + 1 S 1.86290050E+02 0.040638 + 1 S 4.22511760E+01 0.180256 + 1 S 1.16765580E+01 0.463151 + 1 S 3.59305060E+00 0.440872 + + 2 S 4.02451470E-01 1.000000 + + 3 S 1.30901830E-01 1.000000 + + 4 P 9.46809710E+00 0.038388 + 4 P 2.01035450E+00 0.211170 + 4 P 5.47710050E-01 0.513282 + + 5 P 1.52686140E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + 7 S 4.36339420E-02 1.000000 + + 8 P 5.08953790E-02 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30107010E+01 0.019682 + 1 S 1.96225720E+00 0.137965 + 1 S 4.44537960E-01 0.478319 + + 2 S 1.21949620E-01 1.000000 + + 3 P 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + 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. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + 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 50 iters 50 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 + + + WARNING : Found 2 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 2.37007E-06 + Largest S eigenvalue : 3.77607E-06 + + + !! The overlap matrix has 2 vectors deemed linearly dependent with + eigenvalues: + 2.37D-06 3.78D-06 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -380.25046868 + + Non-variational initial energy + ------------------------------ + + Total energy = -387.913544 + 1-e energy = -1418.399090 + 2-e energy = 571.770490 + HOMO = -0.265258 + LUMO = -0.064965 + + + 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 ag 2 b2u 3 b3u 4 ag 5 b1g + 6 b3u 7 b2u 8 ag 9 b1g 10 b3u + 11 ag 12 b2u 13 b3u 14 ag 15 b1g + 16 b2u 17 b3u 18 ag 19 b1g 20 b2u + 21 ag 22 b3u 23 ag 24 b1u 25 b1g + 26 b2u 27 b3u 28 b3g 29 b2u 30 b1g + 31 ag 32 b2g 33 b1u 34 au 35 b3g + 36 b2g 37 b1u 38 ag 39 b2u 40 b3u + 41 ag 42 b1g 43 ag 44 au + + Time after variat. SCF: 0.9 + Time prior to 1st pass: 0.9 + + Grid_pts file = ./dft_napht_masvp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 253312716 + + Grid integrated density: 67.992525524242 + Requested integration accuracy: 0.10E-05 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 242 + Stack Space remaining (MW): 26.21 26212740 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -385.3711800374 -8.44D+02 1.27D-02 4.43D-01 1.7 + d= 0,ls=0.0,diis 2 -385.4433428795 -7.22D-02 2.91D-03 1.40D-02 2.5 + d= 0,ls=0.0,diis 3 -385.4451339888 -1.79D-03 7.57D-04 3.98D-03 3.4 + d= 0,ls=0.0,diis 4 -385.4445452511 5.89D-04 9.21D-04 6.49D-04 4.2 + d= 0,ls=0.0,diis 5 -385.4446544024 -1.09D-04 5.03D-04 6.71D-05 5.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -385.4446670957 -1.27D-05 1.52D-04 1.39D-05 5.9 + d= 0,ls=0.0,diis 7 -385.4446690952 -2.00D-06 5.85D-05 1.18D-06 6.7 + d= 0,ls=0.0,diis 8 -385.4446690638 3.14D-08 8.37D-06 1.60D-06 7.5 + + + Total DFT energy = -385.444669063794 + One electron energy = -1427.051327058371 + Coulomb energy = 639.853021753295 + Exchange-Corr. energy = -56.961419425411 + Nuclear repulsion energy = 458.715055666693 + + Numeric. integr. density = 67.999992994345 + + Total iterative time = 6.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 1.0 1.0 + b1g 6.0 6.0 + b1u 2.0 2.0 + b2g 1.0 1.0 + b2u 7.0 7.0 + b3g 1.0 1.0 + b3u 7.0 7.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.056752D+01 Symmetry=ag + MO Center= 1.2D-16, 3.9D-18, 3.7D-37, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.696645 4 C s 73 0.696645 5 C s + 69 -0.122541 4 C s 87 -0.122541 5 C s + 51 0.060334 3 C s 105 0.060334 6 C s + 123 0.060334 7 C s 177 0.060334 10 C s + 37 0.045698 3 C s 91 0.045698 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.056687D+01 Symmetry=b3u + MO Center= 9.8D-17, -2.5D-18, -9.7D-37, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.695193 4 C s 73 -0.695193 5 C s + 70 -0.064853 4 C px 88 -0.064853 5 C px + 37 0.053684 3 C s 91 -0.053684 6 C s + 109 -0.053684 7 C s 163 0.053684 10 C s + 56 0.032508 4 C s 74 -0.032508 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.056324D+01 Symmetry=b2u + MO Center= 1.4D-17, 4.6D-16, -1.0D-34, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.442595 3 C s 91 0.442595 6 C s + 109 -0.442595 7 C s 163 -0.442595 10 C s + 1 0.220953 1 C s 19 0.220953 2 C s + 127 -0.220953 8 C s 145 -0.220953 9 C s + 51 -0.068077 3 C s 105 -0.068077 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.056320D+01 Symmetry=b1g + MO Center= -2.5D-12, -2.1D-11, 5.0D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.474887 3 C s 91 -0.474887 6 C s + 109 0.474887 7 C s 163 -0.474887 10 C s + 1 -0.138136 1 C s 19 0.138136 2 C s + 127 0.138136 8 C s 145 -0.138136 9 C s + 71 -0.078840 4 C py 89 0.078840 5 C py + + Vector 5 Occ=2.000000D+00 E=-1.056319D+01 Symmetry=ag + MO Center= -1.8D-16, -2.5D-16, 5.1D-29, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.439648 3 C s 91 0.439648 6 C s + 109 0.439648 7 C s 163 0.439648 10 C s + 1 0.222936 1 C s 19 0.222936 2 C s + 127 0.222936 8 C s 145 0.222936 9 C s + 69 -0.076559 4 C s 87 -0.076559 5 C s + + Vector 6 Occ=2.000000D+00 E=-1.056315D+01 Symmetry=b3u + MO Center= -7.7D-17, 2.2D-11, -3.3D-29, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.471923 3 C s 91 -0.471923 6 C s + 109 -0.471923 7 C s 163 0.471923 10 C s + 1 -0.137954 1 C s 19 0.137954 2 C s + 127 -0.137954 8 C s 145 0.137954 9 C s + 55 -0.075410 4 C s 73 0.075410 5 C s + + Vector 7 Occ=2.000000D+00 E=-1.056216D+01 Symmetry=b2u + MO Center= -6.8D-13, -4.3D-10, 5.7D-17, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.442605 1 C s 19 0.442605 2 C s + 127 -0.442605 8 C s 145 -0.442605 9 C s + 37 -0.220775 3 C s 91 -0.220775 6 C s + 109 0.220775 7 C s 163 0.220775 10 C s + 15 -0.026980 1 C s 33 -0.026980 2 C s + + Vector 8 Occ=2.000000D+00 E=-1.056214D+01 Symmetry=ag + MO Center= -9.8D-17, 4.3D-10, -3.1D-28, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.441637 1 C s 19 0.441637 2 C s + 127 0.441637 8 C s 145 0.441637 9 C s + 37 -0.222020 3 C s 91 -0.222020 6 C s + 109 -0.222020 7 C s 163 -0.222020 10 C s + 51 0.046562 3 C s 69 -0.046463 4 C s + + Vector 9 Occ=2.000000D+00 E=-1.056165D+01 Symmetry=b1g + MO Center= 3.1D-12, 5.9D-10, 3.0D-19, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.474795 1 C s 19 -0.474795 2 C s + 127 -0.474795 8 C s 145 0.474795 9 C s + 37 0.137947 3 C s 91 -0.137947 6 C s + 109 0.137947 7 C s 163 -0.137947 10 C s + 53 0.084015 3 C py 107 -0.084015 6 C py + + Vector 10 Occ=2.000000D+00 E=-1.056163D+01 Symmetry=b3u + MO Center= 7.4D-17, -5.9D-10, -5.9D-28, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.474835 1 C s 19 -0.474835 2 C s + 127 0.474835 8 C s 145 -0.474835 9 C s + 37 0.137701 3 C s 91 -0.137701 6 C s + 109 -0.137701 7 C s 163 0.137701 10 C s + 70 -0.090107 4 C px 88 -0.090107 5 C px + + Vector 11 Occ=2.000000D+00 E=-9.791824D-01 Symmetry=ag + MO Center= -2.1D-16, 1.8D-16, 3.3D-32, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.256771 4 C s 74 0.256771 5 C s + 69 0.184377 4 C s 87 0.184377 5 C s + 38 0.161500 3 C s 92 0.161500 6 C s + 110 0.161500 7 C s 164 0.161500 10 C s + 55 -0.134590 4 C s 73 -0.134590 5 C s + + Vector 12 Occ=2.000000D+00 E=-9.207379D-01 Symmetry=b2u + MO Center= 5.7D-15, 1.6D-14, 2.9D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.224878 1 C s 20 0.224878 2 C s + 128 -0.224878 8 C s 146 -0.224878 9 C s + 38 0.158596 3 C s 92 0.158596 6 C s + 110 -0.158596 7 C s 164 -0.158596 10 C s + 1 -0.116716 1 C s 19 -0.116716 2 C s + + Vector 13 Occ=2.000000D+00 E=-8.672879D-01 Symmetry=b3u + MO Center= -2.1D-17, 3.1D-16, 2.6D-32, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.228892 3 C s 92 -0.228892 6 C s + 110 -0.228892 7 C s 164 0.228892 10 C s + 56 0.200134 4 C s 74 -0.200134 5 C s + 70 -0.144557 4 C px 88 -0.144557 5 C px + 37 -0.116595 3 C s 91 0.116595 6 C s + + Vector 14 Occ=2.000000D+00 E=-8.322843D-01 Symmetry=ag + MO Center= -8.2D-16, -1.4D-14, -4.9D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.245185 4 C s 74 -0.245185 5 C s + 2 0.230735 1 C s 20 0.230735 2 C s + 128 0.230735 8 C s 146 0.230735 9 C s + 55 0.120383 4 C s 73 0.120383 5 C s + 1 -0.116486 1 C s 19 -0.116486 2 C s + + Vector 15 Occ=2.000000D+00 E=-8.082214D-01 Symmetry=b1g + MO Center= -1.5D-14, 1.7D-14, 1.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.284100 4 C py 89 -0.284100 5 C py + 38 -0.234281 3 C s 92 0.234281 6 C s + 110 -0.234281 7 C s 164 0.234281 10 C s + 2 0.160746 1 C s 20 -0.160746 2 C s + 128 -0.160746 8 C s 146 0.160746 9 C s + + Vector 16 Occ=2.000000D+00 E=-7.069875D-01 Symmetry=b2u + MO Center= 1.4D-14, -8.9D-15, -1.4D-16, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.195639 3 C s 105 -0.195639 6 C s + 123 0.195639 7 C s 177 0.195639 10 C s + 38 0.184965 3 C s 92 0.184965 6 C s + 110 -0.184965 7 C s 164 -0.184965 10 C s + 59 -0.159813 4 C py 77 -0.159813 5 C py + + Vector 17 Occ=2.000000D+00 E=-6.917687D-01 Symmetry=b3u + MO Center= 4.0D-15, -2.4D-14, 7.9D-17, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.199364 4 C s 74 -0.199364 5 C s + 2 0.187785 1 C s 20 -0.187785 2 C s + 128 0.187785 8 C s 146 -0.187785 9 C s + 41 0.169036 3 C py 95 -0.169036 6 C py + 113 0.169036 7 C py 167 -0.169036 10 C py + + Vector 18 Occ=2.000000D+00 E=-6.793079D-01 Symmetry=ag + MO Center= 5.3D-16, 1.1D-14, -3.5D-30, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.202886 4 C px 76 -0.202886 5 C px + 38 -0.170458 3 C s 92 -0.170458 6 C s + 110 -0.170458 7 C s 164 -0.170458 10 C s + 69 -0.158638 4 C s 87 -0.158638 5 C s + 56 0.140525 4 C s 74 0.140525 5 C s + + Vector 19 Occ=2.000000D+00 E=-5.927379D-01 Symmetry=b2u + MO Center= 1.5D-14, 1.9D-14, -1.9D-16, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.184491 3 C s 105 0.184491 6 C s + 123 -0.184491 7 C s 177 -0.184491 10 C s + 40 0.153575 3 C px 94 -0.153575 6 C px + 112 0.153575 7 C px 166 -0.153575 10 C px + 4 -0.146766 1 C px 22 0.146766 2 C px + + Vector 20 Occ=2.000000D+00 E=-5.799018D-01 Symmetry=b1g + MO Center= -1.1D-14, 7.0D-15, 9.5D-30, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.344919 3 C s 93 -0.344919 6 C s + 111 0.344919 7 C s 165 -0.344919 10 C s + 3 0.284600 1 C s 21 -0.284600 2 C s + 129 -0.284600 8 C s 147 0.284600 9 C s + 71 0.182096 4 C py 89 -0.182096 5 C py + + Vector 21 Occ=2.000000D+00 E=-5.704519D-01 Symmetry=ag + MO Center= -2.7D-15, -8.3D-15, -1.0D-16, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.213284 1 C py 23 0.213284 2 C py + 131 -0.213284 8 C py 149 -0.213284 9 C py + 41 -0.144997 3 C py 95 -0.144997 6 C py + 113 0.144997 7 C py 167 0.144997 10 C py + 57 -0.137955 4 C s 75 -0.137955 5 C s + + Vector 22 Occ=2.000000D+00 E=-5.175426D-01 Symmetry=b3u + MO Center= 7.7D-16, -4.2D-17, -8.7D-32, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.398662 4 C s 75 -0.398662 5 C s + 70 0.228641 4 C px 88 0.228641 5 C px + 40 0.213783 3 C px 94 0.213783 6 C px + 112 0.213783 7 C px 166 0.213783 10 C px + 191 -0.205684 13 H s 196 0.205684 14 H s + + Vector 23 Occ=2.000000D+00 E=-5.151132D-01 Symmetry=ag + MO Center= -3.3D-15, -1.1D-14, -1.6D-31, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.249949 4 C px 76 -0.249949 5 C px + 4 0.221944 1 C px 22 -0.221944 2 C px + 130 0.221944 8 C px 148 -0.221944 9 C px + 57 0.154247 4 C s 75 0.154247 5 C s + 181 0.117520 11 H s 186 0.117520 12 H s + + Vector 24 Occ=2.000000D+00 E=-4.871899D-01 Symmetry=b1g + MO Center= -9.3D-15, -5.6D-16, -7.9D-33, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.238132 3 C px 94 0.238132 6 C px + 112 -0.238132 7 C px 166 -0.238132 10 C px + 71 0.225366 4 C py 89 -0.225366 5 C py + 191 -0.193796 13 H s 196 0.193796 14 H s + 201 -0.193796 15 H s 216 0.193796 18 H s + + Vector 25 Occ=2.000000D+00 E=-4.863723D-01 Symmetry=b2u + MO Center= 2.2D-16, -1.1D-15, -7.0D-32, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.224845 4 C py 77 -0.224845 5 C py + 41 0.213276 3 C py 95 0.213276 6 C py + 113 0.213276 7 C py 167 0.213276 10 C py + 5 -0.190676 1 C py 23 -0.190676 2 C py + 131 -0.190676 8 C py 149 -0.190676 9 C py + + Vector 26 Occ=2.000000D+00 E=-4.711903D-01 Symmetry=b1u + MO Center= -3.9D-17, 7.8D-17, 8.5D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.243905 4 C pz 78 0.243905 5 C pz + 42 0.164740 3 C pz 96 0.164740 6 C pz + 114 0.164740 7 C pz 168 0.164740 10 C pz + 6 0.135147 1 C pz 24 0.135147 2 C pz + 132 0.135147 8 C pz 150 0.135147 9 C pz + + Vector 27 Occ=2.000000D+00 E=-4.666299D-01 Symmetry=b3u + MO Center= 1.7D-15, 1.2D-16, -1.4D-31, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218351 1 C py 23 -0.218351 2 C py + 131 -0.218351 8 C py 149 0.218351 9 C py + 181 -0.205026 11 H s 186 0.205026 12 H s + 206 -0.205026 16 H s 211 0.205026 17 H s + 39 -0.203492 3 C s 93 0.203492 6 C s + + Vector 28 Occ=2.000000D+00 E=-4.334210D-01 Symmetry=b2u + MO Center= -3.6D-15, 1.3D-14, -1.7D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.242018 1 C px 22 -0.242018 2 C px + 130 -0.242018 8 C px 148 0.242018 9 C px + 191 -0.149156 13 H s 196 -0.149156 14 H s + 201 0.149156 15 H s 216 0.149156 18 H s + 40 0.146132 3 C px 94 -0.146132 6 C px + + Vector 29 Occ=2.000000D+00 E=-3.997606D-01 Symmetry=b3g + MO Center= -2.6D-16, -3.5D-15, -1.0D-16, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.236365 1 C pz 24 0.236365 2 C pz + 132 -0.236365 8 C pz 150 -0.236365 9 C pz + 42 0.156213 3 C pz 96 0.156213 6 C pz + 114 -0.156213 7 C pz 168 -0.156213 10 C pz + 9 0.135678 1 C pz 27 0.135678 2 C pz + + Vector 30 Occ=2.000000D+00 E=-3.991048D-01 Symmetry=b1g + MO Center= 1.9D-15, 8.3D-16, -8.3D-28, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.229092 3 C py 95 -0.229092 6 C py + 113 -0.229092 7 C py 167 0.229092 10 C py + 59 -0.225721 4 C py 77 0.225721 5 C py + 5 0.185799 1 C py 23 -0.185799 2 C py + 131 0.185799 8 C py 149 -0.185799 9 C py + + Vector 31 Occ=2.000000D+00 E=-3.944922D-01 Symmetry=ag + MO Center= 1.3D-15, -1.3D-14, -3.1D-18, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.275648 4 C px 76 -0.275648 5 C px + 191 0.170268 13 H s 196 0.170268 14 H s + 201 0.170268 15 H s 216 0.170268 18 H s + 4 -0.169033 1 C px 22 0.169033 2 C px + 130 -0.169033 8 C px 148 0.169033 9 C px + + Vector 32 Occ=2.000000D+00 E=-3.502227D-01 Symmetry=b2g + MO Center= 2.9D-17, -1.2D-16, -7.5D-18, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233683 3 C pz 96 -0.233683 6 C pz + 114 -0.233683 7 C pz 168 0.233683 10 C pz + 60 0.193657 4 C pz 78 -0.193657 5 C pz + 45 0.146711 3 C pz 99 -0.146711 6 C pz + 117 -0.146711 7 C pz 171 0.146711 10 C pz + + Vector 33 Occ=2.000000D+00 E=-3.020564D-01 Symmetry=b1u + MO Center= -4.5D-16, 3.4D-15, 1.1D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.270590 4 C pz 78 0.270590 5 C pz + 6 -0.234077 1 C pz 24 -0.234077 2 C pz + 132 -0.234077 8 C pz 150 -0.234077 9 C pz + 63 0.190419 4 C pz 81 0.190419 5 C pz + 9 -0.160351 1 C pz 27 -0.160351 2 C pz + + Vector 34 Occ=2.000000D+00 E=-2.724507D-01 Symmetry=au + MO Center= -3.2D-16, 3.8D-15, -1.8D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254915 3 C pz 96 -0.254915 6 C pz + 114 0.254915 7 C pz 168 -0.254915 10 C pz + 45 0.185663 3 C pz 99 -0.185663 6 C pz + 117 0.185663 7 C pz 171 -0.185663 10 C pz + 6 -0.168407 1 C pz 24 0.168407 2 C pz + + Vector 35 Occ=0.000000D+00 E=-1.837746D-02 Symmetry=b3g + MO Center= 2.8D-16, 2.0D-14, -1.7D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.285948 3 C pz 99 0.285948 6 C pz + 117 -0.285948 7 C pz 171 -0.285948 10 C pz + 42 0.257161 3 C pz 54 0.257890 3 C pz + 96 0.257161 6 C pz 108 0.257890 6 C pz + 114 -0.257161 7 C pz 126 -0.257890 7 C pz + + Vector 36 Occ=0.000000D+00 E= 9.919305D-03 Symmetry=b2g + MO Center= 8.9D-16, 3.4D-15, -8.0D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.415171 4 C pz 90 -0.415171 5 C pz + 18 0.383985 1 C pz 36 -0.383985 2 C pz + 144 0.383985 8 C pz 162 -0.383985 9 C pz + 63 0.344325 4 C pz 81 -0.344325 5 C pz + 9 0.283723 1 C pz 27 -0.283723 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.919079D-02 Symmetry=ag + MO Center= -3.2D-15, 9.2D-15, -4.4D-17, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.434922 4 C s 87 8.434922 5 C s + 51 -5.104025 3 C s 105 -5.104025 6 C s + 123 -5.104025 7 C s 177 -5.104025 10 C s + 70 -2.922948 4 C px 88 2.922948 5 C px + 53 -1.294743 3 C py 107 -1.294743 6 C py + + Vector 38 Occ=0.000000D+00 E= 2.521494D-02 Symmetry=b2u + MO Center= 8.4D-12, -3.6D-12, 2.6D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.259428 1 C s 33 6.259428 2 C s + 141 -6.259428 8 C s 159 -6.259428 9 C s + 51 -4.606617 3 C s 105 -4.606617 6 C s + 123 4.606617 7 C s 177 4.606617 10 C s + 53 2.939774 3 C py 107 2.939774 6 C py + + Vector 39 Occ=0.000000D+00 E= 2.621324D-02 Symmetry=b3u + MO Center= 2.3D-14, -1.1D-15, -5.8D-16, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 4.970655 4 C px 88 4.970655 5 C px + 15 -3.819145 1 C s 33 3.819145 2 C s + 141 -3.819145 8 C s 159 3.819145 9 C s + 51 3.692304 3 C s 105 -3.692304 6 C s + 123 -3.692304 7 C s 177 3.692304 10 C s + + Vector 40 Occ=0.000000D+00 E= 3.693883D-02 Symmetry=b1u + MO Center= 1.2D-15, -1.6D-14, -9.3D-19, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.741018 3 C pz 108 0.741018 6 C pz + 126 0.741018 7 C pz 180 0.741018 10 C pz + 72 -0.654838 4 C pz 90 -0.654838 5 C pz + 63 -0.251114 4 C pz 81 -0.251114 5 C pz + 18 -0.243902 1 C pz 36 -0.243902 2 C pz + + Vector 41 Occ=0.000000D+00 E= 4.684766D-02 Symmetry=b1g + MO Center= -8.2D-12, -4.8D-14, -2.1D-17, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 9.874555 4 C py 89 -9.874555 5 C py + 15 -6.312688 1 C s 33 6.312688 2 C s + 141 6.312688 8 C s 159 -6.312688 9 C s + 53 4.830871 3 C py 107 -4.830871 6 C py + 125 -4.830871 7 C py 179 4.830871 10 C py + + Vector 42 Occ=0.000000D+00 E= 4.731146D-02 Symmetry=ag + MO Center= 8.0D-14, 3.7D-12, 3.9D-17, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.781747 3 C s 105 11.781747 6 C s + 123 11.781747 7 C s 177 11.781747 10 C s + 69 -9.840575 4 C s 87 -9.840575 5 C s + 15 -6.885864 1 C s 33 -6.885864 2 C s + 141 -6.885864 8 C s 159 -6.885864 9 C s + + Vector 43 Occ=0.000000D+00 E= 6.632810D-02 Symmetry=ag + MO Center= -2.8D-14, 1.8D-13, 1.7D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.253131 4 C s 87 14.253131 5 C s + 51 -7.509590 3 C s 105 -7.509590 6 C s + 123 -7.509590 7 C s 177 -7.509590 10 C s + 70 -3.051817 4 C px 88 3.051817 5 C px + 53 -1.883925 3 C py 107 -1.883925 6 C py + + Vector 44 Occ=0.000000D+00 E= 7.776566D-02 Symmetry=b3u + MO Center= -2.6D-13, 3.7D-13, 1.4D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.927718 1 C s 33 -15.927718 2 C s + 141 15.927718 8 C s 159 -15.927718 9 C s + 69 11.857195 4 C s 87 -11.857195 5 C s + 70 11.039673 4 C px 88 11.039673 5 C px + 51 5.627153 3 C s 105 -5.627153 6 C s + + Vector 45 Occ=0.000000D+00 E= 7.836792D-02 Symmetry=b2u + MO Center= 2.3D-14, -5.4D-13, 1.0D-15, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.639482 3 C s 105 17.639482 6 C s + 123 -17.639482 7 C s 177 -17.639482 10 C s + 15 -7.980414 1 C s 33 -7.980414 2 C s + 141 7.980414 8 C s 159 7.980414 9 C s + 71 6.484898 4 C py 89 6.484898 5 C py + + Vector 46 Occ=0.000000D+00 E= 8.220676D-02 Symmetry=b1u + MO Center= 7.6D-14, 3.3D-14, -6.1D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.310059 1 C pz 36 0.310059 2 C pz + 144 0.310059 8 C pz 162 0.310059 9 C pz + 54 0.289294 3 C pz 108 0.289294 6 C pz + 126 0.289294 7 C pz 180 0.289294 10 C pz + 45 -0.251840 3 C pz 99 -0.251840 6 C pz + + Vector 47 Occ=0.000000D+00 E= 9.084209D-02 Symmetry=b2g + MO Center= -1.3D-13, 1.0D-14, -3.9D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.223618 4 C pz 90 -4.223618 5 C pz + 54 -2.329541 3 C pz 108 2.329541 6 C pz + 126 2.329541 7 C pz 180 -2.329541 10 C pz + 18 -0.969139 1 C pz 36 0.969139 2 C pz + 144 -0.969139 8 C pz 162 0.969139 9 C pz + + Vector 48 Occ=0.000000D+00 E= 1.022245D-01 Symmetry=b2u + MO Center= 2.1D-14, -2.8D-14, -2.6D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.275017 1 C s 33 7.275017 2 C s + 141 -7.275017 8 C s 159 -7.275017 9 C s + 71 4.373465 4 C py 89 4.373465 5 C py + 17 2.627868 1 C py 35 2.627868 2 C py + 143 2.627868 8 C py 161 2.627868 9 C py + + Vector 49 Occ=0.000000D+00 E= 1.060800D-01 Symmetry=b3g + MO Center= -5.5D-15, -4.1D-14, -1.6D-15, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.624276 1 C pz 36 0.624276 2 C pz + 144 -0.624276 8 C pz 162 -0.624276 9 C pz + 9 -0.242463 1 C pz 27 -0.242463 2 C pz + 135 0.242463 8 C pz 153 0.242463 9 C pz + 54 -0.161260 3 C pz 108 -0.161260 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.159027D-01 Symmetry=au + MO Center= 2.0D-15, -2.1D-14, -2.4D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.781925 1 C pz 36 -1.781925 2 C pz + 144 -1.781925 8 C pz 162 1.781925 9 C pz + 54 0.709098 3 C pz 108 -0.709098 6 C pz + 126 0.709098 7 C pz 180 -0.709098 10 C pz + 45 0.256190 3 C pz 99 -0.256190 6 C pz + + Vector 51 Occ=0.000000D+00 E= 1.200218D-01 Symmetry=b1g + MO Center= 5.3D-13, 6.5D-13, 1.8D-17, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 10.875446 3 C py 107 -10.875446 6 C py + 125 -10.875446 7 C py 179 10.875446 10 C py + 16 -9.876014 1 C px 34 -9.876014 2 C px + 142 9.876014 8 C px 160 9.876014 9 C px + 51 -5.750525 3 C s 105 5.750525 6 C s + + Vector 52 Occ=0.000000D+00 E= 1.285804D-01 Symmetry=b3u + MO Center= -2.0D-11, -3.8D-12, 2.6D-15, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.263516 3 C s 105 -7.263516 6 C s + 123 -7.263516 7 C s 177 7.263516 10 C s + 70 3.940812 4 C px 88 3.940812 5 C px + 69 3.729012 4 C s 87 -3.729012 5 C s + 15 -3.507458 1 C s 33 3.507458 2 C s + + Vector 53 Occ=0.000000D+00 E= 1.338598D-01 Symmetry=ag + MO Center= 4.4D-12, 1.6D-12, -1.0D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.530974 4 C s 87 9.530974 5 C s + 51 -7.013698 3 C s 105 -7.013698 6 C s + 123 -7.013698 7 C s 177 -7.013698 10 C s + 52 -2.515572 3 C px 106 2.515572 6 C px + 124 2.515572 7 C px 178 -2.515572 10 C px + + Vector 54 Occ=0.000000D+00 E= 1.517587D-01 Symmetry=b1u + MO Center= -5.7D-14, 1.6D-15, 2.6D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.772395 1 C pz 36 0.772395 2 C pz + 144 0.772395 8 C pz 162 0.772395 9 C pz + 54 -0.576681 3 C pz 108 -0.576681 6 C pz + 126 -0.576681 7 C pz 180 -0.576681 10 C pz + 72 -0.336494 4 C pz 90 -0.336494 5 C pz + + Vector 55 Occ=0.000000D+00 E= 1.549786D-01 Symmetry=au + MO Center= 4.7D-15, 1.7D-14, 4.8D-18, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.831130 3 C pz 108 -0.831130 6 C pz + 126 0.831130 7 C pz 180 -0.831130 10 C pz + 9 0.445871 1 C pz 27 -0.445871 2 C pz + 135 -0.445871 8 C pz 153 0.445871 9 C pz + 18 -0.334589 1 C pz 36 0.334589 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.605997D-01 Symmetry=ag + MO Center= -1.2D-11, 1.1D-10, -2.5D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 21.053819 3 C s 105 21.053819 6 C s + 123 21.053819 7 C s 177 21.053819 10 C s + 15 -16.113148 1 C s 33 -16.113147 2 C s + 141 -16.113147 8 C s 159 -16.113148 9 C s + 69 -10.268102 4 C s 87 -10.268102 5 C s + + Vector 57 Occ=0.000000D+00 E= 1.609671D-01 Symmetry=b1g + MO Center= -3.6D-13, 5.4D-12, -3.2D-17, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 20.145100 4 C py 89 -20.145100 5 C py + 15 -15.486120 1 C s 33 15.486120 2 C s + 141 15.486120 8 C s 159 -15.486120 9 C s + 51 13.177410 3 C s 105 -13.177410 6 C s + 123 13.177410 7 C s 177 -13.177410 10 C s + + Vector 58 Occ=0.000000D+00 E= 1.696240D-01 Symmetry=b2g + MO Center= -1.0D-13, -2.6D-14, 2.7D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.112005 1 C pz 36 -3.112005 2 C pz + 144 3.112005 8 C pz 162 -3.112005 9 C pz + 72 -2.624316 4 C pz 90 2.624316 5 C pz + 54 1.985308 3 C pz 108 -1.985308 6 C pz + 126 -1.985308 7 C pz 180 1.985308 10 C pz + + Vector 59 Occ=0.000000D+00 E= 1.730492D-01 Symmetry=b1u + MO Center= 1.9D-13, -6.0D-15, -5.2D-14, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.509212 4 C pz 90 2.509212 5 C pz + 54 -1.727105 3 C pz 108 -1.727105 6 C pz + 126 -1.727105 7 C pz 180 -1.727105 10 C pz + 63 -0.472573 4 C pz 81 -0.472573 5 C pz + 18 0.443557 1 C pz 36 0.443557 2 C pz + + Vector 60 Occ=0.000000D+00 E= 1.748733D-01 Symmetry=b3u + MO Center= 8.0D-12, -1.2D-11, 6.1D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 8.775203 4 C px 88 8.775203 5 C px + 15 -7.372218 1 C s 33 7.372218 2 C s + 141 -7.372218 8 C s 159 7.372218 9 C s + 53 7.174555 3 C py 107 -7.174555 6 C py + 125 7.174555 7 C py 179 -7.174555 10 C py + + Vector 61 Occ=0.000000D+00 E= 1.795616D-01 Symmetry=ag + MO Center= 1.4D-11, 1.6D-10, 5.1D-14, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.927513 4 C s 87 36.927513 5 C s + 51 -29.201825 3 C s 105 -29.201825 6 C s + 123 -29.201825 7 C s 177 -29.201825 10 C s + 15 10.239801 1 C s 33 10.239801 2 C s + 141 10.239801 8 C s 159 10.239801 9 C s + + Vector 62 Occ=0.000000D+00 E= 1.812613D-01 Symmetry=b2u + MO Center= 6.2D-14, -2.5D-11, -8.9D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.325120 3 C px 106 -3.325120 6 C px + 124 3.325120 7 C px 178 -3.325120 10 C px + 16 3.171172 1 C px 34 -3.171172 2 C px + 142 -3.171172 8 C px 160 3.171172 9 C px + 71 2.814111 4 C py 89 2.814111 5 C py + + Vector 63 Occ=0.000000D+00 E= 1.922665D-01 Symmetry=b3g + MO Center= 2.7D-15, 9.7D-15, 5.8D-17, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.146949 3 C pz 108 2.146949 6 C pz + 126 -2.146949 7 C pz 180 -2.146949 10 C pz + 18 -1.161181 1 C pz 36 -1.161181 2 C pz + 144 1.161181 8 C pz 162 1.161181 9 C pz + 45 -0.367666 3 C pz 99 -0.367666 6 C pz + + Vector 64 Occ=0.000000D+00 E= 1.958436D-01 Symmetry=b2u + MO Center= 9.6D-12, -2.2D-10, 4.1D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 41.309999 3 C s 105 41.309999 6 C s + 123 -41.309999 7 C s 177 -41.309999 10 C s + 15 -27.156379 1 C s 33 -27.156379 2 C s + 141 27.156379 8 C s 159 27.156379 9 C s + 52 10.783710 3 C px 106 -10.783710 6 C px + + Vector 65 Occ=0.000000D+00 E= 1.965475D-01 Symmetry=b3u + MO Center= -1.9D-11, 4.2D-12, -3.8D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 46.613532 1 C s 33 -46.613532 2 C s + 141 46.613532 8 C s 159 -46.613532 9 C s + 69 35.559527 4 C s 87 -35.559527 5 C s + 17 10.125387 1 C py 35 -10.125387 2 C py + 143 -10.125387 8 C py 161 10.125387 9 C py + + Vector 66 Occ=0.000000D+00 E= 2.185585D-01 Symmetry=b2u + MO Center= 6.9D-13, -2.6D-11, 3.5D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.382992 3 C s 105 17.382992 6 C s + 123 -17.382992 7 C s 177 -17.382992 10 C s + 71 5.457275 4 C py 89 5.457275 5 C py + 15 -4.523110 1 C s 33 -4.523110 2 C s + 141 4.523110 8 C s 159 4.523110 9 C s + + Vector 67 Occ=0.000000D+00 E= 2.233700D-01 Symmetry=b3u + MO Center= 3.6D-11, 1.3D-13, -6.5D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.178820 1 C s 33 -23.178820 2 C s + 141 23.178820 8 C s 159 -23.178820 9 C s + 69 22.253147 4 C s 87 -22.253147 5 C s + 70 13.278404 4 C px 88 13.278404 5 C px + 51 12.355549 3 C s 105 -12.355549 6 C s + + Vector 68 Occ=0.000000D+00 E= 2.259075D-01 Symmetry=b1g + MO Center= -7.4D-12, 1.3D-11, 5.1D-17, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 30.678791 4 C py 89 -30.678791 5 C py + 16 -25.265775 1 C px 34 -25.265775 2 C px + 142 25.265775 8 C px 160 25.265775 9 C px + 53 22.825881 3 C py 107 -22.825881 6 C py + 125 -22.825881 7 C py 179 22.825881 10 C py + + Vector 69 Occ=0.000000D+00 E= 2.271482D-01 Symmetry=ag + MO Center= 2.7D-12, -2.6D-12, 2.1D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 20.732242 4 C s 87 20.732242 5 C s + 51 -7.481676 3 C s 105 -7.481676 6 C s + 123 -7.481676 7 C s 177 -7.481676 10 C s + 53 -4.403074 3 C py 107 -4.403074 6 C py + 125 4.403074 7 C py 179 4.403074 10 C py + + Vector 70 Occ=0.000000D+00 E= 2.322671D-01 Symmetry=ag + MO Center= -1.1D-11, 3.8D-11, -8.9D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 18.900229 4 C s 87 18.900229 5 C s + 51 -16.127391 3 C s 105 -16.127391 6 C s + 123 -16.127391 7 C s 177 -16.127391 10 C s + 15 6.719581 1 C s 33 6.719581 2 C s + 141 6.719581 8 C s 159 6.719581 9 C s + + Vector 71 Occ=0.000000D+00 E= 2.380003D-01 Symmetry=au + MO Center= -1.8D-15, 2.8D-14, 8.1D-22, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 4.253690 1 C pz 36 -4.253690 2 C pz + 144 -4.253690 8 C pz 162 4.253690 9 C pz + 54 3.728773 3 C pz 108 -3.728773 6 C pz + 126 3.728773 7 C pz 180 -3.728773 10 C pz + 9 -0.406678 1 C pz 27 0.406678 2 C pz + + Vector 72 Occ=0.000000D+00 E= 2.500320D-01 Symmetry=b2g + MO Center= -2.7D-14, 1.2D-14, -2.0D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 12.221218 4 C pz 90 -12.221218 5 C pz + 54 -4.214099 3 C pz 108 4.214099 6 C pz + 126 4.214099 7 C pz 180 -4.214099 10 C pz + 18 -1.850280 1 C pz 36 1.850280 2 C pz + 144 -1.850280 8 C pz 162 1.850280 9 C pz + + Vector 73 Occ=0.000000D+00 E= 2.580693D-01 Symmetry=b2u + MO Center= -1.9D-12, 3.5D-11, -2.3D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 14.201423 3 C s 105 14.201423 6 C s + 123 -14.201423 7 C s 177 -14.201423 10 C s + 71 11.049287 4 C py 89 11.049286 5 C py + 53 5.002926 3 C py 107 5.002926 6 C py + 125 5.002926 7 C py 179 5.002926 10 C py + + Vector 74 Occ=0.000000D+00 E= 2.616757D-01 Symmetry=b1g + MO Center= -1.6D-11, 1.7D-11, -1.7D-17, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 37.370476 4 C py 89 -37.370476 5 C py + 53 22.016856 3 C py 107 -22.016856 6 C py + 125 -22.016856 7 C py 179 22.016856 10 C py + 16 -17.483280 1 C px 34 -17.483280 2 C px + 142 17.483280 8 C px 160 17.483280 9 C px + + Vector 75 Occ=0.000000D+00 E= 2.660601D-01 Symmetry=b2g + MO Center= -6.3D-16, -2.8D-15, -2.2D-17, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.030010 4 C pz 90 -2.030010 5 C pz + 18 -1.435849 1 C pz 36 1.435849 2 C pz + 144 -1.435849 8 C pz 162 1.435849 9 C pz + 54 -1.365398 3 C pz 108 1.365398 6 C pz + 126 1.365398 7 C pz 180 -1.365398 10 C pz + + Vector 76 Occ=0.000000D+00 E= 2.773494D-01 Symmetry=b3u + MO Center= -1.4D-11, -8.5D-12, -3.8D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 32.965399 4 C px 88 32.965399 5 C px + 16 -22.892140 1 C px 34 -22.892140 2 C px + 142 -22.892140 8 C px 160 -22.892140 9 C px + 53 22.059978 3 C py 107 -22.059978 6 C py + 125 22.059978 7 C py 179 -22.059978 10 C py + + Vector 77 Occ=0.000000D+00 E= 2.778245D-01 Symmetry=ag + MO Center= -4.0D-11, -5.8D-11, 4.1D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 37.316812 4 C s 87 37.316812 5 C s + 51 -17.073623 3 C s 105 -17.073623 6 C s + 123 -17.073623 7 C s 177 -17.073623 10 C s + 70 -8.537580 4 C px 88 8.537580 5 C px + 53 -5.751001 3 C py 107 -5.751001 6 C py + + Vector 78 Occ=0.000000D+00 E= 2.905913D-01 Symmetry=b2u + MO Center= 3.7D-13, 2.0D-12, -1.2D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.674222 4 C py 89 5.674222 5 C py + 53 -4.743013 3 C py 107 -4.743013 6 C py + 125 -4.743013 7 C py 179 -4.743013 10 C py + 16 -2.651847 1 C px 34 2.651847 2 C px + 142 2.651847 8 C px 160 -2.651847 9 C px + + Vector 79 Occ=0.000000D+00 E= 3.009314D-01 Symmetry=b3u + MO Center= 6.2D-11, -1.0D-11, 1.9D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 86.507450 4 C px 88 86.507450 5 C px + 53 47.387840 3 C py 107 -47.387840 6 C py + 125 47.387840 7 C py 179 -47.387840 10 C py + 16 -39.846417 1 C px 34 -39.846417 2 C px + 142 -39.846417 8 C px 160 -39.846417 9 C px + + Vector 80 Occ=0.000000D+00 E= 3.078853D-01 Symmetry=b1g + MO Center= 5.7D-12, 7.6D-13, 7.5D-18, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 35.261502 4 C py 89 -35.261502 5 C py + 53 34.572485 3 C py 107 -34.572485 6 C py + 125 -34.572485 7 C py 179 34.572485 10 C py + 16 -29.087699 1 C px 34 -29.087699 2 C px + 142 29.087699 8 C px 160 29.087699 9 C px + + Vector 81 Occ=0.000000D+00 E= 3.247646D-01 Symmetry=b2u + MO Center= 1.4D-11, 2.1D-11, -1.0D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 30.134748 3 C s 105 30.134748 6 C s + 123 -30.134748 7 C s 177 -30.134748 10 C s + 15 -18.152073 1 C s 33 -18.152073 2 C s + 141 18.152073 8 C s 159 18.152073 9 C s + 52 9.299764 3 C px 106 -9.299764 6 C px + + Vector 82 Occ=0.000000D+00 E= 3.322156D-01 Symmetry=b1g + MO Center= -1.0D-11, -8.7D-11, 1.3D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.895862 4 C py 89 -17.895862 5 C py + 51 13.892581 3 C s 105 -13.892581 6 C s + 123 13.892581 7 C s 177 -13.892581 10 C s + 15 -12.995354 1 C s 33 12.995354 2 C s + 141 12.995354 8 C s 159 -12.995354 9 C s + + Vector 83 Occ=0.000000D+00 E= 3.399590D-01 Symmetry=b3u + MO Center= -5.1D-12, 5.9D-11, 3.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.732603 4 C s 87 -8.732603 5 C s + 15 7.361302 1 C s 33 -7.361302 2 C s + 141 7.361302 8 C s 159 -7.361302 9 C s + 17 4.439647 1 C py 35 -4.439647 2 C py + 143 -4.439647 8 C py 161 4.439647 9 C py + + Vector 84 Occ=0.000000D+00 E= 3.491584D-01 Symmetry=ag + MO Center= 3.7D-13, 7.6D-13, -3.8D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.284894 4 C s 87 7.284894 5 C s + 51 -2.900173 3 C s 105 -2.900173 6 C s + 123 -2.900173 7 C s 177 -2.900173 10 C s + 52 -1.956544 3 C px 106 1.956544 6 C px + 124 1.956544 7 C px 178 -1.956544 10 C px + + Vector 85 Occ=0.000000D+00 E= 3.549234D-01 Symmetry=b1g + MO Center= 1.2D-11, -1.6D-10, 8.2D-17, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 55.853828 3 C py 107 -55.853828 6 C py + 125 -55.853828 7 C py 179 55.853828 10 C py + 16 -44.075390 1 C px 34 -44.075390 2 C px + 71 44.022364 4 C py 89 -44.022364 5 C py + 142 44.075390 8 C px 160 44.075390 9 C px + + Vector 86 Occ=0.000000D+00 E= 3.642506D-01 Symmetry=b3u + MO Center= -8.9D-12, 1.6D-10, 8.7D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 28.275397 1 C s 33 -28.275397 2 C s + 141 28.275397 8 C s 159 -28.275397 9 C s + 69 27.956452 4 C s 87 -27.956452 5 C s + 51 11.228001 3 C s 105 -11.228001 6 C s + 123 -11.228001 7 C s 177 11.228001 10 C s + + Vector 87 Occ=0.000000D+00 E= 3.657926D-01 Symmetry=ag + MO Center= 2.7D-12, -2.0D-11, 8.8D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 34.315585 3 C s 105 34.315585 6 C s + 123 34.315585 7 C s 177 34.315585 10 C s + 69 -32.960946 4 C s 87 -32.960946 5 C s + 15 -17.907954 1 C s 33 -17.907954 2 C s + 141 -17.907954 8 C s 159 -17.907954 9 C s + + Vector 88 Occ=0.000000D+00 E= 3.926410D-01 Symmetry=b1g + MO Center= 7.1D-13, 2.0D-14, 2.7D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 15.983137 3 C py 107 -15.983137 6 C py + 125 -15.983137 7 C py 179 15.983137 10 C py + 16 -8.808300 1 C px 34 -8.808300 2 C px + 142 8.808300 8 C px 160 8.808300 9 C px + 71 5.177515 4 C py 89 -5.177515 5 C py + + Vector 89 Occ=0.000000D+00 E= 3.935949D-01 Symmetry=b3u + MO Center= 1.6D-12, 3.6D-11, 6.9D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 38.757337 1 C s 33 -38.757337 2 C s + 141 38.757337 8 C s 159 -38.757337 9 C s + 69 26.008004 4 C s 87 -26.008004 5 C s + 70 19.689547 4 C px 88 19.689547 5 C px + 16 -15.671944 1 C px 34 -15.671944 2 C px + + Vector 90 Occ=0.000000D+00 E= 4.047152D-01 Symmetry=ag + MO Center= 1.5D-12, -3.0D-11, -2.6D-17, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.651284 4 C s 87 14.651284 5 C s + 51 -5.843371 3 C s 105 -5.843371 6 C s + 123 -5.843371 7 C s 177 -5.843371 10 C s + 57 -5.430733 4 C s 75 -5.430733 5 C s + 44 2.401789 3 C py 98 2.401789 6 C py + + Vector 91 Occ=0.000000D+00 E= 4.170728D-01 Symmetry=b2u + MO Center= -6.8D-12, 1.9D-11, 1.9D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 28.005672 3 C s 105 28.005672 6 C s + 123 -28.005672 7 C s 177 -28.005672 10 C s + 15 -17.944902 1 C s 33 -17.944902 2 C s + 141 17.944902 8 C s 159 17.944902 9 C s + 52 8.178872 3 C px 106 -8.178872 6 C px + + Vector 92 Occ=0.000000D+00 E= 4.430949D-01 Symmetry=b2u + MO Center= -2.7D-13, -2.0D-13, -2.3D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.976797 3 C s 105 3.976797 6 C s + 123 -3.976797 7 C s 177 -3.976797 10 C s + 52 3.649802 3 C px 106 -3.649802 6 C px + 124 3.649802 7 C px 178 -3.649802 10 C px + 71 3.219909 4 C py 89 3.219909 5 C py + + Vector 93 Occ=0.000000D+00 E= 5.547536D-01 Symmetry=b3u + MO Center= -1.8D-12, 2.0D-12, -1.2D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 10.250673 1 C s 33 -10.250673 2 C s + 141 10.250673 8 C s 159 -10.250673 9 C s + 69 9.497846 4 C s 87 -9.497846 5 C s + 57 -7.470343 4 C s 75 7.470343 5 C s + 3 4.731696 1 C s 21 -4.731696 2 C s + + Vector 94 Occ=0.000000D+00 E= 5.691591D-01 Symmetry=ag + MO Center= -3.3D-13, -4.1D-13, -1.6D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.992198 4 C px 88 -1.992198 5 C px + 57 -1.453949 4 C s 75 -1.453949 5 C s + 69 -0.853752 4 C s 87 -0.853752 5 C s + 39 0.749254 3 C s 93 0.749254 6 C s + 111 0.749254 7 C s 165 0.749254 10 C s + + Vector 95 Occ=0.000000D+00 E= 5.704035D-01 Symmetry=b1g + MO Center= 4.9D-13, -1.2D-13, -3.2D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.090940 3 C s 93 -6.090940 6 C s + 111 6.090940 7 C s 165 -6.090940 10 C s + 3 4.092267 1 C s 21 -4.092267 2 C s + 129 -4.092267 8 C s 147 4.092267 9 C s + 8 3.078795 1 C py 26 -3.078795 2 C py + + Vector 96 Occ=0.000000D+00 E= 5.976352D-01 Symmetry=b2u + MO Center= 1.8D-13, 3.7D-12, -4.7D-16, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.604095 3 C s 105 7.604095 6 C s + 123 -7.604095 7 C s 177 -7.604095 10 C s + 15 -3.475005 1 C s 33 -3.475005 2 C s + 141 3.475005 8 C s 159 3.475005 9 C s + 52 2.279850 3 C px 106 -2.279850 6 C px + + Vector 97 Occ=0.000000D+00 E= 6.074310D-01 Symmetry=b3u + MO Center= 6.1D-13, 1.6D-11, -3.6D-16, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 15.381065 4 C px 88 15.381065 5 C px + 53 10.960925 3 C py 107 -10.960925 6 C py + 125 10.960925 7 C py 179 -10.960925 10 C py + 69 -9.294554 4 C s 87 9.294554 5 C s + 15 -8.190204 1 C s 33 8.190204 2 C s + + Vector 98 Occ=0.000000D+00 E= 6.236103D-01 Symmetry=b1g + MO Center= -2.4D-12, -1.2D-11, 4.5D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 18.677717 3 C py 107 -18.677717 6 C py + 125 -18.677717 7 C py 179 18.677717 10 C py + 16 -14.348100 1 C px 34 -14.348100 2 C px + 142 14.348100 8 C px 160 14.348100 9 C px + 39 -8.577590 3 C s 93 8.577590 6 C s + + Vector 99 Occ=0.000000D+00 E= 6.323612D-01 Symmetry=ag + MO Center= 6.2D-13, -1.3D-12, -4.7D-18, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.530227 4 C s 87 9.530227 5 C s + 51 -5.484199 3 C s 105 -5.484199 6 C s + 123 -5.484199 7 C s 177 -5.484199 10 C s + 52 -1.855149 3 C px 106 1.855149 6 C px + 124 1.855149 7 C px 178 -1.855149 10 C px + + Vector 100 Occ=0.000000D+00 E= 6.809575D-01 Symmetry=b1u + MO Center= 3.1D-16, 2.0D-17, -4.0D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.418359 3 C pz 99 0.418359 6 C pz + 117 0.418359 7 C pz 171 0.418359 10 C pz + 42 -0.359526 3 C pz 96 -0.359526 6 C pz + 114 -0.359526 7 C pz 168 -0.359526 10 C pz + 60 -0.330271 4 C pz 78 -0.330271 5 C pz + + Vector 101 Occ=0.000000D+00 E= 6.990995D-01 Symmetry=b3g + MO Center= -8.0D-15, 1.8D-14, 1.4D-15, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.504354 1 C pz 27 0.504354 2 C pz + 135 -0.504354 8 C pz 153 -0.504354 9 C pz + 6 -0.443482 1 C pz 24 -0.443482 2 C pz + 132 0.443482 8 C pz 150 0.443482 9 C pz + 45 0.348545 3 C pz 99 0.348545 6 C pz + + Vector 102 Occ=0.000000D+00 E= 7.049002D-01 Symmetry=b3u + MO Center= -5.2D-12, 3.2D-12, -1.0D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 21.541245 4 C px 88 21.541245 5 C px + 16 -13.473555 1 C px 34 -13.473555 2 C px + 142 -13.473555 8 C px 160 -13.473555 9 C px + 15 11.677308 1 C s 33 -11.677308 2 C s + 141 11.677308 8 C s 159 -11.677308 9 C s + + Vector 103 Occ=0.000000D+00 E= 7.300362D-01 Symmetry=ag + MO Center= 2.8D-12, -2.5D-12, -1.7D-16, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 17.234930 4 C s 87 17.234930 5 C s + 51 -7.149596 3 C s 105 -7.149596 6 C s + 123 -7.149596 7 C s 177 -7.149596 10 C s + 53 -3.676915 3 C py 107 -3.676915 6 C py + 125 3.676915 7 C py 179 3.676915 10 C py + + Vector 104 Occ=0.000000D+00 E= 7.307794D-01 Symmetry=b2g + MO Center= -8.6D-14, 7.8D-15, 1.5D-14, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.621185 4 C pz 90 -1.621185 5 C pz + 45 -0.979441 3 C pz 99 0.979441 6 C pz + 117 0.979441 7 C pz 171 -0.979441 10 C pz + 63 0.524200 4 C pz 81 -0.524200 5 C pz + 42 0.505731 3 C pz 96 -0.505731 6 C pz + + Vector 105 Occ=0.000000D+00 E= 7.337095D-01 Symmetry=b1u + MO Center= 6.8D-14, -1.3D-14, 2.0D-18, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.812634 3 C pz 99 0.812634 6 C pz + 117 0.812634 7 C pz 171 0.812634 10 C pz + 9 -0.689963 1 C pz 27 -0.689963 2 C pz + 135 -0.689963 8 C pz 153 -0.689963 9 C pz + 54 -0.671025 3 C pz 108 -0.671025 6 C pz + + Vector 106 Occ=0.000000D+00 E= 7.550480D-01 Symmetry=au + MO Center= 1.1D-14, -7.4D-15, -2.0D-16, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.900411 1 C pz 27 -0.900411 2 C pz + 135 -0.900411 8 C pz 153 0.900411 9 C pz + 18 -0.650383 1 C pz 36 0.650383 2 C pz + 144 0.650383 8 C pz 162 -0.650383 9 C pz + 6 -0.452349 1 C pz 24 0.452349 2 C pz + + Vector 107 Occ=0.000000D+00 E= 7.633821D-01 Symmetry=b2u + MO Center= -1.8D-12, 5.2D-13, 2.0D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 22.965108 3 C s 105 22.965108 6 C s + 123 -22.965108 7 C s 177 -22.965108 10 C s + 15 -12.616296 1 C s 33 -12.616296 2 C s + 141 12.616296 8 C s 159 12.616296 9 C s + 71 7.961595 4 C py 89 7.961595 5 C py + + Vector 108 Occ=0.000000D+00 E= 7.721827D-01 Symmetry=ag + MO Center= 2.4D-12, -1.8D-12, 1.0D-16, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 24.821540 4 C s 87 24.821540 5 C s + 51 -21.100581 3 C s 105 -21.100581 6 C s + 123 -21.100581 7 C s 177 -21.100581 10 C s + 15 8.578323 1 C s 33 8.578323 2 C s + 141 8.578323 8 C s 159 8.578323 9 C s + + Vector 109 Occ=0.000000D+00 E= 7.752768D-01 Symmetry=b2g + MO Center= -1.3D-14, -1.6D-14, -5.7D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.277103 1 C pz 27 -1.277103 2 C pz + 135 1.277103 8 C pz 153 -1.277103 9 C pz + 18 -1.237246 1 C pz 36 1.237246 2 C pz + 144 -1.237246 8 C pz 162 1.237246 9 C pz + 72 -0.805304 4 C pz 90 0.805304 5 C pz + + Vector 110 Occ=0.000000D+00 E= 7.921487D-01 Symmetry=b1u + MO Center= 5.4D-14, 1.2D-13, 2.6D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.222611 4 C pz 81 1.222611 5 C pz + 72 -1.211071 4 C pz 90 -1.211071 5 C pz + 60 -0.692216 4 C pz 78 -0.692216 5 C pz + 54 0.651368 3 C pz 108 0.651368 6 C pz + 126 0.651368 7 C pz 180 0.651368 10 C pz + + Vector 111 Occ=0.000000D+00 E= 7.929839D-01 Symmetry=b3g + MO Center= -2.2D-16, -1.2D-13, -1.1D-16, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -1.023658 3 C pz 108 -1.023658 6 C pz + 126 1.023658 7 C pz 180 1.023658 10 C pz + 45 0.937204 3 C pz 99 0.937204 6 C pz + 117 -0.937204 7 C pz 171 -0.937204 10 C pz + 18 0.621374 1 C pz 36 0.621374 2 C pz + + Vector 112 Occ=0.000000D+00 E= 8.003341D-01 Symmetry=b3u + MO Center= 1.7D-12, -1.9D-12, 4.6D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.674125 4 C px 88 16.674125 5 C px + 51 8.564463 3 C s 105 -8.564463 6 C s + 123 -8.564463 7 C s 177 8.564463 10 C s + 69 5.678904 4 C s 87 -5.678904 5 C s + 57 5.596149 4 C s 75 -5.596149 5 C s + + Vector 113 Occ=0.000000D+00 E= 8.135302D-01 Symmetry=b2u + MO Center= -1.9D-12, 6.4D-12, -1.2D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.144650 1 C s 33 7.144650 2 C s + 141 -7.144650 8 C s 159 -7.144650 9 C s + 53 5.698073 3 C py 107 5.698073 6 C py + 125 5.698073 7 C py 179 5.698073 10 C py + 71 4.020587 4 C py 89 4.020587 5 C py + + Vector 114 Occ=0.000000D+00 E= 8.166087D-01 Symmetry=b3u + MO Center= 4.9D-12, -3.4D-11, -7.5D-16, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 19.499614 1 C s 33 -19.499614 2 C s + 141 19.499614 8 C s 159 -19.499614 9 C s + 69 17.797061 4 C s 87 -17.797061 5 C s + 70 12.663157 4 C px 88 12.663157 5 C px + 51 9.647498 3 C s 105 -9.647498 6 C s + + Vector 115 Occ=0.000000D+00 E= 8.240228D-01 Symmetry=b1g + MO Center= 5.7D-12, 2.8D-11, 9.9D-20, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 16.944345 4 C py 89 -16.944345 5 C py + 15 -10.638686 1 C s 33 10.638686 2 C s + 141 10.638686 8 C s 159 -10.638686 9 C s + 53 9.930754 3 C py 107 -9.930754 6 C py + 125 -9.930754 7 C py 179 9.930754 10 C py + + Vector 116 Occ=0.000000D+00 E= 8.393654D-01 Symmetry=b1g + MO Center= -3.6D-12, 3.4D-14, -3.5D-19, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.852435 4 C py 89 -17.852435 5 C py + 53 9.682569 3 C py 107 -9.682569 6 C py + 125 -9.682569 7 C py 179 9.682569 10 C py + 16 -6.988265 1 C px 34 -6.988265 2 C px + 142 6.988265 8 C px 160 6.988265 9 C px + + Vector 117 Occ=0.000000D+00 E= 8.407498D-01 Symmetry=b3u + MO Center= 2.6D-14, 4.1D-14, 1.4D-15, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 9.943763 1 C s 33 -9.943763 2 C s + 141 9.943763 8 C s 159 -9.943763 9 C s + 69 5.468278 4 C s 87 -5.468278 5 C s + 3 -3.097465 1 C s 21 3.097465 2 C s + 129 -3.097465 8 C s 147 3.097465 9 C s + + Vector 118 Occ=0.000000D+00 E= 8.427784D-01 Symmetry=au + MO Center= -1.4D-15, -2.5D-14, -1.2D-14, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.848192 1 C pz 36 -1.848192 2 C pz + 144 -1.848192 8 C pz 162 1.848192 9 C pz + 54 1.736826 3 C pz 108 -1.736826 6 C pz + 126 1.736826 7 C pz 180 -1.736826 10 C pz + 45 -1.106020 3 C pz 99 1.106020 6 C pz + + Vector 119 Occ=0.000000D+00 E= 8.436043D-01 Symmetry=ag + MO Center= 2.4D-12, -7.5D-12, -7.9D-17, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.604190 4 C s 75 6.604190 5 C s + 69 6.560852 4 C s 87 6.560852 5 C s + 70 -5.403322 4 C px 88 5.403322 5 C px + 39 -3.677124 3 C s 93 -3.677124 6 C s + 111 -3.677124 7 C s 165 -3.677124 10 C s + + Vector 120 Occ=0.000000D+00 E= 8.480498D-01 Symmetry=b2u + MO Center= -2.3D-13, -2.6D-13, 8.1D-17, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.894262 3 C s 93 5.894262 6 C s + 111 -5.894262 7 C s 165 -5.894262 10 C s + 71 4.499204 4 C py 89 4.499204 5 C py + 3 -4.050100 1 C s 21 -4.050100 2 C s + 129 4.050100 8 C s 147 4.050100 9 C s + + Vector 121 Occ=0.000000D+00 E= 8.606081D-01 Symmetry=b1g + MO Center= -1.6D-13, -9.6D-14, 9.4D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.898434 4 C py 89 -17.898434 5 C py + 53 14.424233 3 C py 107 -14.424233 6 C py + 125 -14.424233 7 C py 179 14.424233 10 C py + 16 -11.979914 1 C px 34 -11.979914 2 C px + 142 11.979914 8 C px 160 11.979914 9 C px + + Vector 122 Occ=0.000000D+00 E= 8.624075D-01 Symmetry=ag + MO Center= 7.8D-13, -7.9D-12, -6.0D-17, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 10.594992 4 C s 87 10.594992 5 C s + 15 -4.093796 1 C s 33 -4.093796 2 C s + 141 -4.093796 8 C s 159 -4.093796 9 C s + 3 3.336021 1 C s 21 3.336021 2 C s + 129 3.336021 8 C s 147 3.336021 9 C s + + Vector 123 Occ=0.000000D+00 E= 8.769395D-01 Symmetry=ag + MO Center= -2.3D-11, 5.1D-11, -1.4D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -22.235895 4 C s 87 -22.235895 5 C s + 51 21.121840 3 C s 105 21.121840 6 C s + 123 21.121840 7 C s 177 21.121840 10 C s + 15 -9.951135 1 C s 33 -9.951135 2 C s + 141 -9.951135 8 C s 159 -9.951135 9 C s + + Vector 124 Occ=0.000000D+00 E= 8.815965D-01 Symmetry=b2g + MO Center= -2.3D-14, 3.7D-14, -2.4D-16, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.078387 4 C pz 90 -5.078387 5 C pz + 63 -2.461676 4 C pz 81 2.461676 5 C pz + 54 -1.886860 3 C pz 108 1.886860 6 C pz + 126 1.886860 7 C pz 180 -1.886860 10 C pz + 18 -1.076731 1 C pz 36 1.076731 2 C pz + + Vector 125 Occ=0.000000D+00 E= 8.836206D-01 Symmetry=b3u + MO Center= -3.5D-12, -1.4D-13, -1.8D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.685369 1 C s 33 -6.685369 2 C s + 141 6.685369 8 C s 159 -6.685369 9 C s + 57 5.457891 4 C s 75 -5.457891 5 C s + 16 -4.652010 1 C px 34 -4.652010 2 C px + 142 -4.652010 8 C px 160 -4.652010 9 C px + + Vector 126 Occ=0.000000D+00 E= 8.867391D-01 Symmetry=b1g + MO Center= 4.0D-13, -5.8D-12, 6.3D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.478134 4 C py 89 -17.478134 5 C py + 15 -9.181695 1 C s 33 9.181695 2 C s + 141 9.181695 8 C s 159 -9.181695 9 C s + 51 8.218059 3 C s 105 -8.218059 6 C s + 123 8.218059 7 C s 177 -8.218059 10 C s + + Vector 127 Occ=0.000000D+00 E= 8.941169D-01 Symmetry=b2u + MO Center= -9.6D-13, 5.6D-12, 4.3D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 4.918067 4 C py 89 4.918067 5 C py + 15 3.971460 1 C s 33 3.971460 2 C s + 141 -3.971460 8 C s 159 -3.971460 9 C s + 182 2.241286 11 H s 187 2.241286 12 H s + 207 -2.241286 16 H s 212 -2.241286 17 H s + + Vector 128 Occ=0.000000D+00 E= 8.955167D-01 Symmetry=b3u + MO Center= 1.7D-11, 2.3D-12, 1.8D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 22.888143 1 C s 33 -22.888143 2 C s + 141 22.888143 8 C s 159 -22.888143 9 C s + 69 20.233280 4 C s 87 -20.233280 5 C s + 17 9.448788 1 C py 35 -9.448788 2 C py + 143 -9.448788 8 C py 161 9.448788 9 C py + + Vector 129 Occ=0.000000D+00 E= 9.008253D-01 Symmetry=b2u + MO Center= -1.0D-11, -4.9D-11, 1.3D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 26.361935 3 C s 105 26.361935 6 C s + 123 -26.361935 7 C s 177 -26.361935 10 C s + 15 -13.780838 1 C s 33 -13.780838 2 C s + 141 13.780838 8 C s 159 13.780838 9 C s + 52 9.125307 3 C px 106 -9.125307 6 C px + + Vector 130 Occ=0.000000D+00 E= 9.111241D-01 Symmetry=ag + MO Center= -5.0D-12, -3.6D-12, 1.4D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.888617 3 C s 105 5.888617 6 C s + 123 5.888617 7 C s 177 5.888617 10 C s + 69 -5.390556 4 C s 87 -5.390556 5 C s + 57 -3.389861 4 C s 75 -3.389861 5 C s + 15 -3.321770 1 C s 33 -3.321770 2 C s + + Vector 131 Occ=0.000000D+00 E= 9.205543D-01 Symmetry=b1g + MO Center= 1.4D-11, -3.9D-12, 1.4D-15, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 14.753716 3 C py 107 -14.753716 6 C py + 125 -14.753716 7 C py 179 14.753716 10 C py + 16 -11.386477 1 C px 34 -11.386477 2 C px + 142 11.386477 8 C px 160 11.386477 9 C px + 39 -9.637056 3 C s 93 9.637056 6 C s + + Vector 132 Occ=0.000000D+00 E= 9.380783D-01 Symmetry=b2u + MO Center= 5.7D-13, 4.3D-12, -1.6D-17, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.716205 3 C s 105 10.716205 6 C s + 123 -10.716205 7 C s 177 -10.716205 10 C s + 15 -5.961202 1 C s 33 -5.961202 2 C s + 141 5.961202 8 C s 159 5.961202 9 C s + 71 3.544836 4 C py 89 3.544836 5 C py + + Vector 133 Occ=0.000000D+00 E= 9.885481D-01 Symmetry=b3u + MO Center= 2.5D-12, 2.5D-10, 7.0D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 25.827103 4 C px 88 25.827103 5 C px + 16 -12.625027 1 C px 34 -12.625027 2 C px + 142 -12.625027 8 C px 160 -12.625027 9 C px + 53 12.341087 3 C py 107 -12.341087 6 C py + 125 12.341087 7 C py 179 -12.341087 10 C py + + Vector 134 Occ=0.000000D+00 E= 9.919616D-01 Symmetry=b1g + MO Center= 1.4D-12, -2.5D-10, -1.4D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.814131 4 C py 89 -15.814131 5 C py + 53 13.370496 3 C py 107 -13.370496 6 C py + 125 -13.370496 7 C py 179 13.370496 10 C py + 16 -11.132708 1 C px 34 -11.132708 2 C px + 142 11.132708 8 C px 160 11.132708 9 C px + + Vector 135 Occ=0.000000D+00 E= 1.095268D+00 Symmetry=b3u + MO Center= 2.9D-13, 2.3D-12, -4.2D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 9.650198 4 C px 88 9.650198 5 C px + 53 7.031888 3 C py 107 -7.031888 6 C py + 125 7.031888 7 C py 179 -7.031888 10 C py + 69 -6.663948 4 C s 87 6.663948 5 C s + 57 5.978285 4 C s 75 -5.978285 5 C s + + Vector 136 Occ=0.000000D+00 E= 1.152981D+00 Symmetry=b2u + MO Center= -4.4D-14, -1.3D-13, 2.1D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.862613 3 C s 93 2.862613 6 C s + 111 -2.862613 7 C s 165 -2.862613 10 C s + 62 2.406354 4 C py 80 2.406354 5 C py + 71 2.381361 4 C py 89 2.381361 5 C py + 3 -1.697185 1 C s 21 -1.697185 2 C s + + Vector 137 Occ=0.000000D+00 E= 1.166511D+00 Symmetry=b1g + MO Center= -3.0D-13, -6.1D-13, -3.2D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.152799 3 C py 107 -7.152799 6 C py + 125 -7.152799 7 C py 179 7.152799 10 C py + 71 6.365967 4 C py 89 -6.365967 5 C py + 16 -6.025618 1 C px 34 -6.025618 2 C px + 142 6.025618 8 C px 160 6.025618 9 C px + + Vector 138 Occ=0.000000D+00 E= 1.193175D+00 Symmetry=ag + MO Center= -7.5D-14, -1.1D-12, 1.3D-17, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 9.497949 4 C s 75 9.497949 5 C s + 39 -5.389483 3 C s 93 -5.389483 6 C s + 111 -5.389483 7 C s 165 -5.389483 10 C s + 69 5.043023 4 C s 87 5.043023 5 C s + 51 -3.946482 3 C s 105 -3.946482 6 C s + + Vector 139 Occ=0.000000D+00 E= 1.213866D+00 Symmetry=b3g + MO Center= -2.3D-13, 3.5D-13, 9.6D-17, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.218971 13 H pz 200 0.218971 14 H pz + 205 -0.218971 15 H pz 220 -0.218971 18 H pz + 65 0.197897 4 C d -1 83 0.197897 5 C d -1 + 49 0.194424 3 C d 1 103 -0.194424 6 C d 1 + 121 0.194424 7 C d 1 175 -0.194424 10 C d 1 + + Vector 140 Occ=0.000000D+00 E= 1.260917D+00 Symmetry=b1u + MO Center= -2.4D-13, 9.8D-14, 6.5D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 -0.250707 11 H pz 190 -0.250707 12 H pz + 210 -0.250707 16 H pz 215 -0.250707 17 H pz + 11 0.229363 1 C d -1 29 0.229363 2 C d -1 + 137 -0.229363 8 C d -1 155 -0.229363 9 C d -1 + 67 -0.186052 4 C d 1 85 0.186052 5 C d 1 + + Vector 141 Occ=0.000000D+00 E= 1.293188D+00 Symmetry=au + MO Center= 1.5D-13, 6.1D-13, -3.9D-18, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.289403 13 H pz 200 -0.289403 14 H pz + 205 0.289403 15 H pz 220 -0.289403 18 H pz + 49 0.232945 3 C d 1 103 0.232945 6 C d 1 + 121 -0.232945 7 C d 1 175 -0.232945 10 C d 1 + 65 0.158286 4 C d -1 83 -0.158286 5 C d -1 + + Vector 142 Occ=0.000000D+00 E= 1.293266D+00 Symmetry=b1u + MO Center= -1.0D-14, 4.3D-13, -6.0D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.304908 4 C d 1 85 -0.304908 5 C d 1 + 13 0.259044 1 C d 1 31 -0.259044 2 C d 1 + 139 0.259044 8 C d 1 157 -0.259044 9 C d 1 + 47 0.181711 3 C d -1 101 0.181711 6 C d -1 + 119 -0.181711 7 C d -1 173 -0.181711 10 C d -1 + + Vector 143 Occ=0.000000D+00 E= 1.319936D+00 Symmetry=ag + MO Center= 1.4D-13, -4.9D-12, -7.7D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.969857 3 C px 97 -2.969857 6 C px + 115 -2.969857 7 C px 169 2.969857 10 C px + 61 -2.453497 4 C px 79 2.453497 5 C px + 51 1.681485 3 C s 105 1.681485 6 C s + 123 1.681485 7 C s 177 1.681485 10 C s + + Vector 144 Occ=0.000000D+00 E= 1.320731D+00 Symmetry=b3g + MO Center= -2.6D-13, -4.6D-13, 1.2D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.275305 4 C d -1 83 0.275305 5 C d -1 + 47 -0.244595 3 C d -1 101 -0.244595 6 C d -1 + 119 -0.244595 7 C d -1 173 -0.244595 10 C d -1 + 11 0.201187 1 C d -1 29 0.201187 2 C d -1 + 137 0.201187 8 C d -1 155 0.201187 9 C d -1 + + Vector 145 Occ=0.000000D+00 E= 1.325087D+00 Symmetry=b2g + MO Center= 1.5D-13, -4.1D-13, 1.0D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.631829 4 C pz 90 -0.631829 5 C pz + 185 -0.243823 11 H pz 190 0.243823 12 H pz + 210 -0.243823 16 H pz 215 0.243823 17 H pz + 54 -0.221365 3 C pz 108 0.221365 6 C pz + 126 0.221365 7 C pz 180 -0.221365 10 C pz + + Vector 146 Occ=0.000000D+00 E= 1.335066D+00 Symmetry=b3g + MO Center= 6.7D-14, -1.0D-13, -1.9D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.266454 1 C d 1 31 -0.266454 2 C d 1 + 139 -0.266454 8 C d 1 157 0.266454 9 C d 1 + 185 -0.225700 11 H pz 190 -0.225700 12 H pz + 210 0.225700 16 H pz 215 0.225700 17 H pz + 195 0.204984 13 H pz 200 0.204984 14 H pz + + Vector 147 Occ=0.000000D+00 E= 1.347105D+00 Symmetry=b2u + MO Center= -3.6D-15, 5.5D-12, -5.2D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.951752 3 C s 93 5.951752 6 C s + 111 -5.951752 7 C s 165 -5.951752 10 C s + 62 4.913306 4 C py 80 4.913306 5 C py + 43 4.828537 3 C px 97 -4.828537 6 C px + 115 4.828537 7 C px 169 -4.828537 10 C px + + Vector 148 Occ=0.000000D+00 E= 1.380771D+00 Symmetry=b1u + MO Center= 6.3D-14, -3.1D-13, 1.3D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.298491 13 H pz 200 0.298491 14 H pz + 205 0.298491 15 H pz 220 0.298491 18 H pz + 67 -0.271070 4 C d 1 85 0.271070 5 C d 1 + 45 -0.175973 3 C pz 99 -0.175973 6 C pz + 117 -0.175973 7 C pz 171 -0.175973 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.388431D+00 Symmetry=au + MO Center= 2.6D-13, -1.6D-13, -4.9D-16, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.257044 3 C d -1 65 -0.257812 4 C d -1 + 83 0.257812 5 C d -1 101 -0.257044 6 C d -1 + 119 -0.257044 7 C d -1 173 0.257044 10 C d -1 + 185 -0.233497 11 H pz 190 0.233497 12 H pz + 210 0.233497 16 H pz 215 -0.233497 17 H pz + + Vector 150 Occ=0.000000D+00 E= 1.412850D+00 Symmetry=b1g + MO Center= -8.4D-13, -1.0D-11, 5.1D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.069142 3 C py 107 -6.069142 6 C py + 125 -6.069142 7 C py 179 6.069142 10 C py + 62 -5.982121 4 C py 80 5.982121 5 C py + 16 -4.808965 1 C px 34 -4.808965 2 C px + 142 4.808965 8 C px 160 4.808965 9 C px + + Vector 151 Occ=0.000000D+00 E= 1.423734D+00 Symmetry=b3u + MO Center= -4.6D-15, 1.1D-11, -5.9D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 13.528334 4 C px 79 13.528334 5 C px + 15 10.744956 1 C s 33 -10.744956 2 C s + 141 10.744956 8 C s 159 -10.744956 9 C s + 69 10.608763 4 C s 87 -10.608763 5 C s + 39 7.037555 3 C s 93 -7.037555 6 C s + + Vector 152 Occ=0.000000D+00 E= 1.603193D+00 Symmetry=b3u + MO Center= -3.9D-13, -5.9D-13, 4.9D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 24.371495 4 C s 75 -24.371495 5 C s + 3 -13.185864 1 C s 21 13.185864 2 C s + 129 -13.185864 8 C s 147 13.185864 9 C s + 39 -10.545657 3 C s 93 10.545657 6 C s + 111 10.545657 7 C s 165 -10.545657 10 C s + + Vector 153 Occ=0.000000D+00 E= 1.660491D+00 Symmetry=b1g + MO Center= 1.6D-12, -9.9D-13, 2.1D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 18.831659 3 C s 93 -18.831659 6 C s + 111 18.831659 7 C s 165 -18.831659 10 C s + 62 18.183429 4 C py 80 -18.183429 5 C py + 3 14.731389 1 C s 21 -14.731389 2 C s + 129 -14.731389 8 C s 147 14.731389 9 C s + + Vector 154 Occ=0.000000D+00 E= 1.710523D+00 Symmetry=ag + MO Center= 3.3D-13, -7.8D-13, -7.6D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 5.311402 4 C s 87 5.311402 5 C s + 51 -2.816261 3 C s 105 -2.816261 6 C s + 123 -2.816261 7 C s 177 -2.816261 10 C s + 70 -0.710628 4 C px 88 0.710628 5 C px + 52 -0.698093 3 C px 106 0.698093 6 C px + + Vector 155 Occ=0.000000D+00 E= 1.714371D+00 Symmetry=b2g + MO Center= -2.7D-14, -1.1D-13, 8.7D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.300718 4 C pz 81 -1.300718 5 C pz + 45 -0.868236 3 C pz 99 0.868236 6 C pz + 117 0.868236 7 C pz 171 -0.868236 10 C pz + 9 -0.719204 1 C pz 27 0.719204 2 C pz + 135 -0.719204 8 C pz 153 0.719204 9 C pz + + Vector 156 Occ=0.000000D+00 E= 1.722149D+00 Symmetry=b2u + MO Center= -4.5D-13, 7.9D-13, 1.9D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.372940 3 C s 105 1.372940 6 C s + 123 -1.372940 7 C s 177 -1.372940 10 C s + 44 -0.865279 3 C py 98 -0.865279 6 C py + 116 -0.865279 7 C py 170 -0.865279 10 C py + 15 -0.789012 1 C s 33 -0.789012 2 C s + + Vector 157 Occ=0.000000D+00 E= 1.758375D+00 Symmetry=au + MO Center= 4.7D-14, 3.9D-13, -6.4D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.694445 1 C pz 27 -0.694445 2 C pz + 135 -0.694445 8 C pz 153 0.694445 9 C pz + 18 -0.467976 1 C pz 36 0.467976 2 C pz + 144 0.467976 8 C pz 162 -0.467976 9 C pz + 45 0.453332 3 C pz 99 -0.453332 6 C pz + + Vector 158 Occ=0.000000D+00 E= 1.760887D+00 Symmetry=ag + MO Center= 2.5D-13, -3.9D-13, -1.3D-17, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.947852 4 C s 87 1.947852 5 C s + 51 -0.891596 3 C s 105 -0.891596 6 C s + 123 -0.891596 7 C s 177 -0.891596 10 C s + 39 0.741936 3 C s 93 0.741936 6 C s + 111 0.741936 7 C s 165 0.741936 10 C s + + Vector 159 Occ=0.000000D+00 E= 1.781447D+00 Symmetry=b1u + MO Center= 4.6D-14, 9.9D-14, 1.8D-17, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.469745 3 C pz 99 0.469745 6 C pz + 117 0.469745 7 C pz 171 0.469745 10 C pz + 63 -0.409346 4 C pz 81 -0.409346 5 C pz + 67 -0.386292 4 C d 1 85 0.386292 5 C d 1 + 195 -0.290203 13 H pz 200 -0.290203 14 H pz + + Vector 160 Occ=0.000000D+00 E= 1.818440D+00 Symmetry=b2u + MO Center= -3.1D-12, 1.5D-12, 1.2D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.472142 3 C s 105 3.472142 6 C s + 123 -3.472142 7 C s 177 -3.472142 10 C s + 15 -2.166649 1 C s 33 -2.166649 2 C s + 141 2.166649 8 C s 159 2.166649 9 C s + 71 1.421195 4 C py 89 1.421195 5 C py + + Vector 161 Occ=0.000000D+00 E= 1.821744D+00 Symmetry=b2g + MO Center= 1.9D-14, -2.5D-13, 3.3D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.675145 4 C pz 90 -0.675145 5 C pz + 63 -0.535008 4 C pz 81 0.535008 5 C pz + 9 -0.360256 1 C pz 27 0.360256 2 C pz + 135 -0.360256 8 C pz 153 0.360256 9 C pz + 47 0.354311 3 C d -1 101 -0.354311 6 C d -1 + + Vector 162 Occ=0.000000D+00 E= 1.822839D+00 Symmetry=b1g + MO Center= 2.2D-12, 3.0D-13, -1.6D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.565733 4 C py 89 -5.565733 5 C py + 3 4.659409 1 C s 21 -4.659409 2 C s + 129 -4.659409 8 C s 147 4.659409 9 C s + 39 4.606188 3 C s 93 -4.606188 6 C s + 111 4.606188 7 C s 165 -4.606188 10 C s + + Vector 163 Occ=0.000000D+00 E= 1.831709D+00 Symmetry=ag + MO Center= 1.9D-12, -7.0D-12, 4.9D-18, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.187490 4 C s 87 9.187490 5 C s + 51 -5.019979 3 C s 105 -5.019979 6 C s + 123 -5.019979 7 C s 177 -5.019979 10 C s + 70 -2.179347 4 C px 88 2.179347 5 C px + 57 1.441709 4 C s 75 1.441709 5 C s + + Vector 164 Occ=0.000000D+00 E= 1.835420D+00 Symmetry=b3g + MO Center= -6.4D-14, -9.7D-14, -2.7D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.402846 4 C d -1 83 0.402846 5 C d -1 + 45 0.369992 3 C pz 99 0.369992 6 C pz + 117 -0.369992 7 C pz 171 -0.369992 10 C pz + 195 -0.360119 13 H pz 200 -0.360119 14 H pz + 205 0.360119 15 H pz 220 0.360119 18 H pz + + Vector 165 Occ=0.000000D+00 E= 1.841430D+00 Symmetry=b2u + MO Center= 3.8D-15, 5.3D-12, -1.3D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.662917 1 C s 33 2.662917 2 C s + 141 -2.662917 8 C s 159 -2.662917 9 C s + 51 -2.384335 3 C s 105 -2.384335 6 C s + 123 2.384335 7 C s 177 2.384335 10 C s + 39 2.052224 3 C s 93 2.052224 6 C s + + Vector 166 Occ=0.000000D+00 E= 1.870543D+00 Symmetry=ag + MO Center= 2.4D-14, 8.6D-13, 3.5D-18, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.574134 3 C s 105 3.574134 6 C s + 123 3.574134 7 C s 177 3.574134 10 C s + 15 -2.552504 1 C s 33 -2.552504 2 C s + 141 -2.552504 8 C s 159 -2.552504 9 C s + 69 -2.011083 4 C s 87 -2.011083 5 C s + + Vector 167 Occ=0.000000D+00 E= 1.875460D+00 Symmetry=b1g + MO Center= 1.3D-12, 3.1D-13, 8.0D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.782038 3 C s 93 -6.782038 6 C s + 111 6.782038 7 C s 165 -6.782038 10 C s + 62 6.328531 4 C py 80 -6.328531 5 C py + 71 5.027431 4 C py 89 -5.027431 5 C py + 15 -2.508990 1 C s 33 2.508990 2 C s + + Vector 168 Occ=0.000000D+00 E= 1.881557D+00 Symmetry=b3u + MO Center= -1.4D-13, -2.1D-13, -2.0D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 7.666701 4 C px 88 7.666701 5 C px + 51 3.583348 3 C s 105 -3.583348 6 C s + 123 -3.583348 7 C s 177 3.583348 10 C s + 69 3.547936 4 C s 87 -3.547936 5 C s + 57 -3.071086 4 C s 75 3.071086 5 C s + + Vector 169 Occ=0.000000D+00 E= 1.882255D+00 Symmetry=b3u + MO Center= -1.5D-13, -2.0D-13, -1.4D-17, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.190747 1 C s 33 -5.190747 2 C s + 141 5.190747 8 C s 159 -5.190747 9 C s + 70 4.571792 4 C px 88 4.571792 5 C px + 16 -3.363419 1 C px 34 -3.363419 2 C px + 142 -3.363419 8 C px 160 -3.363419 9 C px + + Vector 170 Occ=0.000000D+00 E= 1.904618D+00 Symmetry=b2u + MO Center= -2.5D-14, -5.1D-13, 3.3D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.917194 1 C s 21 2.917194 2 C s + 129 -2.917194 8 C s 147 -2.917194 9 C s + 39 -2.358124 3 C s 93 -2.358124 6 C s + 111 2.358124 7 C s 165 2.358124 10 C s + 44 1.794891 3 C py 98 1.794891 6 C py + + Vector 171 Occ=0.000000D+00 E= 1.970437D+00 Symmetry=au + MO Center= -8.4D-13, 5.5D-14, 3.4D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.361277 13 H pz 200 -0.361277 14 H pz + 205 0.361277 15 H pz 220 -0.361277 18 H pz + 49 -0.266978 3 C d 1 103 -0.266978 6 C d 1 + 121 0.266978 7 C d 1 175 0.266978 10 C d 1 + 65 -0.249825 4 C d -1 83 0.249825 5 C d -1 + + Vector 172 Occ=0.000000D+00 E= 1.979599D+00 Symmetry=b3g + MO Center= 8.2D-13, 1.5D-11, 7.5D-17, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.408066 11 H pz 190 0.408066 12 H pz + 210 -0.408066 16 H pz 215 -0.408066 17 H pz + 11 0.269945 1 C d -1 29 0.269945 2 C d -1 + 137 0.269945 8 C d -1 155 0.269945 9 C d -1 + 13 0.219189 1 C d 1 31 -0.219189 2 C d 1 + + Vector 173 Occ=0.000000D+00 E= 1.981519D+00 Symmetry=b1u + MO Center= -1.4D-13, -1.5D-11, 5.8D-19, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.394285 11 H pz 190 0.394285 12 H pz + 210 0.394285 16 H pz 215 0.394285 17 H pz + 11 0.287462 1 C d -1 29 0.287462 2 C d -1 + 137 -0.287462 8 C d -1 155 -0.287462 9 C d -1 + 195 0.224909 13 H pz 200 0.224909 14 H pz + + Vector 174 Occ=0.000000D+00 E= 2.000928D+00 Symmetry=ag + MO Center= 3.0D-12, 1.0D-13, 2.8D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.826139 4 C s 75 4.826139 5 C s + 69 -3.315101 4 C s 87 -3.315101 5 C s + 61 -2.744726 4 C px 79 2.744726 5 C px + 51 2.385724 3 C s 105 2.385724 6 C s + 123 2.385724 7 C s 177 2.385724 10 C s + + Vector 175 Occ=0.000000D+00 E= 2.004094D+00 Symmetry=b3u + MO Center= -3.9D-12, 7.5D-13, -5.0D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.168955 1 C s 33 -8.168955 2 C s + 141 8.168955 8 C s 159 -8.168955 9 C s + 69 8.020037 4 C s 87 -8.020037 5 C s + 57 -3.731491 4 C s 75 3.731491 5 C s + 17 2.782808 1 C py 35 -2.782808 2 C py + + Vector 176 Occ=0.000000D+00 E= 2.056967D+00 Symmetry=ag + MO Center= -1.2D-12, -1.1D-13, 9.1D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.712335 4 C s 87 9.712335 5 C s + 51 -8.054911 3 C s 105 -8.054911 6 C s + 123 -8.054911 7 C s 177 -8.054911 10 C s + 15 3.194418 1 C s 33 3.194418 2 C s + 141 3.194418 8 C s 159 3.194418 9 C s + + Vector 177 Occ=0.000000D+00 E= 2.073716D+00 Symmetry=b2g + MO Center= -2.6D-15, -6.5D-14, -2.7D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.958108 4 C pz 90 -0.958108 5 C pz + 49 -0.385906 3 C d 1 103 -0.385906 6 C d 1 + 121 -0.385906 7 C d 1 175 -0.385906 10 C d 1 + 195 0.347460 13 H pz 200 -0.347460 14 H pz + 205 -0.347460 15 H pz 220 0.347460 18 H pz + + Vector 178 Occ=0.000000D+00 E= 2.116484D+00 Symmetry=b2u + MO Center= -6.9D-13, -1.4D-13, 2.7D-18, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.390916 3 C s 105 11.390916 6 C s + 123 -11.390916 7 C s 177 -11.390916 10 C s + 15 -5.870854 1 C s 33 -5.870854 2 C s + 141 5.870854 8 C s 159 5.870854 9 C s + 71 4.625982 4 C py 89 4.625982 5 C py + + Vector 179 Occ=0.000000D+00 E= 2.151875D+00 Symmetry=b1g + MO Center= 1.8D-12, 1.7D-13, 1.4D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.799273 4 C py 80 -5.799273 5 C py + 71 4.782316 4 C py 89 -4.782316 5 C py + 44 3.482196 3 C py 98 -3.482196 6 C py + 116 -3.482196 7 C py 170 3.482196 10 C py + 51 3.384023 3 C s 105 -3.384023 6 C s + + Vector 180 Occ=0.000000D+00 E= 2.181031D+00 Symmetry=b3u + MO Center= -1.7D-13, -5.8D-14, 1.1D-17, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.525944 4 C px 88 16.525944 5 C px + 53 8.981681 3 C py 107 -8.981681 6 C py + 125 8.981681 7 C py 179 -8.981681 10 C py + 16 -8.798396 1 C px 34 -8.798396 2 C px + 142 -8.798396 8 C px 160 -8.798396 9 C px + + Vector 181 Occ=0.000000D+00 E= 2.187227D+00 Symmetry=b1g + MO Center= -1.2D-10, 1.6D-12, -1.5D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.071061 3 C py 107 -6.071061 6 C py + 125 -6.071061 7 C py 179 6.071061 10 C py + 16 -4.549770 1 C px 34 -4.549770 2 C px + 142 4.549770 8 C px 160 4.549770 9 C px + 17 -2.274667 1 C py 35 2.274667 2 C py + + Vector 182 Occ=0.000000D+00 E= 2.188173D+00 Symmetry=b2u + MO Center= 1.2D-10, 5.6D-13, 4.7D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.157716 3 C s 105 5.157716 6 C s + 123 -5.157716 7 C s 177 -5.157716 10 C s + 15 -3.375923 1 C s 33 -3.375923 2 C s + 141 3.375923 8 C s 159 3.375923 9 C s + 52 2.257267 3 C px 106 -2.257267 6 C px + + Vector 183 Occ=0.000000D+00 E= 2.205518D+00 Symmetry=b3u + MO Center= 1.3D-12, 1.5D-14, -5.8D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.956238 4 C s 75 -2.956238 5 C s + 69 -2.066089 4 C s 87 2.066089 5 C s + 3 -2.014777 1 C s 21 2.014777 2 C s + 129 -2.014777 8 C s 147 2.014777 9 C s + 61 1.704963 4 C px 79 1.704963 5 C px + + Vector 184 Occ=0.000000D+00 E= 2.206279D+00 Symmetry=b1u + MO Center= 8.5D-14, 7.2D-14, 2.6D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.356208 3 C d 1 103 -0.356208 6 C d 1 + 121 -0.356208 7 C d 1 175 0.356208 10 C d 1 + 47 -0.318721 3 C d -1 101 -0.318721 6 C d -1 + 119 0.318721 7 C d -1 173 0.318721 10 C d -1 + 195 -0.248196 13 H pz 200 -0.248196 14 H pz + + Vector 185 Occ=0.000000D+00 E= 2.208176D+00 Symmetry=ag + MO Center= -6.0D-13, -1.2D-12, -2.1D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.200688 4 C s 75 4.200688 5 C s + 3 -1.744935 1 C s 21 -1.744935 2 C s + 129 -1.744935 8 C s 147 -1.744935 9 C s + 44 -1.723063 3 C py 98 -1.723063 6 C py + 116 1.723063 7 C py 170 1.723063 10 C py + + Vector 186 Occ=0.000000D+00 E= 2.264967D+00 Symmetry=b1g + MO Center= 2.1D-13, -2.1D-12, 3.3D-17, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 12.647750 4 C py 89 -12.647750 5 C py + 53 8.513305 3 C py 107 -8.513305 6 C py + 125 -8.513305 7 C py 179 8.513305 10 C py + 16 -7.467274 1 C px 34 -7.467274 2 C px + 142 7.467274 8 C px 160 7.467274 9 C px + + Vector 187 Occ=0.000000D+00 E= 2.271054D+00 Symmetry=b2u + MO Center= 1.9D-13, 1.2D-12, -2.1D-19, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.558013 3 C s 105 2.558013 6 C s + 123 -2.558013 7 C s 177 -2.558013 10 C s + 62 2.227399 4 C py 80 2.227399 5 C py + 3 2.146662 1 C s 21 2.146662 2 C s + 129 -2.146662 8 C s 147 -2.146662 9 C s + + Vector 188 Occ=0.000000D+00 E= 2.292308D+00 Symmetry=b2g + MO Center= -2.0D-14, 1.9D-13, -2.2D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.648202 4 C d 1 85 0.648202 5 C d 1 + 72 0.561016 4 C pz 90 -0.561016 5 C pz + 13 0.297086 1 C d 1 31 0.297086 2 C d 1 + 139 0.297086 8 C d 1 157 0.297086 9 C d 1 + 11 -0.245206 1 C d -1 29 0.245206 2 C d -1 + + Vector 189 Occ=0.000000D+00 E= 2.320382D+00 Symmetry=b3g + MO Center= -1.9D-14, 4.5D-13, 4.8D-17, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.450160 3 C d -1 101 0.450160 6 C d -1 + 119 0.450160 7 C d -1 173 0.450160 10 C d -1 + 11 0.328684 1 C d -1 29 0.328684 2 C d -1 + 137 0.328684 8 C d -1 155 0.328684 9 C d -1 + 65 0.273780 4 C d -1 83 0.273780 5 C d -1 + + Vector 190 Occ=0.000000D+00 E= 2.323924D+00 Symmetry=au + MO Center= -3.8D-14, -3.7D-14, 2.9D-17, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.469614 1 C d 1 31 0.469614 2 C d 1 + 139 -0.469614 8 C d 1 157 -0.469614 9 C d 1 + 65 -0.397181 4 C d -1 83 0.397181 5 C d -1 + 185 0.194816 11 H pz 190 -0.194816 12 H pz + 210 -0.194816 16 H pz 215 0.194816 17 H pz + + Vector 191 Occ=0.000000D+00 E= 2.388932D+00 Symmetry=b3u + MO Center= -3.6D-14, -5.4D-13, 2.7D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.729031 4 C s 87 -7.729031 5 C s + 15 7.446273 1 C s 33 -7.446273 2 C s + 141 7.446273 8 C s 159 -7.446273 9 C s + 61 7.185264 4 C px 79 7.185264 5 C px + 39 3.875164 3 C s 93 -3.875164 6 C s + + Vector 192 Occ=0.000000D+00 E= 2.397128D+00 Symmetry=b1u + MO Center= -5.6D-14, -2.7D-13, 7.1D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.383318 3 C d -1 101 0.383318 6 C d -1 + 119 -0.383318 7 C d -1 173 -0.383318 10 C d -1 + 11 0.347450 1 C d -1 29 0.347450 2 C d -1 + 137 -0.347450 8 C d -1 155 -0.347450 9 C d -1 + 49 0.292143 3 C d 1 103 -0.292143 6 C d 1 + + Vector 193 Occ=0.000000D+00 E= 2.419492D+00 Symmetry=b1g + MO Center= 8.2D-14, -2.2D-14, -1.9D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.669101 3 C py 107 -2.669101 6 C py + 125 -2.669101 7 C py 179 2.669101 10 C py + 71 2.313385 4 C py 89 -2.313385 5 C py + 16 -1.471870 1 C px 34 -1.471870 2 C px + 142 1.471870 8 C px 160 1.471870 9 C px + + Vector 194 Occ=0.000000D+00 E= 2.427036D+00 Symmetry=ag + MO Center= -5.3D-13, -4.3D-13, -6.3D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.215245 4 C s 87 -4.215245 5 C s + 51 3.905714 3 C s 105 3.905714 6 C s + 123 3.905714 7 C s 177 3.905714 10 C s + 57 -2.634878 4 C s 75 -2.634878 5 C s + 15 -1.796301 1 C s 33 -1.796301 2 C s + + Vector 195 Occ=0.000000D+00 E= 2.428199D+00 Symmetry=b3g + MO Center= -7.3D-14, -2.7D-13, -6.2D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.448361 4 C d -1 83 -0.448361 5 C d -1 + 49 0.443181 3 C d 1 103 -0.443181 6 C d 1 + 121 0.443181 7 C d 1 175 -0.443181 10 C d 1 + 195 -0.229802 13 H pz 200 -0.229802 14 H pz + 205 0.229802 15 H pz 220 0.229802 18 H pz + + Vector 196 Occ=0.000000D+00 E= 2.480582D+00 Symmetry=b2g + MO Center= 7.6D-14, 1.0D-13, 3.6D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.421163 1 C d 1 31 0.421163 2 C d 1 + 72 0.419323 4 C pz 90 -0.419323 5 C pz + 139 0.421163 8 C d 1 157 0.421163 9 C d 1 + 11 0.316645 1 C d -1 29 -0.316645 2 C d -1 + 137 -0.316645 8 C d -1 155 0.316645 9 C d -1 + + Vector 197 Occ=0.000000D+00 E= 2.540512D+00 Symmetry=au + MO Center= 1.3D-13, -4.7D-14, 3.0D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.466920 1 C d -1 29 -0.466920 2 C d -1 + 137 0.466920 8 C d -1 155 -0.466920 9 C d -1 + 49 -0.305621 3 C d 1 103 -0.305621 6 C d 1 + 121 0.305621 7 C d 1 175 0.305621 10 C d 1 + 47 -0.258796 3 C d -1 101 0.258796 6 C d -1 + + Vector 198 Occ=0.000000D+00 E= 2.581150D+00 Symmetry=b3u + MO Center= 5.0D-14, -1.5D-12, 2.8D-18, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 8.119345 4 C s 75 -8.119345 5 C s + 15 -5.625579 1 C s 33 5.625579 2 C s + 141 -5.625579 8 C s 159 5.625579 9 C s + 69 -4.620368 4 C s 87 4.620368 5 C s + 61 3.482404 4 C px 79 3.482404 5 C px + + Vector 199 Occ=0.000000D+00 E= 2.630385D+00 Symmetry=b2u + MO Center= 1.3D-13, -1.3D-14, -6.3D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 3.488237 3 C s 93 3.488237 6 C s + 111 -3.488237 7 C s 165 -3.488237 10 C s + 51 -2.213286 3 C s 105 -2.213286 6 C s + 123 2.213286 7 C s 177 2.213286 10 C s + 62 1.942785 4 C py 80 1.942785 5 C py + + Vector 200 Occ=0.000000D+00 E= 2.647469D+00 Symmetry=b1g + MO Center= 2.8D-13, 1.6D-12, -2.7D-18, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.135785 1 C s 21 -3.135785 2 C s + 129 -3.135785 8 C s 147 3.135785 9 C s + 71 2.050959 4 C py 89 -2.050959 5 C py + 15 -1.959940 1 C s 33 1.959940 2 C s + 141 1.959940 8 C s 159 -1.959940 9 C s + + Vector 201 Occ=0.000000D+00 E= 2.662928D+00 Symmetry=au + MO Center= 4.6D-14, 2.7D-14, 1.2D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.527662 4 C d -1 83 -0.527662 5 C d -1 + 13 0.346945 1 C d 1 31 0.346945 2 C d 1 + 139 -0.346945 8 C d 1 157 -0.346945 9 C d 1 + 47 0.323785 3 C d -1 101 -0.323785 6 C d -1 + 119 -0.323785 7 C d -1 173 0.323785 10 C d -1 + + Vector 202 Occ=0.000000D+00 E= 2.679929D+00 Symmetry=ag + MO Center= -5.2D-14, -1.2D-13, -4.4D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.886296 4 C s 75 3.886296 5 C s + 39 -3.366613 3 C s 93 -3.366613 6 C s + 111 -3.366613 7 C s 165 -3.366613 10 C s + 51 1.467654 3 C s 105 1.467654 6 C s + 123 1.467654 7 C s 177 1.467654 10 C s + + Vector 203 Occ=0.000000D+00 E= 2.708658D+00 Symmetry=b2g + MO Center= 5.7D-14, -2.9D-13, 6.1D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.530725 4 C d 1 85 0.530725 5 C d 1 + 47 -0.383818 3 C d -1 101 0.383818 6 C d -1 + 119 -0.383818 7 C d -1 173 0.383818 10 C d -1 + 11 0.286309 1 C d -1 29 -0.286309 2 C d -1 + 137 -0.286309 8 C d -1 155 0.286309 9 C d -1 + + Vector 204 Occ=0.000000D+00 E= 2.758815D+00 Symmetry=b2u + MO Center= -3.9D-13, 1.2D-13, 4.9D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.420615 3 C s 105 3.420615 6 C s + 123 -3.420615 7 C s 177 -3.420615 10 C s + 71 1.517104 4 C py 89 1.517104 5 C py + 52 1.178272 3 C px 106 -1.178272 6 C px + 124 1.178272 7 C px 178 -1.178272 10 C px + + Vector 205 Occ=0.000000D+00 E= 2.777062D+00 Symmetry=ag + MO Center= 3.4D-13, 3.2D-12, -6.3D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.613126 4 C s 87 1.613126 5 C s + 51 -1.271816 3 C s 105 -1.271816 6 C s + 123 -1.271816 7 C s 177 -1.271816 10 C s + 3 -0.832909 1 C s 21 -0.832909 2 C s + 129 -0.832909 8 C s 147 -0.832909 9 C s + + Vector 206 Occ=0.000000D+00 E= 2.795665D+00 Symmetry=b2u + MO Center= -4.2D-13, -3.0D-12, -7.7D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.293941 4 C py 89 1.293941 5 C py + 15 1.281822 1 C s 33 1.281822 2 C s + 141 -1.281822 8 C s 159 -1.281822 9 C s + 182 0.824607 11 H s 187 0.824607 12 H s + 207 -0.824607 16 H s 212 -0.824607 17 H s + + Vector 207 Occ=0.000000D+00 E= 2.806151D+00 Symmetry=b3u + MO Center= -3.7D-13, -6.9D-14, -7.5D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.693245 4 C px 79 2.693245 5 C px + 15 -1.859194 1 C s 33 1.859194 2 C s + 141 -1.859194 8 C s 159 1.859194 9 C s + 3 1.363160 1 C s 21 -1.363160 2 C s + 129 1.363160 8 C s 147 -1.363160 9 C s + + Vector 208 Occ=0.000000D+00 E= 2.827664D+00 Symmetry=b1g + MO Center= 2.6D-13, -2.1D-13, 3.9D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.519744 3 C py 107 -4.519744 6 C py + 125 -4.519744 7 C py 179 4.519744 10 C py + 16 -3.668093 1 C px 34 -3.668093 2 C px + 142 3.668093 8 C px 160 3.668093 9 C px + 71 3.634211 4 C py 89 -3.634211 5 C py + + Vector 209 Occ=0.000000D+00 E= 2.919123D+00 Symmetry=b3u + MO Center= 7.3D-13, -4.3D-13, 1.3D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.208968 4 C s 75 -6.208968 5 C s + 39 -4.719569 3 C s 93 4.719569 6 C s + 111 4.719569 7 C s 165 -4.719569 10 C s + 3 -4.179920 1 C s 21 4.179920 2 C s + 129 -4.179920 8 C s 147 4.179920 9 C s + + Vector 210 Occ=0.000000D+00 E= 2.922519D+00 Symmetry=ag + MO Center= -7.7D-13, 2.1D-13, -1.5D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.790332 1 C s 33 1.790332 2 C s + 141 1.790332 8 C s 159 1.790332 9 C s + 51 -1.324017 3 C s 105 -1.324017 6 C s + 123 -1.324017 7 C s 177 -1.324017 10 C s + 69 -0.904414 4 C s 87 -0.904414 5 C s + + Vector 211 Occ=0.000000D+00 E= 2.955031D+00 Symmetry=b3u + MO Center= 9.2D-14, 5.7D-14, -2.5D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 4.695499 4 C px 79 4.695499 5 C px + 15 4.662207 1 C s 33 -4.662207 2 C s + 141 4.662207 8 C s 159 -4.662207 9 C s + 69 3.595334 4 C s 87 -3.595334 5 C s + 57 3.464188 4 C s 75 -3.464188 5 C s + + Vector 212 Occ=0.000000D+00 E= 3.018146D+00 Symmetry=b1g + MO Center= -3.3D-14, 2.3D-13, -5.7D-19, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 -2.241044 4 C py 80 2.241044 5 C py + 53 2.139552 3 C py 107 -2.139552 6 C py + 125 -2.139552 7 C py 179 2.139552 10 C py + 39 -1.680792 3 C s 93 1.680792 6 C s + 111 -1.680792 7 C s 165 1.680792 10 C s + + Vector 213 Occ=0.000000D+00 E= 3.110311D+00 Symmetry=b1g + MO Center= -1.2D-13, -6.9D-14, 3.2D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.192362 1 C px 34 1.192362 2 C px + 142 -1.192362 8 C px 160 -1.192362 9 C px + 53 -1.168722 3 C py 107 1.168722 6 C py + 125 1.168722 7 C py 179 -1.168722 10 C py + 62 -0.951048 4 C py 80 0.951048 5 C py + + Vector 214 Occ=0.000000D+00 E= 3.148017D+00 Symmetry=b2u + MO Center= 1.7D-13, -2.6D-13, -1.6D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.998951 3 C s 105 3.998951 6 C s + 123 -3.998951 7 C s 177 -3.998951 10 C s + 15 -2.425370 1 C s 33 -2.425370 2 C s + 141 2.425370 8 C s 159 2.425370 9 C s + 52 1.529744 3 C px 106 -1.529744 6 C px + + Vector 215 Occ=0.000000D+00 E= 3.178930D+00 Symmetry=ag + MO Center= 7.3D-14, -4.0D-14, -6.6D-19, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.617026 4 C s 87 -2.617026 5 C s + 51 2.474733 3 C s 105 2.474733 6 C s + 123 2.474733 7 C s 177 2.474733 10 C s + 15 -1.167551 1 C s 33 -1.167551 2 C s + 141 -1.167551 8 C s 159 -1.167551 9 C s + + Vector 216 Occ=0.000000D+00 E= 3.265195D+00 Symmetry=b3u + MO Center= 9.1D-14, -2.7D-14, 7.5D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.606508 1 C s 33 -2.606508 2 C s + 141 2.606508 8 C s 159 -2.606508 9 C s + 69 2.369178 4 C s 87 -2.369178 5 C s + 61 -1.694601 4 C px 79 -1.694601 5 C px + 57 -1.331523 4 C s 75 1.331523 5 C s + + Vector 217 Occ=0.000000D+00 E= 3.571991D+00 Symmetry=b3u + MO Center= -1.6D-14, 2.7D-13, 2.1D-18, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -2.483579 4 C s 75 2.483579 5 C s + 15 2.308804 1 C s 33 -2.308804 2 C s + 69 2.297749 4 C s 87 -2.297749 5 C s + 141 2.308804 8 C s 159 -2.308804 9 C s + 3 1.417574 1 C s 21 -1.417574 2 C s + + Vector 218 Occ=0.000000D+00 E= 3.686094D+00 Symmetry=b1g + MO Center= -3.0D-15, -2.2D-13, 1.1D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.209954 3 C s 93 -2.209954 6 C s + 111 2.209954 7 C s 165 -2.209954 10 C s + 3 2.019494 1 C s 21 -2.019494 2 C s + 129 -2.019494 8 C s 147 2.019494 9 C s + 62 1.923157 4 C py 80 -1.923157 5 C py + + + center of mass + -------------- + x = -0.00000000 y = -0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 1452.253464122379 0.000000000000 0.000000000000 + 0.000000000000 576.401310952206 0.000000000000 + 0.000000000000 0.000000000000 2028.654775074586 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 + + 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 -38.505188 -190.866332 -190.866332 343.227476 + 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 -38.410687 -428.030203 -428.030203 817.649720 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -48.227764 -24.113882 -24.113882 0.000000 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + 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. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + 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 50 iters 50 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 + + + + NWChem DFT Gradient Module + -------------------------- + + + naphthalene in ma-SVP basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.336590 -4.571370 0.000000 -0.003118 0.007821 0.000000 + 2 C -1.336590 -4.571370 0.000000 0.003118 0.007821 0.000000 + 3 C -2.646767 -2.341846 0.000000 0.004377 -0.001415 0.000000 + 4 C -1.332338 0.000000 0.000000 0.011973 0.000000 0.000000 + 5 C 1.332338 0.000000 0.000000 -0.011973 -0.000000 0.000000 + 6 C 2.646767 -2.341846 0.000000 -0.004377 -0.001415 0.000000 + 7 C 2.646767 2.341846 0.000000 -0.004377 0.001415 0.000000 + 8 C 1.336590 4.571370 0.000000 -0.003118 -0.007821 0.000000 + 9 C -1.336590 4.571370 0.000000 0.003118 -0.007821 0.000000 + 10 C -2.646767 2.341846 0.000000 0.004377 0.001415 0.000000 + 11 H 2.340238 -6.380582 0.000000 0.000590 -0.002821 0.000000 + 12 H -2.340238 -6.380582 0.000000 -0.000590 -0.002821 0.000000 + 13 H -4.717381 -2.326064 0.000000 -0.002862 0.000099 0.000000 + 14 H 4.717381 -2.326064 0.000000 0.002862 0.000099 0.000000 + 15 H 4.717381 2.326064 0.000000 0.002862 -0.000099 0.000000 + 16 H 2.340238 6.380582 0.000000 0.000590 0.002821 0.000000 + 17 H -2.340238 6.380582 0.000000 -0.000590 0.002821 0.000000 + 18 H -4.717381 2.326064 0.000000 -0.002862 -0.000099 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 1.53 | + ---------------------------------------- + | WALL | 0.00 | 1.53 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -385.44466906 0.0D+00 0.01016 0.00203 0.00000 0.00000 9.6 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.41459 -0.00495 + 2 Stretch 1 6 1.36845 -0.00554 + 3 Stretch 1 11 1.09484 0.00275 + 4 Stretch 2 3 1.36845 -0.00554 + 5 Stretch 2 12 1.09484 0.00275 + 6 Stretch 3 4 1.42111 -0.00277 + 7 Stretch 3 13 1.09575 0.00286 + 8 Stretch 4 5 1.41009 -0.01016 + 9 Stretch 4 10 1.42111 -0.00277 + 10 Stretch 5 6 1.42111 -0.00277 + 11 Stretch 5 7 1.42111 -0.00277 + 12 Stretch 6 14 1.09575 0.00286 + 13 Stretch 7 8 1.36845 -0.00554 + 14 Stretch 7 15 1.09575 0.00286 + 15 Stretch 8 9 1.41459 -0.00495 + 16 Stretch 8 16 1.09484 0.00275 + 17 Stretch 9 10 1.36845 -0.00554 + 18 Stretch 9 17 1.09484 0.00275 + 19 Stretch 10 18 1.09575 0.00286 + 20 Bend 1 2 3 120.44057 -0.00008 + 21 Bend 1 2 12 119.01904 -0.00043 + 22 Bend 1 6 5 120.25485 -0.00077 + 23 Bend 1 6 14 120.87725 0.00043 + 24 Bend 2 1 6 120.44057 -0.00008 + 25 Bend 2 1 11 119.01904 -0.00043 + 26 Bend 2 3 4 120.25485 -0.00077 + 27 Bend 2 3 13 120.87725 0.00043 + 28 Bend 3 2 12 120.54040 0.00051 + 29 Bend 3 4 5 119.30458 0.00086 + 30 Bend 3 4 10 121.39084 -0.00171 + 31 Bend 4 3 13 118.86789 0.00034 + 32 Bend 4 5 6 119.30458 0.00086 + 33 Bend 4 5 7 119.30458 0.00086 + 34 Bend 4 10 9 120.25485 -0.00077 + 35 Bend 4 10 18 118.86789 0.00034 + 36 Bend 5 4 10 119.30458 0.00086 + 37 Bend 5 6 14 118.86789 0.00034 + 38 Bend 5 7 8 120.25485 -0.00077 + 39 Bend 5 7 15 118.86789 0.00034 + 40 Bend 6 1 11 120.54040 0.00051 + 41 Bend 6 5 7 121.39084 -0.00171 + 42 Bend 7 8 9 120.44057 -0.00008 + 43 Bend 7 8 16 120.54040 0.00051 + 44 Bend 8 7 15 120.87725 0.00043 + 45 Bend 8 9 10 120.44057 -0.00008 + 46 Bend 8 9 17 119.01904 -0.00043 + 47 Bend 9 8 16 119.01904 -0.00043 + 48 Bend 9 10 18 120.87725 0.00043 + 49 Bend 10 9 17 120.54040 0.00051 + 50 Torsion 1 2 3 4 0.00000 0.00000 + 51 Torsion 1 2 3 13 180.00000 -0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 -0.00000 + 59 Torsion 3 2 1 11 180.00000 -0.00000 + 60 Torsion 3 4 5 6 0.00000 -0.00000 + 61 Torsion 3 4 5 7 180.00000 -0.00000 + 62 Torsion 3 4 10 9 180.00000 0.00000 + 63 Torsion 3 4 10 18 0.00000 -0.00000 + 64 Torsion 4 3 2 12 180.00000 0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 -0.00000 + 67 Torsion 4 5 7 15 180.00000 0.00000 + 68 Torsion 4 10 9 8 0.00000 -0.00000 + 69 Torsion 4 10 9 17 180.00000 -0.00000 + 70 Torsion 5 4 3 13 180.00000 0.00000 + 71 Torsion 5 4 10 9 0.00000 0.00000 + 72 Torsion 5 4 10 18 180.00000 -0.00000 + 73 Torsion 5 6 1 11 180.00000 -0.00000 + 74 Torsion 5 7 8 9 0.00000 0.00000 + 75 Torsion 5 7 8 16 180.00000 0.00000 + 76 Torsion 6 1 2 12 180.00000 -0.00000 + 77 Torsion 6 5 4 10 180.00000 -0.00000 + 78 Torsion 6 5 7 8 180.00000 -0.00000 + 79 Torsion 6 5 7 15 0.00000 0.00000 + 80 Torsion 7 5 4 10 -0.00000 -0.00000 + 81 Torsion 7 5 6 14 0.00000 0.00000 + 82 Torsion 7 8 9 10 0.00000 -0.00000 + 83 Torsion 7 8 9 17 180.00000 0.00000 + 84 Torsion 8 9 10 18 180.00000 0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 -0.00000 + 88 Torsion 11 1 2 12 0.00000 -0.00000 + 89 Torsion 11 1 6 14 0.00000 0.00000 + 90 Torsion 12 2 3 13 0.00000 -0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + 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. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + 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 50 iters 50 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 + + + WARNING : Found 2 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 2.40954E-06 + Largest S eigenvalue : 3.85287E-06 + + + !! The overlap matrix has 2 vectors deemed linearly dependent with + eigenvalues: + 2.41D-06 3.85D-06 + + + Loading old vectors from job with title : + +naphthalene in ma-SVP basis set + + + 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 ag 2 b3u 3 b2u 4 b1g 5 ag + 6 b3u 7 b2u 8 ag 9 b1g 10 b3u + 11 ag 12 b2u 13 b3u 14 ag 15 b1g + 16 b2u 17 b3u 18 ag 19 b2u 20 b1g + 21 ag 22 b3u 23 ag 24 b1g 25 b2u + 26 b1u 27 b3u 28 b2u 29 b3g 30 b1g + 31 ag 32 b2g 33 b1u 34 au 35 b3g + 36 b2g 37 ag 38 b2u 39 b3u 40 b1u + 41 b1g 42 ag 43 ag 44 b3u + + Time after variat. SCF: 9.8 + Time prior to 1st pass: 9.8 + + Grid_pts file = ./dft_napht_masvp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 242 + Stack Space remaining (MW): 26.21 26212740 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -385.4451391246 -8.43D+02 1.01D-03 1.40D-03 10.7 + d= 0,ls=0.0,diis 2 -385.4452794546 -1.40D-04 1.32D-04 1.54D-04 11.5 + d= 0,ls=0.0,diis 3 -385.4452879857 -8.53D-06 8.20D-05 9.22D-05 12.4 + d= 0,ls=0.0,diis 4 -385.4453001165 -1.21D-05 1.59D-05 3.97D-06 13.2 + d= 0,ls=0.0,diis 5 -385.4453006321 -5.16D-07 4.57D-06 3.25D-07 14.0 + + + Total DFT energy = -385.445300632137 + One electron energy = -1423.959483549073 + Coulomb energy = 638.283806622988 + Exchange-Corr. energy = -56.938634111695 + Nuclear repulsion energy = 457.169010405643 + + Numeric. integr. density = 67.999983205911 + + Total iterative time = 4.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 1.0 1.0 + b1g 6.0 6.0 + b1u 2.0 2.0 + b2g 1.0 1.0 + b2u 7.0 7.0 + b3g 1.0 1.0 + b3u 7.0 7.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.056974D+01 Symmetry=ag + MO Center= -2.0D-11, 5.9D-15, 2.1D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697921 4 C s 73 0.697921 5 C s + 69 -0.120179 4 C s 87 -0.120179 5 C s + 51 0.059016 3 C s 105 0.059016 6 C s + 123 0.059016 7 C s 177 0.059016 10 C s + 37 0.034851 3 C s 91 0.034851 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.056914D+01 Symmetry=b3u + MO Center= 2.0D-11, -1.4D-18, 2.3D-32, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697199 4 C s 73 -0.697199 5 C s + 70 -0.058202 4 C px 88 -0.058202 5 C px + 37 0.038989 3 C s 91 -0.038989 6 C s + 109 -0.038989 7 C s 163 0.038989 10 C s + 56 0.032419 4 C s 74 -0.032419 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.056426D+01 Symmetry=b2u + MO Center= -1.1D-10, -1.9D-10, -2.7D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.411678 3 C s 91 0.411678 6 C s + 109 -0.411678 7 C s 163 -0.411678 10 C s + 1 0.274333 1 C s 19 0.274333 2 C s + 127 -0.274333 8 C s 145 -0.274333 9 C s + 51 -0.065130 3 C s 105 -0.065130 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.056422D+01 Symmetry=ag + MO Center= 9.5D-11, 1.9D-10, 3.3D-21, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.408666 3 C s 91 0.408666 6 C s + 109 0.408666 7 C s 163 0.408666 10 C s + 1 0.277320 1 C s 19 0.277320 2 C s + 127 0.277320 8 C s 145 0.277320 9 C s + 69 -0.084268 4 C s 87 -0.084268 5 C s + + Vector 5 Occ=2.000000D+00 E=-1.056418D+01 Symmetry=b1g + MO Center= 1.1D-10, 1.8D-10, -8.1D-18, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.466004 3 C s 91 -0.466004 6 C s + 109 0.466004 7 C s 163 -0.466004 10 C s + 1 -0.165690 1 C s 19 0.165690 2 C s + 127 0.165690 8 C s 145 -0.165690 9 C s + 71 -0.082542 4 C py 89 0.082542 5 C py + + Vector 6 Occ=2.000000D+00 E=-1.056414D+01 Symmetry=b3u + MO Center= -9.5D-11, -1.8D-10, 2.1D-28, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.464566 3 C s 91 -0.464566 6 C s + 109 -0.464566 7 C s 163 0.464566 10 C s + 1 -0.165328 1 C s 19 0.165328 2 C s + 127 -0.165328 8 C s 145 0.165328 9 C s + 55 -0.054004 4 C s 73 0.054004 5 C s + + Vector 7 Occ=2.000000D+00 E=-1.056336D+01 Symmetry=b2u + MO Center= 9.0D-12, -6.3D-11, 5.5D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.411665 1 C s 19 0.411665 2 C s + 127 -0.411665 8 C s 145 -0.411665 9 C s + 37 -0.274149 3 C s 91 -0.274149 6 C s + 109 0.274149 7 C s 163 0.274149 10 C s + 15 -0.027748 1 C s 33 -0.027748 2 C s + + Vector 8 Occ=2.000000D+00 E=-1.056334D+01 Symmetry=ag + MO Center= -1.5D-11, 6.3D-11, 4.6D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.409695 1 C s 19 0.409695 2 C s + 127 0.409695 8 C s 145 0.409695 9 C s + 37 -0.276506 3 C s 91 -0.276506 6 C s + 109 -0.276506 7 C s 163 -0.276506 10 C s + 51 0.036816 3 C s 105 0.036816 6 C s + + Vector 9 Occ=2.000000D+00 E=-1.056291D+01 Symmetry=b1g + MO Center= -9.1D-12, -3.2D-16, -1.0D-29, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.465902 1 C s 19 -0.465902 2 C s + 127 -0.465902 8 C s 145 0.465902 9 C s + 37 0.165506 3 C s 91 -0.165506 6 C s + 109 0.165506 7 C s 163 -0.165506 10 C s + 53 0.080842 3 C py 107 -0.080842 6 C py + + Vector 10 Occ=2.000000D+00 E=-1.056289D+01 Symmetry=b3u + MO Center= 1.5D-11, -2.0D-13, 1.3D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.466048 1 C s 19 -0.466048 2 C s + 127 0.466048 8 C s 145 -0.466048 9 C s + 37 0.164987 3 C s 91 -0.164987 6 C s + 109 -0.164987 7 C s 163 0.164987 10 C s + 70 -0.086142 4 C px 88 -0.086142 5 C px + + Vector 11 Occ=2.000000D+00 E=-9.758293D-01 Symmetry=ag + MO Center= -5.8D-15, 1.3D-14, -2.5D-18, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.255357 4 C s 74 0.255357 5 C s + 69 0.188738 4 C s 87 0.188738 5 C s + 38 0.162303 3 C s 92 0.162303 6 C s + 110 0.162303 7 C s 164 0.162303 10 C s + 2 0.134010 1 C s 20 0.134010 2 C s + + Vector 12 Occ=2.000000D+00 E=-9.186033D-01 Symmetry=b2u + MO Center= 3.5D-15, 6.5D-15, -1.5D-15, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.225157 1 C s 20 0.225157 2 C s + 128 -0.225157 8 C s 146 -0.225157 9 C s + 38 0.158641 3 C s 92 0.158641 6 C s + 110 -0.158641 7 C s 164 -0.158641 10 C s + 1 -0.116661 1 C s 19 -0.116661 2 C s + + Vector 13 Occ=2.000000D+00 E=-8.660528D-01 Symmetry=b3u + MO Center= 5.7D-15, -1.9D-16, 6.3D-31, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.228831 3 C s 92 -0.228831 6 C s + 110 -0.228831 7 C s 164 0.228831 10 C s + 56 0.200476 4 C s 74 -0.200476 5 C s + 70 -0.154156 4 C px 88 -0.154156 5 C px + 37 -0.116444 3 C s 91 0.116444 6 C s + + Vector 14 Occ=2.000000D+00 E=-8.311092D-01 Symmetry=ag + MO Center= 1.9D-15, -1.9D-14, -5.6D-18, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.245391 4 C s 74 -0.245391 5 C s + 2 0.230213 1 C s 20 0.230213 2 C s + 128 0.230213 8 C s 146 0.230213 9 C s + 55 0.120190 4 C s 73 0.120190 5 C s + 1 -0.116105 1 C s 19 -0.116105 2 C s + + Vector 15 Occ=2.000000D+00 E=-8.077278D-01 Symmetry=b1g + MO Center= 4.5D-15, 4.1D-15, -2.1D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.279011 4 C py 89 -0.279011 5 C py + 38 -0.234185 3 C s 92 0.234185 6 C s + 110 -0.234185 7 C s 164 0.234185 10 C s + 2 0.160440 1 C s 20 -0.160440 2 C s + 128 -0.160440 8 C s 146 0.160440 9 C s + + Vector 16 Occ=2.000000D+00 E=-7.069495D-01 Symmetry=b2u + MO Center= -4.2D-15, 2.0D-15, 1.7D-30, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.188071 3 C s 105 -0.188071 6 C s + 123 0.188071 7 C s 177 0.188071 10 C s + 38 0.186097 3 C s 92 0.186097 6 C s + 110 -0.186097 7 C s 164 -0.186097 10 C s + 59 -0.158795 4 C py 77 -0.158795 5 C py + + Vector 17 Occ=2.000000D+00 E=-6.918842D-01 Symmetry=b3u + MO Center= -3.8D-15, -3.3D-15, 4.9D-31, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.200105 4 C s 74 -0.200105 5 C s + 2 0.188034 1 C s 20 -0.188034 2 C s + 128 0.188034 8 C s 146 -0.188034 9 C s + 41 0.167568 3 C py 95 -0.167568 6 C py + 113 0.167568 7 C py 167 -0.167568 10 C py + + Vector 18 Occ=2.000000D+00 E=-6.778770D-01 Symmetry=ag + MO Center= -1.4D-16, -8.4D-15, 3.4D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.199192 4 C px 76 -0.199192 5 C px + 38 -0.169498 3 C s 92 -0.169498 6 C s + 110 -0.169498 7 C s 164 -0.169498 10 C s + 69 -0.149930 4 C s 87 -0.149930 5 C s + 56 0.142441 4 C s 74 0.142441 5 C s + + Vector 19 Occ=2.000000D+00 E=-5.924074D-01 Symmetry=b2u + MO Center= -3.6D-15, 6.6D-15, -5.0D-31, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.182319 3 C s 105 0.182319 6 C s + 123 -0.182319 7 C s 177 -0.182319 10 C s + 40 0.154415 3 C px 94 -0.154415 6 C px + 112 0.154415 7 C px 166 -0.154415 10 C px + 4 -0.145672 1 C px 22 0.145672 2 C px + + Vector 20 Occ=2.000000D+00 E=-5.824314D-01 Symmetry=b1g + MO Center= 5.4D-17, 2.7D-16, -2.1D-32, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.339994 3 C s 93 -0.339994 6 C s + 111 0.339994 7 C s 165 -0.339994 10 C s + 3 0.281795 1 C s 21 -0.281795 2 C s + 129 -0.281795 8 C s 147 0.281795 9 C s + 62 0.178014 4 C py 80 -0.178014 5 C py + + Vector 21 Occ=2.000000D+00 E=-5.697026D-01 Symmetry=ag + MO Center= -7.6D-15, 1.0D-14, -5.0D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.214315 1 C py 23 0.214315 2 C py + 131 -0.214315 8 C py 149 -0.214315 9 C py + 41 -0.142834 3 C py 95 -0.142834 6 C py + 113 0.142834 7 C py 167 0.142834 10 C py + 57 -0.141816 4 C s 75 -0.141816 5 C s + + Vector 22 Occ=2.000000D+00 E=-5.179442D-01 Symmetry=b3u + MO Center= -3.1D-14, -4.5D-14, 4.7D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.392515 4 C s 75 -0.392515 5 C s + 70 0.226707 4 C px 88 0.226707 5 C px + 40 0.212435 3 C px 94 0.212435 6 C px + 112 0.212435 7 C px 166 0.212435 10 C px + 191 -0.205606 13 H s 196 0.205606 14 H s + + Vector 23 Occ=2.000000D+00 E=-5.138039D-01 Symmetry=ag + MO Center= 3.1D-14, 3.4D-16, -2.5D-29, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.249049 4 C px 76 -0.249049 5 C px + 4 0.224327 1 C px 22 -0.224327 2 C px + 130 0.224327 8 C px 148 -0.224327 9 C px + 57 0.149506 4 C s 75 0.149506 5 C s + 181 0.116470 11 H s 186 0.116470 12 H s + + Vector 24 Occ=2.000000D+00 E=-4.874702D-01 Symmetry=b1g + MO Center= -2.3D-17, 4.4D-14, -5.8D-31, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.238150 3 C px 94 0.238150 6 C px + 112 -0.238150 7 C px 166 -0.238150 10 C px + 71 0.225914 4 C py 89 -0.225914 5 C py + 191 -0.193266 13 H s 196 0.193266 14 H s + 201 -0.193266 15 H s 216 0.193266 18 H s + + Vector 25 Occ=2.000000D+00 E=-4.866149D-01 Symmetry=b2u + MO Center= -1.3D-14, -9.3D-15, 3.5D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.225536 4 C py 77 -0.225536 5 C py + 41 0.213227 3 C py 95 0.213227 6 C py + 113 0.213227 7 C py 167 0.213227 10 C py + 5 -0.190758 1 C py 23 -0.190758 2 C py + 131 -0.190758 8 C py 149 -0.190758 9 C py + + Vector 26 Occ=2.000000D+00 E=-4.687275D-01 Symmetry=b1u + MO Center= -5.0D-15, 7.6D-16, 5.2D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.242666 4 C pz 78 0.242666 5 C pz + 42 0.165070 3 C pz 96 0.165070 6 C pz + 114 0.165070 7 C pz 168 0.165070 10 C pz + 6 0.135591 1 C pz 24 0.135591 2 C pz + 132 0.135591 8 C pz 150 0.135591 9 C pz + + Vector 27 Occ=2.000000D+00 E=-4.679577D-01 Symmetry=b3u + MO Center= 2.6D-15, 2.6D-15, -3.8D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218780 1 C py 23 -0.218780 2 C py + 131 -0.218780 8 C py 149 0.218780 9 C py + 181 -0.203129 11 H s 186 0.203129 12 H s + 206 -0.203129 16 H s 211 0.203129 17 H s + 39 -0.197576 3 C s 93 0.197576 6 C s + + Vector 28 Occ=2.000000D+00 E=-4.343098D-01 Symmetry=b2u + MO Center= 4.9D-17, -1.3D-16, -1.9D-30, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.243076 1 C px 22 -0.243076 2 C px + 130 -0.243076 8 C px 148 0.243076 9 C px + 191 -0.148908 13 H s 196 -0.148908 14 H s + 201 0.148908 15 H s 216 0.148908 18 H s + 40 0.146534 3 C px 94 -0.146534 6 C px + + Vector 29 Occ=2.000000D+00 E=-4.009839D-01 Symmetry=b1g + MO Center= 1.4D-14, -1.5D-15, -7.5D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.228934 3 C py 95 -0.228934 6 C py + 113 -0.228934 7 C py 167 0.228934 10 C py + 59 -0.225573 4 C py 77 0.225573 5 C py + 5 0.186155 1 C py 23 -0.186155 2 C py + 131 0.186155 8 C py 149 -0.186155 9 C py + + Vector 30 Occ=2.000000D+00 E=-3.983654D-01 Symmetry=b3g + MO Center= 1.1D-15, 5.3D-15, 1.4D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.236232 1 C pz 24 0.236232 2 C pz + 132 -0.236232 8 C pz 150 -0.236232 9 C pz + 42 0.156065 3 C pz 96 0.156065 6 C pz + 114 -0.156065 7 C pz 168 -0.156065 10 C pz + 9 0.136117 1 C pz 27 0.136117 2 C pz + + Vector 31 Occ=2.000000D+00 E=-3.934549D-01 Symmetry=ag + MO Center= 9.2D-16, 4.2D-16, -2.0D-18, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.279260 4 C px 76 -0.279260 5 C px + 191 0.169914 13 H s 196 0.169914 14 H s + 201 0.169914 15 H s 216 0.169914 18 H s + 4 -0.167277 1 C px 22 0.167277 2 C px + 130 -0.167277 8 C px 148 0.167277 9 C px + + Vector 32 Occ=2.000000D+00 E=-3.495297D-01 Symmetry=b2g + MO Center= 6.8D-15, 8.9D-15, 2.4D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233359 3 C pz 96 -0.233359 6 C pz + 114 -0.233359 7 C pz 168 0.233359 10 C pz + 60 0.194644 4 C pz 78 -0.194644 5 C pz + 45 0.146862 3 C pz 99 -0.146862 6 C pz + 117 -0.146862 7 C pz 171 0.146862 10 C pz + + Vector 33 Occ=2.000000D+00 E=-3.010230D-01 Symmetry=b1u + MO Center= 4.5D-17, -6.2D-15, 2.9D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.270058 4 C pz 78 0.270058 5 C pz + 6 -0.233764 1 C pz 24 -0.233764 2 C pz + 132 -0.233764 8 C pz 150 -0.233764 9 C pz + 63 0.190750 4 C pz 81 0.190750 5 C pz + 9 -0.160596 1 C pz 27 -0.160596 2 C pz + + Vector 34 Occ=2.000000D+00 E=-2.719710D-01 Symmetry=au + MO Center= -8.1D-16, -8.8D-15, 5.7D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254716 3 C pz 96 -0.254716 6 C pz + 114 0.254716 7 C pz 168 -0.254716 10 C pz + 45 0.185815 3 C pz 99 -0.185815 6 C pz + 117 0.185815 7 C pz 171 -0.185815 10 C pz + 6 -0.168123 1 C pz 24 0.168123 2 C pz + + Vector 35 Occ=0.000000D+00 E=-1.977487D-02 Symmetry=b3g + MO Center= -2.5D-15, 7.0D-15, -1.5D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.284674 3 C pz 99 0.284674 6 C pz + 117 -0.284674 7 C pz 171 -0.284674 10 C pz + 42 0.257001 3 C pz 96 0.257001 6 C pz + 114 -0.257001 7 C pz 168 -0.257001 10 C pz + 54 0.253355 3 C pz 108 0.253355 6 C pz + + Vector 36 Occ=0.000000D+00 E= 7.942344D-03 Symmetry=b2g + MO Center= -1.4D-16, 1.9D-16, -2.8D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.403652 4 C pz 90 -0.403652 5 C pz + 18 0.375075 1 C pz 36 -0.375075 2 C pz + 144 0.375075 8 C pz 162 -0.375075 9 C pz + 63 0.341660 4 C pz 81 -0.341660 5 C pz + 9 0.282212 1 C pz 27 -0.282212 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.935633D-02 Symmetry=ag + MO Center= 1.4D-11, -1.8D-11, 1.1D-15, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.470721 4 C s 87 8.470721 5 C s + 51 -5.135767 3 C s 105 -5.135767 6 C s + 123 -5.135767 7 C s 177 -5.135767 10 C s + 70 -2.890116 4 C px 88 2.890116 5 C px + 53 -1.300308 3 C py 107 -1.300308 6 C py + + Vector 38 Occ=0.000000D+00 E= 2.527225D-02 Symmetry=b2u + MO Center= -2.1D-14, 1.9D-11, -5.8D-16, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.204987 1 C s 33 6.204987 2 C s + 141 -6.204987 8 C s 159 -6.204987 9 C s + 51 -4.525527 3 C s 105 -4.525527 6 C s + 123 4.525527 7 C s 177 4.525527 10 C s + 53 2.932699 3 C py 107 2.932699 6 C py + + Vector 39 Occ=0.000000D+00 E= 2.623752D-02 Symmetry=b3u + MO Center= 1.1D-12, 6.6D-13, 6.9D-15, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.566277 4 C px 88 5.566277 5 C px + 51 3.763245 3 C s 105 -3.763245 6 C s + 123 -3.763245 7 C s 177 3.763245 10 C s + 15 -3.672306 1 C s 33 3.672306 2 C s + 141 -3.672306 8 C s 159 3.672306 9 C s + + Vector 40 Occ=0.000000D+00 E= 3.724203D-02 Symmetry=b1u + MO Center= -1.8D-15, -2.9D-15, -1.2D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.741946 3 C pz 108 0.741946 6 C pz + 126 0.741946 7 C pz 180 0.741946 10 C pz + 72 -0.657505 4 C pz 90 -0.657505 5 C pz + 63 -0.252297 4 C pz 81 -0.252297 5 C pz + 18 -0.245388 1 C pz 36 -0.245388 2 C pz + + Vector 41 Occ=0.000000D+00 E= 4.677552D-02 Symmetry=b1g + MO Center= 4.1D-12, -2.1D-12, -4.9D-15, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 9.836714 4 C py 89 -9.836714 5 C py + 15 -6.248470 1 C s 33 6.248470 2 C s + 141 6.248470 8 C s 159 -6.248470 9 C s + 53 4.871988 3 C py 107 -4.871988 6 C py + 125 -4.871988 7 C py 179 4.871988 10 C py + + Vector 42 Occ=0.000000D+00 E= 4.730637D-02 Symmetry=ag + MO Center= -4.2D-12, -5.8D-12, 3.7D-16, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.632902 3 C s 105 11.632902 6 C s + 123 11.632902 7 C s 177 11.632902 10 C s + 69 -9.715983 4 C s 87 -9.715983 5 C s + 15 -6.800977 1 C s 33 -6.800977 2 C s + 141 -6.800977 8 C s 159 -6.800977 9 C s + + Vector 43 Occ=0.000000D+00 E= 6.666873D-02 Symmetry=ag + MO Center= -1.8D-12, 2.3D-14, -3.4D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.379164 4 C s 87 14.379164 5 C s + 51 -7.594327 3 C s 105 -7.594327 6 C s + 123 -7.594327 7 C s 177 -7.594327 10 C s + 70 -3.051310 4 C px 88 3.051310 5 C px + 53 -1.909925 3 C py 107 -1.909925 6 C py + + Vector 44 Occ=0.000000D+00 E= 7.801205D-02 Symmetry=b3u + MO Center= -6.5D-12, 7.0D-12, 2.0D-14, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.341202 1 C s 33 -15.341202 2 C s + 141 15.341202 8 C s 159 -15.341202 9 C s + 69 11.642904 4 C s 87 -11.642904 5 C s + 70 10.483372 4 C px 88 10.483372 5 C px + 51 5.373211 3 C s 105 -5.373211 6 C s + + Vector 45 Occ=0.000000D+00 E= 7.839072D-02 Symmetry=b2u + MO Center= -7.8D-12, 3.7D-12, 2.5D-14, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.425103 3 C s 105 17.425103 6 C s + 123 -17.425103 7 C s 177 -17.425103 10 C s + 15 -7.857750 1 C s 33 -7.857750 2 C s + 141 7.857750 8 C s 159 7.857750 9 C s + 71 6.470209 4 C py 89 6.470209 5 C py + + Vector 46 Occ=0.000000D+00 E= 8.237046D-02 Symmetry=b1u + MO Center= 1.5D-16, -3.7D-15, 2.7D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.306541 1 C pz 36 0.306541 2 C pz + 144 0.306541 8 C pz 162 0.306541 9 C pz + 54 0.294734 3 C pz 108 0.294734 6 C pz + 126 0.294734 7 C pz 180 0.294734 10 C pz + 45 -0.251277 3 C pz 99 -0.251277 6 C pz + + Vector 47 Occ=0.000000D+00 E= 9.111866D-02 Symmetry=b2g + MO Center= -1.4D-14, -4.7D-15, -2.6D-14, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.163514 4 C pz 90 -4.163514 5 C pz + 54 -2.319999 3 C pz 108 2.319999 6 C pz + 126 2.319999 7 C pz 180 -2.319999 10 C pz + 18 -0.965102 1 C pz 36 0.965102 2 C pz + 144 -0.965102 8 C pz 162 0.965102 9 C pz + + Vector 48 Occ=0.000000D+00 E= 1.025175D-01 Symmetry=b2u + MO Center= -7.2D-13, -4.2D-13, -2.7D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.164049 1 C s 33 7.164049 2 C s + 141 -7.164049 8 C s 159 -7.164049 9 C s + 71 4.365321 4 C py 89 4.365321 5 C py + 53 2.638767 3 C py 107 2.638767 6 C py + 125 2.638767 7 C py 179 2.638767 10 C py + + Vector 49 Occ=0.000000D+00 E= 1.061601D-01 Symmetry=b3g + MO Center= -5.3D-17, 2.8D-16, -2.4D-14, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.624043 1 C pz 36 0.624043 2 C pz + 144 -0.624043 8 C pz 162 -0.624043 9 C pz + 9 -0.242750 1 C pz 27 -0.242750 2 C pz + 135 0.242750 8 C pz 153 0.242750 9 C pz + 54 -0.161303 3 C pz 108 -0.161303 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.143882D-01 Symmetry=au + MO Center= 1.2D-15, 7.8D-15, 2.7D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.733674 1 C pz 36 -1.733674 2 C pz + 144 -1.733674 8 C pz 162 1.733674 9 C pz + 54 0.704019 3 C pz 108 -0.704019 6 C pz + 126 0.704019 7 C pz 180 -0.704019 10 C pz + 45 0.257089 3 C pz 99 -0.257089 6 C pz + + Vector 51 Occ=0.000000D+00 E= 1.198822D-01 Symmetry=b1g + MO Center= 2.2D-12, -1.2D-11, 1.0D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -10.419352 3 C py 107 10.419352 6 C py + 125 10.419352 7 C py 179 -10.419352 10 C py + 16 9.531554 1 C px 34 9.531554 2 C px + 142 -9.531554 8 C px 160 -9.531554 9 C px + 51 5.682053 3 C s 105 -5.682053 6 C s + + Vector 52 Occ=0.000000D+00 E= 1.290633D-01 Symmetry=b3u + MO Center= 3.5D-12, -3.2D-12, 7.6D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.140793 3 C s 105 -7.140793 6 C s + 123 -7.140793 7 C s 177 7.140793 10 C s + 69 3.697176 4 C s 87 -3.697176 5 C s + 15 -3.657606 1 C s 33 3.657606 2 C s + 141 -3.657606 8 C s 159 3.657606 9 C s + + Vector 53 Occ=0.000000D+00 E= 1.339267D-01 Symmetry=ag + MO Center= -3.6D-12, -8.1D-12, 2.6D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.108142 4 C s 87 9.108142 5 C s + 51 -6.746079 3 C s 105 -6.746079 6 C s + 123 -6.746079 7 C s 177 -6.746079 10 C s + 52 -2.455214 3 C px 106 2.455214 6 C px + 124 2.455214 7 C px 178 -2.455214 10 C px + + Vector 54 Occ=0.000000D+00 E= 1.515535D-01 Symmetry=b1u + MO Center= -4.7D-14, 2.1D-14, -4.9D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.774085 1 C pz 36 0.774085 2 C pz + 144 0.774085 8 C pz 162 0.774085 9 C pz + 54 -0.592467 3 C pz 108 -0.592467 6 C pz + 126 -0.592467 7 C pz 180 -0.592467 10 C pz + 72 -0.306684 4 C pz 90 -0.306684 5 C pz + + Vector 55 Occ=0.000000D+00 E= 1.539915D-01 Symmetry=au + MO Center= -2.9D-15, 6.1D-14, -3.3D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.778588 3 C pz 108 -0.778588 6 C pz + 126 0.778588 7 C pz 180 -0.778588 10 C pz + 9 0.440634 1 C pz 27 -0.440634 2 C pz + 135 -0.440634 8 C pz 153 0.440634 9 C pz + 18 -0.417784 1 C pz 36 0.417784 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.604614D-01 Symmetry=ag + MO Center= 1.6D-12, -3.8D-13, 4.8D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 21.508433 3 C s 105 21.508433 6 C s + 123 21.508433 7 C s 177 21.508433 10 C s + 15 -16.193774 1 C s 33 -16.193774 2 C s + 141 -16.193774 8 C s 159 -16.193774 9 C s + 69 -10.997631 4 C s 87 -10.997631 5 C s + + Vector 57 Occ=0.000000D+00 E= 1.608903D-01 Symmetry=b1g + MO Center= 3.7D-11, -2.7D-11, 3.5D-14, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.685592 4 C py 89 -19.685592 5 C py + 15 -15.332776 1 C s 33 15.332776 2 C s + 141 15.332776 8 C s 159 -15.332776 9 C s + 51 13.205054 3 C s 105 -13.205054 6 C s + 123 13.205054 7 C s 177 -13.205054 10 C s + + Vector 58 Occ=0.000000D+00 E= 1.689901D-01 Symmetry=b2g + MO Center= 4.3D-14, -7.4D-14, -5.4D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.080206 1 C pz 36 -3.080206 2 C pz + 144 3.080206 8 C pz 162 -3.080206 9 C pz + 72 -2.581000 4 C pz 90 2.581000 5 C pz + 54 1.963231 3 C pz 108 -1.963231 6 C pz + 126 -1.963231 7 C pz 180 1.963231 10 C pz + + Vector 59 Occ=0.000000D+00 E= 1.733192D-01 Symmetry=b1u + MO Center= 3.8D-14, 1.7D-14, 1.4D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.512525 4 C pz 90 2.512525 5 C pz + 54 -1.722029 3 C pz 108 -1.722029 6 C pz + 126 -1.722029 7 C pz 180 -1.722029 10 C pz + 63 -0.474790 4 C pz 81 -0.474790 5 C pz + 18 0.437094 1 C pz 36 0.437094 2 C pz + + Vector 60 Occ=0.000000D+00 E= 1.747029D-01 Symmetry=b3u + MO Center= 3.2D-13, 6.8D-12, -3.5D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.281053 1 C s 33 -8.281053 2 C s + 141 8.281053 8 C s 159 -8.281053 9 C s + 70 -7.988711 4 C px 88 -7.988711 5 C px + 53 -6.802334 3 C py 107 6.802334 6 C py + 125 -6.802334 7 C py 179 6.802334 10 C py + + Vector 61 Occ=0.000000D+00 E= 1.799806D-01 Symmetry=ag + MO Center= -4.3D-12, 1.1D-12, -1.3D-15, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.773620 4 C s 87 36.773620 5 C s + 51 -28.912321 3 C s 105 -28.912321 6 C s + 123 -28.912321 7 C s 177 -28.912321 10 C s + 15 10.024179 1 C s 33 10.024179 2 C s + 141 10.024179 8 C s 159 10.024179 9 C s + + Vector 62 Occ=0.000000D+00 E= 1.810076D-01 Symmetry=b2u + MO Center= -4.6D-12, -1.5D-12, 5.2D-18, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.134121 1 C px 34 -3.134121 2 C px + 52 3.123602 3 C px 106 -3.123602 6 C px + 124 3.123602 7 C px 142 -3.134121 8 C px + 160 3.134121 9 C px 178 -3.123602 10 C px + 71 2.729430 4 C py 89 2.729430 5 C py + + Vector 63 Occ=0.000000D+00 E= 1.921454D-01 Symmetry=b3g + MO Center= 3.3D-15, -3.9D-14, 1.2D-15, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.126472 3 C pz 108 2.126472 6 C pz + 126 -2.126472 7 C pz 180 -2.126472 10 C pz + 18 -1.150290 1 C pz 36 -1.150290 2 C pz + 144 1.150290 8 C pz 162 1.150290 9 C pz + 45 -0.367193 3 C pz 99 -0.367193 6 C pz + + Vector 64 Occ=0.000000D+00 E= 1.960358D-01 Symmetry=b2u + MO Center= -1.9D-11, 9.8D-12, 3.8D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 41.098182 3 C s 105 41.098182 6 C s + 123 -41.098182 7 C s 177 -41.098182 10 C s + 15 -26.979223 1 C s 33 -26.979223 2 C s + 141 26.979223 8 C s 159 26.979223 9 C s + 52 10.787101 3 C px 106 -10.787101 6 C px + + Vector 65 Occ=0.000000D+00 E= 1.963276D-01 Symmetry=b3u + MO Center= 1.7D-12, 2.2D-11, -7.6D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 45.846438 1 C s 33 -45.846438 2 C s + 141 45.846438 8 C s 159 -45.846438 9 C s + 69 35.407370 4 C s 87 -35.407370 5 C s + 17 10.062383 1 C py 35 -10.062383 2 C py + 143 -10.062383 8 C py 161 10.062383 9 C py + + Vector 66 Occ=0.000000D+00 E= 2.188120D-01 Symmetry=b2u + MO Center= -6.4D-12, 4.8D-13, 2.5D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.253870 3 C s 105 17.253870 6 C s + 123 -17.253870 7 C s 177 -17.253870 10 C s + 71 5.641046 4 C py 89 5.641046 5 C py + 53 4.386150 3 C py 107 4.386150 6 C py + 125 4.386150 7 C py 179 4.386150 10 C py + + Vector 67 Occ=0.000000D+00 E= 2.233508D-01 Symmetry=b3u + MO Center= 1.1D-12, 4.7D-12, -5.8D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 22.743987 1 C s 33 -22.743987 2 C s + 141 22.743987 8 C s 159 -22.743987 9 C s + 69 22.041250 4 C s 87 -22.041250 5 C s + 70 14.582384 4 C px 88 14.582384 5 C px + 51 12.306630 3 C s 105 -12.306630 6 C s + + Vector 68 Occ=0.000000D+00 E= 2.252508D-01 Symmetry=b1g + MO Center= -1.6D-12, -6.3D-14, -3.2D-16, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 29.917263 4 C py 89 -29.917263 5 C py + 16 -24.743034 1 C px 34 -24.743034 2 C px + 142 24.743034 8 C px 160 24.743034 9 C px + 53 22.411819 3 C py 107 -22.411819 6 C py + 125 -22.411819 7 C py 179 22.411819 10 C py + + Vector 69 Occ=0.000000D+00 E= 2.264793D-01 Symmetry=ag + MO Center= -5.7D-12, -4.6D-13, 7.9D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 20.060089 4 C s 87 20.060089 5 C s + 51 -7.082027 3 C s 105 -7.082027 6 C s + 123 -7.082027 7 C s 177 -7.082027 10 C s + 53 -4.406908 3 C py 107 -4.406908 6 C py + 125 4.406908 7 C py 179 4.406908 10 C py + + Vector 70 Occ=0.000000D+00 E= 2.326187D-01 Symmetry=ag + MO Center= 5.1D-13, 7.2D-13, -1.3D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 19.581032 4 C s 87 19.581032 5 C s + 51 -16.319745 3 C s 105 -16.319745 6 C s + 123 -16.319745 7 C s 177 -16.319745 10 C s + 15 6.569262 1 C s 33 6.569262 2 C s + 141 6.569262 8 C s 159 6.569262 9 C s + + Vector 71 Occ=0.000000D+00 E= 2.374311D-01 Symmetry=au + MO Center= -1.4D-15, 8.5D-14, -3.5D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 4.202775 1 C pz 36 -4.202775 2 C pz + 144 -4.202775 8 C pz 162 4.202775 9 C pz + 54 3.690610 3 C pz 108 -3.690610 6 C pz + 126 3.690610 7 C pz 180 -3.690610 10 C pz + 9 -0.399978 1 C pz 27 0.399978 2 C pz + + Vector 72 Occ=0.000000D+00 E= 2.502639D-01 Symmetry=b2g + MO Center= 2.6D-14, -2.7D-15, -1.1D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 12.054811 4 C pz 90 -12.054811 5 C pz + 54 -4.182087 3 C pz 108 4.182087 6 C pz + 126 4.182087 7 C pz 180 -4.182087 10 C pz + 18 -1.829133 1 C pz 36 1.829133 2 C pz + 144 -1.829133 8 C pz 162 1.829133 9 C pz + + Vector 73 Occ=0.000000D+00 E= 2.588539D-01 Symmetry=b2u + MO Center= 5.8D-13, 1.9D-11, -1.3D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 13.968314 3 C s 105 13.968314 6 C s + 123 -13.968314 7 C s 177 -13.968314 10 C s + 71 10.865906 4 C py 89 10.865906 5 C py + 53 5.064337 3 C py 107 5.064337 6 C py + 125 5.064337 7 C py 179 5.064337 10 C py + + Vector 74 Occ=0.000000D+00 E= 2.614815D-01 Symmetry=b1g + MO Center= -1.4D-11, 4.6D-13, 2.1D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 37.005128 4 C py 89 -37.005128 5 C py + 53 22.024127 3 C py 107 -22.024127 6 C py + 125 -22.024127 7 C py 179 22.024127 10 C py + 16 -17.349804 1 C px 34 -17.349804 2 C px + 142 17.349804 8 C px 160 17.349804 9 C px + + Vector 75 Occ=0.000000D+00 E= 2.629497D-01 Symmetry=b2g + MO Center= 3.2D-15, -8.7D-14, -6.7D-16, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.260779 4 C pz 90 -2.260779 5 C pz + 18 -1.483536 1 C pz 36 1.483536 2 C pz + 144 -1.483536 8 C pz 162 1.483536 9 C pz + 54 -1.454034 3 C pz 108 1.454034 6 C pz + 126 1.454034 7 C pz 180 -1.454034 10 C pz + + Vector 76 Occ=0.000000D+00 E= 2.755246D-01 Symmetry=b3u + MO Center= 1.6D-11, 2.5D-11, -4.5D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 34.587550 4 C px 88 34.587550 5 C px + 16 -23.454948 1 C px 34 -23.454948 2 C px + 142 -23.454948 8 C px 160 -23.454948 9 C px + 53 22.782066 3 C py 107 -22.782066 6 C py + 125 22.782066 7 C py 179 -22.782066 10 C py + + Vector 77 Occ=0.000000D+00 E= 2.777267D-01 Symmetry=ag + MO Center= 2.2D-11, -1.7D-11, 5.1D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 37.081706 4 C s 87 37.081706 5 C s + 51 -16.923616 3 C s 105 -16.923616 6 C s + 123 -16.923616 7 C s 177 -16.923616 10 C s + 70 -8.471550 4 C px 88 8.471550 5 C px + 53 -5.789867 3 C py 107 -5.789867 6 C py + + Vector 78 Occ=0.000000D+00 E= 2.904747D-01 Symmetry=b2u + MO Center= 1.2D-13, 3.1D-13, -9.8D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.875258 4 C py 89 5.875258 5 C py + 53 -4.603976 3 C py 107 -4.603976 6 C py + 125 -4.603976 7 C py 179 -4.603976 10 C py + 16 -2.591922 1 C px 34 2.591922 2 C px + 142 2.591922 8 C px 160 -2.591922 9 C px + + Vector 79 Occ=0.000000D+00 E= 3.017248D-01 Symmetry=b3u + MO Center= -2.4D-11, -7.9D-10, 1.9D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 86.612600 4 C px 88 86.612600 5 C px + 53 47.588307 3 C py 107 -47.588307 6 C py + 125 47.588307 7 C py 179 -47.588307 10 C py + 16 -39.564093 1 C px 34 -39.564093 2 C px + 142 -39.564093 8 C px 160 -39.564093 9 C px + + Vector 80 Occ=0.000000D+00 E= 3.084977D-01 Symmetry=b1g + MO Center= -1.9D-11, 6.2D-10, 2.1D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 33.882670 3 C py 71 33.718315 4 C py + 89 -33.718315 5 C py 107 -33.882670 6 C py + 125 -33.882670 7 C py 179 33.882670 10 C py + 16 -28.593816 1 C px 34 -28.593816 2 C px + 142 28.593816 8 C px 160 28.593816 9 C px + + Vector 81 Occ=0.000000D+00 E= 3.241852D-01 Symmetry=b2u + MO Center= -1.9D-11, 1.6D-11, 1.1D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 29.300086 3 C s 105 29.300086 6 C s + 123 -29.300086 7 C s 177 -29.300086 10 C s + 15 -17.563040 1 C s 33 -17.563040 2 C s + 141 17.563040 8 C s 159 17.563040 9 C s + 52 9.083133 3 C px 106 -9.083133 6 C px + + Vector 82 Occ=0.000000D+00 E= 3.328227D-01 Symmetry=b1g + MO Center= 3.5D-11, 3.2D-11, -1.5D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 18.242647 4 C py 89 -18.242647 5 C py + 51 13.809508 3 C s 105 -13.809508 6 C s + 123 13.809508 7 C s 177 -13.809508 10 C s + 15 -13.147693 1 C s 33 13.147693 2 C s + 141 13.147693 8 C s 159 -13.147693 9 C s + + Vector 83 Occ=0.000000D+00 E= 3.378868D-01 Symmetry=b3u + MO Center= 1.3D-12, 1.7D-12, -1.6D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.931915 4 C s 87 -6.931915 5 C s + 15 5.220393 1 C s 33 -5.220393 2 C s + 141 5.220393 8 C s 159 -5.220393 9 C s + 17 3.901091 1 C py 35 -3.901091 2 C py + 143 -3.901091 8 C py 161 3.901091 9 C py + + Vector 84 Occ=0.000000D+00 E= 3.450381D-01 Symmetry=ag + MO Center= -5.7D-13, 6.0D-12, -1.2D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 3.924518 4 C s 87 3.924518 5 C s + 15 -2.049786 1 C s 33 -2.049786 2 C s + 141 -2.049786 8 C s 159 -2.049786 9 C s + 39 -1.770730 3 C s 93 -1.770730 6 C s + 111 -1.770730 7 C s 165 -1.770730 10 C s + + Vector 85 Occ=0.000000D+00 E= 3.541512D-01 Symmetry=b1g + MO Center= -1.4D-12, 1.1D-10, 6.6D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 54.039813 3 C py 107 -54.039813 6 C py + 125 -54.039813 7 C py 179 54.039813 10 C py + 16 -42.544442 1 C px 34 -42.544442 2 C px + 71 42.492643 4 C py 89 -42.492643 5 C py + 142 42.544442 8 C px 160 42.544442 9 C px + + Vector 86 Occ=0.000000D+00 E= 3.615928D-01 Symmetry=b3u + MO Center= -4.3D-12, -9.4D-13, 1.4D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 26.695494 4 C s 87 -26.695494 5 C s + 15 26.097252 1 C s 33 -26.097252 2 C s + 141 26.097252 8 C s 159 -26.097252 9 C s + 51 11.263676 3 C s 105 -11.263676 6 C s + 123 -11.263676 7 C s 177 11.263676 10 C s + + Vector 87 Occ=0.000000D+00 E= 3.663994D-01 Symmetry=ag + MO Center= -4.5D-12, -4.6D-11, 4.7D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 34.415636 3 C s 105 34.415636 6 C s + 123 34.415636 7 C s 177 34.415636 10 C s + 69 -33.679894 4 C s 87 -33.679894 5 C s + 15 -17.648609 1 C s 33 -17.648609 2 C s + 141 -17.648609 8 C s 159 -17.648609 9 C s + + Vector 88 Occ=0.000000D+00 E= 3.902465D-01 Symmetry=b1g + MO Center= 9.1D-13, -1.7D-12, -3.3D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 16.921463 3 C py 107 -16.921463 6 C py + 125 -16.921463 7 C py 179 16.921463 10 C py + 16 -9.607313 1 C px 34 -9.607313 2 C px + 142 9.607313 8 C px 160 9.607313 9 C px + 71 5.914132 4 C py 89 -5.914132 5 C py + + Vector 89 Occ=0.000000D+00 E= 3.906030D-01 Symmetry=b3u + MO Center= -1.5D-11, 2.3D-11, 1.9D-17, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 39.590762 1 C s 33 -39.590762 2 C s + 141 39.590762 8 C s 159 -39.590762 9 C s + 69 27.359823 4 C s 87 -27.359823 5 C s + 70 19.136906 4 C px 88 19.136906 5 C px + 16 -15.412873 1 C px 34 -15.412873 2 C px + + Vector 90 Occ=0.000000D+00 E= 4.037138D-01 Symmetry=ag + MO Center= 1.9D-11, 4.8D-13, 8.1D-17, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.884157 4 C s 87 14.884157 5 C s + 51 -5.823130 3 C s 105 -5.823130 6 C s + 123 -5.823130 7 C s 177 -5.823130 10 C s + 57 -5.280561 4 C s 75 -5.280561 5 C s + 44 2.413007 3 C py 98 2.413007 6 C py + + Vector 91 Occ=0.000000D+00 E= 4.151972D-01 Symmetry=b2u + MO Center= 8.3D-12, 1.8D-11, 4.6D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 27.924696 3 C s 105 27.924696 6 C s + 123 -27.924696 7 C s 177 -27.924696 10 C s + 15 -17.957319 1 C s 33 -17.957319 2 C s + 141 17.957319 8 C s 159 17.957319 9 C s + 52 8.046935 3 C px 106 -8.046935 6 C px + + Vector 92 Occ=0.000000D+00 E= 4.422207D-01 Symmetry=b2u + MO Center= -8.0D-13, 3.9D-13, -4.4D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.532135 3 C s 105 5.532135 6 C s + 123 -5.532135 7 C s 177 -5.532135 10 C s + 52 4.069424 3 C px 106 -4.069424 6 C px + 124 4.069424 7 C px 178 -4.069424 10 C px + 71 3.561278 4 C py 89 3.561278 5 C py + + Vector 93 Occ=0.000000D+00 E= 5.479422D-01 Symmetry=b3u + MO Center= -1.8D-12, 2.1D-12, 6.9D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 10.045746 1 C s 33 -10.045746 2 C s + 141 10.045746 8 C s 159 -10.045746 9 C s + 69 9.457768 4 C s 87 -9.457768 5 C s + 57 -7.153277 4 C s 75 7.153277 5 C s + 3 4.521541 1 C s 21 -4.521541 2 C s + + Vector 94 Occ=0.000000D+00 E= 5.655611D-01 Symmetry=b1g + MO Center= -6.8D-13, -2.7D-12, -5.2D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.766104 3 C s 93 -5.766104 6 C s + 111 5.766104 7 C s 165 -5.766104 10 C s + 3 3.865031 1 C s 21 -3.865031 2 C s + 129 -3.865031 8 C s 147 3.865031 9 C s + 71 3.008832 4 C py 89 -3.008832 5 C py + + Vector 95 Occ=0.000000D+00 E= 5.693894D-01 Symmetry=ag + MO Center= 6.8D-13, 1.2D-13, 3.0D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.031809 4 C px 88 -2.031809 5 C px + 57 -1.525674 4 C s 75 -1.525674 5 C s + 44 0.787556 3 C py 98 0.787556 6 C py + 116 -0.787556 7 C py 170 -0.787556 10 C py + 39 0.757125 3 C s 93 0.757125 6 C s + + Vector 96 Occ=0.000000D+00 E= 5.959377D-01 Symmetry=b2u + MO Center= 1.4D-13, -6.4D-14, -1.4D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.087887 3 C s 105 7.087887 6 C s + 123 -7.087887 7 C s 177 -7.087887 10 C s + 15 -3.169559 1 C s 33 -3.169559 2 C s + 141 3.169559 8 C s 159 3.169559 9 C s + 52 2.162821 3 C px 106 -2.162821 6 C px + + Vector 97 Occ=0.000000D+00 E= 6.054787D-01 Symmetry=b3u + MO Center= -1.8D-13, 7.7D-13, 1.3D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 17.075640 4 C px 88 17.075640 5 C px + 53 11.822590 3 C py 107 -11.822590 6 C py + 125 11.822590 7 C py 179 -11.822590 10 C py + 69 -9.122798 4 C s 87 9.122798 5 C s + 16 -8.439350 1 C px 34 -8.439350 2 C px + + Vector 98 Occ=0.000000D+00 E= 6.201685D-01 Symmetry=b1g + MO Center= 2.3D-13, -3.9D-12, 5.0D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 18.322230 3 C py 107 -18.322230 6 C py + 125 -18.322230 7 C py 179 18.322230 10 C py + 16 -14.010340 1 C px 34 -14.010340 2 C px + 142 14.010340 8 C px 160 14.010340 9 C px + 39 -8.417459 3 C s 93 8.417459 6 C s + + Vector 99 Occ=0.000000D+00 E= 6.326911D-01 Symmetry=ag + MO Center= -9.1D-13, 7.7D-13, 1.6D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.612000 4 C s 87 9.612000 5 C s + 51 -5.592239 3 C s 105 -5.592239 6 C s + 123 -5.592239 7 C s 177 -5.592239 10 C s + 52 -1.896287 3 C px 106 1.896287 6 C px + 124 1.896287 7 C px 178 -1.896287 10 C px + + Vector 100 Occ=0.000000D+00 E= 6.812521D-01 Symmetry=b1u + MO Center= 3.0D-16, -1.2D-16, -7.3D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415240 3 C pz 99 0.415240 6 C pz + 117 0.415240 7 C pz 171 0.415240 10 C pz + 42 -0.358273 3 C pz 96 -0.358273 6 C pz + 114 -0.358273 7 C pz 168 -0.358273 10 C pz + 60 -0.331903 4 C pz 78 -0.331903 5 C pz + + Vector 101 Occ=0.000000D+00 E= 6.996267D-01 Symmetry=b3g + MO Center= 1.7D-15, -2.2D-14, -3.7D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.503316 1 C pz 27 0.503316 2 C pz + 135 -0.503316 8 C pz 153 -0.503316 9 C pz + 6 -0.443329 1 C pz 24 -0.443329 2 C pz + 132 0.443329 8 C pz 150 0.443329 9 C pz + 45 0.351000 3 C pz 99 0.351000 6 C pz + + Vector 102 Occ=0.000000D+00 E= 7.004509D-01 Symmetry=b3u + MO Center= -8.7D-13, -4.6D-14, 1.4D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 19.972678 4 C px 88 19.972678 5 C px + 16 -12.406773 1 C px 34 -12.406773 2 C px + 142 -12.406773 8 C px 160 -12.406773 9 C px + 15 11.257919 1 C s 33 -11.257919 2 C s + 141 11.257919 8 C s 159 -11.257919 9 C s + + Vector 103 Occ=0.000000D+00 E= 7.305230D-01 Symmetry=ag + MO Center= 6.4D-13, 5.7D-13, -1.5D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 16.923539 4 C s 87 16.923539 5 C s + 51 -7.068081 3 C s 105 -7.068081 6 C s + 123 -7.068081 7 C s 177 -7.068081 10 C s + 53 -3.646631 3 C py 107 -3.646631 6 C py + 125 3.646631 7 C py 179 3.646631 10 C py + + Vector 104 Occ=0.000000D+00 E= 7.317832D-01 Symmetry=b2g + MO Center= -1.3D-13, 3.3D-14, -3.6D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.591057 4 C pz 90 -1.591057 5 C pz + 45 -0.970468 3 C pz 99 0.970468 6 C pz + 117 0.970468 7 C pz 171 -0.970468 10 C pz + 63 0.507558 4 C pz 81 -0.507558 5 C pz + 42 0.504732 3 C pz 96 -0.504732 6 C pz + + Vector 105 Occ=0.000000D+00 E= 7.341974D-01 Symmetry=b1u + MO Center= 1.2D-13, 1.8D-14, 4.7D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.810878 3 C pz 99 0.810878 6 C pz + 117 0.810878 7 C pz 171 0.810878 10 C pz + 9 -0.689573 1 C pz 27 -0.689573 2 C pz + 135 -0.689573 8 C pz 153 -0.689573 9 C pz + 54 -0.666641 3 C pz 108 -0.666641 6 C pz + + Vector 106 Occ=0.000000D+00 E= 7.551465D-01 Symmetry=au + MO Center= 1.5D-15, -9.3D-14, -2.7D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902026 1 C pz 27 -0.902026 2 C pz + 135 -0.902026 8 C pz 153 0.902026 9 C pz + 18 -0.656344 1 C pz 36 0.656344 2 C pz + 144 0.656344 8 C pz 162 -0.656344 9 C pz + 6 -0.453870 1 C pz 24 0.453870 2 C pz + + Vector 107 Occ=0.000000D+00 E= 7.614657D-01 Symmetry=b2u + MO Center= -1.0D-12, 7.8D-13, 5.2D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 22.714351 3 C s 105 22.714351 6 C s + 123 -22.714351 7 C s 177 -22.714351 10 C s + 15 -12.549053 1 C s 33 -12.549053 2 C s + 141 12.549053 8 C s 159 12.549053 9 C s + 71 7.835184 4 C py 89 7.835184 5 C py + + Vector 108 Occ=0.000000D+00 E= 7.713920D-01 Symmetry=ag + MO Center= 1.4D-12, 1.6D-12, -8.9D-17, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 24.807449 4 C s 87 24.807449 5 C s + 51 -20.983995 3 C s 105 -20.983995 6 C s + 123 -20.983995 7 C s 177 -20.983995 10 C s + 15 8.468948 1 C s 33 8.468948 2 C s + 141 8.468948 8 C s 159 8.468948 9 C s + + Vector 109 Occ=0.000000D+00 E= 7.750012D-01 Symmetry=b2g + MO Center= 1.2D-15, 3.2D-14, -4.1D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.270504 1 C pz 27 -1.270504 2 C pz + 135 1.270504 8 C pz 153 -1.270504 9 C pz + 18 -1.220895 1 C pz 36 1.220895 2 C pz + 144 -1.220895 8 C pz 162 1.220895 9 C pz + 72 -0.829117 4 C pz 90 0.829117 5 C pz + + Vector 110 Occ=0.000000D+00 E= 7.922466D-01 Symmetry=b3g + MO Center= -3.3D-14, -3.8D-13, -2.3D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -1.014306 3 C pz 108 -1.014306 6 C pz + 126 1.014306 7 C pz 180 1.014306 10 C pz + 45 0.932545 3 C pz 99 0.932545 6 C pz + 117 -0.932545 7 C pz 171 -0.932545 10 C pz + 18 0.617039 1 C pz 36 0.617039 2 C pz + + Vector 111 Occ=0.000000D+00 E= 7.928889D-01 Symmetry=b1u + MO Center= 7.5D-15, 3.9D-13, 1.8D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.222600 4 C pz 81 1.222600 5 C pz + 72 -1.209031 4 C pz 90 -1.209031 5 C pz + 60 -0.693321 4 C pz 78 -0.693321 5 C pz + 54 0.654275 3 C pz 108 0.654275 6 C pz + 126 0.654275 7 C pz 180 0.654275 10 C pz + + Vector 112 Occ=0.000000D+00 E= 7.983360D-01 Symmetry=b3u + MO Center= -4.1D-12, -4.7D-14, 7.2D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 15.400154 4 C px 88 15.400154 5 C px + 51 8.152852 3 C s 105 -8.152852 6 C s + 123 -8.152852 7 C s 177 8.152852 10 C s + 57 5.711300 4 C s 75 -5.711300 5 C s + 69 5.248824 4 C s 87 -5.248824 5 C s + + Vector 113 Occ=0.000000D+00 E= 8.121104D-01 Symmetry=b2u + MO Center= -3.9D-13, -7.8D-13, -3.7D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.801362 1 C s 33 6.801362 2 C s + 141 -6.801362 8 C s 159 -6.801362 9 C s + 53 5.568121 3 C py 107 5.568121 6 C py + 125 5.568121 7 C py 179 5.568121 10 C py + 71 4.219068 4 C py 89 4.219068 5 C py + + Vector 114 Occ=0.000000D+00 E= 8.149416D-01 Symmetry=b3u + MO Center= 4.0D-12, 3.1D-11, -1.6D-15, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 19.747140 1 C s 33 -19.747140 2 C s + 141 19.747140 8 C s 159 -19.747140 9 C s + 69 17.977584 4 C s 87 -17.977584 5 C s + 70 12.872199 4 C px 88 12.872199 5 C px + 51 9.421871 3 C s 105 -9.421871 6 C s + + Vector 115 Occ=0.000000D+00 E= 8.228268D-01 Symmetry=b1g + MO Center= -1.8D-13, -1.1D-11, 2.9D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.002029 4 C py 89 -15.002029 5 C py + 15 -9.970410 1 C s 33 9.970410 2 C s + 141 9.970410 8 C s 159 -9.970410 9 C s + 53 8.880951 3 C py 107 -8.880951 6 C py + 125 -8.880951 7 C py 179 8.880951 10 C py + + Vector 116 Occ=0.000000D+00 E= 8.389744D-01 Symmetry=b1g + MO Center= 1.5D-12, 6.2D-11, 4.9D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.039139 4 C py 89 -19.039139 5 C py + 53 10.623930 3 C py 107 -10.623930 6 C py + 125 -10.623930 7 C py 179 10.623930 10 C py + 16 -7.460356 1 C px 34 -7.460356 2 C px + 142 7.460356 8 C px 160 7.460356 9 C px + + Vector 117 Occ=0.000000D+00 E= 8.397939D-01 Symmetry=b3u + MO Center= 6.7D-13, -6.2D-11, 3.9D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.594789 1 C s 33 -7.594789 2 C s + 141 7.594789 8 C s 159 -7.594789 9 C s + 69 3.386148 4 C s 87 -3.386148 5 C s + 3 -2.876227 1 C s 21 2.876227 2 C s + 129 -2.876227 8 C s 147 2.876227 9 C s + + Vector 118 Occ=0.000000D+00 E= 8.417672D-01 Symmetry=au + MO Center= 2.6D-14, 3.1D-14, -6.4D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.823669 1 C pz 36 -1.823669 2 C pz + 144 -1.823669 8 C pz 162 1.823669 9 C pz + 54 1.718860 3 C pz 108 -1.718860 6 C pz + 126 1.718860 7 C pz 180 -1.718860 10 C pz + 45 -1.101501 3 C pz 99 1.101501 6 C pz + + Vector 119 Occ=0.000000D+00 E= 8.434695D-01 Symmetry=ag + MO Center= -3.2D-12, 5.7D-12, 2.2D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.674561 4 C s 75 6.674561 5 C s + 69 5.373264 4 C s 87 5.373264 5 C s + 70 -5.194568 4 C px 88 5.194568 5 C px + 39 -3.518569 3 C s 93 -3.518569 6 C s + 111 -3.518569 7 C s 165 -3.518569 10 C s + + Vector 120 Occ=0.000000D+00 E= 8.456389D-01 Symmetry=b2u + MO Center= -1.5D-12, -5.0D-12, 1.8D-15, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.809533 3 C s 93 5.809533 6 C s + 111 -5.809533 7 C s 165 -5.809533 10 C s + 71 4.261538 4 C py 89 4.261538 5 C py + 3 -4.055339 1 C s 21 -4.055339 2 C s + 129 4.055339 8 C s 147 4.055339 9 C s + + Vector 121 Occ=0.000000D+00 E= 8.596109D-01 Symmetry=ag + MO Center= -3.4D-12, -3.2D-12, 1.8D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.744754 4 C s 87 11.744754 5 C s + 15 -3.933120 1 C s 33 -3.933120 2 C s + 141 -3.933120 8 C s 159 -3.933120 9 C s + 3 3.073832 1 C s 21 3.073832 2 C s + 129 3.073832 8 C s 147 3.073832 9 C s + + Vector 122 Occ=0.000000D+00 E= 8.614795D-01 Symmetry=b1g + MO Center= -1.2D-13, -3.7D-12, 2.1D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 16.608153 4 C py 89 -16.608153 5 C py + 53 13.924612 3 C py 107 -13.924612 6 C py + 125 -13.924612 7 C py 179 13.924612 10 C py + 16 -11.497132 1 C px 34 -11.497132 2 C px + 142 11.497132 8 C px 160 11.497132 9 C px + + Vector 123 Occ=0.000000D+00 E= 8.789611D-01 Symmetry=b3u + MO Center= 3.3D-10, -1.7D-12, 1.1D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 5.418556 4 C s 75 -5.418556 5 C s + 15 5.297689 1 C s 33 -5.297689 2 C s + 141 5.297689 8 C s 159 -5.297689 9 C s + 16 -4.718434 1 C px 34 -4.718434 2 C px + 142 -4.718434 8 C px 160 -4.718434 9 C px + + Vector 124 Occ=0.000000D+00 E= 8.790421D-01 Symmetry=ag + MO Center= -3.3D-10, 4.0D-13, 2.2D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -21.693845 4 C s 87 -21.693845 5 C s + 51 20.767131 3 C s 105 20.767131 6 C s + 123 20.767131 7 C s 177 20.767131 10 C s + 15 -9.863805 1 C s 33 -9.863805 2 C s + 141 -9.863805 8 C s 159 -9.863805 9 C s + + Vector 125 Occ=0.000000D+00 E= 8.807361D-01 Symmetry=b2g + MO Center= 2.7D-15, -1.4D-15, -9.7D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.031207 4 C pz 90 -5.031207 5 C pz + 63 -2.440862 4 C pz 81 2.440862 5 C pz + 54 -1.885707 3 C pz 108 1.885707 6 C pz + 126 1.885707 7 C pz 180 -1.885707 10 C pz + 18 -1.078493 1 C pz 36 1.078493 2 C pz + + Vector 126 Occ=0.000000D+00 E= 8.884946D-01 Symmetry=b1g + MO Center= -6.1D-14, 5.5D-12, -3.7D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.891210 4 C py 89 -17.891210 5 C py + 15 -9.012676 1 C s 33 9.012676 2 C s + 141 9.012676 8 C s 159 -9.012676 9 C s + 51 7.767474 3 C s 105 -7.767474 6 C s + 123 7.767474 7 C s 177 -7.767474 10 C s + + Vector 127 Occ=0.000000D+00 E= 8.945105D-01 Symmetry=b2u + MO Center= -7.9D-14, -1.3D-13, 3.0D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.408625 1 C s 33 5.408625 2 C s + 141 -5.408625 8 C s 159 -5.408625 9 C s + 71 3.893148 4 C py 89 3.893148 5 C py + 17 2.546083 1 C py 35 2.546083 2 C py + 143 2.546083 8 C py 161 2.546083 9 C py + + Vector 128 Occ=0.000000D+00 E= 8.960938D-01 Symmetry=b3u + MO Center= 2.6D-12, -1.0D-11, -4.2D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.220960 1 C s 33 -23.220960 2 C s + 141 23.220960 8 C s 159 -23.220960 9 C s + 69 20.391282 4 C s 87 -20.391282 5 C s + 17 9.206901 1 C py 35 -9.206901 2 C py + 143 -9.206901 8 C py 161 9.206901 9 C py + + Vector 129 Occ=0.000000D+00 E= 9.033952D-01 Symmetry=b2u + MO Center= 7.0D-12, 2.2D-11, 3.1D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 25.565134 3 C s 105 25.565134 6 C s + 123 -25.565134 7 C s 177 -25.565134 10 C s + 15 -12.868383 1 C s 33 -12.868383 2 C s + 141 12.868383 8 C s 159 12.868383 9 C s + 71 9.203975 4 C py 89 9.203975 5 C py + + Vector 130 Occ=0.000000D+00 E= 9.091683D-01 Symmetry=ag + MO Center= 1.5D-12, -2.1D-11, -8.9D-18, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.649125 3 C s 105 6.649125 6 C s + 123 6.649125 7 C s 177 6.649125 10 C s + 69 -6.599876 4 C s 87 -6.599876 5 C s + 15 -3.479596 1 C s 33 -3.479596 2 C s + 141 -3.479596 8 C s 159 -3.479596 9 C s + + Vector 131 Occ=0.000000D+00 E= 9.150036D-01 Symmetry=b1g + MO Center= -6.1D-12, -7.9D-13, 2.4D-16, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 14.374458 3 C py 107 -14.374458 6 C py + 125 -14.374458 7 C py 179 14.374458 10 C py + 16 -11.267469 1 C px 34 -11.267469 2 C px + 142 11.267469 8 C px 160 11.267469 9 C px + 39 -9.808618 3 C s 93 9.808618 6 C s + + Vector 132 Occ=0.000000D+00 E= 9.383225D-01 Symmetry=b2u + MO Center= -9.7D-13, 2.7D-12, -7.1D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.497636 3 C s 105 11.497636 6 C s + 123 -11.497636 7 C s 177 -11.497636 10 C s + 15 -6.300789 1 C s 33 -6.300789 2 C s + 141 6.300789 8 C s 159 6.300789 9 C s + 71 3.955865 4 C py 89 3.955865 5 C py + + Vector 133 Occ=0.000000D+00 E= 9.839966D-01 Symmetry=b3u + MO Center= -3.3D-13, -1.6D-12, 2.4D-16, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 26.206670 4 C px 88 26.206670 5 C px + 16 -12.712070 1 C px 34 -12.712070 2 C px + 142 -12.712070 8 C px 160 -12.712070 9 C px + 53 12.559521 3 C py 107 -12.559521 6 C py + 125 12.559521 7 C py 179 -12.559521 10 C py + + Vector 134 Occ=0.000000D+00 E= 9.895849D-01 Symmetry=b1g + MO Center= 2.0D-13, -3.0D-12, -5.3D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.407028 4 C py 89 -15.407028 5 C py + 53 13.283787 3 C py 107 -13.283787 6 C py + 125 -13.283787 7 C py 179 13.283787 10 C py + 16 -11.039035 1 C px 34 -11.039035 2 C px + 142 11.039035 8 C px 160 11.039035 9 C px + + Vector 135 Occ=0.000000D+00 E= 1.092418D+00 Symmetry=b3u + MO Center= 7.8D-14, -3.6D-13, -3.4D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 10.000658 4 C px 88 10.000658 5 C px + 53 7.217453 3 C py 107 -7.217453 6 C py + 125 7.217453 7 C py 179 -7.217453 10 C py + 69 -6.579760 4 C s 87 6.579760 5 C s + 57 5.864963 4 C s 75 -5.864963 5 C s + + Vector 136 Occ=0.000000D+00 E= 1.150215D+00 Symmetry=b2u + MO Center= 1.0D-14, 1.3D-13, 2.5D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.849709 3 C s 93 2.849709 6 C s + 111 -2.849709 7 C s 165 -2.849709 10 C s + 62 2.386598 4 C py 71 2.397744 4 C py + 80 2.386598 5 C py 89 2.397744 5 C py + 3 -1.685378 1 C s 21 -1.685378 2 C s + + Vector 137 Occ=0.000000D+00 E= 1.161022D+00 Symmetry=b1g + MO Center= -1.1D-13, -1.4D-13, 4.7D-18, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.002873 3 C py 107 -7.002873 6 C py + 125 -7.002873 7 C py 179 7.002873 10 C py + 71 6.413229 4 C py 89 -6.413229 5 C py + 16 -5.850628 1 C px 34 -5.850628 2 C px + 142 5.850628 8 C px 160 5.850628 9 C px + + Vector 138 Occ=0.000000D+00 E= 1.192875D+00 Symmetry=ag + MO Center= 3.7D-13, -1.8D-13, -4.4D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 9.345499 4 C s 75 9.345499 5 C s + 39 -5.246559 3 C s 93 -5.246559 6 C s + 111 -5.246559 7 C s 165 -5.246559 10 C s + 69 4.832315 4 C s 87 4.832315 5 C s + 51 -3.877405 3 C s 105 -3.877405 6 C s + + Vector 139 Occ=0.000000D+00 E= 1.215179D+00 Symmetry=b3g + MO Center= -2.3D-13, 4.4D-13, 1.5D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.218650 13 H pz 200 0.218650 14 H pz + 205 -0.218650 15 H pz 220 -0.218650 18 H pz + 65 0.196091 4 C d -1 83 0.196091 5 C d -1 + 49 0.193529 3 C d 1 103 -0.193529 6 C d 1 + 121 0.193529 7 C d 1 175 -0.193529 10 C d 1 + + Vector 140 Occ=0.000000D+00 E= 1.260640D+00 Symmetry=b1u + MO Center= -2.3D-13, 2.5D-14, 1.7D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.253387 11 H pz 190 0.253387 12 H pz + 210 0.253387 16 H pz 215 0.253387 17 H pz + 11 -0.229220 1 C d -1 29 -0.229220 2 C d -1 + 137 0.229220 8 C d -1 155 0.229220 9 C d -1 + 67 0.179910 4 C d 1 85 -0.179910 5 C d 1 + + Vector 141 Occ=0.000000D+00 E= 1.292913D+00 Symmetry=b1u + MO Center= -1.8D-14, 4.4D-13, -3.3D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.307854 4 C d 1 85 -0.307854 5 C d 1 + 13 0.260433 1 C d 1 31 -0.260433 2 C d 1 + 139 0.260433 8 C d 1 157 -0.260433 9 C d 1 + 47 0.183963 3 C d -1 101 0.183963 6 C d -1 + 119 -0.183963 7 C d -1 173 -0.183963 10 C d -1 + + Vector 142 Occ=0.000000D+00 E= 1.292985D+00 Symmetry=au + MO Center= 1.3D-13, 5.8D-13, 4.1D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.289659 13 H pz 200 -0.289659 14 H pz + 205 0.289659 15 H pz 220 -0.289659 18 H pz + 49 0.232879 3 C d 1 103 0.232879 6 C d 1 + 121 -0.232879 7 C d 1 175 -0.232879 10 C d 1 + 65 0.159435 4 C d -1 83 -0.159435 5 C d -1 + + Vector 143 Occ=0.000000D+00 E= 1.319338D+00 Symmetry=b3g + MO Center= -2.8D-13, -4.8D-13, -3.4D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.278629 4 C d -1 83 0.278629 5 C d -1 + 47 -0.244335 3 C d -1 101 -0.244335 6 C d -1 + 119 -0.244335 7 C d -1 173 -0.244335 10 C d -1 + 11 0.202446 1 C d -1 29 0.202446 2 C d -1 + 137 0.202446 8 C d -1 155 0.202446 9 C d -1 + + Vector 144 Occ=0.000000D+00 E= 1.322818D+00 Symmetry=ag + MO Center= -5.8D-13, -1.5D-12, -8.9D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.957083 3 C px 97 -2.957083 6 C px + 115 -2.957083 7 C px 169 2.957083 10 C px + 61 -2.492162 4 C px 79 2.492162 5 C px + 51 1.979224 3 C s 105 1.979224 6 C s + 123 1.979224 7 C s 177 1.979224 10 C s + + Vector 145 Occ=0.000000D+00 E= 1.323949D+00 Symmetry=b2g + MO Center= 1.5D-13, -3.8D-13, 1.2D-16, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.620733 4 C pz 90 -0.620733 5 C pz + 185 -0.242027 11 H pz 190 0.242027 12 H pz + 210 -0.242027 16 H pz 215 0.242027 17 H pz + 54 -0.220482 3 C pz 108 0.220482 6 C pz + 126 0.220482 7 C pz 180 -0.220482 10 C pz + + Vector 146 Occ=0.000000D+00 E= 1.333656D+00 Symmetry=b3g + MO Center= 8.9D-14, -5.3D-14, -9.4D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.270142 1 C d 1 31 -0.270142 2 C d 1 + 139 -0.270142 8 C d 1 157 0.270142 9 C d 1 + 185 -0.219810 11 H pz 190 -0.219810 12 H pz + 210 0.219810 16 H pz 215 0.219810 17 H pz + 195 0.207157 13 H pz 200 0.207157 14 H pz + + Vector 147 Occ=0.000000D+00 E= 1.345732D+00 Symmetry=b2u + MO Center= 5.7D-14, 1.6D-12, 3.9D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.879204 3 C s 93 5.879204 6 C s + 111 -5.879204 7 C s 165 -5.879204 10 C s + 62 4.940592 4 C py 80 4.940592 5 C py + 43 4.795841 3 C px 97 -4.795841 6 C px + 115 4.795841 7 C px 169 -4.795841 10 C px + + Vector 148 Occ=0.000000D+00 E= 1.379901D+00 Symmetry=b1u + MO Center= 6.4D-14, -3.6D-13, 1.1D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 -0.298272 13 H pz 200 -0.298272 14 H pz + 205 -0.298272 15 H pz 220 -0.298272 18 H pz + 67 0.275597 4 C d 1 85 -0.275597 5 C d 1 + 45 0.171106 3 C pz 99 0.171106 6 C pz + 117 0.171106 7 C pz 171 0.171106 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.385267D+00 Symmetry=au + MO Center= 2.7D-13, -1.7D-13, -4.2D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.257225 3 C d -1 65 -0.258195 4 C d -1 + 83 0.258195 5 C d -1 101 -0.257225 6 C d -1 + 119 -0.257225 7 C d -1 173 0.257225 10 C d -1 + 185 -0.232725 11 H pz 190 0.232725 12 H pz + 210 0.232725 16 H pz 215 -0.232725 17 H pz + + Vector 150 Occ=0.000000D+00 E= 1.408838D+00 Symmetry=b1g + MO Center= 6.9D-15, 6.9D-13, 4.1D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.792955 3 C py 107 -5.792955 6 C py + 125 -5.792955 7 C py 179 5.792955 10 C py + 62 -5.712562 4 C py 80 5.712562 5 C py + 16 -4.606708 1 C px 34 -4.606708 2 C px + 142 4.606708 8 C px 160 4.606708 9 C px + + Vector 151 Occ=0.000000D+00 E= 1.421205D+00 Symmetry=b3u + MO Center= 1.2D-12, 8.5D-13, 9.8D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 13.149412 4 C px 79 13.149412 5 C px + 15 10.602858 1 C s 33 -10.602858 2 C s + 69 10.570626 4 C s 87 -10.570626 5 C s + 141 10.602858 8 C s 159 -10.602858 9 C s + 39 6.850088 3 C s 93 -6.850088 6 C s + + Vector 152 Occ=0.000000D+00 E= 1.601864D+00 Symmetry=b3u + MO Center= -9.9D-13, -1.5D-12, -2.8D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 23.533420 4 C s 75 -23.533420 5 C s + 3 -12.939781 1 C s 21 12.939781 2 C s + 129 -12.939781 8 C s 147 12.939781 9 C s + 39 -10.231516 3 C s 93 10.231516 6 C s + 111 10.231516 7 C s 165 -10.231516 10 C s + + Vector 153 Occ=0.000000D+00 E= 1.659150D+00 Symmetry=b1g + MO Center= -2.9D-13, -2.0D-13, -4.2D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 18.630905 3 C s 93 -18.630905 6 C s + 111 18.630905 7 C s 165 -18.630905 10 C s + 62 18.128635 4 C py 80 -18.128635 5 C py + 3 14.477392 1 C s 21 -14.477392 2 C s + 129 -14.477392 8 C s 147 14.477392 9 C s + + Vector 154 Occ=0.000000D+00 E= 1.710169D+00 Symmetry=ag + MO Center= 1.9D-13, 1.2D-12, 2.6D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.873785 4 C s 87 4.873785 5 C s + 51 -2.565185 3 C s 105 -2.565185 6 C s + 123 -2.565185 7 C s 177 -2.565185 10 C s + 70 -0.676172 4 C px 88 0.676172 5 C px + 52 -0.624532 3 C px 106 0.624532 6 C px + + Vector 155 Occ=0.000000D+00 E= 1.711996D+00 Symmetry=b2g + MO Center= -5.0D-14, -9.6D-14, 1.4D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.283035 4 C pz 81 -1.283035 5 C pz + 45 -0.860359 3 C pz 99 0.860359 6 C pz + 117 0.860359 7 C pz 171 -0.860359 10 C pz + 9 -0.713217 1 C pz 27 0.713217 2 C pz + 135 -0.713217 8 C pz 153 0.713217 9 C pz + + Vector 156 Occ=0.000000D+00 E= 1.720947D+00 Symmetry=b2u + MO Center= 3.3D-13, -3.6D-13, 1.0D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.251221 3 C s 105 1.251221 6 C s + 123 -1.251221 7 C s 177 -1.251221 10 C s + 44 -0.843737 3 C py 98 -0.843737 6 C py + 116 -0.843737 7 C py 170 -0.843737 10 C py + 15 -0.741114 1 C s 33 -0.741114 2 C s + + Vector 157 Occ=0.000000D+00 E= 1.754040D+00 Symmetry=ag + MO Center= 7.8D-14, -3.5D-13, 1.5D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.934911 4 C s 87 1.934911 5 C s + 51 -0.882980 3 C s 105 -0.882980 6 C s + 123 -0.882980 7 C s 177 -0.882980 10 C s + 39 0.700710 3 C s 93 0.700710 6 C s + 111 0.700710 7 C s 165 0.700710 10 C s + + Vector 158 Occ=0.000000D+00 E= 1.756851D+00 Symmetry=au + MO Center= 3.6D-14, 3.7D-13, -5.4D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.689901 1 C pz 27 -0.689901 2 C pz + 135 -0.689901 8 C pz 153 0.689901 9 C pz + 18 -0.464949 1 C pz 36 0.464949 2 C pz + 144 0.464949 8 C pz 162 -0.464949 9 C pz + 45 0.448690 3 C pz 99 -0.448690 6 C pz + + Vector 159 Occ=0.000000D+00 E= 1.780345D+00 Symmetry=b1u + MO Center= 6.7D-14, 9.0D-14, 8.1D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.471264 3 C pz 99 0.471264 6 C pz + 117 0.471264 7 C pz 171 0.471264 10 C pz + 63 -0.414428 4 C pz 81 -0.414428 5 C pz + 67 -0.388023 4 C d 1 85 0.388023 5 C d 1 + 195 -0.286762 13 H pz 200 -0.286762 14 H pz + + Vector 160 Occ=0.000000D+00 E= 1.819125D+00 Symmetry=b2u + MO Center= -2.6D-12, 1.2D-11, 8.9D-17, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.424990 3 C s 105 3.424990 6 C s + 123 -3.424990 7 C s 177 -3.424990 10 C s + 15 -2.025599 1 C s 33 -2.025599 2 C s + 141 2.025599 8 C s 159 2.025599 9 C s + 71 1.506139 4 C py 89 1.506139 5 C py + + Vector 161 Occ=0.000000D+00 E= 1.819468D+00 Symmetry=b2g + MO Center= 1.9D-14, -2.5D-13, 7.1D-18, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.674441 4 C pz 90 -0.674441 5 C pz + 63 -0.529267 4 C pz 81 0.529267 5 C pz + 9 -0.360267 1 C pz 27 0.360267 2 C pz + 135 -0.360267 8 C pz 153 0.360267 9 C pz + 47 0.353859 3 C d -1 101 -0.353859 6 C d -1 + + Vector 162 Occ=0.000000D+00 E= 1.821836D+00 Symmetry=b1g + MO Center= 1.4D-12, 1.2D-13, 4.3D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.608740 4 C py 89 -5.608740 5 C py + 3 4.421542 1 C s 21 -4.421542 2 C s + 39 4.435859 3 C s 93 -4.435859 6 C s + 111 4.435859 7 C s 129 -4.421542 8 C s + 147 4.421542 9 C s 165 -4.435859 10 C s + + Vector 163 Occ=0.000000D+00 E= 1.829979D+00 Symmetry=ag + MO Center= -2.0D-12, -1.4D-11, 7.3D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.438540 4 C s 87 9.438540 5 C s + 51 -5.359103 3 C s 105 -5.359103 6 C s + 123 -5.359103 7 C s 177 -5.359103 10 C s + 70 -2.192301 4 C px 88 2.192301 5 C px + 57 1.525215 4 C s 75 1.525215 5 C s + + Vector 164 Occ=0.000000D+00 E= 1.837007D+00 Symmetry=b2u + MO Center= -3.9D-14, 2.2D-12, 8.1D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.667971 1 C s 33 2.667971 2 C s + 141 -2.667971 8 C s 159 -2.667971 9 C s + 51 -2.448838 3 C s 105 -2.448838 6 C s + 123 2.448838 7 C s 177 2.448838 10 C s + 39 2.116031 3 C s 93 2.116031 6 C s + + Vector 165 Occ=0.000000D+00 E= 1.837470D+00 Symmetry=b3g + MO Center= -4.7D-14, -9.3D-14, -5.9D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.403909 4 C d -1 83 0.403909 5 C d -1 + 45 0.368649 3 C pz 99 0.368649 6 C pz + 117 -0.368649 7 C pz 171 -0.368649 10 C pz + 195 -0.357060 13 H pz 200 -0.357060 14 H pz + 205 0.357060 15 H pz 220 0.357060 18 H pz + + Vector 166 Occ=0.000000D+00 E= 1.863024D+00 Symmetry=ag + MO Center= 2.8D-14, -7.3D-13, -6.8D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.960558 3 C s 105 2.960558 6 C s + 123 2.960558 7 C s 177 2.960558 10 C s + 15 -2.418329 1 C s 33 -2.418329 2 C s + 141 -2.418329 8 C s 159 -2.418329 9 C s + 69 -1.049336 4 C s 87 -1.049336 5 C s + + Vector 167 Occ=0.000000D+00 E= 1.876500D+00 Symmetry=b1g + MO Center= 2.6D-12, 5.8D-12, -8.0D-17, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.259045 3 C s 93 -6.259045 6 C s + 111 6.259045 7 C s 165 -6.259045 10 C s + 62 5.843172 4 C py 80 -5.843172 5 C py + 71 4.661110 4 C py 89 -4.661110 5 C py + 15 -2.259321 1 C s 33 2.259321 2 C s + + Vector 168 Occ=0.000000D+00 E= 1.880444D+00 Symmetry=b3u + MO Center= 9.6D-13, -7.2D-12, -1.1D-16, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 8.945461 4 C px 88 8.945461 5 C px + 15 5.542010 1 C s 33 -5.542010 2 C s + 141 5.542010 8 C s 159 -5.542010 9 C s + 69 4.815109 4 C s 87 -4.815109 5 C s + 57 -4.195157 4 C s 75 4.195157 5 C s + + Vector 169 Occ=0.000000D+00 E= 1.883423D+00 Symmetry=b3u + MO Center= 9.0D-13, 2.3D-12, -1.1D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.413612 1 C s 33 -2.413612 2 C s + 141 2.413612 8 C s 159 -2.413612 9 C s + 51 -1.509045 3 C s 105 1.509045 6 C s + 123 1.509045 7 C s 177 -1.509045 10 C s + 16 -1.432780 1 C px 34 -1.432780 2 C px + + Vector 170 Occ=0.000000D+00 E= 1.897690D+00 Symmetry=b2u + MO Center= -8.3D-13, 5.4D-13, 4.7D-17, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.814710 1 C s 21 2.814710 2 C s + 129 -2.814710 8 C s 147 -2.814710 9 C s + 39 -2.214978 3 C s 93 -2.214978 6 C s + 111 2.214978 7 C s 165 2.214978 10 C s + 44 1.748971 3 C py 98 1.748971 6 C py + + Vector 171 Occ=0.000000D+00 E= 1.972774D+00 Symmetry=au + MO Center= -6.5D-13, 6.0D-14, 8.8D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.362866 13 H pz 200 -0.362866 14 H pz + 205 0.362866 15 H pz 220 -0.362866 18 H pz + 49 -0.265880 3 C d 1 103 -0.265880 6 C d 1 + 121 0.265880 7 C d 1 175 0.265880 10 C d 1 + 65 -0.255551 4 C d -1 83 0.255551 5 C d -1 + + Vector 172 Occ=0.000000D+00 E= 1.983245D+00 Symmetry=b3g + MO Center= 6.2D-13, 1.2D-11, -6.8D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.407774 11 H pz 190 0.407774 12 H pz + 210 -0.407774 16 H pz 215 -0.407774 17 H pz + 11 0.270229 1 C d -1 29 0.270229 2 C d -1 + 137 0.270229 8 C d -1 155 0.270229 9 C d -1 + 13 0.219678 1 C d 1 31 -0.219678 2 C d 1 + + Vector 173 Occ=0.000000D+00 E= 1.985547D+00 Symmetry=b1u + MO Center= -1.4D-13, -1.2D-11, -1.7D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.395291 11 H pz 190 0.395291 12 H pz + 210 0.395291 16 H pz 215 0.395291 17 H pz + 11 0.288529 1 C d -1 29 0.288529 2 C d -1 + 137 -0.288529 8 C d -1 155 -0.288529 9 C d -1 + 195 0.225682 13 H pz 200 0.225682 14 H pz + + Vector 174 Occ=0.000000D+00 E= 1.994391D+00 Symmetry=ag + MO Center= 1.7D-17, -9.4D-14, 2.7D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.642317 4 C s 75 4.642317 5 C s + 69 -2.919483 4 C s 87 -2.919483 5 C s + 61 -2.626821 4 C px 79 2.626821 5 C px + 44 -2.214610 3 C py 98 -2.214610 6 C py + 116 2.214610 7 C py 170 2.214610 10 C py + + Vector 175 Occ=0.000000D+00 E= 2.000083D+00 Symmetry=b3u + MO Center= 5.2D-13, -1.1D-12, 1.1D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.654933 1 C s 33 -7.654933 2 C s + 69 7.663998 4 C s 87 -7.663998 5 C s + 141 7.654933 8 C s 159 -7.654933 9 C s + 57 -3.342685 4 C s 75 3.342685 5 C s + 17 2.828931 1 C py 35 -2.828931 2 C py + + Vector 176 Occ=0.000000D+00 E= 2.057721D+00 Symmetry=ag + MO Center= -4.9D-13, -4.3D-13, 6.3D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.790116 4 C s 87 9.790116 5 C s + 51 -8.052274 3 C s 105 -8.052274 6 C s + 123 -8.052274 7 C s 177 -8.052274 10 C s + 15 3.152914 1 C s 33 3.152914 2 C s + 141 3.152914 8 C s 159 3.152914 9 C s + + Vector 177 Occ=0.000000D+00 E= 2.077511D+00 Symmetry=b2g + MO Center= -7.4D-15, -6.3D-14, 1.5D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.937425 4 C pz 90 -0.937425 5 C pz + 49 -0.386878 3 C d 1 103 -0.386878 6 C d 1 + 121 -0.386878 7 C d 1 175 -0.386878 10 C d 1 + 195 0.350703 13 H pz 200 -0.350703 14 H pz + 205 -0.350703 15 H pz 220 0.350703 18 H pz + + Vector 178 Occ=0.000000D+00 E= 2.114579D+00 Symmetry=b2u + MO Center= -4.6D-12, 1.1D-12, 1.9D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.973504 3 C s 105 10.973504 6 C s + 123 -10.973504 7 C s 177 -10.973504 10 C s + 15 -5.673000 1 C s 33 -5.673000 2 C s + 141 5.673000 8 C s 159 5.673000 9 C s + 71 4.452751 4 C py 89 4.452751 5 C py + + Vector 179 Occ=0.000000D+00 E= 2.150213D+00 Symmetry=b1g + MO Center= 3.2D-12, -2.6D-13, -1.4D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.941454 4 C py 80 -5.941454 5 C py + 71 4.821573 4 C py 89 -4.821573 5 C py + 44 3.450604 3 C py 51 3.435700 3 C s + 98 -3.450604 6 C py 105 -3.435700 6 C s + 116 -3.450604 7 C py 123 3.435700 7 C s + + Vector 180 Occ=0.000000D+00 E= 2.178687D+00 Symmetry=b3u + MO Center= 3.8D-13, -8.1D-14, -2.0D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.544874 4 C px 88 16.544874 5 C px + 53 9.044081 3 C py 107 -9.044081 6 C py + 125 9.044081 7 C py 179 -9.044081 10 C py + 16 -8.671335 1 C px 34 -8.671335 2 C px + 142 -8.671335 8 C px 160 -8.671335 9 C px + + Vector 181 Occ=0.000000D+00 E= 2.187174D+00 Symmetry=b1g + MO Center= 1.0D-12, -2.0D-13, 2.4D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.962910 3 C py 107 -5.962910 6 C py + 125 -5.962910 7 C py 179 5.962910 10 C py + 16 -4.400297 1 C px 34 -4.400297 2 C px + 142 4.400297 8 C px 160 4.400297 9 C px + 17 -2.259919 1 C py 35 2.259919 2 C py + + Vector 182 Occ=0.000000D+00 E= 2.188212D+00 Symmetry=b2u + MO Center= -5.2D-14, -2.1D-12, -2.1D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.514005 3 C s 105 5.514005 6 C s + 123 -5.514005 7 C s 177 -5.514005 10 C s + 15 -3.530821 1 C s 33 -3.530821 2 C s + 141 3.530821 8 C s 159 3.530821 9 C s + 52 2.350899 3 C px 106 -2.350899 6 C px + + Vector 183 Occ=0.000000D+00 E= 2.203821D+00 Symmetry=b1u + MO Center= 9.3D-14, 6.5D-14, 1.3D-15, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.352662 3 C d 1 103 0.352662 6 C d 1 + 121 0.352662 7 C d 1 175 -0.352662 10 C d 1 + 47 0.323052 3 C d -1 101 0.323052 6 C d -1 + 119 -0.323052 7 C d -1 173 -0.323052 10 C d -1 + 195 0.250814 13 H pz 200 0.250814 14 H pz + + Vector 184 Occ=0.000000D+00 E= 2.204370D+00 Symmetry=ag + MO Center= -9.5D-15, 1.4D-12, -1.3D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.257078 4 C s 75 4.257078 5 C s + 3 -1.779372 1 C s 21 -1.779372 2 C s + 44 -1.777704 3 C py 98 -1.777704 6 C py + 116 1.777704 7 C py 129 -1.779372 8 C s + 147 -1.779372 9 C s 170 1.777704 10 C py + + Vector 185 Occ=0.000000D+00 E= 2.204921D+00 Symmetry=b3u + MO Center= -3.1D-13, 3.0D-13, 9.1D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.879186 4 C s 75 -2.879186 5 C s + 61 2.324883 4 C px 79 2.324883 5 C px + 3 -2.157615 1 C s 21 2.157615 2 C s + 129 -2.157615 8 C s 147 2.157615 9 C s + 69 -2.136728 4 C s 87 2.136728 5 C s + + Vector 186 Occ=0.000000D+00 E= 2.263311D+00 Symmetry=b1g + MO Center= -1.9D-13, -2.9D-13, 8.4D-19, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 12.310103 4 C py 89 -12.310103 5 C py + 53 8.392549 3 C py 107 -8.392549 6 C py + 125 -8.392549 7 C py 179 8.392549 10 C py + 16 -7.348993 1 C px 34 -7.348993 2 C px + 142 7.348993 8 C px 160 7.348993 9 C px + + Vector 187 Occ=0.000000D+00 E= 2.269531D+00 Symmetry=b2u + MO Center= -1.2D-13, 5.6D-14, 6.8D-18, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.680825 3 C s 105 2.680825 6 C s + 123 -2.680825 7 C s 177 -2.680825 10 C s + 62 2.214632 4 C py 80 2.214632 5 C py + 3 2.164726 1 C s 21 2.164726 2 C s + 129 -2.164726 8 C s 147 -2.164726 9 C s + + Vector 188 Occ=0.000000D+00 E= 2.281231D+00 Symmetry=b2g + MO Center= -1.9D-14, 1.6D-13, -7.3D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.647696 4 C d 1 85 0.647696 5 C d 1 + 72 0.552379 4 C pz 90 -0.552379 5 C pz + 13 0.290376 1 C d 1 31 0.290376 2 C d 1 + 139 0.290376 8 C d 1 157 0.290376 9 C d 1 + 11 -0.245026 1 C d -1 29 0.245026 2 C d -1 + + Vector 189 Occ=0.000000D+00 E= 2.319685D+00 Symmetry=b3g + MO Center= 3.6D-14, 4.9D-13, 2.3D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.444473 3 C d -1 101 0.444473 6 C d -1 + 119 0.444473 7 C d -1 173 0.444473 10 C d -1 + 11 0.332974 1 C d -1 29 0.332974 2 C d -1 + 137 0.332974 8 C d -1 155 0.332974 9 C d -1 + 65 0.267248 4 C d -1 83 0.267248 5 C d -1 + + Vector 190 Occ=0.000000D+00 E= 2.321793D+00 Symmetry=au + MO Center= -9.8D-14, -1.3D-14, 3.4D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.470111 1 C d 1 31 0.470111 2 C d 1 + 139 -0.470111 8 C d 1 157 -0.470111 9 C d 1 + 65 -0.395323 4 C d -1 83 0.395323 5 C d -1 + 185 0.194951 11 H pz 190 -0.194951 12 H pz + 210 -0.194951 16 H pz 215 0.194951 17 H pz + + Vector 191 Occ=0.000000D+00 E= 2.386007D+00 Symmetry=b3u + MO Center= -3.1D-14, -2.7D-13, 1.7D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.664462 4 C s 87 -7.664462 5 C s + 15 7.371517 1 C s 33 -7.371517 2 C s + 141 7.371517 8 C s 159 -7.371517 9 C s + 61 6.978135 4 C px 79 6.978135 5 C px + 39 3.758649 3 C s 93 -3.758649 6 C s + + Vector 192 Occ=0.000000D+00 E= 2.393739D+00 Symmetry=b1u + MO Center= -5.3D-14, -3.3D-13, 4.9D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.377702 3 C d -1 101 0.377702 6 C d -1 + 119 -0.377702 7 C d -1 173 -0.377702 10 C d -1 + 11 0.348080 1 C d -1 29 0.348080 2 C d -1 + 137 -0.348080 8 C d -1 155 -0.348080 9 C d -1 + 49 0.296201 3 C d 1 103 -0.296201 6 C d 1 + + Vector 193 Occ=0.000000D+00 E= 2.414404D+00 Symmetry=b1g + MO Center= 1.0D-13, -2.8D-13, -3.6D-17, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.569289 3 C py 107 -2.569289 6 C py + 125 -2.569289 7 C py 179 2.569289 10 C py + 71 2.123833 4 C py 89 -2.123833 5 C py + 16 -1.414617 1 C px 34 -1.414617 2 C px + 142 1.414617 8 C px 160 1.414617 9 C px + + Vector 194 Occ=0.000000D+00 E= 2.425198D+00 Symmetry=ag + MO Center= 3.2D-13, -1.7D-13, -4.0D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.267924 4 C s 87 -4.267924 5 C s + 51 3.912004 3 C s 105 3.912004 6 C s + 123 3.912004 7 C s 177 3.912004 10 C s + 57 -2.579408 4 C s 75 -2.579408 5 C s + 15 -1.775632 1 C s 33 -1.775632 2 C s + + Vector 195 Occ=0.000000D+00 E= 2.427253D+00 Symmetry=b3g + MO Center= -6.2D-14, -2.5D-13, 2.1D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.452925 4 C d -1 83 -0.452925 5 C d -1 + 49 0.439323 3 C d 1 103 -0.439323 6 C d 1 + 121 0.439323 7 C d 1 175 -0.439323 10 C d 1 + 195 -0.230830 13 H pz 200 -0.230830 14 H pz + 205 0.230830 15 H pz 220 0.230830 18 H pz + + Vector 196 Occ=0.000000D+00 E= 2.479286D+00 Symmetry=b2g + MO Center= 6.9D-14, 1.4D-13, -5.0D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.426008 1 C d 1 31 0.426008 2 C d 1 + 139 0.426008 8 C d 1 157 0.426008 9 C d 1 + 72 0.418618 4 C pz 90 -0.418618 5 C pz + 11 0.311164 1 C d -1 29 -0.311164 2 C d -1 + 137 -0.311164 8 C d -1 155 0.311164 9 C d -1 + + Vector 197 Occ=0.000000D+00 E= 2.533487D+00 Symmetry=au + MO Center= 1.3D-13, -6.5D-14, 1.6D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.467884 1 C d -1 29 -0.467884 2 C d -1 + 137 0.467884 8 C d -1 155 -0.467884 9 C d -1 + 49 -0.302297 3 C d 1 103 -0.302297 6 C d 1 + 121 0.302297 7 C d 1 175 0.302297 10 C d 1 + 47 -0.260559 3 C d -1 101 0.260559 6 C d -1 + + Vector 198 Occ=0.000000D+00 E= 2.575686D+00 Symmetry=b3u + MO Center= 6.0D-14, 6.0D-13, 2.1D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 7.997886 4 C s 75 -7.997886 5 C s + 15 -5.661708 1 C s 33 5.661708 2 C s + 141 -5.661708 8 C s 159 5.661708 9 C s + 69 -4.606435 4 C s 87 4.606435 5 C s + 61 3.562879 4 C px 79 3.562879 5 C px + + Vector 199 Occ=0.000000D+00 E= 2.630713D+00 Symmetry=b2u + MO Center= -1.9D-13, -6.8D-14, 4.0D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 3.466682 3 C s 93 3.466682 6 C s + 111 -3.466682 7 C s 165 -3.466682 10 C s + 51 -2.196059 3 C s 105 -2.196059 6 C s + 123 2.196059 7 C s 177 2.196059 10 C s + 62 1.960157 4 C py 80 1.960157 5 C py + + Vector 200 Occ=0.000000D+00 E= 2.644361D+00 Symmetry=b1g + MO Center= 3.4D-13, -5.2D-13, 1.4D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.200089 1 C s 21 -3.200089 2 C s + 129 -3.200089 8 C s 147 3.200089 9 C s + 71 1.930620 4 C py 89 -1.930620 5 C py + 15 -1.901494 1 C s 33 1.901494 2 C s + 141 1.901494 8 C s 159 -1.901494 9 C s + + Vector 201 Occ=0.000000D+00 E= 2.656390D+00 Symmetry=au + MO Center= 4.5D-14, 4.8D-14, 1.3D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.523265 4 C d -1 83 -0.523265 5 C d -1 + 13 0.346331 1 C d 1 31 0.346331 2 C d 1 + 139 -0.346331 8 C d 1 157 -0.346331 9 C d 1 + 47 0.322654 3 C d -1 101 -0.322654 6 C d -1 + 119 -0.322654 7 C d -1 173 0.322654 10 C d -1 + + Vector 202 Occ=0.000000D+00 E= 2.678181D+00 Symmetry=ag + MO Center= -2.2D-14, 1.5D-13, -2.0D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.907922 4 C s 75 3.907922 5 C s + 39 -3.345551 3 C s 93 -3.345551 6 C s + 111 -3.345551 7 C s 165 -3.345551 10 C s + 51 1.592281 3 C s 105 1.592281 6 C s + 123 1.592281 7 C s 177 1.592281 10 C s + + Vector 203 Occ=0.000000D+00 E= 2.694882D+00 Symmetry=b2g + MO Center= 5.6D-14, -3.3D-13, -4.1D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.519306 4 C d 1 85 0.519306 5 C d 1 + 47 -0.381918 3 C d -1 101 0.381918 6 C d -1 + 119 -0.381918 7 C d -1 173 0.381918 10 C d -1 + 11 0.290456 1 C d -1 29 -0.290456 2 C d -1 + 137 -0.290456 8 C d -1 155 0.290456 9 C d -1 + + Vector 204 Occ=0.000000D+00 E= 2.759086D+00 Symmetry=b2u + MO Center= -1.8D-13, -4.1D-13, -1.2D-19, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.419849 3 C s 105 3.419849 6 C s + 123 -3.419849 7 C s 177 -3.419849 10 C s + 71 1.321981 4 C py 89 1.321981 5 C py + 52 1.188238 3 C px 106 -1.188238 6 C px + 124 1.188238 7 C px 178 -1.188238 10 C px + + Vector 205 Occ=0.000000D+00 E= 2.784808D+00 Symmetry=ag + MO Center= -3.8D-14, 2.8D-13, -7.9D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.652280 4 C s 87 1.652280 5 C s + 51 -1.288654 3 C s 105 -1.288654 6 C s + 123 -1.288654 7 C s 177 -1.288654 10 C s + 3 -0.807259 1 C s 21 -0.807259 2 C s + 129 -0.807259 8 C s 147 -0.807259 9 C s + + Vector 206 Occ=0.000000D+00 E= 2.801480D+00 Symmetry=b2u + MO Center= -2.3D-14, -1.0D-14, -1.1D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.492669 4 C py 89 1.492669 5 C py + 15 1.147379 1 C s 33 1.147379 2 C s + 141 -1.147379 8 C s 159 -1.147379 9 C s + 182 0.819354 11 H s 187 0.819354 12 H s + 207 -0.819354 16 H s 212 -0.819354 17 H s + + Vector 207 Occ=0.000000D+00 E= 2.812539D+00 Symmetry=b3u + MO Center= 4.8D-14, -1.5D-12, -1.1D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.795480 4 C px 79 2.795480 5 C px + 15 -1.662022 1 C s 33 1.662022 2 C s + 141 -1.662022 8 C s 159 1.662022 9 C s + 3 1.333163 1 C s 21 -1.333163 2 C s + 129 1.333163 8 C s 147 -1.333163 9 C s + + Vector 208 Occ=0.000000D+00 E= 2.828833D+00 Symmetry=b1g + MO Center= -1.3D-13, 3.9D-12, -5.9D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.409264 3 C py 107 -4.409264 6 C py + 125 -4.409264 7 C py 179 4.409264 10 C py + 16 -3.548019 1 C px 34 -3.548019 2 C px + 142 3.548019 8 C px 160 3.548019 9 C px + 71 3.504894 4 C py 89 -3.504894 5 C py + + Vector 209 Occ=0.000000D+00 E= 2.914187D+00 Symmetry=b3u + MO Center= -2.9D-14, -2.5D-12, 1.2D-17, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.087404 4 C s 75 -6.087404 5 C s + 39 -4.613803 3 C s 93 4.613803 6 C s + 111 4.613803 7 C s 165 -4.613803 10 C s + 3 -4.075895 1 C s 21 4.075895 2 C s + 129 -4.075895 8 C s 147 4.075895 9 C s + + Vector 210 Occ=0.000000D+00 E= 2.923219D+00 Symmetry=ag + MO Center= -3.9D-14, 3.9D-14, -4.1D-19, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.773036 1 C s 33 1.773036 2 C s + 141 1.773036 8 C s 159 1.773036 9 C s + 51 -1.365288 3 C s 105 -1.365288 6 C s + 123 -1.365288 7 C s 177 -1.365288 10 C s + 69 -0.788313 4 C s 87 -0.788313 5 C s + + Vector 211 Occ=0.000000D+00 E= 2.949012D+00 Symmetry=b3u + MO Center= 6.7D-14, 1.0D-13, 8.8D-17, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.615301 1 C s 33 -4.615301 2 C s + 141 4.615301 8 C s 159 -4.615301 9 C s + 61 4.547230 4 C px 79 4.547230 5 C px + 69 3.576031 4 C s 87 -3.576031 5 C s + 57 3.372551 4 C s 75 -3.372551 5 C s + + Vector 212 Occ=0.000000D+00 E= 3.015346D+00 Symmetry=b1g + MO Center= 4.3D-14, -1.1D-13, -4.7D-19, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 -2.281199 4 C py 80 2.281199 5 C py + 53 2.074538 3 C py 107 -2.074538 6 C py + 125 -2.074538 7 C py 179 2.074538 10 C py + 39 -1.717702 3 C s 93 1.717702 6 C s + 111 -1.717702 7 C s 165 1.717702 10 C s + + Vector 213 Occ=0.000000D+00 E= 3.105010D+00 Symmetry=b1g + MO Center= 9.4D-14, -1.1D-13, 3.7D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.212398 1 C px 34 1.212398 2 C px + 142 -1.212398 8 C px 160 -1.212398 9 C px + 53 -1.187892 3 C py 107 1.187892 6 C py + 125 1.187892 7 C py 179 -1.187892 10 C py + 62 -0.921998 4 C py 80 0.921998 5 C py + + Vector 214 Occ=0.000000D+00 E= 3.147598D+00 Symmetry=b2u + MO Center= -4.6D-15, -6.8D-14, 2.2D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.006074 3 C s 105 4.006074 6 C s + 123 -4.006074 7 C s 177 -4.006074 10 C s + 15 -2.401858 1 C s 33 -2.401858 2 C s + 141 2.401858 8 C s 159 2.401858 9 C s + 52 1.534057 3 C px 106 -1.534057 6 C px + + Vector 215 Occ=0.000000D+00 E= 3.171363D+00 Symmetry=ag + MO Center= -7.3D-14, 5.2D-14, -9.6D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.566394 4 C s 87 -2.566394 5 C s + 51 2.478336 3 C s 105 2.478336 6 C s + 123 2.478336 7 C s 177 2.478336 10 C s + 15 -1.197596 1 C s 33 -1.197596 2 C s + 141 -1.197596 8 C s 159 -1.197596 9 C s + + Vector 216 Occ=0.000000D+00 E= 3.265127D+00 Symmetry=b3u + MO Center= -1.3D-13, 2.7D-13, 1.1D-18, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.596817 1 C s 33 -2.596817 2 C s + 141 2.596817 8 C s 159 -2.596817 9 C s + 69 2.362324 4 C s 87 -2.362324 5 C s + 61 -1.586905 4 C px 79 -1.586905 5 C px + 57 -1.199265 4 C s 75 1.199265 5 C s + + Vector 217 Occ=0.000000D+00 E= 3.555476D+00 Symmetry=b3u + MO Center= -1.4D-14, -8.5D-14, -6.2D-20, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -2.435560 4 C s 75 2.435560 5 C s + 15 2.370518 1 C s 33 -2.370518 2 C s + 141 2.370518 8 C s 159 -2.370518 9 C s + 69 2.343795 4 C s 87 -2.343795 5 C s + 3 1.373684 1 C s 21 -1.373684 2 C s + + Vector 218 Occ=0.000000D+00 E= 3.673257D+00 Symmetry=b1g + MO Center= -1.2D-15, -8.5D-14, 6.4D-19, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.165431 3 C s 93 -2.165431 6 C s + 111 2.165431 7 C s 165 -2.165431 10 C s + 3 1.975799 1 C s 21 -1.975799 2 C s + 129 -1.975799 8 C s 147 1.975799 9 C s + 62 1.876647 4 C py 80 -1.876647 5 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 1466.423273636026 0.000000000000 0.000000000000 + 0.000000000000 579.038005371624 0.000000000000 + 0.000000000000 0.000000000000 2045.461279007649 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 + + 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 -38.495717 -191.535940 -191.535940 344.576163 + 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 -38.295595 -431.731518 -431.731518 825.167442 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -48.313139 -24.156570 -24.156570 0.000000 + + Line search: + step= 1.00 grad=-1.0D-03 hess= 3.8D-04 energy= -385.445301 mode=downhill + new step= 1.33 predicted energy= -385.445342 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.71064354 -2.43604350 0.00000000 + 2 C 6.0000 -0.71064354 -2.43604350 0.00000000 + 3 C 6.0000 -1.40386981 -1.24765775 0.00000000 + 4 C 6.0000 -0.71364743 0.00000000 0.00000000 + 5 C 6.0000 0.71364743 0.00000000 0.00000000 + 6 C 6.0000 1.40386981 -1.24765775 0.00000000 + 7 C 6.0000 1.40386981 1.24765775 0.00000000 + 8 C 6.0000 0.71064354 2.43604350 0.00000000 + 9 C 6.0000 -0.71064354 2.43604350 0.00000000 + 10 C 6.0000 -1.40386981 1.24765775 0.00000000 + 11 H 1.0000 1.24592513 -3.38462314 0.00000000 + 12 H 1.0000 -1.24592513 -3.38462314 0.00000000 + 13 H 1.0000 -2.49371614 -1.24147919 0.00000000 + 14 H 1.0000 2.49371614 -1.24147919 0.00000000 + 15 H 1.0000 2.49371614 1.24147919 0.00000000 + 16 H 1.0000 1.24592513 3.38462314 0.00000000 + 17 H 1.0000 -1.24592513 3.38462314 0.00000000 + 18 H 1.0000 -2.49371614 1.24147919 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 456.6600361438 + + 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 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + 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. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + 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 50 iters 50 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 + + + WARNING : Found 2 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 2.42289E-06 + Largest S eigenvalue : 3.87869E-06 + + + !! The overlap matrix has 2 vectors deemed linearly dependent with + eigenvalues: + 2.42D-06 3.88D-06 + + + Loading old vectors from job with title : + +naphthalene in ma-SVP basis set + + + 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 ag 2 b3u 3 b2u 4 ag 5 b1g + 6 b3u 7 b2u 8 ag 9 b1g 10 b3u + 11 ag 12 b2u 13 b3u 14 ag 15 b1g + 16 b2u 17 b3u 18 ag 19 b2u 20 b1g + 21 ag 22 b3u 23 ag 24 b1g 25 b2u + 26 b1u 27 b3u 28 b2u 29 b1g 30 b3g + 31 ag 32 b2g 33 b1u 34 au 35 b3g + 36 b2g 37 ag 38 b2u 39 b3u 40 b1u + 41 b1g 42 ag 43 ag 44 b3u + + Time after variat. SCF: 14.3 + Time prior to 1st pass: 14.3 + + Grid_pts file = ./dft_napht_masvp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 242 + Stack Space remaining (MW): 26.21 26212740 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -385.4452236043 -8.42D+02 3.27D-04 1.50D-04 15.2 + d= 0,ls=0.0,diis 2 -385.4452388982 -1.53D-05 4.34D-05 1.67D-05 16.1 + d= 0,ls=0.0,diis 3 -385.4452398390 -9.41D-07 2.68D-05 9.91D-06 17.0 + d= 0,ls=0.0,diis 4 -385.4452411396 -1.30D-06 5.17D-06 4.11D-07 17.9 + d= 0,ls=0.0,diis 5 -385.4452411923 -5.27D-08 1.54D-06 4.31D-08 18.7 + + + Total DFT energy = -385.445241192250 + One electron energy = -1422.944139905432 + Coulomb energy = 637.770149932548 + Exchange-Corr. energy = -56.931287363141 + Nuclear repulsion energy = 456.660036143775 + + Numeric. integr. density = 67.999983439364 + + Total iterative time = 4.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 1.0 1.0 + b1g 6.0 6.0 + b1u 2.0 2.0 + b2g 1.0 1.0 + b2u 7.0 7.0 + b3g 1.0 1.0 + b3u 7.0 7.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.057047D+01 Symmetry=ag + MO Center= -2.8D-12, 7.8D-15, 2.0D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.698158 4 C s 73 0.698158 5 C s + 69 -0.119532 4 C s 87 -0.119532 5 C s + 51 0.058666 3 C s 105 0.058666 6 C s + 123 0.058666 7 C s 177 0.058666 10 C s + 37 0.032450 3 C s 91 0.032450 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.056988D+01 Symmetry=b3u + MO Center= 2.8D-12, 4.0D-22, 3.0D-33, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697539 4 C s 73 -0.697539 5 C s + 70 -0.056053 4 C px 88 -0.056053 5 C px + 37 0.035923 3 C s 91 -0.035923 6 C s + 109 -0.035923 7 C s 163 0.035923 10 C s + 56 0.032372 4 C s 74 -0.032372 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.056463D+01 Symmetry=b2u + MO Center= -4.6D-12, 6.2D-11, -1.8D-19, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.402066 3 C s 91 0.402066 6 C s + 109 -0.402066 7 C s 163 -0.402066 10 C s + 1 0.288249 1 C s 19 0.288249 2 C s + 127 -0.288249 8 C s 145 -0.288249 9 C s + 51 -0.064115 3 C s 105 -0.064115 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.056459D+01 Symmetry=ag + MO Center= 4.4D-17, -6.4D-11, -1.5D-28, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.398902 3 C s 91 0.398902 6 C s + 109 0.398902 7 C s 163 0.398902 10 C s + 1 0.291473 1 C s 19 0.291473 2 C s + 127 0.291473 8 C s 145 0.291473 9 C s + 69 -0.085901 4 C s 87 -0.085901 5 C s + + Vector 5 Occ=2.000000D+00 E=-1.056454D+01 Symmetry=b1g + MO Center= 3.1D-12, -1.7D-10, -4.0D-18, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.463191 3 C s 91 -0.463191 6 C s + 109 0.463191 7 C s 163 -0.463191 10 C s + 1 -0.173409 1 C s 19 0.173409 2 C s + 127 0.173409 8 C s 145 -0.173409 9 C s + 71 -0.083470 4 C py 89 0.083470 5 C py + + Vector 6 Occ=2.000000D+00 E=-1.056450D+01 Symmetry=b3u + MO Center= 1.3D-15, 1.7D-10, 2.7D-28, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.462042 3 C s 91 -0.462042 6 C s + 109 -0.462042 7 C s 163 0.462042 10 C s + 1 -0.172950 1 C s 19 0.172950 2 C s + 127 -0.172950 8 C s 145 0.172950 9 C s + 55 -0.049520 4 C s 57 0.049324 4 C s + + Vector 7 Occ=2.000000D+00 E=-1.056376D+01 Symmetry=b2u + MO Center= 1.5D-12, -9.7D-16, 5.0D-31, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.402047 1 C s 19 0.402047 2 C s + 127 -0.402047 8 C s 145 -0.402047 9 C s + 37 -0.288063 3 C s 91 -0.288063 6 C s + 109 0.288063 7 C s 163 0.288063 10 C s + 15 -0.027871 1 C s 33 -0.027871 2 C s + + Vector 8 Occ=2.000000D+00 E=-1.056375D+01 Symmetry=ag + MO Center= 9.2D-12, 1.7D-12, 4.5D-21, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.399753 1 C s 19 0.399753 2 C s + 127 0.399753 8 C s 145 0.399753 9 C s + 37 -0.290696 3 C s 91 -0.290696 6 C s + 109 -0.290696 7 C s 163 -0.290696 10 C s + 51 0.033901 3 C s 105 0.033901 6 C s + + Vector 9 Occ=2.000000D+00 E=-1.056333D+01 Symmetry=b1g + MO Center= 8.5D-16, -3.6D-16, -6.7D-33, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.463087 1 C s 19 -0.463087 2 C s + 127 -0.463087 8 C s 145 0.463087 9 C s + 37 0.173227 3 C s 91 -0.173227 6 C s + 109 0.173227 7 C s 163 -0.173227 10 C s + 53 0.079846 3 C py 107 -0.079846 6 C py + + Vector 10 Occ=2.000000D+00 E=-1.056331D+01 Symmetry=b3u + MO Center= -9.2D-12, 3.0D-13, -8.1D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.463281 1 C s 19 -0.463281 2 C s + 127 0.463281 8 C s 145 -0.463281 9 C s + 37 0.172603 3 C s 91 -0.172603 6 C s + 109 -0.172603 7 C s 163 0.172603 10 C s + 70 -0.084596 4 C px 88 -0.084596 5 C px + + Vector 11 Occ=2.000000D+00 E=-9.747387D-01 Symmetry=ag + MO Center= -1.4D-17, -1.5D-16, 2.9D-33, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.254874 4 C s 74 0.254874 5 C s + 69 0.190154 4 C s 87 0.190154 5 C s + 38 0.162574 3 C s 92 0.162574 6 C s + 110 0.162574 7 C s 164 0.162574 10 C s + 2 0.134272 1 C s 20 0.134272 2 C s + + Vector 12 Occ=2.000000D+00 E=-9.179137D-01 Symmetry=b2u + MO Center= -1.4D-14, 1.1D-14, -7.3D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.225242 1 C s 20 0.225242 2 C s + 128 -0.225242 8 C s 146 -0.225242 9 C s + 38 0.158662 3 C s 92 0.158662 6 C s + 110 -0.158662 7 C s 164 -0.158662 10 C s + 1 -0.116641 1 C s 19 -0.116641 2 C s + + Vector 13 Occ=2.000000D+00 E=-8.656625D-01 Symmetry=b3u + MO Center= -2.1D-17, -2.0D-16, -3.8D-30, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.228815 3 C s 92 -0.228815 6 C s + 110 -0.228815 7 C s 164 0.228815 10 C s + 56 0.200576 4 C s 74 -0.200576 5 C s + 70 -0.157460 4 C px 88 -0.157460 5 C px + 37 -0.116395 3 C s 91 0.116395 6 C s + + Vector 14 Occ=2.000000D+00 E=-8.307236D-01 Symmetry=ag + MO Center= -4.0D-16, -1.3D-14, -4.9D-18, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.245459 4 C s 74 -0.245459 5 C s + 2 0.230035 1 C s 20 0.230035 2 C s + 128 0.230035 8 C s 146 0.230035 9 C s + 55 0.120131 4 C s 73 0.120131 5 C s + 1 -0.115978 1 C s 19 -0.115978 2 C s + + Vector 15 Occ=2.000000D+00 E=-8.075841D-01 Symmetry=b1g + MO Center= 1.4D-14, -4.9D-18, -2.1D-31, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.277381 4 C py 89 -0.277381 5 C py + 38 -0.234154 3 C s 92 0.234154 6 C s + 110 -0.234154 7 C s 164 0.234154 10 C s + 2 0.160335 1 C s 20 -0.160335 2 C s + 128 -0.160335 8 C s 146 0.160335 9 C s + + Vector 16 Occ=2.000000D+00 E=-7.069479D-01 Symmetry=b2u + MO Center= 4.7D-17, 1.0D-15, 2.6D-32, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.186461 3 C s 51 -0.185616 3 C s + 92 0.186461 6 C s 105 -0.185616 6 C s + 110 -0.186461 7 C s 123 0.185616 7 C s + 164 -0.186461 10 C s 177 0.185616 10 C s + 59 -0.158451 4 C py 77 -0.158451 5 C py + + Vector 17 Occ=2.000000D+00 E=-6.919369D-01 Symmetry=b3u + MO Center= -5.3D-16, -3.0D-16, -8.0D-32, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.200345 4 C s 74 -0.200345 5 C s + 2 0.188114 1 C s 20 -0.188114 2 C s + 128 0.188114 8 C s 146 -0.188114 9 C s + 41 0.167085 3 C py 95 -0.167085 6 C py + 113 0.167085 7 C py 167 -0.167085 10 C py + + Vector 18 Occ=2.000000D+00 E=-6.774216D-01 Symmetry=ag + MO Center= -5.0D-16, 1.8D-14, -6.5D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.197965 4 C px 76 -0.197965 5 C px + 38 -0.169174 3 C s 92 -0.169174 6 C s + 110 -0.169174 7 C s 164 -0.169174 10 C s + 69 -0.147045 4 C s 87 -0.147045 5 C s + 56 0.143074 4 C s 74 0.143074 5 C s + + Vector 19 Occ=2.000000D+00 E=-5.923102D-01 Symmetry=b2u + MO Center= -9.0D-15, -5.6D-14, -5.3D-16, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.181671 3 C s 105 0.181671 6 C s + 123 -0.181671 7 C s 177 -0.181671 10 C s + 40 0.154692 3 C px 94 -0.154692 6 C px + 112 0.154692 7 C px 166 -0.154692 10 C px + 4 -0.145315 1 C px 22 0.145315 2 C px + + Vector 20 Occ=2.000000D+00 E=-5.832712D-01 Symmetry=b1g + MO Center= 1.6D-14, -7.4D-17, 1.6D-29, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.338370 3 C s 93 -0.338370 6 C s + 111 0.338370 7 C s 165 -0.338370 10 C s + 3 0.280858 1 C s 21 -0.280858 2 C s + 129 -0.280858 8 C s 147 0.280858 9 C s + 62 0.177820 4 C py 80 -0.177820 5 C py + + Vector 21 Occ=2.000000D+00 E=-5.694703D-01 Symmetry=ag + MO Center= 3.4D-17, 6.5D-14, 2.1D-30, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.214634 1 C py 23 0.214634 2 C py + 131 -0.214634 8 C py 149 -0.214634 9 C py + 57 -0.143022 4 C s 75 -0.143022 5 C s + 41 -0.142125 3 C py 95 -0.142125 6 C py + 113 0.142125 7 C py 167 0.142125 10 C py + + Vector 22 Occ=2.000000D+00 E=-5.181044D-01 Symmetry=b3u + MO Center= -3.4D-15, -1.8D-14, 9.8D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.390478 4 C s 75 -0.390478 5 C s + 70 0.226197 4 C px 88 0.226197 5 C px + 40 0.211961 3 C px 94 0.211961 6 C px + 112 0.211961 7 C px 166 0.211961 10 C px + 191 -0.205549 13 H s 196 0.205549 14 H s + + Vector 23 Occ=2.000000D+00 E=-5.133720D-01 Symmetry=ag + MO Center= 4.3D-15, -2.3D-14, 3.1D-31, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.248711 4 C px 76 -0.248711 5 C px + 4 0.225088 1 C px 22 -0.225088 2 C px + 130 0.225088 8 C px 148 -0.225088 9 C px + 57 0.147968 4 C s 75 0.147968 5 C s + 181 0.116113 11 H s 186 0.116113 12 H s + + Vector 24 Occ=2.000000D+00 E=-4.875707D-01 Symmetry=b1g + MO Center= -6.9D-15, 1.8D-14, -9.1D-32, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.238162 3 C px 94 0.238162 6 C px + 112 -0.238162 7 C px 166 -0.238162 10 C px + 71 0.226095 4 C py 89 -0.226095 5 C py + 191 -0.193085 13 H s 196 0.193085 14 H s + 201 -0.193085 15 H s 216 0.193085 18 H s + + Vector 25 Occ=2.000000D+00 E=-4.866977D-01 Symmetry=b2u + MO Center= -7.6D-17, -7.6D-17, 2.6D-30, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.225766 4 C py 77 -0.225766 5 C py + 41 0.213206 3 C py 95 0.213206 6 C py + 113 0.213206 7 C py 167 0.213206 10 C py + 5 -0.190778 1 C py 23 -0.190778 2 C py + 131 -0.190778 8 C py 149 -0.190778 9 C py + + Vector 26 Occ=2.000000D+00 E=-4.683835D-01 Symmetry=b3u + MO Center= -4.3D-17, 1.6D-16, 7.1D-32, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218899 1 C py 23 -0.218899 2 C py + 131 -0.218899 8 C py 149 0.218899 9 C py + 181 -0.202470 11 H s 186 0.202470 12 H s + 206 -0.202470 16 H s 211 0.202470 17 H s + 39 -0.195626 3 C s 93 0.195626 6 C s + + Vector 27 Occ=2.000000D+00 E=-4.679261D-01 Symmetry=b1u + MO Center= 2.3D-15, 1.3D-14, 3.2D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.242254 4 C pz 78 0.242254 5 C pz + 42 0.165183 3 C pz 96 0.165183 6 C pz + 114 0.165183 7 C pz 168 0.165183 10 C pz + 6 0.135737 1 C pz 24 0.135737 2 C pz + 132 0.135737 8 C pz 150 0.135737 9 C pz + + Vector 28 Occ=2.000000D+00 E=-4.346048D-01 Symmetry=b2u + MO Center= -5.3D-15, -3.6D-15, -4.0D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.243428 1 C px 22 -0.243428 2 C px + 130 -0.243428 8 C px 148 0.243428 9 C px + 191 -0.148814 13 H s 196 -0.148814 14 H s + 201 0.148814 15 H s 216 0.148814 18 H s + 40 0.146665 3 C px 94 -0.146665 6 C px + + Vector 29 Occ=2.000000D+00 E=-4.016029D-01 Symmetry=b1g + MO Center= 3.9D-15, -1.7D-15, -9.0D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.228883 3 C py 95 -0.228883 6 C py + 113 -0.228883 7 C py 167 0.228883 10 C py + 59 -0.225515 4 C py 77 0.225515 5 C py + 5 0.186273 1 C py 23 -0.186273 2 C py + 131 0.186273 8 C py 149 -0.186273 9 C py + + Vector 30 Occ=2.000000D+00 E=-3.979118D-01 Symmetry=b3g + MO Center= -1.4D-15, -1.1D-14, 1.7D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.236190 1 C pz 24 0.236190 2 C pz + 132 -0.236190 8 C pz 150 -0.236190 9 C pz + 42 0.156014 3 C pz 96 0.156014 6 C pz + 114 -0.156014 7 C pz 168 -0.156014 10 C pz + 9 0.136263 1 C pz 27 0.136263 2 C pz + + Vector 31 Occ=2.000000D+00 E=-3.931083D-01 Symmetry=ag + MO Center= 1.5D-15, -1.4D-15, -8.3D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.280457 4 C px 76 -0.280457 5 C px + 191 0.169781 13 H s 196 0.169781 14 H s + 201 0.169781 15 H s 216 0.169781 18 H s + 4 -0.166685 1 C px 22 0.166685 2 C px + 40 -0.165964 3 C px 94 0.165964 6 C px + + Vector 32 Occ=2.000000D+00 E=-3.493149D-01 Symmetry=b2g + MO Center= -3.3D-15, 3.2D-15, 2.8D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233255 3 C pz 96 -0.233255 6 C pz + 114 -0.233255 7 C pz 168 0.233255 10 C pz + 60 0.194983 4 C pz 78 -0.194983 5 C pz + 45 0.146910 3 C pz 99 -0.146910 6 C pz + 117 -0.146910 7 C pz 171 0.146910 10 C pz + + Vector 33 Occ=2.000000D+00 E=-3.006856D-01 Symmetry=b1u + MO Center= -1.0D-15, 3.2D-15, 4.6D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.269870 4 C pz 78 0.269870 5 C pz + 6 -0.233666 1 C pz 24 -0.233666 2 C pz + 132 -0.233666 8 C pz 150 -0.233666 9 C pz + 63 0.190840 4 C pz 81 0.190840 5 C pz + 9 -0.160683 1 C pz 27 -0.160683 2 C pz + + Vector 34 Occ=2.000000D+00 E=-2.718190D-01 Symmetry=au + MO Center= 3.1D-15, -3.1D-15, 3.1D-16, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254658 3 C pz 96 -0.254658 6 C pz + 114 0.254658 7 C pz 168 -0.254658 10 C pz + 45 0.185870 3 C pz 99 -0.185870 6 C pz + 117 0.185870 7 C pz 171 -0.185870 10 C pz + 6 -0.168022 1 C pz 24 0.168022 2 C pz + + Vector 35 Occ=0.000000D+00 E=-2.024882D-02 Symmetry=b3g + MO Center= -1.0D-15, -5.4D-16, 2.0D-16, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.284256 3 C pz 99 0.284256 6 C pz + 117 -0.284256 7 C pz 171 -0.284256 10 C pz + 42 0.256955 3 C pz 96 0.256955 6 C pz + 114 -0.256955 7 C pz 168 -0.256955 10 C pz + 54 0.251847 3 C pz 108 0.251847 6 C pz + + Vector 36 Occ=0.000000D+00 E= 7.288374D-03 Symmetry=b2g + MO Center= 4.8D-16, 6.7D-15, 4.6D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.399890 4 C pz 90 -0.399890 5 C pz + 18 0.372184 1 C pz 36 -0.372184 2 C pz + 144 0.372184 8 C pz 162 -0.372184 9 C pz + 63 0.340782 4 C pz 81 -0.340782 5 C pz + 9 0.281722 1 C pz 27 -0.281722 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.939740D-02 Symmetry=ag + MO Center= 4.2D-12, 6.9D-12, 2.9D-15, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.482460 4 C s 87 8.482460 5 C s + 51 -5.145517 3 C s 105 -5.145517 6 C s + 123 -5.145517 7 C s 177 -5.145517 10 C s + 70 -2.880332 4 C px 88 2.880332 5 C px + 53 -1.302401 3 C py 107 -1.302401 6 C py + + Vector 38 Occ=0.000000D+00 E= 2.527993D-02 Symmetry=b2u + MO Center= -4.1D-12, -3.3D-12, 2.1D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.187678 1 C s 33 6.187678 2 C s + 141 -6.187678 8 C s 159 -6.187678 9 C s + 51 -4.501611 3 C s 105 -4.501611 6 C s + 123 4.501611 7 C s 177 4.501611 10 C s + 53 2.930372 3 C py 107 2.930372 6 C py + + Vector 39 Occ=0.000000D+00 E= 2.622894D-02 Symmetry=b3u + MO Center= -2.5D-12, -2.3D-12, 1.5D-15, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.769283 4 C px 88 5.769283 5 C px + 51 3.785875 3 C s 105 -3.785875 6 C s + 123 -3.785875 7 C s 177 3.785875 10 C s + 15 -3.622368 1 C s 33 3.622368 2 C s + 141 -3.622368 8 C s 159 3.622368 9 C s + + Vector 40 Occ=0.000000D+00 E= 3.733737D-02 Symmetry=b1u + MO Center= -2.0D-14, -3.1D-15, 4.2D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.742162 3 C pz 108 0.742162 6 C pz + 126 0.742162 7 C pz 180 0.742162 10 C pz + 72 -0.658322 4 C pz 90 -0.658322 5 C pz + 63 -0.252708 4 C pz 81 -0.252708 5 C pz + 18 -0.245873 1 C pz 36 -0.245873 2 C pz + + Vector 41 Occ=0.000000D+00 E= 4.674592D-02 Symmetry=b1g + MO Center= 3.5D-12, 2.3D-12, -1.7D-16, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 9.819507 4 C py 89 -9.819507 5 C py + 15 -6.224587 1 C s 33 6.224587 2 C s + 141 6.224587 8 C s 159 -6.224587 9 C s + 53 4.884727 3 C py 107 -4.884727 6 C py + 125 -4.884727 7 C py 179 4.884727 10 C py + + Vector 42 Occ=0.000000D+00 E= 4.728838D-02 Symmetry=ag + MO Center= -7.9D-13, -3.7D-13, 1.8D-14, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.579444 3 C s 105 11.579444 6 C s + 123 11.579444 7 C s 177 11.579444 10 C s + 69 -9.671368 4 C s 87 -9.671368 5 C s + 15 -6.770477 1 C s 33 -6.770477 2 C s + 141 -6.770477 8 C s 159 -6.770477 9 C s + + Vector 43 Occ=0.000000D+00 E= 6.677712D-02 Symmetry=ag + MO Center= 5.3D-13, -1.5D-12, -5.7D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.417781 4 C s 87 14.417781 5 C s + 51 -7.619557 3 C s 105 -7.619557 6 C s + 123 -7.619557 7 C s 177 -7.619557 10 C s + 70 -3.050808 4 C px 88 3.050808 5 C px + 53 -1.918471 3 C py 107 -1.918471 6 C py + + Vector 44 Occ=0.000000D+00 E= 7.808087D-02 Symmetry=b3u + MO Center= -1.1D-12, -1.6D-13, -1.4D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.140960 1 C s 33 -15.140960 2 C s + 141 15.140960 8 C s 159 -15.140960 9 C s + 69 11.567437 4 C s 87 -11.567437 5 C s + 70 10.285423 4 C px 88 10.285423 5 C px + 51 5.286628 3 C s 105 -5.286628 6 C s + + Vector 45 Occ=0.000000D+00 E= 7.839224D-02 Symmetry=b2u + MO Center= -1.1D-11, 4.4D-13, -1.5D-14, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.349744 3 C s 105 17.349744 6 C s + 123 -17.349744 7 C s 177 -17.349744 10 C s + 15 -7.814680 1 C s 33 -7.814680 2 C s + 141 7.814680 8 C s 159 7.814680 9 C s + 71 6.463935 4 C py 89 6.463935 5 C py + + Vector 46 Occ=0.000000D+00 E= 8.242529D-02 Symmetry=b1u + MO Center= -8.4D-14, 8.9D-14, 2.9D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.305344 1 C pz 36 0.305344 2 C pz + 144 0.305344 8 C pz 162 0.305344 9 C pz + 54 0.296583 3 C pz 108 0.296583 6 C pz + 126 0.296583 7 C pz 180 0.296583 10 C pz + 45 -0.251063 3 C pz 99 -0.251063 6 C pz + + Vector 47 Occ=0.000000D+00 E= 9.121377D-02 Symmetry=b2g + MO Center= 7.1D-14, -7.1D-15, 3.6D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.143847 4 C pz 90 -4.143847 5 C pz + 54 -2.316923 3 C pz 108 2.316923 6 C pz + 126 2.316923 7 C pz 180 -2.316923 10 C pz + 18 -0.963945 1 C pz 36 0.963945 2 C pz + 144 -0.963945 8 C pz 162 0.963945 9 C pz + + Vector 48 Occ=0.000000D+00 E= 1.026083D-01 Symmetry=b2u + MO Center= -2.2D-12, 2.1D-12, 5.3D-14, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.128398 1 C s 33 7.128398 2 C s + 141 -7.128398 8 C s 159 -7.128398 9 C s + 71 4.363309 4 C py 89 4.363309 5 C py + 53 2.648783 3 C py 107 2.648783 6 C py + 125 2.648783 7 C py 179 2.648783 10 C py + + Vector 49 Occ=0.000000D+00 E= 1.061872D-01 Symmetry=b3g + MO Center= 1.5D-15, -9.1D-14, -4.4D-14, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.624001 1 C pz 36 0.624001 2 C pz + 144 -0.624001 8 C pz 162 -0.624001 9 C pz + 9 -0.242851 1 C pz 27 -0.242851 2 C pz + 135 0.242851 8 C pz 153 0.242851 9 C pz + 54 -0.161380 3 C pz 108 -0.161380 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.138701D-01 Symmetry=au + MO Center= -6.5D-15, -2.3D-14, 6.8D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.717329 1 C pz 36 -1.717329 2 C pz + 144 -1.717329 8 C pz 162 1.717329 9 C pz + 54 0.702049 3 C pz 108 -0.702049 6 C pz + 126 0.702049 7 C pz 180 -0.702049 10 C pz + 45 0.257313 3 C pz 99 -0.257313 6 C pz + + Vector 51 Occ=0.000000D+00 E= 1.198138D-01 Symmetry=b1g + MO Center= 1.1D-11, 1.8D-12, 2.5D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -10.277366 3 C py 107 10.277366 6 C py + 125 10.277366 7 C py 179 -10.277366 10 C py + 16 9.424404 1 C px 34 9.424404 2 C px + 142 -9.424404 8 C px 160 -9.424404 9 C px + 51 5.659358 3 C s 105 -5.659358 6 C s + + Vector 52 Occ=0.000000D+00 E= 1.292186D-01 Symmetry=b3u + MO Center= 7.2D-13, -1.7D-13, -3.5D-15, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.098765 3 C s 105 -7.098765 6 C s + 123 -7.098765 7 C s 177 7.098765 10 C s + 15 -3.708687 1 C s 33 3.708687 2 C s + 141 -3.708687 8 C s 159 3.708687 9 C s + 69 3.685139 4 C s 87 -3.685139 5 C s + + Vector 53 Occ=0.000000D+00 E= 1.339388D-01 Symmetry=ag + MO Center= -3.9D-13, -7.5D-12, 3.7D-20, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.966781 4 C s 87 8.966781 5 C s + 51 -6.655092 3 C s 105 -6.655092 6 C s + 123 -6.655092 7 C s 177 -6.655092 10 C s + 52 -2.434540 3 C px 106 2.434540 6 C px + 124 2.434540 7 C px 178 -2.434540 10 C px + + Vector 54 Occ=0.000000D+00 E= 1.514810D-01 Symmetry=b1u + MO Center= 5.9D-15, 9.6D-16, 6.8D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.774675 1 C pz 36 0.774675 2 C pz + 144 0.774675 8 C pz 162 0.774675 9 C pz + 54 -0.597762 3 C pz 108 -0.597762 6 C pz + 126 -0.597762 7 C pz 180 -0.597762 10 C pz + 45 0.300765 3 C pz 99 0.300765 6 C pz + + Vector 55 Occ=0.000000D+00 E= 1.536835D-01 Symmetry=au + MO Center= 4.6D-15, 9.5D-15, -2.6D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.761661 3 C pz 108 -0.761661 6 C pz + 126 0.761661 7 C pz 180 -0.761661 10 C pz + 18 -0.444440 1 C pz 36 0.444440 2 C pz + 144 0.444440 8 C pz 162 -0.444440 9 C pz + 9 0.438826 1 C pz 27 -0.438826 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.604049D-01 Symmetry=ag + MO Center= 2.9D-13, -2.9D-12, 1.8D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 21.648895 3 C s 105 21.648895 6 C s + 123 21.648895 7 C s 177 21.648895 10 C s + 15 -16.216953 1 C s 33 -16.216953 2 C s + 141 -16.216953 8 C s 159 -16.216953 9 C s + 69 -11.226416 4 C s 87 -11.226416 5 C s + + Vector 57 Occ=0.000000D+00 E= 1.608673D-01 Symmetry=b1g + MO Center= 2.4D-12, 1.1D-13, 1.7D-15, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.539944 4 C py 89 -19.539944 5 C py + 15 -15.284703 1 C s 33 15.284703 2 C s + 141 15.284703 8 C s 159 -15.284703 9 C s + 51 13.213415 3 C s 105 -13.213415 6 C s + 123 13.213415 7 C s 177 -13.213415 10 C s + + Vector 58 Occ=0.000000D+00 E= 1.687802D-01 Symmetry=b2g + MO Center= -1.8D-16, 9.8D-15, -3.2D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.069679 1 C pz 36 -3.069679 2 C pz + 144 3.069679 8 C pz 162 -3.069679 9 C pz + 72 -2.567273 4 C pz 90 2.567273 5 C pz + 54 1.955996 3 C pz 108 -1.955996 6 C pz + 126 -1.955996 7 C pz 180 1.955996 10 C pz + + Vector 59 Occ=0.000000D+00 E= 1.734104D-01 Symmetry=b1u + MO Center= 1.7D-14, -5.6D-15, -2.1D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.513609 4 C pz 90 2.513609 5 C pz + 54 -1.720342 3 C pz 108 -1.720342 6 C pz + 126 -1.720342 7 C pz 180 -1.720342 10 C pz + 63 -0.475506 4 C pz 81 -0.475506 5 C pz + 18 0.434934 1 C pz 36 0.434934 2 C pz + + Vector 60 Occ=0.000000D+00 E= 1.746220D-01 Symmetry=b3u + MO Center= -5.0D-13, 3.2D-13, -4.6D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.576875 1 C s 33 -8.576875 2 C s + 141 8.576875 8 C s 159 -8.576875 9 C s + 70 -7.722420 4 C px 88 -7.722420 5 C px + 69 6.880715 4 C s 87 -6.880715 5 C s + 53 -6.676364 3 C py 107 6.676364 6 C py + + Vector 61 Occ=0.000000D+00 E= 1.801198D-01 Symmetry=ag + MO Center= -4.8D-13, 5.9D-12, 3.6D-15, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.714091 4 C s 87 36.714091 5 C s + 51 -28.816508 3 C s 105 -28.816508 6 C s + 123 -28.816508 7 C s 177 -28.816508 10 C s + 15 9.957279 1 C s 33 9.957279 2 C s + 141 9.957279 8 C s 159 9.957279 9 C s + + Vector 62 Occ=0.000000D+00 E= 1.809058D-01 Symmetry=b2u + MO Center= 1.4D-12, -1.9D-13, -6.9D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 3.122141 1 C px 34 -3.122141 2 C px + 142 -3.122141 8 C px 160 3.122141 9 C px + 52 3.060891 3 C px 106 -3.060891 6 C px + 124 3.060891 7 C px 178 -3.060891 10 C px + 71 2.702684 4 C py 89 2.702684 5 C py + + Vector 63 Occ=0.000000D+00 E= 1.921075D-01 Symmetry=b3g + MO Center= -3.2D-15, 9.2D-15, 2.2D-15, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.119744 3 C pz 108 2.119744 6 C pz + 126 -2.119744 7 C pz 180 -2.119744 10 C pz + 18 -1.146696 1 C pz 36 -1.146696 2 C pz + 144 1.146696 8 C pz 162 1.146696 9 C pz + 45 -0.367025 3 C pz 99 -0.367025 6 C pz + + Vector 64 Occ=0.000000D+00 E= 1.960966D-01 Symmetry=b2u + MO Center= 8.3D-12, -5.5D-12, 8.9D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 41.021960 3 C s 105 41.021960 6 C s + 123 -41.021960 7 C s 177 -41.021960 10 C s + 15 -26.917931 1 C s 33 -26.917931 2 C s + 141 26.917931 8 C s 159 26.917931 9 C s + 52 10.785766 3 C px 106 -10.785766 6 C px + + Vector 65 Occ=0.000000D+00 E= 1.962613D-01 Symmetry=b3u + MO Center= -1.8D-12, 7.6D-13, 2.2D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 45.578711 1 C s 33 -45.578711 2 C s + 141 45.578711 8 C s 159 -45.578711 9 C s + 69 35.345414 4 C s 87 -35.345414 5 C s + 17 10.044512 1 C py 35 -10.044512 2 C py + 143 -10.044512 8 C py 161 10.044512 9 C py + + Vector 66 Occ=0.000000D+00 E= 2.188905D-01 Symmetry=b2u + MO Center= 7.2D-13, 8.9D-14, -1.2D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.216001 3 C s 105 17.216001 6 C s + 123 -17.216001 7 C s 177 -17.216001 10 C s + 71 5.699551 4 C py 89 5.699551 5 C py + 53 4.394491 3 C py 107 4.394491 6 C py + 125 4.394491 7 C py 179 4.394491 10 C py + + Vector 67 Occ=0.000000D+00 E= 2.233260D-01 Symmetry=b3u + MO Center= -2.9D-12, -1.4D-12, -8.7D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 22.615440 1 C s 33 -22.615440 2 C s + 141 22.615440 8 C s 159 -22.615440 9 C s + 69 21.983202 4 C s 87 -21.983202 5 C s + 70 15.017658 4 C px 88 15.017658 5 C px + 51 12.290716 3 C s 105 -12.290716 6 C s + + Vector 68 Occ=0.000000D+00 E= 2.250122D-01 Symmetry=b1g + MO Center= -6.5D-12, -9.6D-13, 5.9D-17, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 29.678945 4 C py 89 -29.678945 5 C py + 16 -24.577758 1 C px 34 -24.577758 2 C px + 142 24.577758 8 C px 160 24.577758 9 C px + 53 22.283831 3 C py 107 -22.283831 6 C py + 125 -22.283831 7 C py 179 22.283831 10 C py + + Vector 69 Occ=0.000000D+00 E= 2.262408D-01 Symmetry=ag + MO Center= 7.3D-13, 1.2D-11, -1.2D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 19.886513 4 C s 87 19.886513 5 C s + 51 -6.995744 3 C s 105 -6.995744 6 C s + 123 -6.995744 7 C s 177 -6.995744 10 C s + 53 -4.405176 3 C py 107 -4.405176 6 C py + 125 4.405176 7 C py 179 4.405176 10 C py + + Vector 70 Occ=0.000000D+00 E= 2.327261D-01 Symmetry=ag + MO Center= -5.8D-13, 1.4D-12, -1.0D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 19.764534 4 C s 87 19.764534 5 C s + 51 -16.371069 3 C s 105 -16.371069 6 C s + 123 -16.371069 7 C s 177 -16.371069 10 C s + 15 6.528326 1 C s 33 6.528326 2 C s + 141 6.528326 8 C s 159 6.528326 9 C s + + Vector 71 Occ=0.000000D+00 E= 2.372455D-01 Symmetry=au + MO Center= -4.2D-15, -5.4D-14, 2.7D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 4.185969 1 C pz 36 -4.185969 2 C pz + 144 -4.185969 8 C pz 162 4.185969 9 C pz + 54 3.678019 3 C pz 108 -3.678019 6 C pz + 126 3.678019 7 C pz 180 -3.678019 10 C pz + 45 -0.399836 3 C pz 99 0.399836 6 C pz + + Vector 72 Occ=0.000000D+00 E= 2.503385D-01 Symmetry=b2g + MO Center= -3.9D-14, 3.6D-14, -8.8D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 11.993431 4 C pz 90 -11.993431 5 C pz + 54 -4.167399 3 C pz 108 4.167399 6 C pz + 126 4.167399 7 C pz 180 -4.167399 10 C pz + 18 -1.818009 1 C pz 36 1.818009 2 C pz + 144 -1.818009 8 C pz 162 1.818009 9 C pz + + Vector 73 Occ=0.000000D+00 E= 2.591050D-01 Symmetry=b2u + MO Center= 2.2D-13, -1.0D-13, 7.5D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 13.891620 3 C s 105 13.891620 6 C s + 123 -13.891620 7 C s 177 -13.891620 10 C s + 71 10.804885 4 C py 89 10.804885 5 C py + 53 5.085227 3 C py 107 5.085227 6 C py + 125 5.085227 7 C py 179 5.085227 10 C py + + Vector 74 Occ=0.000000D+00 E= 2.614057D-01 Symmetry=b1g + MO Center= -2.8D-12, 2.4D-12, 2.8D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 36.882551 4 C py 89 -36.882551 5 C py + 53 22.027318 3 C py 107 -22.027318 6 C py + 125 -22.027318 7 C py 179 22.027318 10 C py + 16 -17.306439 1 C px 34 -17.306439 2 C px + 142 17.306439 8 C px 160 17.306439 9 C px + + Vector 75 Occ=0.000000D+00 E= 2.619208D-01 Symmetry=b2g + MO Center= 7.8D-15, 3.4D-14, -2.1D-16, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.364958 4 C pz 90 -2.364958 5 C pz + 18 -1.503850 1 C pz 36 1.503850 2 C pz + 144 -1.503850 8 C pz 162 1.503850 9 C pz + 54 -1.493393 3 C pz 108 1.493393 6 C pz + 126 1.493393 7 C pz 180 -1.493393 10 C pz + + Vector 76 Occ=0.000000D+00 E= 2.748592D-01 Symmetry=b3u + MO Center= 2.5D-12, 2.5D-12, -3.4D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 34.993727 4 C px 88 34.993727 5 C px + 16 -23.577312 1 C px 34 -23.577312 2 C px + 142 -23.577312 8 C px 160 -23.577312 9 C px + 53 22.948975 3 C py 107 -22.948975 6 C py + 125 22.948975 7 C py 179 -22.948975 10 C py + + Vector 77 Occ=0.000000D+00 E= 2.776758D-01 Symmetry=ag + MO Center= 3.5D-13, -8.0D-12, 4.5D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.995523 4 C s 87 36.995523 5 C s + 51 -16.863288 3 C s 105 -16.863288 6 C s + 123 -16.863288 7 C s 177 -16.863288 10 C s + 70 -8.449162 4 C px 88 8.449162 5 C px + 53 -5.803653 3 C py 107 -5.803653 6 C py + + Vector 78 Occ=0.000000D+00 E= 2.904286D-01 Symmetry=b2u + MO Center= -2.2D-11, 4.8D-13, 1.0D-15, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.940651 4 C py 89 5.940651 5 C py + 53 -4.556899 3 C py 107 -4.556899 6 C py + 125 -4.556899 7 C py 179 -4.556899 10 C py + 16 -2.572383 1 C px 34 2.572383 2 C px + 142 2.572383 8 C px 160 -2.572383 9 C px + + Vector 79 Occ=0.000000D+00 E= 3.019452D-01 Symmetry=b3u + MO Center= 3.2D-12, 4.2D-12, 1.5D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 86.666766 4 C px 88 86.666766 5 C px + 53 47.677990 3 C py 107 -47.677990 6 C py + 125 47.677990 7 C py 179 -47.677990 10 C py + 16 -39.494814 1 C px 34 -39.494814 2 C px + 142 -39.494814 8 C px 160 -39.494814 9 C px + + Vector 80 Occ=0.000000D+00 E= 3.086592D-01 Symmetry=b1g + MO Center= 3.1D-11, -8.1D-12, -2.8D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 33.660183 3 C py 107 -33.660183 6 C py + 125 -33.660183 7 C py 179 33.660183 10 C py + 71 33.215687 4 C py 89 -33.215687 5 C py + 16 -28.436745 1 C px 34 -28.436745 2 C px + 142 28.436745 8 C px 160 28.436745 9 C px + + Vector 81 Occ=0.000000D+00 E= 3.239796D-01 Symmetry=b2u + MO Center= -1.5D-12, 7.3D-13, 2.5D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 29.023086 3 C s 105 29.023086 6 C s + 123 -29.023086 7 C s 177 -29.023086 10 C s + 15 -17.366701 1 C s 33 -17.366701 2 C s + 141 17.366701 8 C s 159 17.366701 9 C s + 52 9.010638 3 C px 106 -9.010638 6 C px + + Vector 82 Occ=0.000000D+00 E= 3.330159D-01 Symmetry=b1g + MO Center= -1.4D-12, 1.8D-12, -8.5D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 18.348062 4 C py 89 -18.348062 5 C py + 51 13.782581 3 C s 105 -13.782581 6 C s + 123 13.782581 7 C s 177 -13.782581 10 C s + 15 -13.193633 1 C s 33 13.193633 2 C s + 141 13.193633 8 C s 159 -13.193633 9 C s + + Vector 83 Occ=0.000000D+00 E= 3.371399D-01 Symmetry=b3u + MO Center= -1.6D-11, -1.4D-11, -1.8D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.347123 4 C s 87 -6.347123 5 C s + 15 4.537998 1 C s 33 -4.537998 2 C s + 141 4.537998 8 C s 159 -4.537998 9 C s + 17 3.736717 1 C py 35 -3.736717 2 C py + 143 -3.736717 8 C py 161 3.736717 9 C py + + Vector 84 Occ=0.000000D+00 E= 3.436186D-01 Symmetry=ag + MO Center= 9.3D-13, 3.2D-13, -6.9D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 2.999854 4 C s 87 2.999854 5 C s + 15 -2.352170 1 C s 33 -2.352170 2 C s + 141 -2.352170 8 C s 159 -2.352170 9 C s + 39 -1.794314 3 C s 93 -1.794314 6 C s + 111 -1.794314 7 C s 165 -1.794314 10 C s + + Vector 85 Occ=0.000000D+00 E= 3.538873D-01 Symmetry=b1g + MO Center= -6.0D-13, 4.0D-11, -4.1D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 53.427028 3 C py 107 -53.427028 6 C py + 125 -53.427028 7 C py 179 53.427028 10 C py + 16 -42.027357 1 C px 34 -42.027357 2 C px + 71 41.985152 4 C py 89 -41.985152 5 C py + 142 42.027357 8 C px 160 42.027357 9 C px + + Vector 86 Occ=0.000000D+00 E= 3.607398D-01 Symmetry=b3u + MO Center= -2.6D-10, -1.1D-11, -1.4D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 26.240096 4 C s 87 -26.240096 5 C s + 15 25.358561 1 C s 33 -25.358561 2 C s + 141 25.358561 8 C s 159 -25.358561 9 C s + 51 11.288047 3 C s 105 -11.288047 6 C s + 123 -11.288047 7 C s 177 11.288047 10 C s + + Vector 87 Occ=0.000000D+00 E= 3.666101D-01 Symmetry=ag + MO Center= 2.7D-10, 1.9D-12, 1.2D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 34.402705 3 C s 105 34.402705 6 C s + 123 34.402705 7 C s 177 34.402705 10 C s + 69 -33.831711 4 C s 87 -33.831711 5 C s + 15 -17.559776 1 C s 33 -17.559776 2 C s + 141 -17.559776 8 C s 159 -17.559776 9 C s + + Vector 88 Occ=0.000000D+00 E= 3.894600D-01 Symmetry=b1g + MO Center= 2.6D-12, -6.0D-13, -5.1D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 17.233542 3 C py 107 -17.233542 6 C py + 125 -17.233542 7 C py 179 17.233542 10 C py + 16 -9.872921 1 C px 34 -9.872921 2 C px + 142 9.872921 8 C px 160 9.872921 9 C px + 71 6.155532 4 C py 89 -6.155532 5 C py + + Vector 89 Occ=0.000000D+00 E= 3.896367D-01 Symmetry=b3u + MO Center= -1.5D-12, -1.6D-11, 1.6D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 39.817908 1 C s 33 -39.817908 2 C s + 141 39.817908 8 C s 159 -39.817908 9 C s + 69 27.783134 4 C s 87 -27.783134 5 C s + 70 18.920815 4 C px 88 18.920815 5 C px + 16 -15.303328 1 C px 34 -15.303328 2 C px + + Vector 90 Occ=0.000000D+00 E= 4.033894D-01 Symmetry=ag + MO Center= 1.0D-12, 1.5D-11, 2.3D-17, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.963368 4 C s 87 14.963368 5 C s + 51 -5.827174 3 C s 105 -5.827174 6 C s + 123 -5.827174 7 C s 177 -5.827174 10 C s + 57 -5.231313 4 C s 75 -5.231313 5 C s + 44 2.415036 3 C py 98 2.415036 6 C py + + Vector 91 Occ=0.000000D+00 E= 4.145291D-01 Symmetry=b2u + MO Center= -3.8D-12, -1.5D-11, -2.6D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 27.883500 3 C s 105 27.883500 6 C s + 123 -27.883500 7 C s 177 -27.883500 10 C s + 15 -17.951224 1 C s 33 -17.951224 2 C s + 141 17.951224 8 C s 159 17.951224 9 C s + 52 8.002111 3 C px 106 -8.002111 6 C px + + Vector 92 Occ=0.000000D+00 E= 4.419479D-01 Symmetry=b2u + MO Center= -1.6D-12, 1.1D-13, 3.6D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.020156 3 C s 105 6.020156 6 C s + 123 -6.020156 7 C s 177 -6.020156 10 C s + 52 4.199405 3 C px 106 -4.199405 6 C px + 124 4.199405 7 C px 178 -4.199405 10 C px + 71 3.669362 4 C py 89 3.669362 5 C py + + Vector 93 Occ=0.000000D+00 E= 5.456792D-01 Symmetry=b3u + MO Center= -2.1D-13, 4.1D-12, 2.2D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 9.985595 1 C s 33 -9.985595 2 C s + 141 9.985595 8 C s 159 -9.985595 9 C s + 69 9.448689 4 C s 87 -9.448689 5 C s + 57 -7.050826 4 C s 75 7.050826 5 C s + 3 4.454570 1 C s 21 -4.454570 2 C s + + Vector 94 Occ=0.000000D+00 E= 5.639267D-01 Symmetry=b1g + MO Center= -3.2D-13, -3.7D-12, 1.9D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.663470 3 C s 93 -5.663470 6 C s + 111 5.663470 7 C s 165 -5.663470 10 C s + 3 3.793868 1 C s 21 -3.793868 2 C s + 129 -3.793868 8 C s 147 3.793868 9 C s + 71 3.032071 4 C py 89 -3.032071 5 C py + + Vector 95 Occ=0.000000D+00 E= 5.694919D-01 Symmetry=ag + MO Center= -3.1D-14, -2.0D-13, 5.3D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.043757 4 C px 88 -2.043757 5 C px + 57 -1.547722 4 C s 75 -1.547722 5 C s + 44 0.803721 3 C py 98 0.803721 6 C py + 116 -0.803721 7 C py 170 -0.803721 10 C py + 39 0.758867 3 C s 93 0.758867 6 C s + + Vector 96 Occ=0.000000D+00 E= 5.953613D-01 Symmetry=b2u + MO Center= 3.6D-13, -1.9D-12, 4.7D-16, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.917316 3 C s 105 6.917316 6 C s + 123 -6.917316 7 C s 177 -6.917316 10 C s + 15 -3.068482 1 C s 33 -3.068482 2 C s + 141 3.068482 8 C s 159 3.068482 9 C s + 52 2.124088 3 C px 106 -2.124088 6 C px + + Vector 97 Occ=0.000000D+00 E= 6.047440D-01 Symmetry=b3u + MO Center= 4.5D-13, 1.9D-12, -1.6D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 17.606341 4 C px 88 17.606341 5 C px + 53 12.089563 3 C py 107 -12.089563 6 C py + 125 12.089563 7 C py 179 -12.089563 10 C py + 69 -9.059248 4 C s 87 9.059248 5 C s + 16 -8.674578 1 C px 34 -8.674578 2 C px + + Vector 98 Occ=0.000000D+00 E= 6.190191D-01 Symmetry=b1g + MO Center= -2.8D-12, -3.2D-12, 1.9D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 18.202599 3 C py 107 -18.202599 6 C py + 125 -18.202599 7 C py 179 18.202599 10 C py + 16 -13.897593 1 C px 34 -13.897593 2 C px + 142 13.897593 8 C px 160 13.897593 9 C px + 39 -8.360546 3 C s 93 8.360546 6 C s + + Vector 99 Occ=0.000000D+00 E= 6.327999D-01 Symmetry=ag + MO Center= -1.9D-13, 3.6D-15, -5.2D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.637115 4 C s 87 9.637115 5 C s + 51 -5.626517 3 C s 105 -5.626517 6 C s + 123 -5.626517 7 C s 177 -5.626517 10 C s + 52 -1.909342 3 C px 106 1.909342 6 C px + 124 1.909342 7 C px 178 -1.909342 10 C px + + Vector 100 Occ=0.000000D+00 E= 6.813407D-01 Symmetry=b1u + MO Center= -2.0D-14, -8.4D-14, -1.3D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.414305 3 C pz 99 0.414305 6 C pz + 117 0.414305 7 C pz 171 0.414305 10 C pz + 42 -0.357897 3 C pz 96 -0.357897 6 C pz + 114 -0.357897 7 C pz 168 -0.357897 10 C pz + 60 -0.332421 4 C pz 78 -0.332421 5 C pz + + Vector 101 Occ=0.000000D+00 E= 6.990290D-01 Symmetry=b3u + MO Center= -1.2D-13, 3.6D-12, -4.7D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 19.376238 4 C px 88 19.376238 5 C px + 16 -12.020284 1 C px 34 -12.020284 2 C px + 142 -12.020284 8 C px 160 -12.020284 9 C px + 15 11.112577 1 C s 33 -11.112577 2 C s + 141 11.112577 8 C s 159 -11.112577 9 C s + + Vector 102 Occ=0.000000D+00 E= 6.997955D-01 Symmetry=b3g + MO Center= 1.3D-16, 8.3D-14, -4.0D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.502953 1 C pz 27 0.502953 2 C pz + 135 -0.502953 8 C pz 153 -0.502953 9 C pz + 6 -0.443264 1 C pz 24 -0.443264 2 C pz + 132 0.443264 8 C pz 150 0.443264 9 C pz + 45 0.351844 3 C pz 99 0.351844 6 C pz + + Vector 103 Occ=0.000000D+00 E= 7.306834D-01 Symmetry=ag + MO Center= -1.1D-12, 1.3D-13, -3.2D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 16.823614 4 C s 87 16.823614 5 C s + 51 -7.041985 3 C s 105 -7.041985 6 C s + 123 -7.041985 7 C s 177 -7.041985 10 C s + 53 -3.636861 3 C py 107 -3.636861 6 C py + 125 3.636861 7 C py 179 3.636861 10 C py + + Vector 104 Occ=0.000000D+00 E= 7.321016D-01 Symmetry=b2g + MO Center= 1.9D-14, -6.8D-16, 1.5D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.581077 4 C pz 90 -1.581077 5 C pz + 45 -0.967416 3 C pz 99 0.967416 6 C pz + 117 0.967416 7 C pz 171 -0.967416 10 C pz + 42 0.504375 3 C pz 63 0.502080 4 C pz + 81 -0.502080 5 C pz 96 -0.504375 6 C pz + + Vector 105 Occ=0.000000D+00 E= 7.343585D-01 Symmetry=b1u + MO Center= -1.2D-14, -2.5D-14, 3.3D-16, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.810252 3 C pz 99 0.810252 6 C pz + 117 0.810252 7 C pz 171 0.810252 10 C pz + 9 -0.689466 1 C pz 27 -0.689466 2 C pz + 135 -0.689466 8 C pz 153 -0.689466 9 C pz + 54 -0.665205 3 C pz 108 -0.665205 6 C pz + + Vector 106 Occ=0.000000D+00 E= 7.551743D-01 Symmetry=au + MO Center= 5.9D-15, 9.2D-14, -1.1D-15, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902509 1 C pz 27 -0.902509 2 C pz + 135 -0.902509 8 C pz 153 0.902509 9 C pz + 18 -0.658186 1 C pz 36 0.658186 2 C pz + 144 0.658186 8 C pz 162 -0.658186 9 C pz + 6 -0.454359 1 C pz 24 0.454359 2 C pz + + Vector 107 Occ=0.000000D+00 E= 7.607949D-01 Symmetry=b2u + MO Center= -2.1D-13, -9.8D-11, 2.8D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 22.625066 3 C s 105 22.625066 6 C s + 123 -22.625066 7 C s 177 -22.625066 10 C s + 15 -12.522876 1 C s 33 -12.522876 2 C s + 141 12.522876 8 C s 159 12.522876 9 C s + 71 7.790315 4 C py 89 7.790315 5 C py + + Vector 108 Occ=0.000000D+00 E= 7.711205D-01 Symmetry=ag + MO Center= -1.8D-11, 8.0D-11, -8.1D-18, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 24.801251 4 C s 87 24.801251 5 C s + 51 -20.944084 3 C s 105 -20.944084 6 C s + 123 -20.944084 7 C s 177 -20.944084 10 C s + 15 8.432169 1 C s 33 8.432169 2 C s + 141 8.432169 8 C s 159 8.432169 9 C s + + Vector 109 Occ=0.000000D+00 E= 7.749149D-01 Symmetry=b2g + MO Center= 1.4D-14, -9.0D-14, -1.1D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.268294 1 C pz 27 -1.268294 2 C pz + 135 1.268294 8 C pz 153 -1.268294 9 C pz + 18 -1.215445 1 C pz 36 1.215445 2 C pz + 144 -1.215445 8 C pz 162 1.215445 9 C pz + 72 -0.837082 4 C pz 90 0.837082 5 C pz + + Vector 110 Occ=0.000000D+00 E= 7.919926D-01 Symmetry=b3g + MO Center= -7.1D-15, -7.0D-14, 4.2D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -1.011240 3 C pz 108 -1.011240 6 C pz + 126 1.011240 7 C pz 180 1.011240 10 C pz + 45 0.931008 3 C pz 99 0.931008 6 C pz + 117 -0.931008 7 C pz 171 -0.931008 10 C pz + 18 0.615626 1 C pz 36 0.615626 2 C pz + + Vector 111 Occ=0.000000D+00 E= 7.931071D-01 Symmetry=b1u + MO Center= -2.7D-15, 9.7D-14, -8.5D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.222571 4 C pz 81 1.222571 5 C pz + 72 -1.208362 4 C pz 90 -1.208362 5 C pz + 60 -0.693655 4 C pz 78 -0.693655 5 C pz + 54 0.655218 3 C pz 108 0.655218 6 C pz + 126 0.655218 7 C pz 180 0.655218 10 C pz + + Vector 112 Occ=0.000000D+00 E= 7.977053D-01 Symmetry=b3u + MO Center= -2.7D-13, -5.6D-13, 1.4D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 15.004647 4 C px 88 15.004647 5 C px + 51 8.032179 3 C s 105 -8.032179 6 C s + 123 -8.032179 7 C s 177 8.032179 10 C s + 57 5.739731 4 C s 75 -5.739731 5 C s + 69 5.136302 4 C s 87 -5.136302 5 C s + + Vector 113 Occ=0.000000D+00 E= 8.116410D-01 Symmetry=b2u + MO Center= -3.3D-11, 5.1D-12, 2.3D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.684038 1 C s 33 6.684038 2 C s + 141 -6.684038 8 C s 159 -6.684038 9 C s + 53 5.524201 3 C py 107 5.524201 6 C py + 125 5.524201 7 C py 179 5.524201 10 C py + 71 4.286759 4 C py 89 4.286759 5 C py + + Vector 114 Occ=0.000000D+00 E= 8.142472D-01 Symmetry=b3u + MO Center= 1.7D-11, 3.7D-13, 1.5D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 19.757493 1 C s 33 -19.757493 2 C s + 141 19.757493 8 C s 159 -19.757493 9 C s + 69 17.978834 4 C s 87 -17.978834 5 C s + 70 12.857230 4 C px 88 12.857230 5 C px + 51 9.306561 3 C s 105 -9.306561 6 C s + + Vector 115 Occ=0.000000D+00 E= 8.223878D-01 Symmetry=b1g + MO Center= 2.7D-11, -1.4D-12, -6.5D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 14.393286 4 C py 89 -14.393286 5 C py + 15 -9.756107 1 C s 33 9.756107 2 C s + 141 9.756107 8 C s 159 -9.756107 9 C s + 53 8.550635 3 C py 107 -8.550635 6 C py + 125 -8.550635 7 C py 179 8.550635 10 C py + + Vector 116 Occ=0.000000D+00 E= 8.388525D-01 Symmetry=b1g + MO Center= 5.4D-12, 1.4D-10, -6.3D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.339112 4 C py 89 -19.339112 5 C py + 53 10.871070 3 C py 107 -10.871070 6 C py + 125 -10.871070 7 C py 179 10.871070 10 C py + 16 -7.569750 1 C px 34 -7.569750 2 C px + 142 7.569750 8 C px 160 7.569750 9 C px + + Vector 117 Occ=0.000000D+00 E= 8.395987D-01 Symmetry=b3u + MO Center= -5.1D-11, -1.4D-10, 2.8D-15, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.882485 1 C s 33 -6.882485 2 C s + 141 6.882485 8 C s 159 -6.882485 9 C s + 61 2.882131 4 C px 79 2.882131 5 C px + 3 -2.795217 1 C s 21 2.795217 2 C s + 129 -2.795217 8 C s 147 2.795217 9 C s + + Vector 118 Occ=0.000000D+00 E= 8.414254D-01 Symmetry=au + MO Center= -1.1D-15, -1.0D-14, 5.6D-15, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.815658 1 C pz 36 -1.815658 2 C pz + 144 -1.815658 8 C pz 162 1.815658 9 C pz + 54 1.712977 3 C pz 108 -1.712977 6 C pz + 126 1.712977 7 C pz 180 -1.712977 10 C pz + 45 -1.100015 3 C pz 99 1.100015 6 C pz + + Vector 119 Occ=0.000000D+00 E= 8.433198D-01 Symmetry=ag + MO Center= 5.1D-11, 6.4D-12, -2.1D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.679318 4 C s 75 6.679318 5 C s + 70 -5.092712 4 C px 88 5.092712 5 C px + 69 4.847791 4 C s 87 4.847791 5 C s + 39 -3.442254 3 C s 93 -3.442254 6 C s + 111 -3.442254 7 C s 165 -3.442254 10 C s + + Vector 120 Occ=0.000000D+00 E= 8.448544D-01 Symmetry=b2u + MO Center= -6.9D-12, -1.6D-12, -4.5D-15, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.780759 3 C s 93 5.780759 6 C s + 111 -5.780759 7 C s 165 -5.780759 10 C s + 71 4.196736 4 C py 89 4.196736 5 C py + 3 -4.055533 1 C s 21 -4.055533 2 C s + 129 4.055533 8 C s 147 4.055533 9 C s + + Vector 121 Occ=0.000000D+00 E= 8.587252D-01 Symmetry=ag + MO Center= -1.3D-12, 8.6D-12, -8.6D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 12.065740 4 C s 87 12.065740 5 C s + 15 -3.907068 1 C s 33 -3.907068 2 C s + 141 -3.907068 8 C s 159 -3.907068 9 C s + 3 2.965652 1 C s 21 2.965652 2 C s + 129 2.965652 8 C s 147 2.965652 9 C s + + Vector 122 Occ=0.000000D+00 E= 8.617709D-01 Symmetry=b1g + MO Center= 4.8D-11, 8.4D-13, 7.7D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 16.214054 4 C py 89 -16.214054 5 C py + 53 13.770763 3 C py 107 -13.770763 6 C py + 125 -13.770763 7 C py 179 13.770763 10 C py + 16 -11.348643 1 C px 34 -11.348643 2 C px + 142 11.348643 8 C px 160 11.348643 9 C px + + Vector 123 Occ=0.000000D+00 E= 8.774143D-01 Symmetry=b3u + MO Center= -2.3D-12, -7.6D-12, 8.6D-18, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 5.374592 4 C s 75 -5.374592 5 C s + 15 5.046869 1 C s 33 -5.046869 2 C s + 141 5.046869 8 C s 159 -5.046869 9 C s + 70 4.800730 4 C px 88 4.800730 5 C px + 16 -4.730391 1 C px 34 -4.730391 2 C px + + Vector 124 Occ=0.000000D+00 E= 8.797067D-01 Symmetry=ag + MO Center= 2.8D-12, 8.9D-13, -3.7D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -21.521008 4 C s 87 -21.521008 5 C s + 51 20.636562 3 C s 105 20.636562 6 C s + 123 20.636562 7 C s 177 20.636562 10 C s + 15 -9.818262 1 C s 33 -9.818262 2 C s + 141 -9.818262 8 C s 159 -9.818262 9 C s + + Vector 125 Occ=0.000000D+00 E= 8.804579D-01 Symmetry=b2g + MO Center= -1.9D-15, 7.5D-15, -3.1D-15, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.015753 4 C pz 90 -5.015753 5 C pz + 63 -2.434040 4 C pz 81 2.434040 5 C pz + 54 -1.885330 3 C pz 108 1.885330 6 C pz + 126 1.885330 7 C pz 180 -1.885330 10 C pz + 18 -1.079054 1 C pz 36 1.079054 2 C pz + + Vector 126 Occ=0.000000D+00 E= 8.889118D-01 Symmetry=b1g + MO Center= 9.4D-13, -6.2D-13, -5.0D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.934679 4 C py 89 -17.934679 5 C py + 15 -8.874002 1 C s 33 8.874002 2 C s + 141 8.874002 8 C s 159 -8.874002 9 C s + 51 7.534183 3 C s 105 -7.534183 6 C s + 123 7.534183 7 C s 177 -7.534183 10 C s + + Vector 127 Occ=0.000000D+00 E= 8.946149D-01 Symmetry=b2u + MO Center= -6.5D-13, -4.1D-13, 5.1D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.716134 1 C s 33 5.716134 2 C s + 141 -5.716134 8 C s 159 -5.716134 9 C s + 71 3.638615 4 C py 89 3.638615 5 C py + 51 -3.053988 3 C s 105 -3.053988 6 C s + 123 3.053988 7 C s 177 3.053988 10 C s + + Vector 128 Occ=0.000000D+00 E= 8.963070D-01 Symmetry=b3u + MO Center= 7.0D-12, -6.5D-12, -3.9D-19, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.252606 1 C s 33 -23.252606 2 C s + 141 23.252606 8 C s 159 -23.252606 9 C s + 69 20.412241 4 C s 87 -20.412241 5 C s + 17 9.128845 1 C py 35 -9.128845 2 C py + 143 -9.128845 8 C py 161 9.128845 9 C py + + Vector 129 Occ=0.000000D+00 E= 9.042449D-01 Symmetry=b2u + MO Center= -3.8D-11, 2.1D-13, -3.4D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 25.246952 3 C s 105 25.246952 6 C s + 123 -25.246952 7 C s 177 -25.246952 10 C s + 15 -12.588859 1 C s 33 -12.588859 2 C s + 141 12.588859 8 C s 159 12.588859 9 C s + 71 9.254851 4 C py 89 9.254851 5 C py + + Vector 130 Occ=0.000000D+00 E= 9.085874D-01 Symmetry=ag + MO Center= -7.8D-12, -3.5D-12, 1.5D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -7.022889 4 C s 87 -7.022889 5 C s + 51 6.924747 3 C s 105 6.924747 6 C s + 123 6.924747 7 C s 177 6.924747 10 C s + 15 -3.544211 1 C s 33 -3.544211 2 C s + 141 -3.544211 8 C s 159 -3.544211 9 C s + + Vector 131 Occ=0.000000D+00 E= 9.133736D-01 Symmetry=b1g + MO Center= 4.5D-12, 1.2D-11, 1.5D-15, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 14.175730 3 C py 107 -14.175730 6 C py + 125 -14.175730 7 C py 179 14.175730 10 C py + 16 -11.195833 1 C px 34 -11.195833 2 C px + 142 11.195833 8 C px 160 11.195833 9 C px + 39 -9.859461 3 C s 93 9.859461 6 C s + + Vector 132 Occ=0.000000D+00 E= 9.384172D-01 Symmetry=b2u + MO Center= -3.1D-12, 3.2D-13, 1.0D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.774055 3 C s 105 11.774055 6 C s + 123 -11.774055 7 C s 177 -11.774055 10 C s + 15 -6.421632 1 C s 33 -6.421632 2 C s + 141 6.421632 8 C s 159 6.421632 9 C s + 71 4.100204 4 C py 89 4.100204 5 C py + + Vector 133 Occ=0.000000D+00 E= 9.825290D-01 Symmetry=b3u + MO Center= 1.5D-12, 8.4D-13, 4.4D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 26.308977 4 C px 88 26.308977 5 C px + 16 -12.728890 1 C px 34 -12.728890 2 C px + 142 -12.728890 8 C px 160 -12.728890 9 C px + 53 12.620420 3 C py 107 -12.620420 6 C py + 125 12.620420 7 C py 179 -12.620420 10 C py + + Vector 134 Occ=0.000000D+00 E= 9.888030D-01 Symmetry=b1g + MO Center= -2.5D-12, -1.4D-12, -6.2D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.268397 4 C py 89 -15.268397 5 C py + 53 13.253220 3 C py 107 -13.253220 6 C py + 125 -13.253220 7 C py 179 13.253220 10 C py + 16 -11.007407 1 C px 34 -11.007407 2 C px + 142 11.007407 8 C px 160 11.007407 9 C px + + Vector 135 Occ=0.000000D+00 E= 1.091472D+00 Symmetry=b3u + MO Center= -4.1D-13, -2.5D-12, -3.8D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 10.108251 4 C px 88 10.108251 5 C px + 53 7.274462 3 C py 107 -7.274462 6 C py + 125 7.274462 7 C py 179 -7.274462 10 C py + 69 -6.551173 4 C s 87 6.551173 5 C s + 57 5.826684 4 C s 75 -5.826684 5 C s + + Vector 136 Occ=0.000000D+00 E= 1.149273D+00 Symmetry=b2u + MO Center= -9.8D-14, 9.6D-14, 1.5D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.845048 3 C s 93 2.845048 6 C s + 111 -2.845048 7 C s 165 -2.845048 10 C s + 71 2.403386 4 C py 89 2.403386 5 C py + 62 2.379726 4 C py 80 2.379726 5 C py + 3 -1.681511 1 C s 21 -1.681511 2 C s + + Vector 137 Occ=0.000000D+00 E= 1.159209D+00 Symmetry=b1g + MO Center= -1.5D-12, 9.5D-13, -1.7D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.953996 3 C py 107 -6.953996 6 C py + 125 -6.953996 7 C py 179 6.953996 10 C py + 71 6.430008 4 C py 89 -6.430008 5 C py + 16 -5.792819 1 C px 34 -5.792819 2 C px + 142 5.792819 8 C px 160 5.792819 9 C px + + Vector 138 Occ=0.000000D+00 E= 1.192762D+00 Symmetry=ag + MO Center= 5.8D-13, 1.2D-14, 2.4D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 9.294841 4 C s 75 9.294841 5 C s + 39 -5.199464 3 C s 93 -5.199464 6 C s + 111 -5.199464 7 C s 165 -5.199464 10 C s + 69 4.763832 4 C s 87 4.763832 5 C s + 51 -3.854582 3 C s 105 -3.854582 6 C s + + Vector 139 Occ=0.000000D+00 E= 1.215593D+00 Symmetry=b3g + MO Center= -2.5D-13, 4.3D-13, 7.5D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.218530 13 H pz 200 0.218530 14 H pz + 205 -0.218530 15 H pz 220 -0.218530 18 H pz + 65 0.195488 4 C d -1 83 0.195488 5 C d -1 + 49 0.193229 3 C d 1 103 -0.193229 6 C d 1 + 121 0.193229 7 C d 1 175 -0.193229 10 C d 1 + + Vector 140 Occ=0.000000D+00 E= 1.260542D+00 Symmetry=b1u + MO Center= -2.4D-13, -2.3D-14, -1.7D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.254296 11 H pz 190 0.254296 12 H pz + 210 0.254296 16 H pz 215 0.254296 17 H pz + 11 -0.229142 1 C d -1 29 -0.229142 2 C d -1 + 137 0.229142 8 C d -1 155 0.229142 9 C d -1 + 67 0.177745 4 C d 1 85 -0.177745 5 C d 1 + + Vector 141 Occ=0.000000D+00 E= 1.292823D+00 Symmetry=b1u + MO Center= -1.6D-14, 5.0D-13, -3.7D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.308761 4 C d 1 85 -0.308761 5 C d 1 + 13 0.260886 1 C d 1 31 -0.260886 2 C d 1 + 139 0.260886 8 C d 1 157 -0.260886 9 C d 1 + 47 0.184736 3 C d -1 101 0.184736 6 C d -1 + 119 -0.184736 7 C d -1 173 -0.184736 10 C d -1 + + Vector 142 Occ=0.000000D+00 E= 1.292907D+00 Symmetry=au + MO Center= 1.7D-13, 6.0D-13, 2.1D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.289744 13 H pz 200 -0.289744 14 H pz + 205 0.289744 15 H pz 220 -0.289744 18 H pz + 49 0.232862 3 C d 1 103 0.232862 6 C d 1 + 121 -0.232862 7 C d 1 175 -0.232862 10 C d 1 + 65 0.159824 4 C d -1 83 -0.159824 5 C d -1 + + Vector 143 Occ=0.000000D+00 E= 1.318876D+00 Symmetry=b3g + MO Center= -2.8D-13, -4.4D-13, -2.8D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.279683 4 C d -1 83 0.279683 5 C d -1 + 47 -0.244200 3 C d -1 101 -0.244200 6 C d -1 + 119 -0.244200 7 C d -1 173 -0.244200 10 C d -1 + 11 0.202785 1 C d -1 29 0.202785 2 C d -1 + 137 0.202785 8 C d -1 155 0.202785 9 C d -1 + + Vector 144 Occ=0.000000D+00 E= 1.323568D+00 Symmetry=b2g + MO Center= 1.6D-13, -3.9D-13, -2.8D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.617083 4 C pz 90 -0.617083 5 C pz + 185 -0.241431 11 H pz 190 0.241431 12 H pz + 210 -0.241431 16 H pz 215 0.241431 17 H pz + 54 -0.220177 3 C pz 108 0.220177 6 C pz + 126 0.220177 7 C pz 180 -0.220177 10 C pz + + Vector 145 Occ=0.000000D+00 E= 1.323762D+00 Symmetry=ag + MO Center= -2.3D-14, 5.6D-14, 1.7D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.952806 3 C px 97 -2.952806 6 C px + 115 -2.952806 7 C px 169 2.952806 10 C px + 61 -2.504574 4 C px 79 2.504574 5 C px + 51 2.076488 3 C s 105 2.076488 6 C s + 123 2.076488 7 C s 177 2.076488 10 C s + + Vector 146 Occ=0.000000D+00 E= 1.333199D+00 Symmetry=b3g + MO Center= 8.1D-14, -9.0D-14, -4.2D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.271295 1 C d 1 31 -0.271295 2 C d 1 + 139 -0.271295 8 C d 1 157 0.271295 9 C d 1 + 185 -0.217796 11 H pz 190 -0.217796 12 H pz + 210 0.217796 16 H pz 215 0.217796 17 H pz + 195 0.207823 13 H pz 200 0.207823 14 H pz + + Vector 147 Occ=0.000000D+00 E= 1.345301D+00 Symmetry=b2u + MO Center= 1.2D-12, -1.2D-14, 3.7D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.855271 3 C s 93 5.855271 6 C s + 111 -5.855271 7 C s 165 -5.855271 10 C s + 62 4.949441 4 C py 80 4.949441 5 C py + 43 4.784961 3 C px 97 -4.784961 6 C px + 115 4.784961 7 C px 169 -4.784961 10 C px + + Vector 148 Occ=0.000000D+00 E= 1.379631D+00 Symmetry=b1u + MO Center= 6.1D-14, -3.6D-13, 3.8D-18, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 -0.298212 13 H pz 200 -0.298212 14 H pz + 205 -0.298212 15 H pz 220 -0.298212 18 H pz + 67 0.277146 4 C d 1 85 -0.277146 5 C d 1 + 45 0.169528 3 C pz 99 0.169528 6 C pz + 117 0.169528 7 C pz 171 0.169528 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.384228D+00 Symmetry=au + MO Center= 2.7D-13, -1.7D-13, -4.0D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.257282 3 C d -1 65 -0.258308 4 C d -1 + 83 0.258308 5 C d -1 101 -0.257282 6 C d -1 + 119 -0.257282 7 C d -1 173 0.257282 10 C d -1 + 185 -0.232483 11 H pz 190 0.232483 12 H pz + 210 0.232483 16 H pz 215 -0.232483 17 H pz + + Vector 150 Occ=0.000000D+00 E= 1.407504D+00 Symmetry=b1g + MO Center= -5.9D-14, 2.2D-11, 3.5D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.702612 3 C py 107 -5.702612 6 C py + 125 -5.702612 7 C py 179 5.702612 10 C py + 62 -5.626181 4 C py 80 5.626181 5 C py + 16 -4.540713 1 C px 34 -4.540713 2 C px + 142 4.540713 8 C px 160 4.540713 9 C px + + Vector 151 Occ=0.000000D+00 E= 1.420374D+00 Symmetry=b3u + MO Center= 6.4D-13, -2.0D-11, 7.7D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 13.025615 4 C px 79 13.025615 5 C px + 15 10.555961 1 C s 33 -10.555961 2 C s + 69 10.557153 4 C s 87 -10.557153 5 C s + 141 10.555961 8 C s 159 -10.555961 9 C s + 39 6.788310 3 C s 93 -6.788310 6 C s + + Vector 152 Occ=0.000000D+00 E= 1.601378D+00 Symmetry=b3u + MO Center= 7.7D-13, -1.4D-12, -3.5D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 23.259170 4 C s 75 -23.259170 5 C s + 3 -12.858112 1 C s 21 12.858112 2 C s + 129 -12.858112 8 C s 147 12.858112 9 C s + 39 -10.129316 3 C s 93 10.129316 6 C s + 111 10.129316 7 C s 165 -10.129316 10 C s + + Vector 153 Occ=0.000000D+00 E= 1.658711D+00 Symmetry=b1g + MO Center= -1.8D-12, 1.0D-12, -1.3D-16, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 18.564108 3 C s 93 -18.564108 6 C s + 111 18.564108 7 C s 165 -18.564108 10 C s + 62 18.108383 4 C py 80 -18.108383 5 C py + 3 14.394037 1 C s 21 -14.394037 2 C s + 129 -14.394037 8 C s 147 14.394037 9 C s + + Vector 154 Occ=0.000000D+00 E= 1.709944D+00 Symmetry=ag + MO Center= 1.8D-14, -3.4D-14, 6.0D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.719452 4 C s 87 4.719452 5 C s + 51 -2.476490 3 C s 105 -2.476490 6 C s + 123 -2.476490 7 C s 177 -2.476490 10 C s + 70 -0.664290 4 C px 88 0.664290 5 C px + 52 -0.598809 3 C px 106 0.598809 6 C px + + Vector 155 Occ=0.000000D+00 E= 1.711184D+00 Symmetry=b2g + MO Center= -3.0D-15, -6.0D-14, 3.7D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.277229 4 C pz 81 -1.277229 5 C pz + 45 -0.857737 3 C pz 99 0.857737 6 C pz + 117 0.857737 7 C pz 171 -0.857737 10 C pz + 9 -0.711214 1 C pz 27 0.711214 2 C pz + 135 -0.711214 8 C pz 153 0.711214 9 C pz + + Vector 156 Occ=0.000000D+00 E= 1.720525D+00 Symmetry=b2u + MO Center= -6.2D-13, 5.3D-13, 2.1D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.212800 3 C s 105 1.212800 6 C s + 123 -1.212800 7 C s 177 -1.212800 10 C s + 44 -0.836578 3 C py 98 -0.836578 6 C py + 116 -0.836578 7 C py 170 -0.836578 10 C py + 15 -0.726332 1 C s 33 -0.726332 2 C s + + Vector 157 Occ=0.000000D+00 E= 1.751764D+00 Symmetry=ag + MO Center= -1.3D-14, -2.5D-13, 2.1D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.931785 4 C s 87 1.931785 5 C s + 51 -0.879093 3 C s 105 -0.879093 6 C s + 123 -0.879093 7 C s 177 -0.879093 10 C s + 3 -0.685401 1 C s 21 -0.685401 2 C s + 39 0.686993 3 C s 93 0.686993 6 C s + + Vector 158 Occ=0.000000D+00 E= 1.756331D+00 Symmetry=au + MO Center= 3.9D-14, 3.3D-13, 8.7D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.688392 1 C pz 27 -0.688392 2 C pz + 135 -0.688392 8 C pz 153 0.688392 9 C pz + 18 -0.463949 1 C pz 36 0.463949 2 C pz + 144 0.463949 8 C pz 162 -0.463949 9 C pz + 45 0.447159 3 C pz 99 -0.447159 6 C pz + + Vector 159 Occ=0.000000D+00 E= 1.779985D+00 Symmetry=b1u + MO Center= 1.8D-14, 9.7D-14, 1.4D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.471716 3 C pz 99 0.471716 6 C pz + 117 0.471716 7 C pz 171 0.471716 10 C pz + 63 -0.416064 4 C pz 81 -0.416064 5 C pz + 67 -0.388617 4 C d 1 85 0.388617 5 C d 1 + 195 -0.285595 13 H pz 200 -0.285595 14 H pz + + Vector 160 Occ=0.000000D+00 E= 1.818706D+00 Symmetry=b2g + MO Center= 1.8D-14, -2.5D-13, 7.2D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.674154 4 C pz 90 -0.674154 5 C pz + 63 -0.527369 4 C pz 81 0.527369 5 C pz + 9 -0.360266 1 C pz 27 0.360266 2 C pz + 135 -0.360266 8 C pz 153 0.360266 9 C pz + 47 0.353704 3 C d -1 101 -0.353704 6 C d -1 + + Vector 161 Occ=0.000000D+00 E= 1.819231D+00 Symmetry=b2u + MO Center= -2.6D-12, -7.0D-12, 3.6D-17, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.391776 3 C s 105 3.391776 6 C s + 123 -3.391776 7 C s 177 -3.391776 10 C s + 15 -1.959358 1 C s 33 -1.959358 2 C s + 141 1.959358 8 C s 159 1.959358 9 C s + 71 1.537631 4 C py 89 1.537631 5 C py + + Vector 162 Occ=0.000000D+00 E= 1.821479D+00 Symmetry=b1g + MO Center= 1.3D-12, 4.9D-13, 5.1D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.614421 4 C py 89 -5.614421 5 C py + 39 4.364281 3 C s 93 -4.364281 6 C s + 111 4.364281 7 C s 165 -4.364281 10 C s + 3 4.335666 1 C s 21 -4.335666 2 C s + 129 -4.335666 8 C s 147 4.335666 9 C s + + Vector 163 Occ=0.000000D+00 E= 1.829378D+00 Symmetry=ag + MO Center= -3.2D-14, 6.7D-12, 1.6D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.505272 4 C s 87 9.505272 5 C s + 51 -5.476691 3 C s 105 -5.476691 6 C s + 123 -5.476691 7 C s 177 -5.476691 10 C s + 70 -2.192785 4 C px 88 2.192785 5 C px + 57 1.555790 4 C s 75 1.555790 5 C s + + Vector 164 Occ=0.000000D+00 E= 1.835516D+00 Symmetry=b2u + MO Center= 2.6D-12, 1.1D-12, 3.8D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.682412 1 C s 33 2.682412 2 C s + 141 -2.682412 8 C s 159 -2.682412 9 C s + 51 -2.498418 3 C s 105 -2.498418 6 C s + 123 2.498418 7 C s 177 2.498418 10 C s + 39 2.136729 3 C s 93 2.136729 6 C s + + Vector 165 Occ=0.000000D+00 E= 1.838128D+00 Symmetry=b3g + MO Center= -5.4D-14, -9.8D-14, -4.4D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.404242 4 C d -1 83 0.404242 5 C d -1 + 45 0.368201 3 C pz 99 0.368201 6 C pz + 117 -0.368201 7 C pz 171 -0.368201 10 C pz + 195 -0.356031 13 H pz 200 -0.356031 14 H pz + 205 0.356031 15 H pz 220 0.356031 18 H pz + + Vector 166 Occ=0.000000D+00 E= 1.860645D+00 Symmetry=ag + MO Center= 2.7D-14, -1.1D-12, -4.9D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.713738 3 C s 105 2.713738 6 C s + 123 2.713738 7 C s 177 2.713738 10 C s + 15 -2.365687 1 C s 33 -2.365687 2 C s + 141 -2.365687 8 C s 159 -2.365687 9 C s + 44 0.858748 3 C py 98 0.858748 6 C py + + Vector 167 Occ=0.000000D+00 E= 1.876819D+00 Symmetry=b1g + MO Center= -1.3D-12, -1.0D-10, -1.4D-16, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.093096 3 C s 93 -6.093096 6 C s + 111 6.093096 7 C s 165 -6.093096 10 C s + 62 5.687931 4 C py 80 -5.687931 5 C py + 71 4.545595 4 C py 89 -4.545595 5 C py + 15 -2.180764 1 C s 33 2.180764 2 C s + + Vector 168 Occ=0.000000D+00 E= 1.879847D+00 Symmetry=b3u + MO Center= -2.5D-12, 1.0D-10, 2.8D-17, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 8.906890 4 C px 88 8.906890 5 C px + 15 5.673043 1 C s 33 -5.673043 2 C s + 141 5.673043 8 C s 159 -5.673043 9 C s + 69 4.895743 4 C s 87 -4.895743 5 C s + 57 -4.230319 4 C s 75 4.230319 5 C s + + Vector 169 Occ=0.000000D+00 E= 1.883941D+00 Symmetry=b3u + MO Center= -6.6D-13, -1.4D-12, -1.4D-17, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.154088 1 C s 33 -2.154088 2 C s + 141 2.154088 8 C s 159 -2.154088 9 C s + 51 -1.655133 3 C s 105 1.655133 6 C s + 123 1.655133 7 C s 177 -1.655133 10 C s + 16 -1.278773 1 C px 34 -1.278773 2 C px + + Vector 170 Occ=0.000000D+00 E= 1.895549D+00 Symmetry=b2u + MO Center= 7.9D-13, -2.9D-15, 2.1D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.778753 1 C s 21 2.778753 2 C s + 129 -2.778753 8 C s 147 -2.778753 9 C s + 39 -2.164473 3 C s 93 -2.164473 6 C s + 111 2.164473 7 C s 165 2.164473 10 C s + 44 1.733147 3 C py 98 1.733147 6 C py + + Vector 171 Occ=0.000000D+00 E= 1.973543D+00 Symmetry=au + MO Center= -6.6D-13, 5.7D-14, -4.6D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.363355 13 H pz 200 -0.363355 14 H pz + 205 0.363355 15 H pz 220 -0.363355 18 H pz + 49 -0.265483 3 C d 1 103 -0.265483 6 C d 1 + 121 0.265483 7 C d 1 175 0.265483 10 C d 1 + 65 -0.257451 4 C d -1 83 0.257451 5 C d -1 + + Vector 172 Occ=0.000000D+00 E= 1.984464D+00 Symmetry=b3g + MO Center= 6.5D-13, 1.4D-11, 3.4D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.407685 11 H pz 190 0.407685 12 H pz + 210 -0.407685 16 H pz 215 -0.407685 17 H pz + 11 0.270323 1 C d -1 29 0.270323 2 C d -1 + 137 0.270323 8 C d -1 155 0.270323 9 C d -1 + 13 0.219843 1 C d 1 31 -0.219843 2 C d 1 + + Vector 173 Occ=0.000000D+00 E= 1.986887D+00 Symmetry=b1u + MO Center= -1.3D-13, -1.4D-11, -2.8D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.395645 11 H pz 190 0.395645 12 H pz + 210 0.395645 16 H pz 215 0.395645 17 H pz + 11 0.288873 1 C d -1 29 0.288873 2 C d -1 + 137 -0.288873 8 C d -1 155 -0.288873 9 C d -1 + 195 0.225907 13 H pz 200 0.225907 14 H pz + + Vector 174 Occ=0.000000D+00 E= 1.992148D+00 Symmetry=ag + MO Center= 1.3D-12, -1.2D-13, 3.2D-17, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.579885 4 C s 75 4.579885 5 C s + 69 -2.795843 4 C s 87 -2.795843 5 C s + 61 -2.587205 4 C px 79 2.587205 5 C px + 44 -2.186666 3 C py 98 -2.186666 6 C py + 116 2.186666 7 C py 170 2.186666 10 C py + + Vector 175 Occ=0.000000D+00 E= 1.998851D+00 Symmetry=b3u + MO Center= -7.2D-14, 1.3D-12, -7.4D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.542110 4 C s 87 -7.542110 5 C s + 15 7.483955 1 C s 33 -7.483955 2 C s + 141 7.483955 8 C s 159 -7.483955 9 C s + 57 -3.214797 4 C s 75 3.214797 5 C s + 53 -2.867937 3 C py 107 2.867937 6 C py + + Vector 176 Occ=0.000000D+00 E= 2.058008D+00 Symmetry=ag + MO Center= 2.6D-12, 5.8D-12, 2.1D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.805513 4 C s 87 9.805513 5 C s + 51 -8.044012 3 C s 105 -8.044012 6 C s + 123 -8.044012 7 C s 177 -8.044012 10 C s + 15 3.136913 1 C s 33 3.136913 2 C s + 141 3.136913 8 C s 159 3.136913 9 C s + + Vector 177 Occ=0.000000D+00 E= 2.078769D+00 Symmetry=b2g + MO Center= -1.1D-14, -6.0D-14, 8.3D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.930569 4 C pz 90 -0.930569 5 C pz + 49 -0.387211 3 C d 1 103 -0.387211 6 C d 1 + 121 -0.387211 7 C d 1 175 -0.387211 10 C d 1 + 195 0.351772 13 H pz 200 -0.351772 14 H pz + 205 -0.351772 15 H pz 220 0.351772 18 H pz + + Vector 178 Occ=0.000000D+00 E= 2.113943D+00 Symmetry=b2u + MO Center= -5.4D-12, -6.1D-12, 1.8D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.834148 3 C s 105 10.834148 6 C s + 123 -10.834148 7 C s 177 -10.834148 10 C s + 15 -5.607066 1 C s 33 -5.607066 2 C s + 141 5.607066 8 C s 159 5.607066 9 C s + 71 4.394841 4 C py 89 4.394841 5 C py + + Vector 179 Occ=0.000000D+00 E= 2.149590D+00 Symmetry=b1g + MO Center= 4.5D-12, 3.8D-13, -1.1D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.984007 4 C py 80 -5.984007 5 C py + 71 4.836199 4 C py 89 -4.836199 5 C py + 44 3.437057 3 C py 51 3.447585 3 C s + 98 -3.437057 6 C py 105 -3.447585 6 C s + 116 -3.437057 7 C py 123 3.447585 7 C s + + Vector 180 Occ=0.000000D+00 E= 2.177769D+00 Symmetry=b3u + MO Center= -1.1D-12, 3.6D-13, -6.4D-18, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.500197 4 C px 88 16.500197 5 C px + 53 9.036899 3 C py 107 -9.036899 6 C py + 125 9.036899 7 C py 179 -9.036899 10 C py + 16 -8.605319 1 C px 34 -8.605319 2 C px + 142 -8.605319 8 C px 160 -8.605319 9 C px + + Vector 181 Occ=0.000000D+00 E= 2.187199D+00 Symmetry=b1g + MO Center= 1.1D-12, -1.5D-13, 5.0D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.933714 3 C py 107 -5.933714 6 C py + 125 -5.933714 7 C py 179 5.933714 10 C py + 16 -4.358401 1 C px 34 -4.358401 2 C px + 142 4.358401 8 C px 160 4.358401 9 C px + 17 -2.256743 1 C py 35 2.256743 2 C py + + Vector 182 Occ=0.000000D+00 E= 2.188243D+00 Symmetry=b2u + MO Center= 1.7D-13, -3.6D-13, 9.6D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.622421 3 C s 105 5.622421 6 C s + 123 -5.622421 7 C s 177 -5.622421 10 C s + 15 -3.578126 1 C s 33 -3.578126 2 C s + 141 3.578126 8 C s 159 3.578126 9 C s + 52 2.378819 3 C px 106 -2.378819 6 C px + + Vector 183 Occ=0.000000D+00 E= 2.203016D+00 Symmetry=b1u + MO Center= 9.1D-14, 7.3D-14, 5.4D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.351479 3 C d 1 103 0.351479 6 C d 1 + 121 0.351479 7 C d 1 175 -0.351479 10 C d 1 + 47 0.324468 3 C d -1 101 0.324468 6 C d -1 + 119 -0.324468 7 C d -1 173 -0.324468 10 C d -1 + 195 0.251671 13 H pz 200 0.251671 14 H pz + + Vector 184 Occ=0.000000D+00 E= 2.203163D+00 Symmetry=ag + MO Center= -1.0D-13, 3.0D-13, -5.4D-15, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.274350 4 C s 75 4.274350 5 C s + 3 -1.790419 1 C s 21 -1.790419 2 C s + 44 -1.795234 3 C py 98 -1.795234 6 C py + 116 1.795234 7 C py 129 -1.790419 8 C s + 147 -1.790419 9 C s 170 1.795234 10 C py + + Vector 185 Occ=0.000000D+00 E= 2.204827D+00 Symmetry=b3u + MO Center= -1.4D-13, -2.6D-13, 1.0D-16, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.838114 4 C s 75 -2.838114 5 C s + 61 2.493808 4 C px 79 2.493808 5 C px + 3 -2.193318 1 C s 21 2.193318 2 C s + 129 -2.193318 8 C s 147 2.193318 9 C s + 69 -2.137584 4 C s 87 2.137584 5 C s + + Vector 186 Occ=0.000000D+00 E= 2.262726D+00 Symmetry=b1g + MO Center= -4.7D-14, -8.5D-14, 2.0D-17, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 12.197731 4 C py 89 -12.197731 5 C py + 53 8.348824 3 C py 107 -8.348824 6 C py + 125 -8.348824 7 C py 179 8.348824 10 C py + 16 -7.307126 1 C px 34 -7.307126 2 C px + 142 7.307126 8 C px 160 7.307126 9 C px + + Vector 187 Occ=0.000000D+00 E= 2.269076D+00 Symmetry=b2u + MO Center= 9.1D-14, 4.8D-13, 1.7D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.718382 3 C s 105 2.718382 6 C s + 123 -2.718382 7 C s 177 -2.718382 10 C s + 62 2.209150 4 C py 80 2.209150 5 C py + 3 2.170384 1 C s 21 2.170384 2 C s + 129 -2.170384 8 C s 147 -2.170384 9 C s + + Vector 188 Occ=0.000000D+00 E= 2.277563D+00 Symmetry=b2g + MO Center= -1.6D-14, 1.6D-13, -1.1D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.647523 4 C d 1 85 0.647523 5 C d 1 + 72 0.549603 4 C pz 90 -0.549603 5 C pz + 13 0.288199 1 C d 1 31 0.288199 2 C d 1 + 139 0.288199 8 C d 1 157 0.288199 9 C d 1 + 11 -0.244948 1 C d -1 29 0.244948 2 C d -1 + + Vector 189 Occ=0.000000D+00 E= 2.319433D+00 Symmetry=b3g + MO Center= 6.1D-14, 4.7D-13, -6.5D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.442547 3 C d -1 101 0.442547 6 C d -1 + 119 0.442547 7 C d -1 173 0.442547 10 C d -1 + 11 0.334315 1 C d -1 29 0.334315 2 C d -1 + 137 0.334315 8 C d -1 155 0.334315 9 C d -1 + 65 0.265127 4 C d -1 83 0.265127 5 C d -1 + + Vector 190 Occ=0.000000D+00 E= 2.321077D+00 Symmetry=au + MO Center= -1.2D-13, -3.0D-14, 3.9D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.470230 1 C d 1 31 0.470230 2 C d 1 + 139 -0.470230 8 C d 1 157 -0.470230 9 C d 1 + 65 -0.394639 4 C d -1 83 0.394639 5 C d -1 + 185 0.194963 11 H pz 190 -0.194963 12 H pz + 210 -0.194963 16 H pz 215 0.194963 17 H pz + + Vector 191 Occ=0.000000D+00 E= 2.385063D+00 Symmetry=b3u + MO Center= 1.0D-12, 6.6D-12, 6.8D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.640660 4 C s 87 -7.640660 5 C s + 15 7.345278 1 C s 33 -7.345278 2 C s + 141 7.345278 8 C s 159 -7.345278 9 C s + 61 6.909439 4 C px 79 6.909439 5 C px + 39 3.720568 3 C s 93 -3.720568 6 C s + + Vector 192 Occ=0.000000D+00 E= 2.392617D+00 Symmetry=b1u + MO Center= -5.5D-14, -3.2D-13, 5.1D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.375820 3 C d -1 101 0.375820 6 C d -1 + 119 -0.375820 7 C d -1 173 -0.375820 10 C d -1 + 11 0.348261 1 C d -1 29 0.348261 2 C d -1 + 137 -0.348261 8 C d -1 155 -0.348261 9 C d -1 + 49 0.297549 3 C d 1 103 -0.297549 6 C d 1 + + Vector 193 Occ=0.000000D+00 E= 2.412742D+00 Symmetry=b1g + MO Center= 1.5D-13, -6.1D-12, -2.2D-18, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.535024 3 C py 107 -2.535024 6 C py + 125 -2.535024 7 C py 179 2.535024 10 C py + 71 2.061392 4 C py 89 -2.061392 5 C py + 16 -1.394998 1 C px 34 -1.394998 2 C px + 142 1.394998 8 C px 160 1.394998 9 C px + + Vector 194 Occ=0.000000D+00 E= 2.424540D+00 Symmetry=ag + MO Center= -4.0D-13, -7.5D-14, -3.9D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.284101 4 C s 87 -4.284101 5 C s + 51 3.913382 3 C s 105 3.913382 6 C s + 123 3.913382 7 C s 177 3.913382 10 C s + 57 -2.560940 4 C s 75 -2.560940 5 C s + 15 -1.768728 1 C s 33 -1.768728 2 C s + + Vector 195 Occ=0.000000D+00 E= 2.426937D+00 Symmetry=b3g + MO Center= -5.9D-14, -2.5D-13, -1.9D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.454363 4 C d -1 83 -0.454363 5 C d -1 + 49 0.438022 3 C d 1 103 -0.438022 6 C d 1 + 121 0.438022 7 C d 1 175 -0.438022 10 C d 1 + 195 -0.231156 13 H pz 200 -0.231156 14 H pz + 205 0.231156 15 H pz 220 0.231156 18 H pz + + Vector 196 Occ=0.000000D+00 E= 2.478857D+00 Symmetry=b2g + MO Center= 6.7D-14, 1.8D-13, -1.1D-16, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.427609 1 C d 1 31 0.427609 2 C d 1 + 139 0.427609 8 C d 1 157 0.427609 9 C d 1 + 72 0.418274 4 C pz 90 -0.418274 5 C pz + 11 0.309317 1 C d -1 29 -0.309317 2 C d -1 + 137 -0.309317 8 C d -1 155 0.309317 9 C d -1 + + Vector 197 Occ=0.000000D+00 E= 2.531203D+00 Symmetry=au + MO Center= 1.2D-13, -5.2D-14, 1.2D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.468184 1 C d -1 29 -0.468184 2 C d -1 + 137 0.468184 8 C d -1 155 -0.468184 9 C d -1 + 49 -0.301129 3 C d 1 103 -0.301129 6 C d 1 + 121 0.301129 7 C d 1 175 0.301129 10 C d 1 + 47 -0.261163 3 C d -1 101 0.261163 6 C d -1 + + Vector 198 Occ=0.000000D+00 E= 2.573887D+00 Symmetry=b3u + MO Center= -7.3D-14, 6.0D-14, 8.1D-18, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 7.955404 4 C s 75 -7.955404 5 C s + 15 -5.672026 1 C s 33 5.672026 2 C s + 141 -5.672026 8 C s 159 5.672026 9 C s + 69 -4.602349 4 C s 87 4.602349 5 C s + 61 3.586321 4 C px 79 3.586321 5 C px + + Vector 199 Occ=0.000000D+00 E= 2.630900D+00 Symmetry=b2u + MO Center= -2.0D-15, 1.4D-15, 7.1D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 3.458674 3 C s 93 3.458674 6 C s + 111 -3.458674 7 C s 165 -3.458674 10 C s + 51 -2.189603 3 C s 105 -2.189603 6 C s + 123 2.189603 7 C s 177 2.189603 10 C s + 62 1.965550 4 C py 80 1.965550 5 C py + + Vector 200 Occ=0.000000D+00 E= 2.643146D+00 Symmetry=b1g + MO Center= 2.5D-14, 2.3D-13, 2.4D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.218398 1 C s 21 -3.218398 2 C s + 129 -3.218398 8 C s 147 3.218398 9 C s + 71 1.894149 4 C py 89 -1.894149 5 C py + 15 -1.882399 1 C s 33 1.882399 2 C s + 141 1.882399 8 C s 159 -1.882399 9 C s + + Vector 201 Occ=0.000000D+00 E= 2.654232D+00 Symmetry=au + MO Center= 4.5D-14, 1.9D-14, 2.9D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.521808 4 C d -1 83 -0.521808 5 C d -1 + 13 0.346140 1 C d 1 31 0.346140 2 C d 1 + 139 -0.346140 8 C d 1 157 -0.346140 9 C d 1 + 47 0.322261 3 C d -1 101 -0.322261 6 C d -1 + 119 -0.322261 7 C d -1 173 0.322261 10 C d -1 + + Vector 202 Occ=0.000000D+00 E= 2.677571D+00 Symmetry=ag + MO Center= -4.5D-14, -3.6D-14, 6.1D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.913200 4 C s 75 3.913200 5 C s + 39 -3.337395 3 C s 93 -3.337395 6 C s + 111 -3.337395 7 C s 165 -3.337395 10 C s + 51 1.633286 3 C s 105 1.633286 6 C s + 123 1.633286 7 C s 177 1.633286 10 C s + + Vector 203 Occ=0.000000D+00 E= 2.690355D+00 Symmetry=b2g + MO Center= 5.9D-14, -3.3D-13, -3.0D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.515560 4 C d 1 85 0.515560 5 C d 1 + 47 -0.381268 3 C d -1 101 0.381268 6 C d -1 + 119 -0.381268 7 C d -1 173 0.381268 10 C d -1 + 11 0.291870 1 C d -1 29 -0.291870 2 C d -1 + 137 -0.291870 8 C d -1 155 0.291870 9 C d -1 + + Vector 204 Occ=0.000000D+00 E= 2.758827D+00 Symmetry=b2u + MO Center= 2.5D-14, -2.9D-14, -1.9D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.404419 3 C s 105 3.404419 6 C s + 123 -3.404419 7 C s 177 -3.404419 10 C s + 71 1.265150 4 C py 89 1.265150 5 C py + 52 1.185530 3 C px 106 -1.185530 6 C px + 124 1.185530 7 C px 178 -1.185530 10 C px + + Vector 205 Occ=0.000000D+00 E= 2.787362D+00 Symmetry=ag + MO Center= 5.7D-13, 1.8D-12, -5.5D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.665161 4 C s 87 1.665161 5 C s + 51 -1.294692 3 C s 105 -1.294692 6 C s + 123 -1.294692 7 C s 177 -1.294692 10 C s + 3 -0.800030 1 C s 21 -0.800030 2 C s + 129 -0.800030 8 C s 147 -0.800030 9 C s + + Vector 206 Occ=0.000000D+00 E= 2.803693D+00 Symmetry=b2u + MO Center= -8.1D-14, -1.8D-12, -8.6D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.540214 4 C py 89 1.540214 5 C py + 15 1.109447 1 C s 33 1.109447 2 C s + 141 -1.109447 8 C s 159 -1.109447 9 C s + 182 0.815446 11 H s 187 0.815446 12 H s + 207 -0.815446 16 H s 212 -0.815446 17 H s + + Vector 207 Occ=0.000000D+00 E= 2.814581D+00 Symmetry=b3u + MO Center= -6.5D-13, -2.7D-13, -1.4D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.833357 4 C px 79 2.833357 5 C px + 15 -1.592955 1 C s 33 1.592955 2 C s + 141 -1.592955 8 C s 159 1.592955 9 C s + 3 1.325232 1 C s 21 -1.325232 2 C s + 129 1.325232 8 C s 147 -1.325232 9 C s + + Vector 208 Occ=0.000000D+00 E= 2.829295D+00 Symmetry=b1g + MO Center= -6.4D-14, -1.1D-13, 1.1D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.374314 3 C py 107 -4.374314 6 C py + 125 -4.374314 7 C py 179 4.374314 10 C py + 16 -3.510143 1 C px 34 -3.510143 2 C px + 142 3.510143 8 C px 160 3.510143 9 C px + 71 3.460700 4 C py 89 -3.460700 5 C py + + Vector 209 Occ=0.000000D+00 E= 2.912565D+00 Symmetry=b3u + MO Center= -1.8D-14, -1.4D-13, 3.0D-17, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.053113 4 C s 75 -6.053113 5 C s + 39 -4.577613 3 C s 93 4.577613 6 C s + 111 4.577613 7 C s 165 -4.577613 10 C s + 3 -4.041295 1 C s 21 4.041295 2 C s + 129 -4.041295 8 C s 147 4.041295 9 C s + + Vector 210 Occ=0.000000D+00 E= 2.923441D+00 Symmetry=ag + MO Center= 1.0D-13, -2.9D-13, -5.4D-19, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.766452 1 C s 33 1.766452 2 C s + 141 1.766452 8 C s 159 1.766452 9 C s + 51 -1.377422 3 C s 105 -1.377422 6 C s + 123 -1.377422 7 C s 177 -1.377422 10 C s + 70 0.773154 4 C px 88 -0.773154 5 C px + + Vector 211 Occ=0.000000D+00 E= 2.947099D+00 Symmetry=b3u + MO Center= -1.7D-16, -3.6D-14, 6.4D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.601482 1 C s 33 -4.601482 2 C s + 141 4.601482 8 C s 159 -4.601482 9 C s + 61 4.494894 4 C px 79 4.494894 5 C px + 69 3.568747 4 C s 87 -3.568747 5 C s + 57 3.334745 4 C s 75 -3.334745 5 C s + + Vector 212 Occ=0.000000D+00 E= 3.014534D+00 Symmetry=b1g + MO Center= -5.9D-15, 3.8D-14, 2.0D-19, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 2.293771 4 C py 80 -2.293771 5 C py + 53 -2.050308 3 C py 107 2.050308 6 C py + 125 2.050308 7 C py 179 -2.050308 10 C py + 39 1.728298 3 C s 93 -1.728298 6 C s + 111 1.728298 7 C s 165 -1.728298 10 C s + + Vector 213 Occ=0.000000D+00 E= 3.103317D+00 Symmetry=b1g + MO Center= -2.1D-13, 1.8D-13, 5.0D-18, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.218122 1 C px 34 1.218122 2 C px + 142 -1.218122 8 C px 160 -1.218122 9 C px + 53 -1.193159 3 C py 107 1.193159 6 C py + 125 1.193159 7 C py 179 -1.193159 10 C py + 62 -0.911426 4 C py 80 0.911426 5 C py + + Vector 214 Occ=0.000000D+00 E= 3.147482D+00 Symmetry=b2u + MO Center= 7.1D-14, 4.7D-12, -3.1D-19, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 4.007826 3 C s 105 4.007826 6 C s + 123 -4.007826 7 C s 177 -4.007826 10 C s + 15 -2.393681 1 C s 33 -2.393681 2 C s + 141 2.393681 8 C s 159 2.393681 9 C s + 52 1.535256 3 C px 106 -1.535256 6 C px + + Vector 215 Occ=0.000000D+00 E= 3.168959D+00 Symmetry=ag + MO Center= -3.8D-14, -4.4D-12, -8.4D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.551540 4 C s 87 -2.551540 5 C s + 51 2.480937 3 C s 105 2.480937 6 C s + 123 2.480937 7 C s 177 2.480937 10 C s + 15 -1.207990 1 C s 33 -1.207990 2 C s + 141 -1.207990 8 C s 159 -1.207990 9 C s + + Vector 216 Occ=0.000000D+00 E= 3.265098D+00 Symmetry=b3u + MO Center= 3.4D-14, -1.2D-13, -3.0D-18, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.590908 1 C s 33 -2.590908 2 C s + 141 2.590908 8 C s 159 -2.590908 9 C s + 69 2.358375 4 C s 87 -2.358375 5 C s + 61 -1.551963 4 C px 79 -1.551963 5 C px + 57 -1.156887 4 C s 75 1.156887 5 C s + + Vector 217 Occ=0.000000D+00 E= 3.550130D+00 Symmetry=b3u + MO Center= 2.6D-14, -1.3D-13, 1.5D-18, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -2.419162 4 C s 75 2.419162 5 C s + 15 2.392030 1 C s 33 -2.392030 2 C s + 141 2.392030 8 C s 159 -2.392030 9 C s + 69 2.360085 4 C s 87 -2.360085 5 C s + 3 1.359197 1 C s 21 -1.359197 2 C s + + Vector 218 Occ=0.000000D+00 E= 3.669036D+00 Symmetry=b1g + MO Center= 8.1D-14, -1.1D-15, 5.1D-19, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.150554 3 C s 93 -2.150554 6 C s + 111 2.150554 7 C s 165 -2.150554 10 C s + 3 1.961224 1 C s 21 -1.961224 2 C s + 129 -1.961224 8 C s 147 1.961224 9 C s + 62 1.861344 4 C py 80 -1.861344 5 C py + + + center of mass + -------------- + x = 0.00000000 y = -0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 1471.137639004268 0.000000000000 0.000000000000 + 0.000000000000 579.910694583715 0.000000000000 + 0.000000000000 0.000000000000 2051.048333587983 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 + + 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 -38.491559 -191.756866 -191.756866 345.022173 + 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 -38.255730 -432.962018 -432.962018 827.668306 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -48.341100 -24.170550 -24.170550 0.000000 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + 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. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + 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 50 iters 50 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 + + + + NWChem DFT Gradient Module + -------------------------- + + + naphthalene in ma-SVP basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.342922 -4.603455 0.000000 0.002080 -0.002869 0.000000 + 2 C -1.342922 -4.603455 0.000000 -0.002080 -0.002869 0.000000 + 3 C -2.652929 -2.357731 0.000000 -0.003209 -0.000623 0.000000 + 4 C -1.348598 0.000000 0.000000 -0.000038 0.000000 0.000000 + 5 C 1.348598 0.000000 0.000000 0.000038 0.000000 -0.000000 + 6 C 2.652929 -2.357731 0.000000 0.003209 -0.000623 0.000000 + 7 C 2.652929 2.357731 0.000000 0.003209 0.000623 0.000000 + 8 C 1.342922 4.603455 0.000000 0.002080 0.002869 0.000000 + 9 C -1.342922 4.603455 0.000000 -0.002080 0.002869 0.000000 + 10 C -2.652929 2.357731 0.000000 -0.003209 0.000623 0.000000 + 11 H 2.354457 -6.396010 0.000000 -0.000851 0.000700 0.000000 + 12 H -2.354457 -6.396010 0.000000 0.000851 0.000700 0.000000 + 13 H -4.712440 -2.346055 0.000000 0.001314 0.000165 0.000000 + 14 H 4.712440 -2.346055 0.000000 -0.001314 0.000165 0.000000 + 15 H 4.712440 2.346055 0.000000 -0.001314 -0.000165 0.000000 + 16 H 2.354457 6.396010 0.000000 -0.000851 -0.000700 0.000000 + 17 H -2.354457 6.396010 0.000000 0.000851 -0.000700 0.000000 + 18 H -4.712440 2.346055 0.000000 0.001314 -0.000165 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 1.73 | + ---------------------------------------- + | WALL | 0.00 | 1.73 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -385.44524119 -5.7D-04 0.00277 0.00091 0.01320 0.03208 20.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.42129 0.00216 + 2 Stretch 1 6 1.37580 0.00234 + 3 Stretch 1 11 1.08919 -0.00103 + 4 Stretch 2 3 1.37580 0.00234 + 5 Stretch 2 12 1.08919 -0.00103 + 6 Stretch 3 4 1.42585 0.00277 + 7 Stretch 3 13 1.08986 -0.00131 + 8 Stretch 4 5 1.42729 0.00198 + 9 Stretch 4 10 1.42585 0.00277 + 10 Stretch 5 6 1.42585 0.00277 + 11 Stretch 5 7 1.42585 0.00277 + 12 Stretch 6 14 1.08986 -0.00131 + 13 Stretch 7 8 1.37580 0.00234 + 14 Stretch 7 15 1.08986 -0.00131 + 15 Stretch 8 9 1.42129 0.00216 + 16 Stretch 8 16 1.08919 -0.00103 + 17 Stretch 9 10 1.37580 0.00234 + 18 Stretch 9 17 1.08919 -0.00103 + 19 Stretch 10 18 1.08986 -0.00131 + 20 Bend 1 2 3 120.25648 -0.00004 + 21 Bend 1 2 12 119.43595 -0.00019 + 22 Bend 1 6 5 120.79151 0.00014 + 23 Bend 1 6 14 120.58130 0.00002 + 24 Bend 2 1 6 120.25648 -0.00004 + 25 Bend 2 1 11 119.43595 -0.00019 + 26 Bend 2 3 4 120.79151 0.00014 + 27 Bend 2 3 13 120.58130 0.00002 + 28 Bend 3 2 12 120.30757 0.00024 + 29 Bend 3 4 5 118.95201 -0.00010 + 30 Bend 3 4 10 122.09599 0.00020 + 31 Bend 4 3 13 118.62719 -0.00017 + 32 Bend 4 5 6 118.95201 -0.00010 + 33 Bend 4 5 7 118.95201 -0.00010 + 34 Bend 4 10 9 120.79151 0.00014 + 35 Bend 4 10 18 118.62719 -0.00017 + 36 Bend 5 4 10 118.95201 -0.00010 + 37 Bend 5 6 14 118.62719 -0.00017 + 38 Bend 5 7 8 120.79151 0.00014 + 39 Bend 5 7 15 118.62719 -0.00017 + 40 Bend 6 1 11 120.30757 0.00024 + 41 Bend 6 5 7 122.09599 0.00020 + 42 Bend 7 8 9 120.25648 -0.00004 + 43 Bend 7 8 16 120.30757 0.00024 + 44 Bend 8 7 15 120.58130 0.00002 + 45 Bend 8 9 10 120.25648 -0.00004 + 46 Bend 8 9 17 119.43595 -0.00019 + 47 Bend 9 8 16 119.43595 -0.00019 + 48 Bend 9 10 18 120.58130 0.00002 + 49 Bend 10 9 17 120.30757 0.00024 + 50 Torsion 1 2 3 4 0.00000 0.00000 + 51 Torsion 1 2 3 13 180.00000 0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 -0.00000 + 59 Torsion 3 2 1 11 180.00000 -0.00000 + 60 Torsion 3 4 5 6 0.00000 -0.00000 + 61 Torsion 3 4 5 7 180.00000 -0.00000 + 62 Torsion 3 4 10 9 180.00000 0.00000 + 63 Torsion 3 4 10 18 0.00000 -0.00000 + 64 Torsion 4 3 2 12 180.00000 -0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 -0.00000 + 67 Torsion 4 5 7 15 180.00000 -0.00000 + 68 Torsion 4 10 9 8 0.00000 -0.00000 + 69 Torsion 4 10 9 17 180.00000 -0.00000 + 70 Torsion 5 4 3 13 180.00000 0.00000 + 71 Torsion 5 4 10 9 0.00000 0.00000 + 72 Torsion 5 4 10 18 180.00000 -0.00000 + 73 Torsion 5 6 1 11 180.00000 0.00000 + 74 Torsion 5 7 8 9 0.00000 0.00000 + 75 Torsion 5 7 8 16 180.00000 0.00000 + 76 Torsion 6 1 2 12 180.00000 -0.00000 + 77 Torsion 6 5 4 10 180.00000 -0.00000 + 78 Torsion 6 5 7 8 180.00000 -0.00000 + 79 Torsion 6 5 7 15 0.00000 0.00000 + 80 Torsion 7 5 4 10 -0.00000 -0.00000 + 81 Torsion 7 5 6 14 0.00000 0.00000 + 82 Torsion 7 8 9 10 0.00000 0.00000 + 83 Torsion 7 8 9 17 180.00000 0.00000 + 84 Torsion 8 9 10 18 180.00000 0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 0.00000 + 88 Torsion 11 1 2 12 0.00000 -0.00000 + 89 Torsion 11 1 6 14 0.00000 -0.00000 + 90 Torsion 12 2 3 13 0.00000 -0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + 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. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + 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 50 iters 50 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 + + + WARNING : Found 2 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 2.40913E-06 + Largest S eigenvalue : 3.84584E-06 + + + !! The overlap matrix has 2 vectors deemed linearly dependent with + eigenvalues: + 2.41D-06 3.85D-06 + + + Loading old vectors from job with title : + +naphthalene in ma-SVP basis set + + + 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 ag 2 b3u 3 b2u 4 ag 5 b1g + 6 b3u 7 b2u 8 ag 9 b1g 10 b3u + 11 ag 12 b2u 13 b3u 14 ag 15 b1g + 16 b2u 17 b3u 18 ag 19 b2u 20 b1g + 21 ag 22 b3u 23 ag 24 b1g 25 b2u + 26 b3u 27 b1u 28 b2u 29 b1g 30 b3g + 31 ag 32 b2g 33 b1u 34 au 35 b3g + 36 b2g 37 ag 38 b2u 39 b3u 40 b1u + 41 b1g 42 ag 43 ag 44 b3u + + Time after variat. SCF: 21.1 + Time prior to 1st pass: 21.1 + + Grid_pts file = ./dft_napht_masvp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 242 + Stack Space remaining (MW): 26.21 26212740 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -385.4453063818 -8.43D+02 3.25D-04 1.70D-04 22.0 + d= 0,ls=0.0,diis 2 -385.4453218081 -1.54D-05 4.38D-05 1.91D-05 22.9 + d= 0,ls=0.0,diis 3 -385.4453230606 -1.25D-06 2.83D-05 9.78D-06 23.8 + d= 0,ls=0.0,diis 4 -385.4453243453 -1.28D-06 5.70D-06 5.84D-07 24.7 + d= 0,ls=0.0,diis 5 -385.4453244203 -7.50D-08 1.50D-06 2.79D-08 25.5 + + + Total DFT energy = -385.445324420253 + One electron energy = -1424.218112731250 + Coulomb energy = 638.415877833043 + Exchange-Corr. energy = -56.941455837474 + Nuclear repulsion energy = 457.298366315428 + + Numeric. integr. density = 67.999983896221 + + Total iterative time = 4.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 1.0 1.0 + b1g 6.0 6.0 + b1u 2.0 2.0 + b2g 1.0 1.0 + b2u 7.0 7.0 + b3g 1.0 1.0 + b3u 7.0 7.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.056961D+01 Symmetry=ag + MO Center= 2.8D-12, 1.8D-15, 2.1D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697887 4 C s 73 0.697887 5 C s + 69 -0.120634 4 C s 87 -0.120634 5 C s + 51 0.059295 3 C s 105 0.059295 6 C s + 123 0.059295 7 C s 177 0.059295 10 C s + 37 0.035173 3 C s 91 0.035173 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.056901D+01 Symmetry=b3u + MO Center= -2.8D-12, -1.1D-18, -3.0D-33, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697165 4 C s 73 -0.697165 5 C s + 70 -0.056705 4 C px 88 -0.056705 5 C px + 37 0.039280 3 C s 91 -0.039280 6 C s + 109 -0.039280 7 C s 163 0.039280 10 C s + 56 0.032402 4 C s 74 -0.032402 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.056416D+01 Symmetry=b2u + MO Center= 2.2D-11, -1.2D-10, 1.7D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.401949 3 C s 91 0.401949 6 C s + 109 -0.401949 7 C s 163 -0.401949 10 C s + 1 0.288406 1 C s 19 0.288406 2 C s + 127 -0.288406 8 C s 145 -0.288406 9 C s + 51 -0.064359 3 C s 105 -0.064359 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.056411D+01 Symmetry=ag + MO Center= -1.2D-16, 1.2D-10, -2.6D-28, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.398317 3 C s 91 0.398317 6 C s + 109 0.398317 7 C s 163 0.398317 10 C s + 1 0.292036 1 C s 19 0.292036 2 C s + 127 0.292036 8 C s 145 0.292036 9 C s + 69 -0.085763 4 C s 87 -0.085763 5 C s + + Vector 5 Occ=2.000000D+00 E=-1.056406D+01 Symmetry=b1g + MO Center= -2.2D-11, 4.1D-16, 4.9D-29, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.463147 3 C s 91 -0.463147 6 C s + 109 0.463147 7 C s 163 -0.463147 10 C s + 1 -0.173521 1 C s 19 0.173521 2 C s + 127 0.173521 8 C s 145 -0.173521 9 C s + 71 -0.083170 4 C py 89 0.083170 5 C py + + Vector 6 Occ=2.000000D+00 E=-1.056402D+01 Symmetry=b3u + MO Center= 3.0D-12, -6.8D-13, 7.9D-19, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.461629 3 C s 91 -0.461629 6 C s + 109 -0.461629 7 C s 163 0.461629 10 C s + 1 -0.173332 1 C s 19 0.173332 2 C s + 127 -0.173332 8 C s 145 0.173332 9 C s + 55 -0.054226 4 C s 73 0.054226 5 C s + + Vector 7 Occ=2.000000D+00 E=-1.056327D+01 Symmetry=b2u + MO Center= -1.3D-16, 1.3D-15, 2.9D-30, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.401930 1 C s 19 0.401930 2 C s + 127 -0.401930 8 C s 145 -0.401930 9 C s + 37 -0.288222 3 C s 91 -0.288222 6 C s + 109 0.288222 7 C s 163 0.288222 10 C s + 15 -0.028034 1 C s 33 -0.028034 2 C s + + Vector 8 Occ=2.000000D+00 E=-1.056326D+01 Symmetry=ag + MO Center= -3.0D-12, -4.4D-12, -5.9D-29, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.399337 1 C s 19 0.399337 2 C s + 127 0.399337 8 C s 145 0.399337 9 C s + 37 -0.291175 3 C s 91 -0.291175 6 C s + 109 -0.291175 7 C s 163 -0.291175 10 C s + 51 0.034501 3 C s 105 0.034501 6 C s + + Vector 9 Occ=2.000000D+00 E=-1.056283D+01 Symmetry=b1g + MO Center= -6.6D-14, -9.9D-10, -6.3D-20, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.463042 1 C s 19 -0.463042 2 C s + 127 -0.463042 8 C s 145 0.463042 9 C s + 37 0.173338 3 C s 91 -0.173338 6 C s + 109 0.173338 7 C s 163 -0.173338 10 C s + 53 0.080560 3 C py 107 -0.080560 6 C py + + Vector 10 Occ=2.000000D+00 E=-1.056281D+01 Symmetry=b3u + MO Center= -8.8D-16, 9.9D-10, -3.6D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.463130 1 C s 19 -0.463130 2 C s + 127 0.463130 8 C s 145 -0.463130 9 C s + 37 0.172967 3 C s 91 -0.172967 6 C s + 109 -0.172967 7 C s 163 0.172967 10 C s + 70 -0.085606 4 C px 88 -0.085606 5 C px + + Vector 11 Occ=2.000000D+00 E=-9.760406D-01 Symmetry=ag + MO Center= -3.0D-15, -7.7D-15, -3.1D-18, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.255132 4 C s 74 0.255132 5 C s + 69 0.189170 4 C s 87 0.189170 5 C s + 38 0.162458 3 C s 92 0.162458 6 C s + 110 0.162458 7 C s 164 0.162458 10 C s + 2 0.134030 1 C s 20 0.134030 2 C s + + Vector 12 Occ=2.000000D+00 E=-9.188121D-01 Symmetry=b2u + MO Center= -4.8D-15, 1.9D-14, -6.5D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.225068 1 C s 20 0.225068 2 C s + 128 -0.225068 8 C s 146 -0.225068 9 C s + 38 0.158721 3 C s 92 0.158721 6 C s + 110 -0.158721 7 C s 164 -0.158721 10 C s + 1 -0.116631 1 C s 19 -0.116631 2 C s + + Vector 13 Occ=2.000000D+00 E=-8.664118D-01 Symmetry=b3u + MO Center= 6.0D-16, 2.1D-14, -7.0D-18, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.228786 3 C s 92 -0.228786 6 C s + 110 -0.228786 7 C s 164 0.228786 10 C s + 56 0.200903 4 C s 74 -0.200903 5 C s + 70 -0.156535 4 C px 88 -0.156535 5 C px + 37 -0.116442 3 C s 91 0.116442 6 C s + + Vector 14 Occ=2.000000D+00 E=-8.311151D-01 Symmetry=ag + MO Center= 2.1D-16, -1.2D-14, -6.2D-31, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.245216 4 C s 74 -0.245216 5 C s + 2 0.230239 1 C s 20 0.230239 2 C s + 128 0.230239 8 C s 146 0.230239 9 C s + 55 0.120120 4 C s 73 0.120120 5 C s + 1 -0.116129 1 C s 19 -0.116129 2 C s + + Vector 15 Occ=2.000000D+00 E=-8.079338D-01 Symmetry=b1g + MO Center= 1.1D-14, -2.8D-14, 1.3D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.278294 4 C py 89 -0.278294 5 C py + 38 -0.234156 3 C s 92 0.234156 6 C s + 110 -0.234156 7 C s 164 0.234156 10 C s + 2 0.160401 1 C s 20 -0.160401 2 C s + 128 -0.160401 8 C s 146 0.160401 9 C s + + Vector 16 Occ=2.000000D+00 E=-7.069386D-01 Symmetry=b2u + MO Center= -3.4D-15, 4.9D-17, -9.8D-32, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.187553 3 C s 105 -0.187553 6 C s + 123 0.187553 7 C s 177 0.187553 10 C s + 38 0.186007 3 C s 92 0.186007 6 C s + 110 -0.186007 7 C s 164 -0.186007 10 C s + 59 -0.159216 4 C py 77 -0.159216 5 C py + + Vector 17 Occ=2.000000D+00 E=-6.922595D-01 Symmetry=b3u + MO Center= -8.3D-17, 7.6D-15, 8.6D-31, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.200087 4 C s 74 -0.200087 5 C s + 2 0.187968 1 C s 20 -0.187968 2 C s + 128 0.187968 8 C s 146 -0.187968 9 C s + 41 0.167643 3 C py 95 -0.167643 6 C py + 113 0.167643 7 C py 167 -0.167643 10 C py + + Vector 18 Occ=2.000000D+00 E=-6.776450D-01 Symmetry=ag + MO Center= 2.1D-15, -8.9D-15, 9.4D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.198951 4 C px 76 -0.198951 5 C px + 38 -0.169188 3 C s 92 -0.169188 6 C s + 110 -0.169188 7 C s 164 -0.169188 10 C s + 69 -0.149017 4 C s 87 -0.149017 5 C s + 56 0.142388 4 C s 74 0.142388 5 C s + + Vector 19 Occ=2.000000D+00 E=-5.925878D-01 Symmetry=b2u + MO Center= -1.8D-15, -1.5D-14, -7.5D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.184156 3 C s 105 0.184156 6 C s + 123 -0.184156 7 C s 177 -0.184156 10 C s + 40 0.154199 3 C px 94 -0.154199 6 C px + 112 0.154199 7 C px 166 -0.154199 10 C px + 4 -0.146139 1 C px 22 0.146139 2 C px + + Vector 20 Occ=2.000000D+00 E=-5.826321D-01 Symmetry=b1g + MO Center= -1.1D-14, 1.8D-16, 1.1D-29, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.341113 3 C s 93 -0.341113 6 C s + 111 0.341113 7 C s 165 -0.341113 10 C s + 3 0.282181 1 C s 21 -0.282181 2 C s + 129 -0.282181 8 C s 147 0.282181 9 C s + 62 0.179657 4 C py 80 -0.179657 5 C py + + Vector 21 Occ=2.000000D+00 E=-5.696387D-01 Symmetry=ag + MO Center= -1.7D-16, 2.4D-15, 1.1D-33, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.214335 1 C py 23 0.214335 2 C py + 131 -0.214335 8 C py 149 -0.214335 9 C py + 41 -0.143046 3 C py 95 -0.143046 6 C py + 113 0.143046 7 C py 167 0.143046 10 C py + 57 -0.141980 4 C s 75 -0.141980 5 C s + + Vector 22 Occ=2.000000D+00 E=-5.178305D-01 Symmetry=b3u + MO Center= -6.8D-15, -5.4D-15, -8.2D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.391810 4 C s 75 -0.391810 5 C s + 70 0.227352 4 C px 88 0.227352 5 C px + 40 0.212459 3 C px 94 0.212459 6 C px + 112 0.212459 7 C px 166 0.212459 10 C px + 191 -0.205632 13 H s 196 0.205632 14 H s + + Vector 23 Occ=2.000000D+00 E=-5.138925D-01 Symmetry=ag + MO Center= -2.6D-15, 2.6D-14, -3.2D-16, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.248549 4 C px 76 -0.248549 5 C px + 4 0.224525 1 C px 22 -0.224525 2 C px + 130 0.224525 8 C px 148 -0.224525 9 C px + 57 0.150866 4 C s 75 0.150866 5 C s + 181 0.117039 11 H s 186 0.117039 12 H s + + Vector 24 Occ=2.000000D+00 E=-4.874791D-01 Symmetry=b1g + MO Center= -1.9D-13, 1.8D-14, -1.2D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.238252 3 C px 94 0.238252 6 C px + 112 -0.238252 7 C px 166 -0.238252 10 C px + 71 0.225314 4 C py 89 -0.225314 5 C py + 191 -0.193556 13 H s 196 0.193556 14 H s + 201 -0.193556 15 H s 216 0.193556 18 H s + + Vector 25 Occ=2.000000D+00 E=-4.866735D-01 Symmetry=b2u + MO Center= 2.0D-13, -1.7D-15, -1.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.225386 4 C py 77 -0.225386 5 C py + 41 0.213166 3 C py 95 0.213166 6 C py + 113 0.213166 7 C py 167 0.213166 10 C py + 5 -0.191119 1 C py 23 -0.191119 2 C py + 131 -0.191119 8 C py 149 -0.191119 9 C py + + Vector 26 Occ=2.000000D+00 E=-4.689019D-01 Symmetry=b1u + MO Center= -3.7D-16, 9.6D-15, 6.3D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.242474 4 C pz 78 0.242474 5 C pz + 42 0.165203 3 C pz 96 0.165203 6 C pz + 114 0.165203 7 C pz 168 0.165203 10 C pz + 6 0.135623 1 C pz 24 0.135623 2 C pz + 132 0.135623 8 C pz 150 0.135623 9 C pz + + Vector 27 Occ=2.000000D+00 E=-4.678891D-01 Symmetry=b3u + MO Center= 1.6D-16, -7.9D-15, 4.2D-29, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218759 1 C py 23 -0.218759 2 C py + 131 -0.218759 8 C py 149 0.218759 9 C py + 181 -0.203065 11 H s 186 0.203065 12 H s + 206 -0.203065 16 H s 211 0.203065 17 H s + 39 -0.197764 3 C s 93 0.197764 6 C s + + Vector 28 Occ=2.000000D+00 E=-4.344238D-01 Symmetry=b2u + MO Center= 4.5D-15, 4.6D-15, 2.8D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.242922 1 C px 22 -0.242922 2 C px + 130 -0.242922 8 C px 148 0.242922 9 C px + 191 -0.149202 13 H s 196 -0.149202 14 H s + 201 0.149202 15 H s 216 0.149202 18 H s + 40 0.146800 3 C px 94 -0.146800 6 C px + + Vector 29 Occ=2.000000D+00 E=-4.012031D-01 Symmetry=b1g + MO Center= -3.6D-15, 6.4D-16, 5.5D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.228797 3 C py 95 -0.228797 6 C py + 113 -0.228797 7 C py 167 0.228797 10 C py + 59 -0.225079 4 C py 77 0.225079 5 C py + 5 0.186602 1 C py 23 -0.186602 2 C py + 131 0.186602 8 C py 149 -0.186602 9 C py + + Vector 30 Occ=2.000000D+00 E=-3.984815D-01 Symmetry=b3g + MO Center= -4.1D-15, -7.0D-15, 9.8D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.236254 1 C pz 24 0.236254 2 C pz + 132 -0.236254 8 C pz 150 -0.236254 9 C pz + 42 0.156053 3 C pz 96 0.156053 6 C pz + 114 -0.156053 7 C pz 168 -0.156053 10 C pz + 9 0.136080 1 C pz 27 0.136080 2 C pz + + Vector 31 Occ=2.000000D+00 E=-3.931837D-01 Symmetry=ag + MO Center= 1.6D-15, -7.3D-15, -5.1D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.279827 4 C px 76 -0.279827 5 C px + 191 0.170053 13 H s 196 0.170053 14 H s + 201 0.170053 15 H s 216 0.170053 18 H s + 4 -0.166742 1 C px 22 0.166742 2 C px + 130 -0.166742 8 C px 148 0.166742 9 C px + + Vector 32 Occ=2.000000D+00 E=-3.498915D-01 Symmetry=b2g + MO Center= 1.8D-16, 8.1D-15, -2.6D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233309 3 C pz 96 -0.233309 6 C pz + 114 -0.233309 7 C pz 168 0.233309 10 C pz + 60 0.195173 4 C pz 78 -0.195173 5 C pz + 45 0.146720 3 C pz 99 -0.146720 6 C pz + 117 -0.146720 7 C pz 171 0.146720 10 C pz + + Vector 33 Occ=2.000000D+00 E=-3.009290D-01 Symmetry=b1u + MO Center= -2.5D-15, -1.5D-15, 2.7D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.269825 4 C pz 78 0.269825 5 C pz + 6 -0.233879 1 C pz 24 -0.233879 2 C pz + 132 -0.233879 8 C pz 150 -0.233879 9 C pz + 63 0.190726 4 C pz 81 0.190726 5 C pz + 9 -0.160698 1 C pz 27 -0.160698 2 C pz + + Vector 34 Occ=2.000000D+00 E=-2.719815D-01 Symmetry=au + MO Center= 2.5D-15, -5.0D-15, 6.2D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254755 3 C pz 96 -0.254755 6 C pz + 114 0.254755 7 C pz 168 -0.254755 10 C pz + 45 0.185860 3 C pz 99 -0.185860 6 C pz + 117 0.185860 7 C pz 171 -0.185860 10 C pz + 6 -0.168094 1 C pz 24 0.168094 2 C pz + + Vector 35 Occ=0.000000D+00 E=-1.977198D-02 Symmetry=b3g + MO Center= 1.8D-15, -1.3D-15, 2.8D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.284777 3 C pz 99 0.284777 6 C pz + 117 -0.284777 7 C pz 171 -0.284777 10 C pz + 42 0.257043 3 C pz 96 0.257043 6 C pz + 114 -0.257043 7 C pz 168 -0.257043 10 C pz + 54 0.253284 3 C pz 108 0.253284 6 C pz + + Vector 36 Occ=0.000000D+00 E= 7.797723D-03 Symmetry=b2g + MO Center= 2.4D-15, -2.9D-15, 4.5D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.404959 4 C pz 90 -0.404959 5 C pz + 18 0.374199 1 C pz 36 -0.374199 2 C pz + 144 0.374199 8 C pz 162 -0.374199 9 C pz + 63 0.341466 4 C pz 81 -0.341466 5 C pz + 9 0.282206 1 C pz 27 -0.282206 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.935432D-02 Symmetry=ag + MO Center= 5.6D-14, -1.7D-14, -1.8D-16, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.485925 4 C s 87 8.485925 5 C s + 51 -5.140007 3 C s 105 -5.140007 6 C s + 123 -5.140007 7 C s 177 -5.140007 10 C s + 70 -2.887621 4 C px 88 2.887621 5 C px + 53 -1.301835 3 C py 107 -1.301835 6 C py + + Vector 38 Occ=0.000000D+00 E= 2.527358D-02 Symmetry=b2u + MO Center= -2.6D-15, 2.5D-13, -1.0D-17, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.197089 1 C s 33 6.197089 2 C s + 141 -6.197089 8 C s 159 -6.197089 9 C s + 51 -4.505952 3 C s 105 -4.505952 6 C s + 123 4.505952 7 C s 177 4.505952 10 C s + 53 2.933220 3 C py 107 2.933220 6 C py + + Vector 39 Occ=0.000000D+00 E= 2.619576D-02 Symmetry=b3u + MO Center= 4.0D-12, 1.6D-12, 1.7D-15, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.709324 4 C px 88 5.709324 5 C px + 51 3.771448 3 C s 105 -3.771448 6 C s + 123 -3.771448 7 C s 177 3.771448 10 C s + 15 -3.694016 1 C s 33 3.694016 2 C s + 141 -3.694016 8 C s 159 3.694016 9 C s + + Vector 40 Occ=0.000000D+00 E= 3.760493D-02 Symmetry=b1u + MO Center= -2.2D-14, 6.9D-15, -5.7D-14, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.746533 3 C pz 108 0.746533 6 C pz + 126 0.746533 7 C pz 180 0.746533 10 C pz + 72 -0.662769 4 C pz 90 -0.662769 5 C pz + 63 -0.252589 4 C pz 81 -0.252589 5 C pz + 18 -0.245783 1 C pz 36 -0.245783 2 C pz + + Vector 41 Occ=0.000000D+00 E= 4.674617D-02 Symmetry=b1g + MO Center= -3.3D-15, -1.3D-12, -8.9D-17, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 9.863100 4 C py 89 -9.863100 5 C py + 15 -6.270202 1 C s 33 6.270202 2 C s + 141 6.270202 8 C s 159 -6.270202 9 C s + 53 4.912068 3 C py 107 -4.912068 6 C py + 125 -4.912068 7 C py 179 4.912068 10 C py + + Vector 42 Occ=0.000000D+00 E= 4.732363D-02 Symmetry=ag + MO Center= -2.1D-11, -2.5D-12, 5.8D-14, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.656246 3 C s 105 11.656246 6 C s + 123 11.656246 7 C s 177 11.656246 10 C s + 69 -9.746772 4 C s 87 -9.746772 5 C s + 15 -6.809532 1 C s 33 -6.809532 2 C s + 141 -6.809532 8 C s 159 -6.809532 9 C s + + Vector 43 Occ=0.000000D+00 E= 6.663386D-02 Symmetry=ag + MO Center= -1.5D-12, -3.6D-12, -2.6D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.403066 4 C s 87 14.403066 5 C s + 51 -7.604122 3 C s 105 -7.604122 6 C s + 123 -7.604122 7 C s 177 -7.604122 10 C s + 70 -3.044374 4 C px 88 3.044374 5 C px + 53 -1.912244 3 C py 107 -1.912244 6 C py + + Vector 44 Occ=0.000000D+00 E= 7.808421D-02 Symmetry=b3u + MO Center= 2.3D-11, 1.5D-14, 8.5D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.364411 1 C s 33 -15.364411 2 C s + 141 15.364411 8 C s 159 -15.364411 9 C s + 69 11.688178 4 C s 87 -11.688178 5 C s + 70 10.367984 4 C px 88 10.367984 5 C px + 51 5.357111 3 C s 105 -5.357111 6 C s + + Vector 45 Occ=0.000000D+00 E= 7.837250D-02 Symmetry=b2u + MO Center= 2.2D-13, 1.1D-11, -2.7D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.477364 3 C s 105 17.477364 6 C s + 123 -17.477364 7 C s 177 -17.477364 10 C s + 15 -7.895568 1 C s 33 -7.895568 2 C s + 141 7.895568 8 C s 159 7.895568 9 C s + 71 6.477319 4 C py 89 6.477319 5 C py + + Vector 46 Occ=0.000000D+00 E= 8.239815D-02 Symmetry=b1u + MO Center= 1.5D-17, -1.4D-16, 2.6D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.307909 1 C pz 36 0.307909 2 C pz + 144 0.307909 8 C pz 162 0.307909 9 C pz + 54 0.291085 3 C pz 108 0.291085 6 C pz + 126 0.291085 7 C pz 180 0.291085 10 C pz + 45 -0.251852 3 C pz 99 -0.251852 6 C pz + + Vector 47 Occ=0.000000D+00 E= 9.110755D-02 Symmetry=b2g + MO Center= 1.4D-14, -8.7D-16, -1.1D-14, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.165646 4 C pz 90 -4.165646 5 C pz + 54 -2.323450 3 C pz 108 2.323450 6 C pz + 126 2.323450 7 C pz 180 -2.323450 10 C pz + 18 -0.966564 1 C pz 36 0.966564 2 C pz + 144 -0.966564 8 C pz 162 0.966564 9 C pz + + Vector 48 Occ=0.000000D+00 E= 1.024957D-01 Symmetry=b2u + MO Center= 2.6D-12, -1.1D-11, -2.0D-13, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.143070 1 C s 33 7.143070 2 C s + 141 -7.143070 8 C s 159 -7.143070 9 C s + 71 4.374527 4 C py 89 4.374527 5 C py + 53 2.636020 3 C py 107 2.636020 6 C py + 125 2.636020 7 C py 179 2.636020 10 C py + + Vector 49 Occ=0.000000D+00 E= 1.061528D-01 Symmetry=b3g + MO Center= 1.3D-14, -2.5D-14, 2.0D-13, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.624001 1 C pz 36 0.624001 2 C pz + 144 -0.624001 8 C pz 162 -0.624001 9 C pz + 9 -0.242688 1 C pz 27 -0.242688 2 C pz + 135 0.242688 8 C pz 153 0.242688 9 C pz + 54 -0.161234 3 C pz 108 -0.161234 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.144112D-01 Symmetry=au + MO Center= -1.6D-14, 7.0D-15, 1.0D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.735639 1 C pz 36 -1.735639 2 C pz + 144 -1.735639 8 C pz 162 1.735639 9 C pz + 54 0.703873 3 C pz 108 -0.703873 6 C pz + 126 0.703873 7 C pz 180 -0.703873 10 C pz + 45 0.257026 3 C pz 99 -0.257026 6 C pz + + Vector 51 Occ=0.000000D+00 E= 1.198778D-01 Symmetry=b1g + MO Center= -1.7D-12, 5.1D-12, -5.0D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -10.502438 3 C py 107 10.502438 6 C py + 125 10.502438 7 C py 179 -10.502438 10 C py + 16 9.600099 1 C px 34 9.600099 2 C px + 142 -9.600099 8 C px 160 -9.600099 9 C px + 51 5.716944 3 C s 105 -5.716944 6 C s + + Vector 52 Occ=0.000000D+00 E= 1.290491D-01 Symmetry=b3u + MO Center= 9.7D-12, 4.2D-12, -1.0D-15, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.110587 3 C s 105 -7.110587 6 C s + 123 -7.110587 7 C s 177 7.110587 10 C s + 15 -3.741076 1 C s 33 3.741076 2 C s + 141 -3.741076 8 C s 159 3.741076 9 C s + 69 3.664037 4 C s 87 -3.664037 5 C s + + Vector 53 Occ=0.000000D+00 E= 1.340017D-01 Symmetry=ag + MO Center= -6.5D-12, -5.7D-13, -1.8D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.148169 4 C s 87 9.148169 5 C s + 51 -6.822926 3 C s 105 -6.822926 6 C s + 123 -6.822926 7 C s 177 -6.822926 10 C s + 52 -2.481562 3 C px 106 2.481562 6 C px + 124 2.481562 7 C px 178 -2.481562 10 C px + + Vector 54 Occ=0.000000D+00 E= 1.515873D-01 Symmetry=b1u + MO Center= 2.3D-14, 3.1D-14, -3.2D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.772715 1 C pz 36 0.772715 2 C pz + 144 0.772715 8 C pz 162 0.772715 9 C pz + 54 -0.587334 3 C pz 108 -0.587334 6 C pz + 126 -0.587334 7 C pz 180 -0.587334 10 C pz + 72 -0.314051 4 C pz 90 -0.314051 5 C pz + + Vector 55 Occ=0.000000D+00 E= 1.540504D-01 Symmetry=au + MO Center= 1.7D-15, 1.0D-15, -4.0D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.780702 3 C pz 108 -0.780702 6 C pz + 126 0.780702 7 C pz 180 -0.780702 10 C pz + 9 0.441165 1 C pz 27 -0.441165 2 C pz + 135 -0.441165 8 C pz 153 0.441165 9 C pz + 18 -0.414468 1 C pz 36 0.414468 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.605522D-01 Symmetry=ag + MO Center= -6.2D-12, 2.7D-12, 3.2D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 21.415946 3 C s 105 21.415946 6 C s + 123 21.415946 7 C s 177 21.415946 10 C s + 15 -16.157133 1 C s 33 -16.157133 2 C s + 141 -16.157133 8 C s 159 -16.157133 9 C s + 69 -10.889498 4 C s 87 -10.889498 5 C s + + Vector 57 Occ=0.000000D+00 E= 1.608802D-01 Symmetry=b1g + MO Center= 2.6D-11, -5.4D-11, -7.8D-16, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.570494 4 C py 89 -19.570494 5 C py + 15 -15.349936 1 C s 33 15.349936 2 C s + 141 15.349936 8 C s 159 -15.349936 9 C s + 51 13.223955 3 C s 105 -13.223955 6 C s + 123 13.223955 7 C s 177 -13.223955 10 C s + + Vector 58 Occ=0.000000D+00 E= 1.689923D-01 Symmetry=b2g + MO Center= -2.7D-14, -7.4D-16, 2.4D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.082845 1 C pz 36 -3.082845 2 C pz + 144 3.082845 8 C pz 162 -3.082845 9 C pz + 72 -2.581916 4 C pz 90 2.581916 5 C pz + 54 1.966240 3 C pz 108 -1.966240 6 C pz + 126 -1.966240 7 C pz 180 1.966240 10 C pz + + Vector 59 Occ=0.000000D+00 E= 1.734131D-01 Symmetry=b1u + MO Center= -4.8D-15, 2.5D-15, -3.5D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.516102 4 C pz 90 2.516102 5 C pz + 54 -1.726208 3 C pz 108 -1.726208 6 C pz + 126 -1.726208 7 C pz 180 -1.726208 10 C pz + 63 -0.476045 4 C pz 81 -0.476045 5 C pz + 18 0.439437 1 C pz 36 0.439437 2 C pz + + Vector 60 Occ=0.000000D+00 E= 1.748865D-01 Symmetry=b3u + MO Center= -3.2D-12, 1.3D-11, 3.5D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.333553 1 C s 33 -8.333553 2 C s + 141 8.333553 8 C s 159 -8.333553 9 C s + 70 -7.841948 4 C px 88 -7.841948 5 C px + 53 -6.723958 3 C py 107 6.723958 6 C py + 125 -6.723958 7 C py 179 6.723958 10 C py + + Vector 61 Occ=0.000000D+00 E= 1.798713D-01 Symmetry=ag + MO Center= 4.0D-12, 2.6D-12, -4.8D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.868408 4 C s 87 36.868408 5 C s + 51 -28.992633 3 C s 105 -28.992633 6 C s + 123 -28.992633 7 C s 177 -28.992633 10 C s + 15 10.057731 1 C s 33 10.057731 2 C s + 141 10.057731 8 C s 159 10.057731 9 C s + + Vector 62 Occ=0.000000D+00 E= 1.810433D-01 Symmetry=b2u + MO Center= -1.5D-13, 7.6D-13, 4.0D-15, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.175727 3 C px 106 -3.175727 6 C px + 124 3.175727 7 C px 178 -3.175727 10 C px + 16 3.137236 1 C px 34 -3.137236 2 C px + 142 -3.137236 8 C px 160 3.137236 9 C px + 71 2.773756 4 C py 89 2.773756 5 C py + + Vector 63 Occ=0.000000D+00 E= 1.921656D-01 Symmetry=b3g + MO Center= 2.0D-15, -2.4D-14, -3.3D-14, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.128107 3 C pz 108 2.128107 6 C pz + 126 -2.128107 7 C pz 180 -2.128107 10 C pz + 18 -1.151057 1 C pz 36 -1.151057 2 C pz + 144 1.151057 8 C pz 162 1.151057 9 C pz + 45 -0.367169 3 C pz 99 -0.367169 6 C pz + + Vector 64 Occ=0.000000D+00 E= 1.961805D-01 Symmetry=b3u + MO Center= -4.1D-12, 3.5D-11, 1.8D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 45.775411 1 C s 33 -45.775411 2 C s + 141 45.775411 8 C s 159 -45.775411 9 C s + 69 35.377201 4 C s 87 -35.377201 5 C s + 17 10.094694 1 C py 35 -10.094694 2 C py + 143 -10.094694 8 C py 161 10.094694 9 C py + + Vector 65 Occ=0.000000D+00 E= 1.962074D-01 Symmetry=b2u + MO Center= -1.9D-11, -1.6D-12, 2.9D-14, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 41.090601 3 C s 105 41.090601 6 C s + 123 -41.090601 7 C s 177 -41.090601 10 C s + 15 -26.992321 1 C s 33 -26.992321 2 C s + 141 26.992321 8 C s 159 26.992321 9 C s + 52 10.769833 3 C px 106 -10.769833 6 C px + + Vector 66 Occ=0.000000D+00 E= 2.187345D-01 Symmetry=b2u + MO Center= -5.7D-12, -9.9D-13, 7.3D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.310065 3 C s 105 17.310065 6 C s + 123 -17.310065 7 C s 177 -17.310065 10 C s + 71 5.646370 4 C py 89 5.646370 5 C py + 15 -4.367836 1 C s 33 -4.367836 2 C s + 53 4.377873 3 C py 107 4.377873 6 C py + + Vector 67 Occ=0.000000D+00 E= 2.233143D-01 Symmetry=b3u + MO Center= 8.3D-11, -4.1D-10, -1.8D-15, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 22.977243 1 C s 33 -22.977243 2 C s + 141 22.977243 8 C s 159 -22.977243 9 C s + 69 22.173411 4 C s 87 -22.173411 5 C s + 70 14.876067 4 C px 88 14.876067 5 C px + 51 12.331897 3 C s 105 -12.331897 6 C s + + Vector 68 Occ=0.000000D+00 E= 2.253003D-01 Symmetry=b1g + MO Center= -5.1D-14, 4.1D-10, -7.5D-17, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 29.923737 4 C py 89 -29.923737 5 C py + 16 -24.768329 1 C px 34 -24.768329 2 C px + 142 24.768329 8 C px 160 24.768329 9 C px + 53 22.464138 3 C py 107 -22.464138 6 C py + 125 -22.464138 7 C py 179 22.464138 10 C py + + Vector 69 Occ=0.000000D+00 E= 2.265683D-01 Symmetry=ag + MO Center= -5.5D-11, -1.7D-13, -9.8D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 20.174160 4 C s 87 20.174160 5 C s + 51 -7.139435 3 C s 105 -7.139435 6 C s + 123 -7.139435 7 C s 177 -7.139435 10 C s + 53 -4.416998 3 C py 107 -4.416998 6 C py + 125 4.416998 7 C py 179 4.416998 10 C py + + Vector 70 Occ=0.000000D+00 E= 2.326687D-01 Symmetry=ag + MO Center= -3.6D-11, 1.4D-12, 3.0D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 19.590211 4 C s 87 19.590211 5 C s + 51 -16.367800 3 C s 105 -16.367800 6 C s + 123 -16.367800 7 C s 177 -16.367800 10 C s + 15 6.613135 1 C s 33 6.613135 2 C s + 141 6.613135 8 C s 159 6.613135 9 C s + + Vector 71 Occ=0.000000D+00 E= 2.374505D-01 Symmetry=au + MO Center= -2.5D-15, -4.0D-14, -2.0D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 4.205743 1 C pz 36 -4.205743 2 C pz + 144 -4.205743 8 C pz 162 4.205743 9 C pz + 54 3.694512 3 C pz 108 -3.694512 6 C pz + 126 3.694512 7 C pz 180 -3.694512 10 C pz + 9 -0.400096 1 C pz 27 0.400096 2 C pz + + Vector 72 Occ=0.000000D+00 E= 2.502507D-01 Symmetry=b2g + MO Center= 4.2D-14, 8.3D-15, 2.6D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 12.073817 4 C pz 90 -12.073817 5 C pz + 54 -4.199063 3 C pz 108 4.199063 6 C pz + 126 4.199063 7 C pz 180 -4.199063 10 C pz + 18 -1.840156 1 C pz 36 1.840156 2 C pz + 144 -1.840156 8 C pz 162 1.840156 9 C pz + + Vector 73 Occ=0.000000D+00 E= 2.588871D-01 Symmetry=b2u + MO Center= -4.6D-13, -7.0D-13, 2.5D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 14.073816 3 C s 105 14.073816 6 C s + 123 -14.073816 7 C s 177 -14.073816 10 C s + 71 10.878670 4 C py 89 10.878670 5 C py + 53 5.069522 3 C py 107 5.069522 6 C py + 125 5.069522 7 C py 179 5.069522 10 C py + + Vector 74 Occ=0.000000D+00 E= 2.613280D-01 Symmetry=b1g + MO Center= -2.8D-13, -7.2D-12, -1.7D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 36.987180 4 C py 89 -36.987180 5 C py + 53 22.120404 3 C py 107 -22.120404 6 C py + 125 -22.120404 7 C py 179 22.120404 10 C py + 16 -17.413144 1 C px 34 -17.413144 2 C px + 142 17.413144 8 C px 160 17.413144 9 C px + + Vector 75 Occ=0.000000D+00 E= 2.632050D-01 Symmetry=b2g + MO Center= -7.4D-16, 4.8D-15, 4.7D-16, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.210627 4 C pz 90 -2.210627 5 C pz + 18 -1.475521 1 C pz 36 1.475521 2 C pz + 144 -1.475521 8 C pz 162 1.475521 9 C pz + 54 -1.437785 3 C pz 108 1.437785 6 C pz + 126 1.437785 7 C pz 180 -1.437785 10 C pz + + Vector 76 Occ=0.000000D+00 E= 2.753338D-01 Symmetry=b3u + MO Center= -1.5D-12, 1.1D-12, 1.7D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 34.817979 4 C px 88 34.817979 5 C px + 16 -23.574946 1 C px 34 -23.574946 2 C px + 142 -23.574946 8 C px 160 -23.574946 9 C px + 53 22.905112 3 C py 107 -22.905112 6 C py + 125 22.905112 7 C py 179 -22.905112 10 C py + + Vector 77 Occ=0.000000D+00 E= 2.777856D-01 Symmetry=ag + MO Center= 7.8D-12, 2.1D-13, 1.8D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 37.181973 4 C s 87 37.181973 5 C s + 51 -17.015342 3 C s 105 -17.015342 6 C s + 123 -17.015342 7 C s 177 -17.015342 10 C s + 70 -8.451059 4 C px 88 8.451059 5 C px + 53 -5.787478 3 C py 107 -5.787478 6 C py + + Vector 78 Occ=0.000000D+00 E= 2.905322D-01 Symmetry=b2u + MO Center= 1.4D-11, -1.1D-12, -2.5D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.922836 4 C py 89 5.922836 5 C py + 53 -4.625257 3 C py 107 -4.625257 6 C py + 125 -4.625257 7 C py 179 -4.625257 10 C py + 16 -2.592297 1 C px 34 2.592297 2 C px + 142 2.592297 8 C px 160 -2.592297 9 C px + + Vector 79 Occ=0.000000D+00 E= 3.019409D-01 Symmetry=b3u + MO Center= 1.0D-11, -3.7D-10, 3.3D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 87.225358 4 C px 88 87.225358 5 C px + 53 47.932638 3 C py 107 -47.932638 6 C py + 125 47.932638 7 C py 179 -47.932638 10 C py + 16 -39.798202 1 C px 34 -39.798202 2 C px + 142 -39.798202 8 C px 160 -39.798202 9 C px + + Vector 80 Occ=0.000000D+00 E= 3.085051D-01 Symmetry=b1g + MO Center= -1.7D-11, 3.7D-10, 2.4D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 33.841749 3 C py 107 -33.841749 6 C py + 125 -33.841749 7 C py 179 33.841749 10 C py + 71 33.474877 4 C py 89 -33.474877 5 C py + 16 -28.541959 1 C px 34 -28.541959 2 C px + 142 28.541959 8 C px 160 28.541959 9 C px + + Vector 81 Occ=0.000000D+00 E= 3.245553D-01 Symmetry=b2u + MO Center= -2.2D-11, -7.5D-12, -2.7D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 29.275852 3 C s 105 29.275852 6 C s + 123 -29.275852 7 C s 177 -29.275852 10 C s + 15 -17.527592 1 C s 33 -17.527592 2 C s + 141 17.527592 8 C s 159 17.527592 9 C s + 52 9.099637 3 C px 106 -9.099637 6 C px + + Vector 82 Occ=0.000000D+00 E= 3.328406D-01 Symmetry=b1g + MO Center= 4.0D-11, -3.9D-11, 7.2D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 18.000523 4 C py 89 -18.000523 5 C py + 51 13.912025 3 C s 105 -13.912025 6 C s + 123 13.912025 7 C s 177 -13.912025 10 C s + 15 -13.149309 1 C s 33 13.149309 2 C s + 141 13.149309 8 C s 159 -13.149309 9 C s + + Vector 83 Occ=0.000000D+00 E= 3.383178D-01 Symmetry=b3u + MO Center= -2.4D-12, 1.8D-11, -2.0D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.723022 4 C s 87 -6.723022 5 C s + 15 5.139491 1 C s 33 -5.139491 2 C s + 141 5.139491 8 C s 159 -5.139491 9 C s + 17 3.790619 1 C py 35 -3.790619 2 C py + 143 -3.790619 8 C py 161 3.790619 9 C py + + Vector 84 Occ=0.000000D+00 E= 3.451122D-01 Symmetry=ag + MO Center= -1.1D-12, -8.1D-13, 3.9D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.477615 4 C s 87 4.477615 5 C s + 15 -1.828278 1 C s 33 -1.828278 2 C s + 141 -1.828278 8 C s 159 -1.828278 9 C s + 39 -1.743026 3 C s 93 -1.743026 6 C s + 111 -1.743026 7 C s 165 -1.743026 10 C s + + Vector 85 Occ=0.000000D+00 E= 3.543170D-01 Symmetry=b1g + MO Center= -1.4D-11, -3.9D-11, -4.3D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 54.045912 3 C py 107 -54.045912 6 C py + 125 -54.045912 7 C py 179 54.045912 10 C py + 16 -42.465487 1 C px 34 -42.465487 2 C px + 71 42.398425 4 C py 89 -42.398425 5 C py + 142 42.465487 8 C px 160 42.465487 9 C px + + Vector 86 Occ=0.000000D+00 E= 3.615061D-01 Symmetry=b3u + MO Center= 1.8D-10, 5.6D-11, -6.0D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 26.552360 4 C s 87 -26.552360 5 C s + 15 25.904645 1 C s 33 -25.904645 2 C s + 141 25.904645 8 C s 159 -25.904645 9 C s + 51 11.273092 3 C s 105 -11.273092 6 C s + 123 -11.273092 7 C s 177 11.273092 10 C s + + Vector 87 Occ=0.000000D+00 E= 3.665074D-01 Symmetry=ag + MO Center= -1.8D-10, 8.2D-12, 2.1D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 34.390925 3 C s 105 34.390925 6 C s + 123 34.390925 7 C s 177 34.390925 10 C s + 69 -33.623889 4 C s 87 -33.623889 5 C s + 15 -17.652243 1 C s 33 -17.652243 2 C s + 141 -17.652243 8 C s 159 -17.652243 9 C s + + Vector 88 Occ=0.000000D+00 E= 3.903957D-01 Symmetry=b3u + MO Center= 1.0D-11, 1.4D-08, 1.0D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 39.804049 1 C s 33 -39.804049 2 C s + 141 39.804049 8 C s 159 -39.804049 9 C s + 69 27.570727 4 C s 87 -27.570727 5 C s + 70 19.114709 4 C px 88 19.114709 5 C px + 16 -15.406068 1 C px 34 -15.406068 2 C px + + Vector 89 Occ=0.000000D+00 E= 3.904051D-01 Symmetry=b1g + MO Center= -1.0D-12, -1.4D-08, -5.6D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 16.775461 3 C py 107 -16.775461 6 C py + 125 -16.775461 7 C py 179 16.775461 10 C py + 16 -9.487215 1 C px 34 -9.487215 2 C px + 142 9.487215 8 C px 160 9.487215 9 C px + 71 5.657890 4 C py 89 -5.657890 5 C py + + Vector 90 Occ=0.000000D+00 E= 4.041830D-01 Symmetry=ag + MO Center= -1.3D-11, -3.7D-11, -1.2D-16, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.986757 4 C s 87 14.986757 5 C s + 51 -5.944094 3 C s 105 -5.944094 6 C s + 123 -5.944094 7 C s 177 -5.944094 10 C s + 57 -5.309084 4 C s 75 -5.309084 5 C s + 44 2.420205 3 C py 52 -2.417275 3 C px + + Vector 91 Occ=0.000000D+00 E= 4.155647D-01 Symmetry=b2u + MO Center= -1.7D-12, 3.5D-11, 2.5D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 27.854658 3 C s 105 27.854658 6 C s + 123 -27.854658 7 C s 177 -27.854658 10 C s + 15 -17.914202 1 C s 33 -17.914202 2 C s + 141 17.914202 8 C s 159 17.914202 9 C s + 52 8.031403 3 C px 106 -8.031403 6 C px + + Vector 92 Occ=0.000000D+00 E= 4.426649D-01 Symmetry=b2u + MO Center= 4.9D-12, 1.5D-13, -1.6D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.324196 3 C s 105 5.324196 6 C s + 123 -5.324196 7 C s 177 -5.324196 10 C s + 52 4.008237 3 C px 106 -4.008237 6 C px + 124 4.008237 7 C px 178 -4.008237 10 C px + 71 3.528422 4 C py 89 3.528422 5 C py + + Vector 93 Occ=0.000000D+00 E= 5.485115D-01 Symmetry=b3u + MO Center= 3.6D-15, 5.6D-13, 8.0D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 10.141347 1 C s 33 -10.141347 2 C s + 141 10.141347 8 C s 159 -10.141347 9 C s + 69 9.497504 4 C s 87 -9.497504 5 C s + 57 -7.183578 4 C s 75 7.183578 5 C s + 3 4.534546 1 C s 21 -4.534546 2 C s + + Vector 94 Occ=0.000000D+00 E= 5.661486D-01 Symmetry=b1g + MO Center= -5.6D-13, -1.2D-14, 8.5D-19, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.785735 3 C s 93 -5.785735 6 C s + 111 5.785735 7 C s 165 -5.785735 10 C s + 3 3.886247 1 C s 21 -3.886247 2 C s + 129 -3.886247 8 C s 147 3.886247 9 C s + 71 3.025406 4 C py 89 -3.025406 5 C py + + Vector 95 Occ=0.000000D+00 E= 5.692614D-01 Symmetry=ag + MO Center= 6.1D-13, -9.5D-13, 1.0D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.026545 4 C px 88 -2.026545 5 C px + 57 -1.528658 4 C s 75 -1.528658 5 C s + 44 0.790975 3 C py 98 0.790975 6 C py + 116 -0.790975 7 C py 170 -0.790975 10 C py + 39 0.762803 3 C s 93 0.762803 6 C s + + Vector 96 Occ=0.000000D+00 E= 5.958764D-01 Symmetry=b2u + MO Center= 1.5D-13, -5.3D-14, -5.9D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.108352 3 C s 105 7.108352 6 C s + 123 -7.108352 7 C s 177 -7.108352 10 C s + 15 -3.193931 1 C s 33 -3.193931 2 C s + 141 3.193931 8 C s 159 3.193931 9 C s + 52 2.169959 3 C px 106 -2.169959 6 C px + + Vector 97 Occ=0.000000D+00 E= 6.054451D-01 Symmetry=b3u + MO Center= -1.2D-12, 1.5D-12, 4.2D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 17.442752 4 C px 88 17.442752 5 C px + 53 12.033822 3 C py 107 -12.033822 6 C py + 125 12.033822 7 C py 179 -12.033822 10 C py + 69 -9.274182 4 C s 87 9.274182 5 C s + 16 -8.574945 1 C px 34 -8.574945 2 C px + + Vector 98 Occ=0.000000D+00 E= 6.204173D-01 Symmetry=b1g + MO Center= 1.5D-12, 6.7D-12, 1.0D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 18.373778 3 C py 107 -18.373778 6 C py + 125 -18.373778 7 C py 179 18.373778 10 C py + 16 -14.029806 1 C px 34 -14.029806 2 C px + 142 14.029806 8 C px 160 14.029806 9 C px + 39 -8.457824 3 C s 93 8.457824 6 C s + + Vector 99 Occ=0.000000D+00 E= 6.329776D-01 Symmetry=ag + MO Center= -7.8D-13, -1.4D-13, -1.7D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.747174 4 C s 87 9.747174 5 C s + 51 -5.668984 3 C s 105 -5.668984 6 C s + 123 -5.668984 7 C s 177 -5.668984 10 C s + 52 -1.913822 3 C px 106 1.913822 6 C px + 124 1.913822 7 C px 178 -1.913822 10 C px + + Vector 100 Occ=0.000000D+00 E= 6.811860D-01 Symmetry=b1u + MO Center= -3.4D-16, 1.7D-14, -5.4D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415541 3 C pz 99 0.415541 6 C pz + 117 0.415541 7 C pz 171 0.415541 10 C pz + 42 -0.358262 3 C pz 96 -0.358262 6 C pz + 114 -0.358262 7 C pz 168 -0.358262 10 C pz + 60 -0.331887 4 C pz 78 -0.331887 5 C pz + + Vector 101 Occ=0.000000D+00 E= 6.996244D-01 Symmetry=b3g + MO Center= 4.9D-18, -1.7D-14, 2.4D-18, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.503371 1 C pz 27 0.503371 2 C pz + 135 -0.503371 8 C pz 153 -0.503371 9 C pz + 6 -0.443338 1 C pz 24 -0.443338 2 C pz + 132 0.443338 8 C pz 150 0.443338 9 C pz + 45 0.350933 3 C pz 99 0.350933 6 C pz + + Vector 102 Occ=0.000000D+00 E= 7.000557D-01 Symmetry=b3u + MO Center= -6.0D-12, -8.9D-13, -5.4D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 19.835932 4 C px 88 19.835932 5 C px + 16 -12.287062 1 C px 34 -12.287062 2 C px + 142 -12.287062 8 C px 160 -12.287062 9 C px + 15 11.256637 1 C s 33 -11.256637 2 C s + 141 11.256637 8 C s 159 -11.256637 9 C s + + Vector 103 Occ=0.000000D+00 E= 7.304994D-01 Symmetry=ag + MO Center= 4.2D-12, -1.9D-11, -8.5D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 16.725826 4 C s 87 16.725826 5 C s + 51 -6.892769 3 C s 105 -6.892769 6 C s + 123 -6.892769 7 C s 177 -6.892769 10 C s + 53 -3.644739 3 C py 107 -3.644739 6 C py + 125 3.644739 7 C py 179 3.644739 10 C py + + Vector 104 Occ=0.000000D+00 E= 7.317160D-01 Symmetry=b2g + MO Center= -1.8D-15, -3.5D-16, 6.9D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.595939 4 C pz 90 -1.595939 5 C pz + 45 -0.970356 3 C pz 99 0.970356 6 C pz + 117 0.970356 7 C pz 171 -0.970356 10 C pz + 42 0.504648 3 C pz 63 0.506705 4 C pz + 81 -0.506705 5 C pz 96 -0.504648 6 C pz + + Vector 105 Occ=0.000000D+00 E= 7.341999D-01 Symmetry=b1u + MO Center= -2.2D-15, 1.3D-16, 6.4D-16, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.811074 3 C pz 99 0.811074 6 C pz + 117 0.811074 7 C pz 171 0.811074 10 C pz + 9 -0.689896 1 C pz 27 -0.689896 2 C pz + 135 -0.689896 8 C pz 153 -0.689896 9 C pz + 54 -0.666950 3 C pz 108 -0.666950 6 C pz + + Vector 106 Occ=0.000000D+00 E= 7.550886D-01 Symmetry=au + MO Center= 2.0D-16, -9.9D-16, 3.7D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902202 1 C pz 27 -0.902202 2 C pz + 135 -0.902202 8 C pz 153 0.902202 9 C pz + 18 -0.656024 1 C pz 36 0.656024 2 C pz + 144 0.656024 8 C pz 162 -0.656024 9 C pz + 6 -0.453924 1 C pz 24 0.453924 2 C pz + + Vector 107 Occ=0.000000D+00 E= 7.616654D-01 Symmetry=b2u + MO Center= 1.2D-13, 2.0D-11, -1.2D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 22.753831 3 C s 105 22.753831 6 C s + 123 -22.753831 7 C s 177 -22.753831 10 C s + 15 -12.583553 1 C s 33 -12.583553 2 C s + 141 12.583553 8 C s 159 12.583553 9 C s + 71 7.853946 4 C py 89 7.853946 5 C py + + Vector 108 Occ=0.000000D+00 E= 7.717046D-01 Symmetry=ag + MO Center= -4.6D-14, -1.0D-12, -1.3D-16, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 24.958603 4 C s 87 24.958603 5 C s + 51 -21.057664 3 C s 105 -21.057664 6 C s + 123 -21.057664 7 C s 177 -21.057664 10 C s + 15 8.468104 1 C s 33 8.468104 2 C s + 141 8.468104 8 C s 159 8.468104 9 C s + + Vector 109 Occ=0.000000D+00 E= 7.750005D-01 Symmetry=b2g + MO Center= -8.9D-16, 8.7D-16, -1.3D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.270830 1 C pz 27 -1.270830 2 C pz + 135 1.270830 8 C pz 153 -1.270830 9 C pz + 18 -1.220978 1 C pz 36 1.220978 2 C pz + 144 -1.220978 8 C pz 162 1.220978 9 C pz + 72 -0.830448 4 C pz 90 0.830448 5 C pz + + Vector 110 Occ=0.000000D+00 E= 7.922873D-01 Symmetry=b3g + MO Center= 2.4D-16, -2.0D-15, 8.2D-17, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -1.015026 3 C pz 108 -1.015026 6 C pz + 126 1.015026 7 C pz 180 1.015026 10 C pz + 45 0.932945 3 C pz 99 0.932945 6 C pz + 117 -0.932945 7 C pz 171 -0.932945 10 C pz + 18 0.617339 1 C pz 36 0.617339 2 C pz + + Vector 111 Occ=0.000000D+00 E= 7.929809D-01 Symmetry=b1u + MO Center= -1.9D-14, 4.0D-16, -9.9D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.223763 4 C pz 81 1.223763 5 C pz + 72 -1.210811 4 C pz 90 -1.210811 5 C pz + 60 -0.693522 4 C pz 78 -0.693522 5 C pz + 54 0.655492 3 C pz 108 0.655492 6 C pz + 126 0.655492 7 C pz 180 0.655492 10 C pz + + Vector 112 Occ=0.000000D+00 E= 7.978487D-01 Symmetry=b3u + MO Center= 7.6D-13, -5.7D-13, 1.1D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 15.205855 4 C px 88 15.205855 5 C px + 51 8.173105 3 C s 105 -8.173105 6 C s + 123 -8.173105 7 C s 177 8.173105 10 C s + 57 5.694252 4 C s 75 -5.694252 5 C s + 69 5.355139 4 C s 87 -5.355139 5 C s + + Vector 113 Occ=0.000000D+00 E= 8.122709D-01 Symmetry=b2u + MO Center= 1.1D-13, 6.8D-14, -1.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.806408 1 C s 33 6.806408 2 C s + 141 -6.806408 8 C s 159 -6.806408 9 C s + 53 5.592693 3 C py 107 5.592693 6 C py + 125 5.592693 7 C py 179 5.592693 10 C py + 71 4.203956 4 C py 89 4.203956 5 C py + + Vector 114 Occ=0.000000D+00 E= 8.148040D-01 Symmetry=b3u + MO Center= 4.7D-13, -4.0D-13, -4.1D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 19.626105 1 C s 33 -19.626105 2 C s + 141 19.626105 8 C s 159 -19.626105 9 C s + 69 17.882282 4 C s 87 -17.882282 5 C s + 70 12.943395 4 C px 88 12.943395 5 C px + 51 9.381799 3 C s 105 -9.381799 6 C s + + Vector 115 Occ=0.000000D+00 E= 8.229912D-01 Symmetry=b1g + MO Center= -9.0D-13, -4.4D-13, -9.6D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.137018 4 C py 89 -15.137018 5 C py + 15 -10.058914 1 C s 33 10.058914 2 C s + 141 10.058914 8 C s 159 -10.058914 9 C s + 53 8.921693 3 C py 107 -8.921693 6 C py + 125 -8.921693 7 C py 179 8.921693 10 C py + + Vector 116 Occ=0.000000D+00 E= 8.391555D-01 Symmetry=b1g + MO Center= 3.7D-12, 4.9D-10, 1.6D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 18.691570 4 C py 89 -18.691570 5 C py + 53 10.467997 3 C py 107 -10.467997 6 C py + 125 -10.467997 7 C py 179 10.467997 10 C py + 16 -7.383439 1 C px 34 -7.383439 2 C px + 142 7.383439 8 C px 160 7.383439 9 C px + + Vector 117 Occ=0.000000D+00 E= 8.397492D-01 Symmetry=b3u + MO Center= 1.1D-11, -4.7D-10, -6.3D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.872464 1 C s 33 -7.872464 2 C s + 141 7.872464 8 C s 159 -7.872464 9 C s + 69 3.598063 4 C s 87 -3.598063 5 C s + 3 -2.915250 1 C s 21 2.915250 2 C s + 129 -2.915250 8 C s 147 2.915250 9 C s + + Vector 118 Occ=0.000000D+00 E= 8.418584D-01 Symmetry=au + MO Center= -7.6D-17, -3.4D-15, -8.3D-16, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.824988 1 C pz 36 -1.824988 2 C pz + 144 -1.824988 8 C pz 162 1.824988 9 C pz + 54 1.720694 3 C pz 108 -1.720694 6 C pz + 126 1.720694 7 C pz 180 -1.720694 10 C pz + 45 -1.102088 3 C pz 99 1.102088 6 C pz + + Vector 119 Occ=0.000000D+00 E= 8.437650D-01 Symmetry=ag + MO Center= -5.0D-12, 1.8D-11, -1.7D-17, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.672369 4 C s 75 6.672369 5 C s + 69 5.441283 4 C s 87 5.441283 5 C s + 70 -5.198573 4 C px 88 5.198573 5 C px + 39 -3.526780 3 C s 93 -3.526780 6 C s + 111 -3.526780 7 C s 165 -3.526780 10 C s + + Vector 120 Occ=0.000000D+00 E= 8.457204D-01 Symmetry=b2u + MO Center= 2.0D-12, -1.9D-11, -4.7D-17, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.824855 3 C s 93 5.824855 6 C s + 111 -5.824855 7 C s 165 -5.824855 10 C s + 71 4.284086 4 C py 89 4.284086 5 C py + 3 -4.051639 1 C s 21 -4.051639 2 C s + 129 4.051639 8 C s 147 4.051639 9 C s + + Vector 121 Occ=0.000000D+00 E= 8.601769D-01 Symmetry=ag + MO Center= -2.9D-12, 1.9D-14, 1.4D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.787458 4 C s 87 11.787458 5 C s + 15 -3.901332 1 C s 33 -3.901332 2 C s + 141 -3.901332 8 C s 159 -3.901332 9 C s + 3 3.097093 1 C s 21 3.097093 2 C s + 129 3.097093 8 C s 147 3.097093 9 C s + + Vector 122 Occ=0.000000D+00 E= 8.613969D-01 Symmetry=b1g + MO Center= -1.0D-12, 1.5D-12, 3.5D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 16.817583 4 C py 89 -16.817583 5 C py + 53 14.084129 3 C py 107 -14.084129 6 C py + 125 -14.084129 7 C py 179 14.084129 10 C py + 16 -11.590704 1 C px 34 -11.590704 2 C px + 142 11.590704 8 C px 160 11.590704 9 C px + + Vector 123 Occ=0.000000D+00 E= 8.790113D-01 Symmetry=ag + MO Center= -4.5D-11, -5.5D-11, 6.2D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -21.808872 4 C s 87 -21.808872 5 C s + 51 20.829857 3 C s 105 20.829857 6 C s + 123 20.829857 7 C s 177 20.829857 10 C s + 15 -9.870089 1 C s 33 -9.870089 2 C s + 141 -9.870089 8 C s 159 -9.870089 9 C s + + Vector 124 Occ=0.000000D+00 E= 8.791068D-01 Symmetry=b3u + MO Center= 8.0D-11, -1.4D-11, 1.4D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.377085 1 C s 33 -5.377085 2 C s + 57 5.383753 4 C s 75 -5.383753 5 C s + 141 5.377085 8 C s 159 -5.377085 9 C s + 16 -4.616143 1 C px 34 -4.616143 2 C px + 142 -4.616143 8 C px 160 -4.616143 9 C px + + Vector 125 Occ=0.000000D+00 E= 8.808716D-01 Symmetry=b2g + MO Center= 1.5D-14, 2.6D-15, -1.3D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.034279 4 C pz 90 -5.034279 5 C pz + 63 -2.442171 4 C pz 81 2.442171 5 C pz + 54 -1.889902 3 C pz 108 1.889902 6 C pz + 126 1.889902 7 C pz 180 -1.889902 10 C pz + 18 -1.080003 1 C pz 36 1.080003 2 C pz + + Vector 126 Occ=0.000000D+00 E= 8.884989D-01 Symmetry=b1g + MO Center= 1.3D-11, -1.3D-10, -5.8D-18, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.764810 4 C py 89 -17.764810 5 C py + 15 -9.055759 1 C s 33 9.055759 2 C s + 141 9.055759 8 C s 159 -9.055759 9 C s + 51 7.854189 3 C s 105 -7.854189 6 C s + 123 7.854189 7 C s 177 -7.854189 10 C s + + Vector 127 Occ=0.000000D+00 E= 8.945129D-01 Symmetry=b2u + MO Center= -1.0D-11, 1.5D-11, 2.3D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.443521 1 C s 33 5.443521 2 C s + 141 -5.443521 8 C s 159 -5.443521 9 C s + 71 3.844990 4 C py 89 3.844990 5 C py + 17 2.554610 1 C py 35 2.554610 2 C py + 143 2.554610 8 C py 161 2.554610 9 C py + + Vector 128 Occ=0.000000D+00 E= 8.962457D-01 Symmetry=b3u + MO Center= -4.0D-11, 1.2D-10, 5.0D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.327070 1 C s 33 -23.327070 2 C s + 141 23.327070 8 C s 159 -23.327070 9 C s + 69 20.463812 4 C s 87 -20.463812 5 C s + 17 9.186554 1 C py 35 -9.186554 2 C py + 143 -9.186554 8 C py 161 9.186554 9 C py + + Vector 129 Occ=0.000000D+00 E= 9.031929D-01 Symmetry=b2u + MO Center= -4.2D-12, 4.3D-11, 5.0D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 25.501129 3 C s 105 25.501129 6 C s + 123 -25.501129 7 C s 177 -25.501129 10 C s + 15 -12.776919 1 C s 33 -12.776919 2 C s + 141 12.776919 8 C s 159 12.776919 9 C s + 71 9.223883 4 C py 89 9.223883 5 C py + + Vector 130 Occ=0.000000D+00 E= 9.097030D-01 Symmetry=ag + MO Center= 2.9D-13, 6.0D-13, 1.7D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.546674 3 C s 105 6.546674 6 C s + 123 6.546674 7 C s 177 6.546674 10 C s + 69 -6.513619 4 C s 87 -6.513619 5 C s + 15 -3.419670 1 C s 33 -3.419670 2 C s + 141 -3.419670 8 C s 159 -3.419670 9 C s + + Vector 131 Occ=0.000000D+00 E= 9.156078D-01 Symmetry=b1g + MO Center= 2.2D-13, 2.2D-12, -7.7D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 14.373395 3 C py 107 -14.373395 6 C py + 125 -14.373395 7 C py 179 14.373395 10 C py + 16 -11.234184 1 C px 34 -11.234184 2 C px + 142 11.234184 8 C px 160 11.234184 9 C px + 39 -9.825401 3 C s 93 9.825401 6 C s + + Vector 132 Occ=0.000000D+00 E= 9.387824D-01 Symmetry=b2u + MO Center= -4.1D-12, -3.1D-12, 7.5D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.560325 3 C s 105 11.560325 6 C s + 123 -11.560325 7 C s 177 -11.560325 10 C s + 15 -6.324847 1 C s 33 -6.324847 2 C s + 141 6.324847 8 C s 159 6.324847 9 C s + 71 3.981749 4 C py 89 3.981749 5 C py + + Vector 133 Occ=0.000000D+00 E= 9.841981D-01 Symmetry=b3u + MO Center= -1.6D-12, -4.0D-11, -7.8D-16, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 26.397779 4 C px 88 26.397779 5 C px + 16 -12.783397 1 C px 34 -12.783397 2 C px + 142 -12.783397 8 C px 160 -12.783397 9 C px + 53 12.674411 3 C py 107 -12.674411 6 C py + 125 12.674411 7 C py 179 -12.674411 10 C py + + Vector 134 Occ=0.000000D+00 E= 9.897378D-01 Symmetry=b1g + MO Center= 5.5D-13, 3.7D-11, -6.4D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.326079 4 C py 89 -15.326079 5 C py + 53 13.295222 3 C py 107 -13.295222 6 C py + 125 -13.295222 7 C py 179 13.295222 10 C py + 16 -11.034956 1 C px 34 -11.034956 2 C px + 142 11.034956 8 C px 160 11.034956 9 C px + + Vector 135 Occ=0.000000D+00 E= 1.092435D+00 Symmetry=b3u + MO Center= -2.1D-13, 6.2D-13, -2.7D-18, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 10.131815 4 C px 88 10.131815 5 C px + 53 7.283177 3 C py 107 -7.283177 6 C py + 125 7.283177 7 C py 179 -7.283177 10 C py + 69 -6.577844 4 C s 87 6.577844 5 C s + 57 5.888612 4 C s 75 -5.888612 5 C s + + Vector 136 Occ=0.000000D+00 E= 1.150797D+00 Symmetry=b2u + MO Center= 2.6D-12, -5.3D-12, 1.0D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.884149 3 C s 93 2.884149 6 C s + 111 -2.884149 7 C s 165 -2.884149 10 C s + 71 2.419863 4 C py 89 2.419863 5 C py + 62 2.404894 4 C py 80 2.404894 5 C py + 3 -1.703471 1 C s 21 -1.703471 2 C s + + Vector 137 Occ=0.000000D+00 E= 1.161140D+00 Symmetry=b1g + MO Center= -3.0D-12, 4.8D-13, -4.4D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.000814 3 C py 107 -7.000814 6 C py + 125 -7.000814 7 C py 179 7.000814 10 C py + 71 6.370059 4 C py 89 -6.370059 5 C py + 16 -5.843454 1 C px 34 -5.843454 2 C px + 142 5.843454 8 C px 160 5.843454 9 C px + + Vector 138 Occ=0.000000D+00 E= 1.193510D+00 Symmetry=ag + MO Center= -9.6D-13, 4.6D-12, 8.7D-19, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 9.372227 4 C s 75 9.372227 5 C s + 39 -5.250628 3 C s 93 -5.250628 6 C s + 111 -5.250628 7 C s 165 -5.250628 10 C s + 69 4.781439 4 C s 87 4.781439 5 C s + 51 -3.822200 3 C s 105 -3.822200 6 C s + + Vector 139 Occ=0.000000D+00 E= 1.215079D+00 Symmetry=b3g + MO Center= -2.3D-13, 4.3D-13, -6.3D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.218285 13 H pz 200 0.218285 14 H pz + 205 -0.218285 15 H pz 220 -0.218285 18 H pz + 65 0.195927 4 C d -1 83 0.195927 5 C d -1 + 49 0.193289 3 C d 1 103 -0.193289 6 C d 1 + 121 0.193289 7 C d 1 175 -0.193289 10 C d 1 + + Vector 140 Occ=0.000000D+00 E= 1.260797D+00 Symmetry=b1u + MO Center= -2.3D-13, 1.1D-14, 1.2D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.253990 11 H pz 190 0.253990 12 H pz + 210 0.253990 16 H pz 215 0.253990 17 H pz + 11 -0.229160 1 C d -1 29 -0.229160 2 C d -1 + 137 0.229160 8 C d -1 155 0.229160 9 C d -1 + 67 0.179396 4 C d 1 85 -0.179396 5 C d 1 + + Vector 141 Occ=0.000000D+00 E= 1.292611D+00 Symmetry=b1u + MO Center= -2.0D-14, 4.9D-13, -3.8D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.308037 4 C d 1 85 -0.308037 5 C d 1 + 13 0.260541 1 C d 1 31 -0.260541 2 C d 1 + 139 0.260541 8 C d 1 157 -0.260541 9 C d 1 + 47 0.184291 3 C d -1 101 0.184291 6 C d -1 + 119 -0.184291 7 C d -1 173 -0.184291 10 C d -1 + + Vector 142 Occ=0.000000D+00 E= 1.293130D+00 Symmetry=au + MO Center= 1.5D-13, 5.6D-13, -6.2D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.289798 13 H pz 200 -0.289798 14 H pz + 205 0.289798 15 H pz 220 -0.289798 18 H pz + 49 0.233021 3 C d 1 103 0.233021 6 C d 1 + 121 -0.233021 7 C d 1 175 -0.233021 10 C d 1 + 65 0.160005 4 C d -1 83 -0.160005 5 C d -1 + + Vector 143 Occ=0.000000D+00 E= 1.319573D+00 Symmetry=b3g + MO Center= -2.7D-13, -4.7D-13, 1.2D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.278228 4 C d -1 83 0.278228 5 C d -1 + 47 -0.244278 3 C d -1 101 -0.244278 6 C d -1 + 119 -0.244278 7 C d -1 173 -0.244278 10 C d -1 + 11 0.202817 1 C d -1 29 0.202817 2 C d -1 + 137 0.202817 8 C d -1 155 0.202817 9 C d -1 + + Vector 144 Occ=0.000000D+00 E= 1.323439D+00 Symmetry=ag + MO Center= 2.7D-13, -4.0D-12, -9.1D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.961297 3 C px 97 -2.961297 6 C px + 115 -2.961297 7 C px 169 2.961297 10 C px + 61 -2.488547 4 C px 79 2.488547 5 C px + 51 1.995625 3 C s 105 1.995625 6 C s + 123 1.995625 7 C s 177 1.995625 10 C s + + Vector 145 Occ=0.000000D+00 E= 1.324285D+00 Symmetry=b2g + MO Center= 1.5D-13, -3.7D-13, -1.8D-16, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.623130 4 C pz 90 -0.623130 5 C pz + 185 -0.241849 11 H pz 190 0.241849 12 H pz + 210 -0.241849 16 H pz 215 0.241849 17 H pz + 54 -0.221555 3 C pz 108 0.221555 6 C pz + 126 0.221555 7 C pz 180 -0.221555 10 C pz + + Vector 146 Occ=0.000000D+00 E= 1.333394D+00 Symmetry=b3g + MO Center= 8.0D-14, -9.2D-14, -1.4D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.269731 1 C d 1 31 -0.269731 2 C d 1 + 139 -0.269731 8 C d 1 157 0.269731 9 C d 1 + 185 -0.219518 11 H pz 190 -0.219518 12 H pz + 210 0.219518 16 H pz 215 0.219518 17 H pz + 195 0.207685 13 H pz 200 0.207685 14 H pz + + Vector 147 Occ=0.000000D+00 E= 1.345815D+00 Symmetry=b2u + MO Center= 2.5D-13, 4.5D-12, 1.1D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.890095 3 C s 93 5.890095 6 C s + 111 -5.890095 7 C s 165 -5.890095 10 C s + 62 4.956218 4 C py 80 4.956218 5 C py + 43 4.797865 3 C px 97 -4.797865 6 C px + 115 4.797865 7 C px 169 -4.797865 10 C px + + Vector 148 Occ=0.000000D+00 E= 1.380064D+00 Symmetry=b1u + MO Center= 6.1D-14, -3.6D-13, 1.1D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 -0.298722 13 H pz 200 -0.298722 14 H pz + 205 -0.298722 15 H pz 220 -0.298722 18 H pz + 67 0.276004 4 C d 1 85 -0.276004 5 C d 1 + 45 0.171405 3 C pz 99 0.171405 6 C pz + 117 0.171405 7 C pz 171 0.171405 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.385377D+00 Symmetry=au + MO Center= 2.7D-13, -1.7D-13, -4.1D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.257234 3 C d -1 65 -0.257824 4 C d -1 + 83 0.257824 5 C d -1 101 -0.257234 6 C d -1 + 119 -0.257234 7 C d -1 173 0.257234 10 C d -1 + 185 -0.232813 11 H pz 190 0.232813 12 H pz + 210 0.232813 16 H pz 215 -0.232813 17 H pz + + Vector 150 Occ=0.000000D+00 E= 1.408824D+00 Symmetry=b1g + MO Center= 8.3D-14, -1.3D-11, 4.4D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.817886 3 C py 107 -5.817886 6 C py + 125 -5.817886 7 C py 179 5.817886 10 C py + 62 -5.727861 4 C py 80 5.727861 5 C py + 16 -4.626965 1 C px 34 -4.626965 2 C px + 142 4.626965 8 C px 160 4.626965 9 C px + + Vector 151 Occ=0.000000D+00 E= 1.421264D+00 Symmetry=b3u + MO Center= 1.5D-12, 1.4D-11, 2.8D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 13.177705 4 C px 79 13.177705 5 C px + 15 10.634170 1 C s 33 -10.634170 2 C s + 69 10.596465 4 C s 87 -10.596465 5 C s + 141 10.634170 8 C s 159 -10.634170 9 C s + 39 6.855319 3 C s 93 -6.855319 6 C s + + Vector 152 Occ=0.000000D+00 E= 1.602377D+00 Symmetry=b3u + MO Center= 4.0D-14, -1.2D-12, 6.9D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 23.506495 4 C s 75 -23.506495 5 C s + 3 -12.976416 1 C s 21 12.976416 2 C s + 129 -12.976416 8 C s 147 12.976416 9 C s + 39 -10.250107 3 C s 93 10.250107 6 C s + 111 10.250107 7 C s 165 -10.250107 10 C s + + Vector 153 Occ=0.000000D+00 E= 1.659195D+00 Symmetry=b1g + MO Center= -5.3D-13, 9.5D-13, -1.3D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 18.675882 3 C s 93 -18.675882 6 C s + 111 18.675882 7 C s 165 -18.675882 10 C s + 62 18.171093 4 C py 80 -18.171093 5 C py + 3 14.509668 1 C s 21 -14.509668 2 C s + 129 -14.509668 8 C s 147 14.509668 9 C s + + Vector 154 Occ=0.000000D+00 E= 1.710377D+00 Symmetry=ag + MO Center= -9.7D-14, 3.5D-13, 6.5D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.889263 4 C s 87 4.889263 5 C s + 51 -2.562722 3 C s 105 -2.562722 6 C s + 123 -2.562722 7 C s 177 -2.562722 10 C s + 70 -0.672321 4 C px 88 0.672321 5 C px + 52 -0.624032 3 C px 53 -0.621392 3 C py + + Vector 155 Occ=0.000000D+00 E= 1.712184D+00 Symmetry=b2g + MO Center= -1.7D-14, -1.1D-13, -1.2D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.283678 4 C pz 81 -1.283678 5 C pz + 45 -0.861458 3 C pz 99 0.861458 6 C pz + 117 0.861458 7 C pz 171 -0.861458 10 C pz + 9 -0.714098 1 C pz 27 0.714098 2 C pz + 135 -0.714098 8 C pz 153 0.714098 9 C pz + + Vector 156 Occ=0.000000D+00 E= 1.721830D+00 Symmetry=b2u + MO Center= -2.2D-13, 9.5D-13, 1.4D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.266281 3 C s 105 1.266281 6 C s + 123 -1.266281 7 C s 177 -1.266281 10 C s + 44 -0.834118 3 C py 98 -0.834118 6 C py + 116 -0.834118 7 C py 170 -0.834118 10 C py + 15 -0.746014 1 C s 33 -0.746014 2 C s + + Vector 157 Occ=0.000000D+00 E= 1.753339D+00 Symmetry=ag + MO Center= 5.9D-14, -5.7D-13, 3.8D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.925861 4 C s 87 1.925861 5 C s + 51 -0.886637 3 C s 105 -0.886637 6 C s + 123 -0.886637 7 C s 177 -0.886637 10 C s + 3 -0.699730 1 C s 21 -0.699730 2 C s + 39 0.698884 3 C s 93 0.698884 6 C s + + Vector 158 Occ=0.000000D+00 E= 1.756785D+00 Symmetry=au + MO Center= 4.7D-14, 4.1D-13, -3.4D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.690432 1 C pz 27 -0.690432 2 C pz + 135 -0.690432 8 C pz 153 0.690432 9 C pz + 18 -0.464789 1 C pz 36 0.464789 2 C pz + 144 0.464789 8 C pz 162 -0.464789 9 C pz + 45 0.448644 3 C pz 99 -0.448644 6 C pz + + Vector 159 Occ=0.000000D+00 E= 1.780813D+00 Symmetry=b1u + MO Center= 3.3D-14, 9.5D-14, -3.8D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.471925 3 C pz 99 0.471925 6 C pz + 117 0.471925 7 C pz 171 0.471925 10 C pz + 63 -0.415924 4 C pz 81 -0.415924 5 C pz + 67 -0.388362 4 C d 1 85 0.388362 5 C d 1 + 195 -0.286522 13 H pz 200 -0.286522 14 H pz + + Vector 160 Occ=0.000000D+00 E= 1.819080D+00 Symmetry=b2g + MO Center= 1.7D-14, -2.7D-13, -1.1D-16, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.671644 4 C pz 90 -0.671644 5 C pz + 63 -0.528639 4 C pz 81 0.528639 5 C pz + 9 -0.360251 1 C pz 27 0.360251 2 C pz + 135 -0.360251 8 C pz 153 0.360251 9 C pz + 47 0.353278 3 C d -1 101 -0.353278 6 C d -1 + + Vector 161 Occ=0.000000D+00 E= 1.820336D+00 Symmetry=b2u + MO Center= -1.8D-12, -2.4D-11, 7.5D-17, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.488023 3 C s 105 3.488023 6 C s + 123 -3.488023 7 C s 177 -3.488023 10 C s + 15 -2.096123 1 C s 33 -2.096123 2 C s + 141 2.096123 8 C s 159 2.096123 9 C s + 71 1.485622 4 C py 89 1.485622 5 C py + + Vector 162 Occ=0.000000D+00 E= 1.822525D+00 Symmetry=b1g + MO Center= -2.7D-12, 4.4D-14, 2.5D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.690890 4 C py 89 -5.690890 5 C py + 39 4.561977 3 C s 93 -4.561977 6 C s + 111 4.561977 7 C s 165 -4.561977 10 C s + 3 4.451482 1 C s 21 -4.451482 2 C s + 129 -4.451482 8 C s 147 4.451482 9 C s + + Vector 163 Occ=0.000000D+00 E= 1.829576D+00 Symmetry=ag + MO Center= 2.5D-14, 2.5D-11, -1.5D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.457239 4 C s 87 9.457239 5 C s + 51 -5.445676 3 C s 105 -5.445676 6 C s + 123 -5.445676 7 C s 177 -5.445676 10 C s + 70 -2.180311 4 C px 88 2.180311 5 C px + 57 1.534397 4 C s 75 1.534397 5 C s + + Vector 164 Occ=0.000000D+00 E= 1.836827D+00 Symmetry=b2u + MO Center= 4.3D-12, 1.0D-12, 9.5D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.603960 1 C s 33 2.603960 2 C s + 141 -2.603960 8 C s 159 -2.603960 9 C s + 51 -2.353891 3 C s 105 -2.353891 6 C s + 123 2.353891 7 C s 177 2.353891 10 C s + 39 2.172420 3 C s 93 2.172420 6 C s + + Vector 165 Occ=0.000000D+00 E= 1.838112D+00 Symmetry=b3g + MO Center= -6.2D-14, -9.0D-14, -1.2D-15, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.403657 4 C d -1 83 0.403657 5 C d -1 + 45 0.368488 3 C pz 99 0.368488 6 C pz + 117 -0.368488 7 C pz 171 -0.368488 10 C pz + 195 -0.357444 13 H pz 200 -0.357444 14 H pz + 205 0.357444 15 H pz 220 0.357444 18 H pz + + Vector 166 Occ=0.000000D+00 E= 1.862284D+00 Symmetry=ag + MO Center= 3.6D-15, -2.4D-12, 5.1D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.728703 3 C s 105 2.728703 6 C s + 123 2.728703 7 C s 177 2.728703 10 C s + 15 -2.376599 1 C s 33 -2.376599 2 C s + 141 -2.376599 8 C s 159 -2.376599 9 C s + 44 0.864785 3 C py 98 0.864785 6 C py + + Vector 167 Occ=0.000000D+00 E= 1.878352D+00 Symmetry=b1g + MO Center= 9.7D-13, 5.2D-14, 8.0D-17, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.219659 3 C s 93 -6.219659 6 C s + 111 6.219659 7 C s 165 -6.219659 10 C s + 62 5.832668 4 C py 80 -5.832668 5 C py + 71 4.560521 4 C py 89 -4.560521 5 C py + 15 -2.194530 1 C s 33 2.194530 2 C s + + Vector 168 Occ=0.000000D+00 E= 1.882034D+00 Symmetry=b3u + MO Center= -3.8D-13, 6.2D-13, 7.3D-17, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 8.611501 4 C px 88 8.611501 5 C px + 69 4.361552 4 C s 87 -4.361552 5 C s + 15 4.212943 1 C s 33 -4.212943 2 C s + 141 4.212943 8 C s 159 -4.212943 9 C s + 51 3.725292 3 C s 105 -3.725292 6 C s + + Vector 169 Occ=0.000000D+00 E= 1.884420D+00 Symmetry=b3u + MO Center= 3.8D-15, -1.5D-13, 7.9D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.431718 1 C s 33 -4.431718 2 C s + 141 4.431718 8 C s 159 -4.431718 9 C s + 16 -2.766636 1 C px 34 -2.766636 2 C px + 142 -2.766636 8 C px 160 -2.766636 9 C px + 70 2.712436 4 C px 88 2.712436 5 C px + + Vector 170 Occ=0.000000D+00 E= 1.896848D+00 Symmetry=b2u + MO Center= 1.1D-13, -8.0D-13, 2.3D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.814173 1 C s 21 2.814173 2 C s + 129 -2.814173 8 C s 147 -2.814173 9 C s + 39 -2.193046 3 C s 93 -2.193046 6 C s + 111 2.193046 7 C s 165 2.193046 10 C s + 44 1.745161 3 C py 98 1.745161 6 C py + + Vector 171 Occ=0.000000D+00 E= 1.972560D+00 Symmetry=au + MO Center= -6.6D-13, 6.2D-14, 1.6D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.363021 13 H pz 200 -0.363021 14 H pz + 205 0.363021 15 H pz 220 -0.363021 18 H pz + 49 -0.265861 3 C d 1 103 -0.265861 6 C d 1 + 121 0.265861 7 C d 1 175 0.265861 10 C d 1 + 65 -0.255552 4 C d -1 83 0.255552 5 C d -1 + + Vector 172 Occ=0.000000D+00 E= 1.983222D+00 Symmetry=b3g + MO Center= 6.4D-13, 1.2D-11, 1.1D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.408104 11 H pz 190 0.408104 12 H pz + 210 -0.408104 16 H pz 215 -0.408104 17 H pz + 11 0.270058 1 C d -1 29 0.270058 2 C d -1 + 137 0.270058 8 C d -1 155 0.270058 9 C d -1 + 13 0.220372 1 C d 1 31 -0.220372 2 C d 1 + + Vector 173 Occ=0.000000D+00 E= 1.985458D+00 Symmetry=b1u + MO Center= -1.2D-13, -1.2D-11, -1.2D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.395338 11 H pz 190 0.395338 12 H pz + 210 0.395338 16 H pz 215 0.395338 17 H pz + 11 0.288443 1 C d -1 29 0.288443 2 C d -1 + 137 -0.288443 8 C d -1 155 -0.288443 9 C d -1 + 195 0.225670 13 H pz 200 0.225670 14 H pz + + Vector 174 Occ=0.000000D+00 E= 1.994367D+00 Symmetry=ag + MO Center= -2.0D-13, -2.5D-15, 2.8D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.647386 4 C s 75 4.647386 5 C s + 69 -2.991151 4 C s 87 -2.991151 5 C s + 61 -2.623165 4 C px 79 2.623165 5 C px + 44 -2.217181 3 C py 98 -2.217181 6 C py + 116 2.217181 7 C py 170 2.217181 10 C py + + Vector 175 Occ=0.000000D+00 E= 2.001538D+00 Symmetry=b3u + MO Center= -8.1D-14, -5.2D-14, -6.9D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.671322 1 C s 33 -7.671322 2 C s + 69 7.698764 4 C s 87 -7.698764 5 C s + 141 7.671322 8 C s 159 -7.671322 9 C s + 57 -3.342404 4 C s 75 3.342404 5 C s + 17 2.873339 1 C py 35 -2.873339 2 C py + + Vector 176 Occ=0.000000D+00 E= 2.057977D+00 Symmetry=ag + MO Center= 8.7D-13, 5.4D-13, 6.8D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.834431 4 C s 87 9.834431 5 C s + 51 -8.082883 3 C s 105 -8.082883 6 C s + 123 -8.082883 7 C s 177 -8.082883 10 C s + 15 3.160040 1 C s 33 3.160040 2 C s + 141 3.160040 8 C s 159 3.160040 9 C s + + Vector 177 Occ=0.000000D+00 E= 2.077701D+00 Symmetry=b2g + MO Center= -1.8D-14, -7.2D-14, 1.1D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.938540 4 C pz 90 -0.938540 5 C pz + 49 -0.387098 3 C d 1 103 -0.387098 6 C d 1 + 121 -0.387098 7 C d 1 175 -0.387098 10 C d 1 + 195 0.350645 13 H pz 200 -0.350645 14 H pz + 205 -0.350645 15 H pz 220 0.350645 18 H pz + + Vector 178 Occ=0.000000D+00 E= 2.114646D+00 Symmetry=b2u + MO Center= 3.8D-13, 1.5D-13, 3.7D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.989324 3 C s 105 10.989324 6 C s + 123 -10.989324 7 C s 177 -10.989324 10 C s + 15 -5.679927 1 C s 33 -5.679927 2 C s + 141 5.679927 8 C s 159 5.679927 9 C s + 71 4.454137 4 C py 89 4.454137 5 C py + + Vector 179 Occ=0.000000D+00 E= 2.150640D+00 Symmetry=b1g + MO Center= -2.1D-12, -5.3D-12, 3.5D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.951690 4 C py 80 -5.951690 5 C py + 71 4.789744 4 C py 89 -4.789744 5 C py + 44 3.467363 3 C py 51 3.454760 3 C s + 98 -3.467363 6 C py 105 -3.454760 6 C s + 116 -3.467363 7 C py 123 3.454760 7 C s + + Vector 180 Occ=0.000000D+00 E= 2.178416D+00 Symmetry=b3u + MO Center= -1.0D-13, 5.8D-12, 1.9D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.613069 4 C px 88 16.613069 5 C px + 53 9.088246 3 C py 107 -9.088246 6 C py + 125 9.088246 7 C py 179 -9.088246 10 C py + 16 -8.678019 1 C px 34 -8.678019 2 C px + 142 -8.678019 8 C px 160 -8.678019 9 C px + + Vector 181 Occ=0.000000D+00 E= 2.187359D+00 Symmetry=b1g + MO Center= -1.2D-11, 2.5D-12, 1.8D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.016674 3 C py 107 -6.016674 6 C py + 125 -6.016674 7 C py 179 6.016674 10 C py + 16 -4.438993 1 C px 34 -4.438993 2 C px + 142 4.438993 8 C px 160 4.438993 9 C px + 71 2.321748 4 C py 89 -2.321748 5 C py + + Vector 182 Occ=0.000000D+00 E= 2.188389D+00 Symmetry=b2u + MO Center= 1.3D-11, -2.2D-14, 2.5D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.538437 3 C s 105 5.538437 6 C s + 123 -5.538437 7 C s 177 -5.538437 10 C s + 15 -3.530910 1 C s 33 -3.530910 2 C s + 141 3.530910 8 C s 159 3.530910 9 C s + 52 2.358121 3 C px 106 -2.358121 6 C px + + Vector 183 Occ=0.000000D+00 E= 2.204244D+00 Symmetry=b1u + MO Center= 9.2D-14, 6.8D-14, 4.3D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.353714 3 C d 1 103 0.353714 6 C d 1 + 121 0.353714 7 C d 1 175 -0.353714 10 C d 1 + 47 0.321751 3 C d -1 101 0.321751 6 C d -1 + 119 -0.321751 7 C d -1 173 -0.321751 10 C d -1 + 195 0.251356 13 H pz 200 0.251356 14 H pz + + Vector 184 Occ=0.000000D+00 E= 2.204412D+00 Symmetry=ag + MO Center= 1.0D-12, 1.8D-13, -4.3D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.271674 4 C s 75 4.271674 5 C s + 3 -1.785147 1 C s 21 -1.785147 2 C s + 44 -1.783652 3 C py 98 -1.783652 6 C py + 116 1.783652 7 C py 129 -1.785147 8 C s + 147 -1.785147 9 C s 170 1.783652 10 C py + + Vector 185 Occ=0.000000D+00 E= 2.205088D+00 Symmetry=b3u + MO Center= -8.1D-13, -4.2D-12, 9.7D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.850074 4 C s 75 -2.850074 5 C s + 61 2.417460 4 C px 79 2.417460 5 C px + 3 -2.169034 1 C s 21 2.169034 2 C s + 129 -2.169034 8 C s 147 2.169034 9 C s + 69 -2.147529 4 C s 87 2.147529 5 C s + + Vector 186 Occ=0.000000D+00 E= 2.263277D+00 Symmetry=b1g + MO Center= -4.9D-13, 5.1D-13, 1.2D-17, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 12.237562 4 C py 89 -12.237562 5 C py + 53 8.321658 3 C py 107 -8.321658 6 C py + 125 -8.321658 7 C py 179 8.321658 10 C py + 16 -7.292492 1 C px 34 -7.292492 2 C px + 142 7.292492 8 C px 160 7.292492 9 C px + + Vector 187 Occ=0.000000D+00 E= 2.270078D+00 Symmetry=b2u + MO Center= 5.2D-14, 8.5D-14, 2.7D-18, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.652891 3 C s 105 2.652891 6 C s + 123 -2.652891 7 C s 177 -2.652891 10 C s + 62 2.220513 4 C py 80 2.220513 5 C py + 3 2.164291 1 C s 21 2.164291 2 C s + 129 -2.164291 8 C s 147 -2.164291 9 C s + + Vector 188 Occ=0.000000D+00 E= 2.279871D+00 Symmetry=b2g + MO Center= -1.8D-14, 1.5D-13, -7.3D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.647455 4 C d 1 85 0.647455 5 C d 1 + 72 0.549545 4 C pz 90 -0.549545 5 C pz + 13 0.288298 1 C d 1 31 0.288298 2 C d 1 + 139 0.288298 8 C d 1 157 0.288298 9 C d 1 + 11 -0.246513 1 C d -1 29 0.246513 2 C d -1 + + Vector 189 Occ=0.000000D+00 E= 2.320162D+00 Symmetry=b3g + MO Center= 3.4D-14, 5.1D-13, 1.3D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.442605 3 C d -1 101 0.442605 6 C d -1 + 119 0.442605 7 C d -1 173 0.442605 10 C d -1 + 11 0.334922 1 C d -1 29 0.334922 2 C d -1 + 137 0.334922 8 C d -1 155 0.334922 9 C d -1 + 65 0.262132 4 C d -1 83 0.262132 5 C d -1 + + Vector 190 Occ=0.000000D+00 E= 2.322875D+00 Symmetry=au + MO Center= -9.8D-14, -9.0D-15, 2.6D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.470519 1 C d 1 31 0.470519 2 C d 1 + 139 -0.470519 8 C d 1 157 -0.470519 9 C d 1 + 65 -0.395482 4 C d -1 83 0.395482 5 C d -1 + 185 0.195276 11 H pz 190 -0.195276 12 H pz + 210 -0.195276 16 H pz 215 0.195276 17 H pz + + Vector 191 Occ=0.000000D+00 E= 2.385300D+00 Symmetry=b3u + MO Center= -2.0D-14, 8.1D-12, -6.8D-19, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.690855 4 C s 87 -7.690855 5 C s + 15 7.422084 1 C s 33 -7.422084 2 C s + 141 7.422084 8 C s 159 -7.422084 9 C s + 61 6.970953 4 C px 79 6.970953 5 C px + 39 3.769643 3 C s 93 -3.769643 6 C s + + Vector 192 Occ=0.000000D+00 E= 2.393943D+00 Symmetry=b1u + MO Center= -5.4D-14, -3.8D-13, 3.8D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.379203 3 C d -1 101 0.379203 6 C d -1 + 119 -0.379203 7 C d -1 173 -0.379203 10 C d -1 + 11 0.347466 1 C d -1 29 0.347466 2 C d -1 + 137 -0.347466 8 C d -1 155 -0.347466 9 C d -1 + 49 0.294922 3 C d 1 103 -0.294922 6 C d 1 + + Vector 193 Occ=0.000000D+00 E= 2.414622D+00 Symmetry=b1g + MO Center= -1.1D-13, -8.0D-12, 2.4D-18, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.578041 3 C py 107 -2.578041 6 C py + 125 -2.578041 7 C py 179 2.578041 10 C py + 71 2.115233 4 C py 89 -2.115233 5 C py + 16 -1.425872 1 C px 34 -1.425872 2 C px + 142 1.425872 8 C px 160 1.425872 9 C px + + Vector 194 Occ=0.000000D+00 E= 2.426140D+00 Symmetry=ag + MO Center= 8.3D-14, -3.3D-13, -4.9D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.270127 4 C s 87 -4.270127 5 C s + 51 3.898076 3 C s 105 3.898076 6 C s + 123 3.898076 7 C s 177 3.898076 10 C s + 57 -2.577363 4 C s 75 -2.577363 5 C s + 15 -1.760964 1 C s 33 -1.760964 2 C s + + Vector 195 Occ=0.000000D+00 E= 2.428620D+00 Symmetry=b3g + MO Center= -6.3D-14, -2.2D-13, 3.4D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.457479 4 C d -1 83 -0.457479 5 C d -1 + 49 0.437330 3 C d 1 103 -0.437330 6 C d 1 + 121 0.437330 7 C d 1 175 -0.437330 10 C d 1 + 195 -0.229399 13 H pz 200 -0.229399 14 H pz + 205 0.229399 15 H pz 220 0.229399 18 H pz + + Vector 196 Occ=0.000000D+00 E= 2.480153D+00 Symmetry=b2g + MO Center= 6.7D-14, 1.7D-13, -7.0D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.427178 1 C d 1 31 0.427178 2 C d 1 + 139 0.427178 8 C d 1 157 0.427178 9 C d 1 + 72 0.419342 4 C pz 90 -0.419342 5 C pz + 11 0.310670 1 C d -1 29 -0.310670 2 C d -1 + 137 -0.310670 8 C d -1 155 0.310670 9 C d -1 + + Vector 197 Occ=0.000000D+00 E= 2.532991D+00 Symmetry=au + MO Center= 1.2D-13, -8.6D-14, 1.2D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.468141 1 C d -1 29 -0.468141 2 C d -1 + 137 0.468141 8 C d -1 155 -0.468141 9 C d -1 + 49 -0.302458 3 C d 1 103 -0.302458 6 C d 1 + 121 0.302458 7 C d 1 175 0.302458 10 C d 1 + 47 -0.260465 3 C d -1 101 0.260465 6 C d -1 + + Vector 198 Occ=0.000000D+00 E= 2.575432D+00 Symmetry=b3u + MO Center= -2.8D-13, 1.2D-14, 1.2D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 7.986178 4 C s 75 -7.986178 5 C s + 15 -5.635857 1 C s 33 5.635857 2 C s + 141 -5.635857 8 C s 159 5.635857 9 C s + 69 -4.572213 4 C s 87 4.572213 5 C s + 61 3.575538 4 C px 79 3.575538 5 C px + + Vector 199 Occ=0.000000D+00 E= 2.631616D+00 Symmetry=b2u + MO Center= -3.9D-14, 2.2D-14, -5.2D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 3.472801 3 C s 93 3.472801 6 C s + 111 -3.472801 7 C s 165 -3.472801 10 C s + 51 -2.215675 3 C s 105 -2.215675 6 C s + 123 2.215675 7 C s 177 2.215675 10 C s + 62 1.965689 4 C py 80 1.965689 5 C py + + Vector 200 Occ=0.000000D+00 E= 2.644136D+00 Symmetry=b1g + MO Center= -3.8D-15, 3.7D-14, 1.1D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.187769 1 C s 21 -3.187769 2 C s + 129 -3.187769 8 C s 147 3.187769 9 C s + 71 1.926810 4 C py 89 -1.926810 5 C py + 15 -1.899508 1 C s 33 1.899508 2 C s + 141 1.899508 8 C s 159 -1.899508 9 C s + + Vector 201 Occ=0.000000D+00 E= 2.658319D+00 Symmetry=au + MO Center= 5.0D-14, 1.8D-14, -1.6D-17, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.523833 4 C d -1 83 -0.523833 5 C d -1 + 13 0.346552 1 C d 1 31 0.346552 2 C d 1 + 139 -0.346552 8 C d 1 157 -0.346552 9 C d 1 + 47 0.323557 3 C d -1 101 -0.323557 6 C d -1 + 119 -0.323557 7 C d -1 173 0.323557 10 C d -1 + + Vector 202 Occ=0.000000D+00 E= 2.679534D+00 Symmetry=ag + MO Center= 3.1D-14, 3.1D-14, -3.5D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.912780 4 C s 75 3.912780 5 C s + 39 -3.345206 3 C s 93 -3.345206 6 C s + 111 -3.345206 7 C s 165 -3.345206 10 C s + 51 1.598554 3 C s 105 1.598554 6 C s + 123 1.598554 7 C s 177 1.598554 10 C s + + Vector 203 Occ=0.000000D+00 E= 2.695130D+00 Symmetry=b2g + MO Center= 5.9D-14, -2.9D-13, 1.9D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.518304 4 C d 1 85 0.518304 5 C d 1 + 47 -0.382564 3 C d -1 101 0.382564 6 C d -1 + 119 -0.382564 7 C d -1 173 0.382564 10 C d -1 + 11 0.290204 1 C d -1 29 -0.290204 2 C d -1 + 137 -0.290204 8 C d -1 155 0.290204 9 C d -1 + + Vector 204 Occ=0.000000D+00 E= 2.759387D+00 Symmetry=b2u + MO Center= 1.7D-13, -1.1D-14, -5.7D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.398224 3 C s 105 3.398224 6 C s + 123 -3.398224 7 C s 177 -3.398224 10 C s + 71 1.345066 4 C py 89 1.345066 5 C py + 52 1.180268 3 C px 106 -1.180268 6 C px + 124 1.180268 7 C px 178 -1.180268 10 C px + + Vector 205 Occ=0.000000D+00 E= 2.784891D+00 Symmetry=ag + MO Center= 9.6D-14, 8.5D-13, -8.3D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.660587 4 C s 87 1.660587 5 C s + 51 -1.314439 3 C s 105 -1.314439 6 C s + 123 -1.314439 7 C s 177 -1.314439 10 C s + 3 -0.814729 1 C s 21 -0.814729 2 C s + 129 -0.814729 8 C s 147 -0.814729 9 C s + + Vector 206 Occ=0.000000D+00 E= 2.801749D+00 Symmetry=b2u + MO Center= 3.1D-13, -8.2D-13, -1.0D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.466565 4 C py 89 1.466565 5 C py + 15 1.168784 1 C s 33 1.168784 2 C s + 141 -1.168784 8 C s 159 -1.168784 9 C s + 182 0.822543 11 H s 187 0.822543 12 H s + 207 -0.822543 16 H s 212 -0.822543 17 H s + + Vector 207 Occ=0.000000D+00 E= 2.812607D+00 Symmetry=b3u + MO Center= -2.7D-13, -6.5D-14, -1.0D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.846896 4 C px 79 2.846896 5 C px + 15 -1.628670 1 C s 33 1.628670 2 C s + 141 -1.628670 8 C s 159 1.628670 9 C s + 3 1.313017 1 C s 21 -1.313017 2 C s + 129 1.313017 8 C s 147 -1.313017 9 C s + + Vector 208 Occ=0.000000D+00 E= 2.828794D+00 Symmetry=b1g + MO Center= -2.3D-13, 2.0D-12, -7.7D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.417922 3 C py 107 -4.417922 6 C py + 125 -4.417922 7 C py 179 4.417922 10 C py + 16 -3.549286 1 C px 34 -3.549286 2 C px + 142 3.549286 8 C px 160 3.549286 9 C px + 71 3.487946 4 C py 89 -3.487946 5 C py + + Vector 209 Occ=0.000000D+00 E= 2.914790D+00 Symmetry=b3u + MO Center= -5.4D-14, -2.0D-12, -7.9D-18, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.065522 4 C s 75 -6.065522 5 C s + 39 -4.625900 3 C s 93 4.625900 6 C s + 111 4.625900 7 C s 165 -4.625900 10 C s + 3 -4.068715 1 C s 21 4.068715 2 C s + 129 -4.068715 8 C s 147 4.068715 9 C s + + Vector 210 Occ=0.000000D+00 E= 2.923631D+00 Symmetry=ag + MO Center= -5.4D-14, 6.5D-14, -1.1D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.779483 1 C s 33 1.779483 2 C s + 141 1.779483 8 C s 159 1.779483 9 C s + 51 -1.379014 3 C s 105 -1.379014 6 C s + 123 -1.379014 7 C s 177 -1.379014 10 C s + 70 0.785693 4 C px 88 -0.785693 5 C px + + Vector 211 Occ=0.000000D+00 E= 2.950491D+00 Symmetry=b3u + MO Center= 2.4D-14, 4.8D-13, -3.4D-17, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.633744 1 C s 33 -4.633744 2 C s + 141 4.633744 8 C s 159 -4.633744 9 C s + 61 4.500471 4 C px 79 4.500471 5 C px + 69 3.579039 4 C s 87 -3.579039 5 C s + 57 3.396935 4 C s 75 -3.396935 5 C s + + Vector 212 Occ=0.000000D+00 E= 3.015467D+00 Symmetry=b1g + MO Center= 1.7D-14, 4.1D-14, -3.1D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 2.303725 4 C py 80 -2.303725 5 C py + 53 -2.060661 3 C py 107 2.060661 6 C py + 125 2.060661 7 C py 179 -2.060661 10 C py + 39 1.724153 3 C s 93 -1.724153 6 C s + 111 1.724153 7 C s 165 -1.724153 10 C s + + Vector 213 Occ=0.000000D+00 E= 3.106611D+00 Symmetry=b1g + MO Center= -1.1D-14, -2.7D-13, 4.4D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.243719 1 C px 34 1.243719 2 C px + 142 -1.243719 8 C px 160 -1.243719 9 C px + 53 -1.226365 3 C py 107 1.226365 6 C py + 125 1.226365 7 C py 179 -1.226365 10 C py + 51 0.918427 3 C s 105 -0.918427 6 C s + + Vector 214 Occ=0.000000D+00 E= 3.147055D+00 Symmetry=b2u + MO Center= -1.6D-13, 2.0D-12, -2.1D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.988976 3 C s 105 3.988976 6 C s + 123 -3.988976 7 C s 177 -3.988976 10 C s + 15 -2.386874 1 C s 33 -2.386874 2 C s + 141 2.386874 8 C s 159 2.386874 9 C s + 52 1.529597 3 C px 106 -1.529597 6 C px + + Vector 215 Occ=0.000000D+00 E= 3.171880D+00 Symmetry=ag + MO Center= 4.7D-14, -2.0D-12, -7.1D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.556841 4 C s 87 -2.556841 5 C s + 51 2.457432 3 C s 105 2.457432 6 C s + 123 2.457432 7 C s 177 2.457432 10 C s + 15 -1.181587 1 C s 33 -1.181587 2 C s + 141 -1.181587 8 C s 159 -1.181587 9 C s + + Vector 216 Occ=0.000000D+00 E= 3.265828D+00 Symmetry=b3u + MO Center= 1.4D-14, -2.5D-14, -4.4D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.607530 1 C s 33 -2.607530 2 C s + 141 2.607530 8 C s 159 -2.607530 9 C s + 69 2.364871 4 C s 87 -2.364871 5 C s + 61 -1.584697 4 C px 79 -1.584697 5 C px + 57 -1.200042 4 C s 75 1.200042 5 C s + + Vector 217 Occ=0.000000D+00 E= 3.556796D+00 Symmetry=b3u + MO Center= 1.3D-14, 1.2D-13, 1.2D-18, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -2.439153 4 C s 75 2.439153 5 C s + 15 2.388874 1 C s 33 -2.388874 2 C s + 141 2.388874 8 C s 159 -2.388874 9 C s + 69 2.349188 4 C s 87 -2.349188 5 C s + 3 1.379211 1 C s 21 -1.379211 2 C s + + Vector 218 Occ=0.000000D+00 E= 3.674348D+00 Symmetry=b1g + MO Center= 1.5D-14, -1.8D-13, 1.2D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.175140 3 C s 93 -2.175140 6 C s + 111 2.175140 7 C s 165 -2.175140 10 C s + 3 1.980839 1 C s 21 -1.980839 2 C s + 129 -1.980839 8 C s 147 1.980839 9 C s + 62 1.878989 4 C py 80 -1.878989 5 C py + + + center of mass + -------------- + x = -0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 1465.336742053700 -0.000000000000 0.000000000000 + -0.000000000000 578.827783245089 0.000000000000 + 0.000000000000 0.000000000000 2044.164525298789 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 + + 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 -38.489405 -191.494399 -191.494399 344.499392 + 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 -38.308003 -431.415895 -431.415895 824.523787 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -48.303908 -24.151954 -24.151954 0.000000 + + Line search: + step= 1.00 grad=-1.5D-04 hess= 7.1D-05 energy= -385.445324 mode=accept + new step= 1.00 predicted energy= -385.445324 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.70960758 -2.43110951 0.00000000 + 2 C 6.0000 -0.70960758 -2.43110951 0.00000000 + 3 C 6.0000 -1.40236418 -1.24487551 0.00000000 + 4 C 6.0000 -0.71246590 0.00000000 0.00000000 + 5 C 6.0000 0.71246590 0.00000000 0.00000000 + 6 C 6.0000 1.40236418 -1.24487551 0.00000000 + 7 C 6.0000 1.40236418 1.24487551 0.00000000 + 8 C 6.0000 0.70960758 2.43110951 0.00000000 + 9 C 6.0000 -0.70960758 2.43110951 0.00000000 + 10 C 6.0000 -1.40236418 1.24487551 0.00000000 + 11 H 1.0000 1.24653087 -3.38035687 0.00000000 + 12 H 1.0000 -1.24653087 -3.38035687 0.00000000 + 13 H 1.0000 -2.49394182 -1.23922919 0.00000000 + 14 H 1.0000 2.49394182 -1.23922919 0.00000000 + 15 H 1.0000 2.49394182 1.23922919 0.00000000 + 16 H 1.0000 1.24653087 3.38035687 0.00000000 + 17 H 1.0000 -1.24653087 3.38035687 0.00000000 + 18 H 1.0000 -2.49394182 1.23922919 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 457.2983663154 + + 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 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + + The DFT is already converged + + Total DFT energy = -385.445324420253 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + 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. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + 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 50 iters 50 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 + + + + NWChem DFT Gradient Module + -------------------------- + + + naphthalene in ma-SVP basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.340964 -4.594131 0.000000 0.000653 0.000088 0.000000 + 2 C -1.340964 -4.594131 0.000000 -0.000653 0.000088 0.000000 + 3 C -2.650084 -2.352474 0.000000 -0.000341 -0.000413 0.000000 + 4 C -1.346365 0.000000 0.000000 0.000637 0.000000 0.000000 + 5 C 1.346365 0.000000 0.000000 -0.000637 0.000000 0.000000 + 6 C 2.650084 -2.352474 0.000000 0.000341 -0.000413 0.000000 + 7 C 2.650084 2.352474 0.000000 0.000341 0.000413 -0.000000 + 8 C 1.340964 4.594131 0.000000 0.000653 -0.000088 0.000000 + 9 C -1.340964 4.594131 0.000000 -0.000653 -0.000088 0.000000 + 10 C -2.650084 2.352474 0.000000 -0.000341 0.000413 0.000000 + 11 H 2.355602 -6.387948 0.000000 -0.000229 -0.000044 0.000000 + 12 H -2.355602 -6.387948 0.000000 0.000229 -0.000044 0.000000 + 13 H -4.712867 -2.341804 0.000000 0.000092 0.000100 0.000000 + 14 H 4.712867 -2.341804 0.000000 -0.000092 0.000100 0.000000 + 15 H 4.712867 2.341804 0.000000 -0.000092 -0.000100 0.000000 + 16 H 2.355602 6.387948 0.000000 -0.000229 0.000044 0.000000 + 17 H -2.355602 6.387948 0.000000 0.000229 0.000044 0.000000 + 18 H -4.712867 2.341804 0.000000 0.000092 -0.000100 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 1.78 | + ---------------------------------------- + | WALL | 0.00 | 1.78 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -385.44532442 -8.3D-05 0.00040 0.00011 0.00398 0.00932 27.9 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.41922 0.00040 + 2 Stretch 1 6 1.37370 -0.00005 + 3 Stretch 1 11 1.09058 -0.00007 + 4 Stretch 2 3 1.37370 -0.00005 + 5 Stretch 2 12 1.09058 -0.00007 + 6 Stretch 3 4 1.42326 0.00037 + 7 Stretch 3 13 1.09159 -0.00009 + 8 Stretch 4 5 1.42493 -0.00010 + 9 Stretch 4 10 1.42326 0.00037 + 10 Stretch 5 6 1.42326 0.00037 + 11 Stretch 5 7 1.42326 0.00037 + 12 Stretch 6 14 1.09159 -0.00009 + 13 Stretch 7 8 1.37370 -0.00005 + 14 Stretch 7 15 1.09159 -0.00009 + 15 Stretch 8 9 1.41922 0.00040 + 16 Stretch 8 16 1.09058 -0.00007 + 17 Stretch 9 10 1.37370 -0.00005 + 18 Stretch 9 17 1.09058 -0.00007 + 19 Stretch 10 18 1.09159 -0.00009 + 20 Bend 1 2 3 120.28478 0.00000 + 21 Bend 1 2 12 119.49383 -0.00012 + 22 Bend 1 6 5 120.72041 -0.00005 + 23 Bend 1 6 14 120.58115 0.00008 + 24 Bend 2 1 6 120.28478 0.00000 + 25 Bend 2 1 11 119.49383 -0.00012 + 26 Bend 2 3 4 120.72041 -0.00005 + 27 Bend 2 3 13 120.58115 0.00008 + 28 Bend 3 2 12 120.22139 0.00012 + 29 Bend 3 4 5 118.99481 0.00004 + 30 Bend 3 4 10 122.01039 -0.00009 + 31 Bend 4 3 13 118.69844 -0.00003 + 32 Bend 4 5 6 118.99481 0.00004 + 33 Bend 4 5 7 118.99481 0.00004 + 34 Bend 4 10 9 120.72041 -0.00005 + 35 Bend 4 10 18 118.69844 -0.00003 + 36 Bend 5 4 10 118.99481 0.00004 + 37 Bend 5 6 14 118.69844 -0.00003 + 38 Bend 5 7 8 120.72041 -0.00005 + 39 Bend 5 7 15 118.69844 -0.00003 + 40 Bend 6 1 11 120.22139 0.00012 + 41 Bend 6 5 7 122.01039 -0.00009 + 42 Bend 7 8 9 120.28478 0.00000 + 43 Bend 7 8 16 120.22139 0.00012 + 44 Bend 8 7 15 120.58115 0.00008 + 45 Bend 8 9 10 120.28478 0.00000 + 46 Bend 8 9 17 119.49383 -0.00012 + 47 Bend 9 8 16 119.49383 -0.00012 + 48 Bend 9 10 18 120.58115 0.00008 + 49 Bend 10 9 17 120.22139 0.00012 + 50 Torsion 1 2 3 4 0.00000 0.00000 + 51 Torsion 1 2 3 13 180.00000 0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 -0.00000 + 59 Torsion 3 2 1 11 180.00000 -0.00000 + 60 Torsion 3 4 5 6 0.00000 -0.00000 + 61 Torsion 3 4 5 7 180.00000 -0.00000 + 62 Torsion 3 4 10 9 180.00000 -0.00000 + 63 Torsion 3 4 10 18 0.00000 0.00000 + 64 Torsion 4 3 2 12 180.00000 0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 0.00000 + 67 Torsion 4 5 7 15 180.00000 -0.00000 + 68 Torsion 4 10 9 8 0.00000 0.00000 + 69 Torsion 4 10 9 17 180.00000 0.00000 + 70 Torsion 5 4 3 13 180.00000 0.00000 + 71 Torsion 5 4 10 9 0.00000 -0.00000 + 72 Torsion 5 4 10 18 180.00000 0.00000 + 73 Torsion 5 6 1 11 180.00000 -0.00000 + 74 Torsion 5 7 8 9 0.00000 -0.00000 + 75 Torsion 5 7 8 16 180.00000 -0.00000 + 76 Torsion 6 1 2 12 180.00000 -0.00000 + 77 Torsion 6 5 4 10 180.00000 -0.00000 + 78 Torsion 6 5 7 8 180.00000 0.00000 + 79 Torsion 6 5 7 15 0.00000 -0.00000 + 80 Torsion 7 5 4 10 -0.00000 -0.00000 + 81 Torsion 7 5 6 14 0.00000 0.00000 + 82 Torsion 7 8 9 10 0.00000 -0.00000 + 83 Torsion 7 8 9 17 180.00000 -0.00000 + 84 Torsion 8 9 10 18 180.00000 0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 0.00000 + 88 Torsion 11 1 2 12 0.00000 -0.00000 + 89 Torsion 11 1 6 14 0.00000 -0.00000 + 90 Torsion 12 2 3 13 0.00000 0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + 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. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + 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 50 iters 50 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 + + + WARNING : Found 2 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 2.40755E-06 + Largest S eigenvalue : 3.84289E-06 + + + !! The overlap matrix has 2 vectors deemed linearly dependent with + eigenvalues: + 2.41D-06 3.84D-06 + + + Loading old vectors from job with title : + +naphthalene in ma-SVP basis set + + + 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 ag 2 b3u 3 b2u 4 ag 5 b1g + 6 b3u 7 b2u 8 ag 9 b1g 10 b3u + 11 ag 12 b2u 13 b3u 14 ag 15 b1g + 16 b2u 17 b3u 18 ag 19 b2u 20 b1g + 21 ag 22 b3u 23 ag 24 b1g 25 b2u + 26 b1u 27 b3u 28 b2u 29 b1g 30 b3g + 31 ag 32 b2g 33 b1u 34 au 35 b3g + 36 b2g 37 ag 38 b2u 39 b3u 40 b1u + 41 b1g 42 ag 43 ag 44 b3u + + Time after variat. SCF: 28.2 + Time prior to 1st pass: 28.2 + + Grid_pts file = ./dft_napht_masvp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 242 + Stack Space remaining (MW): 26.21 26212740 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -385.4453269574 -8.43D+02 8.08D-05 9.12D-06 29.1 + d= 0,ls=0.0,diis 2 -385.4453281298 -1.17D-06 9.16D-06 3.62D-07 30.1 + d= 0,ls=0.0,diis 3 -385.4453281734 -4.36D-08 3.50D-06 1.99D-07 31.0 + + + Total DFT energy = -385.445328173379 + One electron energy = -1424.319828132069 + Coulomb energy = 638.465815735715 + Exchange-Corr. energy = -56.942254193675 + Nuclear repulsion energy = 457.350938416651 + + Numeric. integr. density = 67.999984165632 + + Total iterative time = 2.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 1.0 1.0 + b1g 6.0 6.0 + b1u 2.0 2.0 + b2g 1.0 1.0 + b2u 7.0 7.0 + b3g 1.0 1.0 + b3u 7.0 7.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.056956D+01 Symmetry=ag + MO Center= -4.0D-16, -5.4D-18, 7.4D-37, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697889 4 C s 73 0.697889 5 C s + 69 -0.120797 4 C s 87 -0.120797 5 C s + 51 0.059396 3 C s 105 0.059396 6 C s + 123 0.059396 7 C s 177 0.059396 10 C s + 37 0.035144 3 C s 91 0.035144 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.056896D+01 Symmetry=b3u + MO Center= 1.7D-13, 1.6D-13, 4.5D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697171 4 C s 73 -0.697171 5 C s + 70 -0.056357 4 C px 88 -0.056357 5 C px + 37 0.039212 3 C s 91 -0.039212 6 C s + 109 -0.039212 7 C s 163 0.039212 10 C s + 56 0.032403 4 C s 74 -0.032403 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.056410D+01 Symmetry=b2u + MO Center= 1.2D-11, 3.5D-11, 2.7D-19, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.392855 3 C s 91 0.392855 6 C s + 109 -0.392855 7 C s 163 -0.392855 10 C s + 1 0.300683 1 C s 19 0.300683 2 C s + 127 -0.300683 8 C s 145 -0.300683 9 C s + 51 -0.063562 3 C s 105 -0.063562 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.056406D+01 Symmetry=ag + MO Center= -1.1D-10, -3.3D-11, 3.4D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.388704 3 C s 91 0.388704 6 C s + 109 0.388704 7 C s 163 0.388704 10 C s + 1 0.304784 1 C s 19 0.304784 2 C s + 127 0.304784 8 C s 145 0.304784 9 C s + 69 -0.086927 4 C s 87 -0.086927 5 C s + + Vector 5 Occ=2.000000D+00 E=-1.056399D+01 Symmetry=b1g + MO Center= -1.9D-11, 3.0D-10, 4.0D-19, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.460486 3 C s 91 -0.460486 6 C s + 109 0.460486 7 C s 163 -0.460486 10 C s + 1 -0.180467 1 C s 19 0.180467 2 C s + 127 0.180467 8 C s 145 -0.180467 9 C s + 71 -0.084004 4 C py 89 0.084004 5 C py + + Vector 6 Occ=2.000000D+00 E=-1.056395D+01 Symmetry=b3u + MO Center= 1.1D-10, -3.0D-10, 1.5D-30, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.458933 3 C s 91 -0.458933 6 C s + 109 -0.458933 7 C s 163 0.458933 10 C s + 1 -0.180397 1 C s 19 0.180397 2 C s + 127 -0.180397 8 C s 145 0.180397 9 C s + 55 -0.053954 4 C s 73 0.053954 5 C s + + Vector 7 Occ=2.000000D+00 E=-1.056324D+01 Symmetry=b2u + MO Center= -2.9D-12, -2.3D-10, -2.0D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.392831 1 C s 19 0.392831 2 C s + 127 -0.392831 8 C s 145 -0.392831 9 C s + 37 -0.300500 3 C s 91 -0.300500 6 C s + 109 0.300500 7 C s 163 0.300500 10 C s + 51 0.028503 3 C s 105 0.028503 6 C s + + Vector 8 Occ=2.000000D+00 E=-1.056322D+01 Symmetry=ag + MO Center= -1.7D-12, 2.3D-10, 4.5D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.389694 1 C s 19 0.389694 2 C s + 127 0.389694 8 C s 145 0.389694 9 C s + 37 -0.303893 3 C s 91 -0.303893 6 C s + 109 -0.303893 7 C s 163 -0.303893 10 C s + 51 0.032332 3 C s 105 0.032332 6 C s + + Vector 9 Occ=2.000000D+00 E=-1.056281D+01 Symmetry=b1g + MO Center= 1.0D-11, 4.3D-15, 1.0D-30, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.460379 1 C s 19 -0.460379 2 C s + 127 -0.460379 8 C s 145 0.460379 9 C s + 37 0.180285 3 C s 91 -0.180285 6 C s + 109 0.180285 7 C s 163 -0.180285 10 C s + 53 0.080120 3 C py 107 -0.080120 6 C py + + Vector 10 Occ=2.000000D+00 E=-1.056279D+01 Symmetry=b3u + MO Center= 1.6D-12, 5.0D-13, 1.2D-29, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.460423 1 C s 19 -0.460423 2 C s + 127 0.460423 8 C s 145 -0.460423 9 C s + 37 0.180012 3 C s 91 -0.180012 6 C s + 109 -0.180012 7 C s 163 0.180012 10 C s + 70 -0.085809 4 C px 88 -0.085809 5 C px + + Vector 11 Occ=2.000000D+00 E=-9.761537D-01 Symmetry=ag + MO Center= -4.7D-15, 3.1D-15, -1.1D-18, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.255114 4 C s 74 0.255114 5 C s + 69 0.189050 4 C s 87 0.189050 5 C s + 38 0.162464 3 C s 92 0.162464 6 C s + 110 0.162464 7 C s 164 0.162464 10 C s + 2 0.134036 1 C s 20 0.134036 2 C s + + Vector 12 Occ=2.000000D+00 E=-9.189203D-01 Symmetry=b2u + MO Center= 2.5D-15, -5.0D-15, 6.8D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.225076 1 C s 20 0.225076 2 C s + 128 -0.225076 8 C s 146 -0.225076 9 C s + 38 0.158692 3 C s 92 0.158692 6 C s + 110 -0.158692 7 C s 164 -0.158692 10 C s + 1 -0.116643 1 C s 19 -0.116643 2 C s + + Vector 13 Occ=2.000000D+00 E=-8.664683D-01 Symmetry=b3u + MO Center= 4.1D-15, -6.8D-18, -6.1D-32, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.228775 3 C s 92 -0.228775 6 C s + 110 -0.228775 7 C s 164 0.228775 10 C s + 56 0.201049 4 C s 74 -0.201049 5 C s + 70 -0.157185 4 C px 88 -0.157185 5 C px + 37 -0.116440 3 C s 91 0.116440 6 C s + + Vector 14 Occ=2.000000D+00 E=-8.312084D-01 Symmetry=ag + MO Center= -1.3D-15, 2.9D-15, -4.9D-18, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.245167 4 C s 74 -0.245167 5 C s + 2 0.230275 1 C s 20 0.230275 2 C s + 128 0.230275 8 C s 146 0.230275 9 C s + 55 0.120106 4 C s 73 0.120106 5 C s + 1 -0.116153 1 C s 19 -0.116153 2 C s + + Vector 15 Occ=2.000000D+00 E=-8.079377D-01 Symmetry=b1g + MO Center= -1.4D-14, -9.2D-15, 2.5D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.277980 4 C py 89 -0.277980 5 C py + 38 -0.234146 3 C s 92 0.234146 6 C s + 110 -0.234146 7 C s 164 0.234146 10 C s + 2 0.160367 1 C s 20 -0.160367 2 C s + 128 -0.160367 8 C s 146 0.160367 9 C s + + Vector 16 Occ=2.000000D+00 E=-7.069748D-01 Symmetry=b2u + MO Center= 9.6D-15, -3.5D-15, -2.8D-30, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.187267 3 C s 105 -0.187267 6 C s + 123 0.187267 7 C s 177 0.187267 10 C s + 38 0.186006 3 C s 92 0.186006 6 C s + 110 -0.186006 7 C s 164 -0.186006 10 C s + 59 -0.159421 4 C py 77 -0.159421 5 C py + + Vector 17 Occ=2.000000D+00 E=-6.923473D-01 Symmetry=b3u + MO Center= 3.4D-15, -3.6D-15, -1.1D-16, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.200086 4 C s 74 -0.200086 5 C s + 2 0.187925 1 C s 20 -0.187925 2 C s + 128 0.187925 8 C s 146 -0.187925 9 C s + 41 0.167658 3 C py 95 -0.167658 6 C py + 113 0.167658 7 C py 167 -0.167658 10 C py + + Vector 18 Occ=2.000000D+00 E=-6.775835D-01 Symmetry=ag + MO Center= -2.1D-15, -8.1D-15, 2.3D-17, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.198931 4 C px 76 -0.198931 5 C px + 38 -0.169138 3 C s 92 -0.169138 6 C s + 110 -0.169138 7 C s 164 -0.169138 10 C s + 69 -0.149163 4 C s 87 -0.149163 5 C s + 56 0.142301 4 C s 74 0.142301 5 C s + + Vector 19 Occ=2.000000D+00 E=-5.926684D-01 Symmetry=b2u + MO Center= 3.8D-16, 7.3D-15, 5.3D-31, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.185025 3 C s 105 0.185025 6 C s + 123 -0.185025 7 C s 177 -0.185025 10 C s + 40 0.154067 3 C px 94 -0.154067 6 C px + 112 0.154067 7 C px 166 -0.154067 10 C px + 4 -0.146367 1 C px 22 0.146367 2 C px + + Vector 20 Occ=2.000000D+00 E=-5.826592D-01 Symmetry=b1g + MO Center= -8.8D-15, 1.1D-14, 2.1D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.341477 3 C s 93 -0.341477 6 C s + 111 0.341477 7 C s 165 -0.341477 10 C s + 3 0.282356 1 C s 21 -0.282356 2 C s + 129 -0.282356 8 C s 147 0.282356 9 C s + 62 0.180382 4 C py 80 -0.180382 5 C py + + Vector 21 Occ=2.000000D+00 E=-5.695944D-01 Symmetry=ag + MO Center= 1.2D-15, 6.2D-15, 1.0D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.214358 1 C py 23 0.214358 2 C py + 131 -0.214358 8 C py 149 -0.214358 9 C py + 41 -0.143096 3 C py 95 -0.143096 6 C py + 113 0.143096 7 C py 167 0.143096 10 C py + 57 -0.142073 4 C s 75 -0.142073 5 C s + + Vector 22 Occ=2.000000D+00 E=-5.177220D-01 Symmetry=b3u + MO Center= 2.9D-14, -3.7D-15, -4.3D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.391965 4 C s 75 -0.391965 5 C s + 70 0.227408 4 C px 88 0.227408 5 C px + 40 0.212420 3 C px 94 0.212420 6 C px + 112 0.212420 7 C px 166 0.212420 10 C px + 191 -0.205634 13 H s 196 0.205634 14 H s + + Vector 23 Occ=2.000000D+00 E=-5.140111D-01 Symmetry=ag + MO Center= -3.8D-14, 1.1D-15, 3.1D-16, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.248381 4 C px 76 -0.248381 5 C px + 4 0.224606 1 C px 22 -0.224606 2 C px + 130 0.224606 8 C px 148 -0.224606 9 C px + 57 0.151321 4 C s 75 0.151321 5 C s + 181 0.117250 11 H s 186 0.117250 12 H s + + Vector 24 Occ=2.000000D+00 E=-4.874058D-01 Symmetry=b1g + MO Center= 7.3D-13, 5.3D-15, -3.5D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.238296 3 C px 94 0.238296 6 C px + 112 -0.238296 7 C px 166 -0.238296 10 C px + 71 0.225059 4 C py 89 -0.225059 5 C py + 191 -0.193662 13 H s 196 0.193662 14 H s + 201 -0.193662 15 H s 216 0.193662 18 H s + + Vector 25 Occ=2.000000D+00 E=-4.866997D-01 Symmetry=b2u + MO Center= -7.3D-13, -1.3D-14, -1.2D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.225396 4 C py 77 -0.225396 5 C py + 41 0.213076 3 C py 95 0.213076 6 C py + 113 0.213076 7 C py 167 0.213076 10 C py + 5 -0.191315 1 C py 23 -0.191315 2 C py + 131 -0.191315 8 C py 149 -0.191315 9 C py + + Vector 26 Occ=2.000000D+00 E=-4.689899D-01 Symmetry=b1u + MO Center= -6.3D-15, 5.7D-15, -6.7D-16, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.242461 4 C pz 78 0.242461 5 C pz + 42 0.165216 3 C pz 96 0.165216 6 C pz + 114 0.165216 7 C pz 168 0.165216 10 C pz + 6 0.135632 1 C pz 24 0.135632 2 C pz + 132 0.135632 8 C pz 150 0.135632 9 C pz + + Vector 27 Occ=2.000000D+00 E=-4.677833D-01 Symmetry=b3u + MO Center= -1.4D-15, -1.3D-14, -2.2D-31, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218738 1 C py 23 -0.218738 2 C py + 131 -0.218738 8 C py 149 0.218738 9 C py + 181 -0.202997 11 H s 186 0.202997 12 H s + 206 -0.202997 16 H s 211 0.202997 17 H s + 39 -0.197639 3 C s 93 0.197639 6 C s + + Vector 28 Occ=2.000000D+00 E=-4.345230D-01 Symmetry=b2u + MO Center= 1.7D-15, 8.6D-15, 7.4D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.242877 1 C px 22 -0.242877 2 C px + 130 -0.242877 8 C px 148 0.242877 9 C px + 191 -0.149376 13 H s 196 -0.149376 14 H s + 201 0.149376 15 H s 216 0.149376 18 H s + 40 0.146951 3 C px 94 -0.146951 6 C px + + Vector 29 Occ=2.000000D+00 E=-4.012247D-01 Symmetry=b1g + MO Center= 5.0D-15, 1.6D-15, -1.1D-31, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.228751 3 C py 95 -0.228751 6 C py + 113 -0.228751 7 C py 167 0.228751 10 C py + 59 -0.224837 4 C py 77 0.224837 5 C py + 5 0.186782 1 C py 23 -0.186782 2 C py + 131 0.186782 8 C py 149 -0.186782 9 C py + + Vector 30 Occ=2.000000D+00 E=-3.985514D-01 Symmetry=b3g + MO Center= -1.0D-16, -5.5D-15, -7.5D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.236295 1 C pz 24 0.236295 2 C pz + 132 -0.236295 8 C pz 150 -0.236295 9 C pz + 42 0.156001 3 C pz 96 0.156001 6 C pz + 114 -0.156001 7 C pz 168 -0.156001 10 C pz + 9 0.136072 1 C pz 27 0.136072 2 C pz + + Vector 31 Occ=2.000000D+00 E=-3.931188D-01 Symmetry=ag + MO Center= 4.9D-15, -4.8D-15, -4.1D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.280003 4 C px 76 -0.280003 5 C px + 191 0.170124 13 H s 196 0.170124 14 H s + 201 0.170124 15 H s 216 0.170124 18 H s + 4 -0.166543 1 C px 22 0.166543 2 C px + 40 -0.165922 3 C px 94 0.165922 6 C px + + Vector 32 Occ=2.000000D+00 E=-3.499528D-01 Symmetry=b2g + MO Center= 6.3D-15, 2.8D-16, -7.7D-18, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233304 3 C pz 96 -0.233304 6 C pz + 114 -0.233304 7 C pz 168 0.233304 10 C pz + 60 0.195348 4 C pz 78 -0.195348 5 C pz + 45 0.146691 3 C pz 99 -0.146691 6 C pz + 117 -0.146691 7 C pz 171 0.146691 10 C pz + + Vector 33 Occ=2.000000D+00 E=-3.009897D-01 Symmetry=b1u + MO Center= -3.1D-17, -4.3D-16, -6.2D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.269733 4 C pz 78 0.269733 5 C pz + 6 -0.233938 1 C pz 24 -0.233938 2 C pz + 132 -0.233938 8 C pz 150 -0.233938 9 C pz + 63 0.190673 4 C pz 81 0.190673 5 C pz + 9 -0.160703 1 C pz 27 -0.160703 2 C pz + + Vector 34 Occ=2.000000D+00 E=-2.719221D-01 Symmetry=au + MO Center= 2.4D-15, 8.0D-16, 1.7D-16, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254784 3 C pz 96 -0.254784 6 C pz + 114 0.254784 7 C pz 168 -0.254784 10 C pz + 45 0.185908 3 C pz 99 -0.185908 6 C pz + 117 0.185908 7 C pz 171 -0.185908 10 C pz + 6 -0.168050 1 C pz 24 0.168050 2 C pz + + Vector 35 Occ=0.000000D+00 E=-1.981178D-02 Symmetry=b3g + MO Center= -1.6D-15, -6.1D-16, 3.7D-15, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.284803 3 C pz 99 0.284803 6 C pz + 117 -0.284803 7 C pz 171 -0.284803 10 C pz + 42 0.257068 3 C pz 96 0.257068 6 C pz + 114 -0.257068 7 C pz 168 -0.257068 10 C pz + 54 0.253141 3 C pz 108 0.253141 6 C pz + + Vector 36 Occ=0.000000D+00 E= 7.806638D-03 Symmetry=b2g + MO Center= -1.6D-15, 9.7D-15, 1.9D-15, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.405801 4 C pz 90 -0.405801 5 C pz + 18 0.374175 1 C pz 36 -0.374175 2 C pz + 144 0.374175 8 C pz 162 -0.374175 9 C pz + 63 0.341445 4 C pz 81 -0.341445 5 C pz + 9 0.282250 1 C pz 27 -0.282250 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.935107D-02 Symmetry=ag + MO Center= 4.0D-12, -2.3D-11, -4.1D-15, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.492378 4 C s 87 8.492378 5 C s + 51 -5.142023 3 C s 105 -5.142023 6 C s + 123 -5.142023 7 C s 177 -5.142023 10 C s + 70 -2.887018 4 C px 88 2.887018 5 C px + 53 -1.302417 3 C py 107 -1.302417 6 C py + + Vector 38 Occ=0.000000D+00 E= 2.527018D-02 Symmetry=b2u + MO Center= 2.0D-15, 2.4D-11, -7.2D-16, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.192071 1 C s 33 6.192071 2 C s + 141 -6.192071 8 C s 159 -6.192071 9 C s + 51 -4.496038 3 C s 105 -4.496038 6 C s + 123 4.496038 7 C s 177 4.496038 10 C s + 53 2.933208 3 C py 107 2.933208 6 C py + + Vector 39 Occ=0.000000D+00 E= 2.618895D-02 Symmetry=b3u + MO Center= -3.4D-12, -1.2D-14, -1.6D-15, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.741700 4 C px 88 5.741700 5 C px + 51 3.772441 3 C s 105 -3.772441 6 C s + 123 -3.772441 7 C s 177 3.772441 10 C s + 15 -3.709428 1 C s 33 3.709428 2 C s + 141 -3.709428 8 C s 159 3.709428 9 C s + + Vector 40 Occ=0.000000D+00 E= 3.771257D-02 Symmetry=b1u + MO Center= 6.8D-16, 2.0D-15, 4.0D-15, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.747974 3 C pz 108 0.747974 6 C pz + 126 0.747974 7 C pz 180 0.747974 10 C pz + 72 -0.664436 4 C pz 90 -0.664436 5 C pz + 63 -0.252678 4 C pz 81 -0.252678 5 C pz + 18 -0.245807 1 C pz 36 -0.245807 2 C pz + + Vector 41 Occ=0.000000D+00 E= 4.673551D-02 Symmetry=b1g + MO Center= 1.2D-11, 1.0D-11, -3.7D-15, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 9.872518 4 C py 89 -9.872518 5 C py + 15 -6.280796 1 C s 33 6.280796 2 C s + 141 6.280796 8 C s 159 -6.280796 9 C s + 53 4.924075 3 C py 107 -4.924075 6 C py + 125 -4.924075 7 C py 179 4.924075 10 C py + + Vector 42 Occ=0.000000D+00 E= 4.733219D-02 Symmetry=ag + MO Center= -4.4D-14, -2.3D-13, -2.8D-17, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.662735 3 C s 105 11.662735 6 C s + 123 11.662735 7 C s 177 11.662735 10 C s + 69 -9.756828 4 C s 87 -9.756828 5 C s + 15 -6.811094 1 C s 33 -6.811094 2 C s + 141 -6.811094 8 C s 159 -6.811094 9 C s + + Vector 43 Occ=0.000000D+00 E= 6.661886D-02 Symmetry=ag + MO Center= -3.0D-14, -9.2D-14, 2.1D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.415641 4 C s 87 14.415641 5 C s + 51 -7.611767 3 C s 105 -7.611767 6 C s + 123 -7.611767 7 C s 177 -7.611767 10 C s + 70 -3.041694 4 C px 88 3.041694 5 C px + 53 -1.913094 3 C py 107 -1.913094 6 C py + + Vector 44 Occ=0.000000D+00 E= 7.809368D-02 Symmetry=b3u + MO Center= -2.1D-13, -1.0D-11, -3.3D-16, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.390592 1 C s 33 -15.390592 2 C s + 141 15.390592 8 C s 159 -15.390592 9 C s + 69 11.711097 4 C s 87 -11.711097 5 C s + 70 10.344250 4 C px 88 10.344250 5 C px + 51 5.357302 3 C s 105 -5.357302 6 C s + + Vector 45 Occ=0.000000D+00 E= 7.836536D-02 Symmetry=b2u + MO Center= -1.4D-11, -3.6D-13, 3.4D-15, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.494374 3 C s 105 17.494374 6 C s + 123 -17.494374 7 C s 177 -17.494374 10 C s + 15 -7.908722 1 C s 33 -7.908722 2 C s + 141 7.908722 8 C s 159 7.908722 9 C s + 71 6.479662 4 C py 89 6.479662 5 C py + + Vector 46 Occ=0.000000D+00 E= 8.241348D-02 Symmetry=b1u + MO Center= -3.7D-16, -1.7D-15, 3.7D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.308489 1 C pz 36 0.308489 2 C pz + 144 0.308489 8 C pz 162 0.308489 9 C pz + 54 0.289652 3 C pz 108 0.289652 6 C pz + 126 0.289652 7 C pz 180 0.289652 10 C pz + 45 -0.252074 3 C pz 99 -0.252074 6 C pz + + Vector 47 Occ=0.000000D+00 E= 9.111876D-02 Symmetry=b2g + MO Center= 1.6D-15, -1.2D-15, -5.1D-17, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.167868 4 C pz 90 -4.167868 5 C pz + 54 -2.325078 3 C pz 108 2.325078 6 C pz + 126 2.325078 7 C pz 180 -2.325078 10 C pz + 18 -0.967346 1 C pz 36 0.967346 2 C pz + 144 -0.967346 8 C pz 162 0.967346 9 C pz + + Vector 48 Occ=0.000000D+00 E= 1.024731D-01 Symmetry=b2u + MO Center= 6.6D-12, 1.8D-12, 2.1D-13, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.130465 1 C s 33 7.130465 2 C s + 141 -7.130465 8 C s 159 -7.130465 9 C s + 71 4.377660 4 C py 89 4.377660 5 C py + 53 2.635375 3 C py 107 2.635375 6 C py + 125 2.635375 7 C py 179 2.635375 10 C py + + Vector 49 Occ=0.000000D+00 E= 1.061359D-01 Symmetry=b3g + MO Center= -1.4D-14, 3.2D-14, -2.2D-13, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.624069 1 C pz 36 0.624069 2 C pz + 144 -0.624069 8 C pz 162 -0.624069 9 C pz + 9 -0.242595 1 C pz 27 -0.242595 2 C pz + 135 0.242595 8 C pz 153 0.242595 9 C pz + 54 -0.161420 3 C pz 108 -0.161420 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.144224D-01 Symmetry=au + MO Center= 1.3D-14, -3.7D-15, -1.1D-15, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.736925 1 C pz 36 -1.736925 2 C pz + 144 -1.736925 8 C pz 162 1.736925 9 C pz + 54 0.703700 3 C pz 108 -0.703700 6 C pz + 126 0.703700 7 C pz 180 -0.703700 10 C pz + 45 0.256941 3 C pz 99 -0.256941 6 C pz + + Vector 51 Occ=0.000000D+00 E= 1.198774D-01 Symmetry=b1g + MO Center= 7.4D-13, -2.0D-13, 9.3D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -10.535347 3 C py 107 10.535347 6 C py + 125 10.535347 7 C py 179 -10.535347 10 C py + 16 9.625143 1 C px 34 9.625143 2 C px + 142 -9.625143 8 C px 160 -9.625143 9 C px + 51 5.733545 3 C s 105 -5.733545 6 C s + + Vector 52 Occ=0.000000D+00 E= 1.290462D-01 Symmetry=b3u + MO Center= 4.6D-11, -1.1D-12, -1.6D-15, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.101187 3 C s 105 -7.101187 6 C s + 123 -7.101187 7 C s 177 7.101187 10 C s + 15 -3.785519 1 C s 33 3.785519 2 C s + 141 -3.785519 8 C s 159 3.785519 9 C s + 69 3.639131 4 C s 87 -3.639131 5 C s + + Vector 53 Occ=0.000000D+00 E= 1.340308D-01 Symmetry=ag + MO Center= -1.3D-11, 1.6D-12, 9.1D-18, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.154108 4 C s 87 9.154108 5 C s + 51 -6.844592 3 C s 105 -6.844592 6 C s + 123 -6.844592 7 C s 177 -6.844592 10 C s + 52 -2.490332 3 C px 106 2.490332 6 C px + 124 2.490332 7 C px 178 -2.490332 10 C px + + Vector 54 Occ=0.000000D+00 E= 1.515903D-01 Symmetry=b1u + MO Center= 4.4D-14, -2.7D-14, 5.0D-14, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.772283 1 C pz 36 0.772283 2 C pz + 144 0.772283 8 C pz 162 0.772283 9 C pz + 54 -0.586302 3 C pz 108 -0.586302 6 C pz + 126 -0.586302 7 C pz 180 -0.586302 10 C pz + 72 -0.315372 4 C pz 90 -0.315372 5 C pz + + Vector 55 Occ=0.000000D+00 E= 1.540913D-01 Symmetry=au + MO Center= -1.0D-14, 4.2D-14, 2.1D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.781784 3 C pz 108 -0.781784 6 C pz + 126 0.781784 7 C pz 180 -0.781784 10 C pz + 9 0.441519 1 C pz 27 -0.441519 2 C pz + 135 -0.441519 8 C pz 153 0.441519 9 C pz + 18 -0.412778 1 C pz 36 0.412778 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.605731D-01 Symmetry=ag + MO Center= 3.8D-11, -8.0D-12, -5.3D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 21.365952 3 C s 105 21.365952 6 C s + 123 21.365952 7 C s 177 21.365952 10 C s + 15 -16.134608 1 C s 33 -16.134608 2 C s + 141 -16.134608 8 C s 159 -16.134608 9 C s + 69 -10.836429 4 C s 87 -10.836429 5 C s + + Vector 57 Occ=0.000000D+00 E= 1.608731D-01 Symmetry=b1g + MO Center= -7.7D-12, -1.6D-13, -2.5D-14, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.526409 4 C py 89 -19.526409 5 C py + 15 -15.362037 1 C s 33 15.362037 2 C s + 141 15.362037 8 C s 159 -15.362037 9 C s + 51 13.232477 3 C s 105 -13.232477 6 C s + 123 13.232477 7 C s 177 -13.232477 10 C s + + Vector 58 Occ=0.000000D+00 E= 1.689989D-01 Symmetry=b2g + MO Center= -3.9D-14, -4.6D-14, 3.7D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.084737 1 C pz 36 -3.084737 2 C pz + 144 3.084737 8 C pz 162 -3.084737 9 C pz + 72 -2.584922 4 C pz 90 2.584922 5 C pz + 54 1.968220 3 C pz 108 -1.968220 6 C pz + 126 -1.968220 7 C pz 180 1.968220 10 C pz + + Vector 59 Occ=0.000000D+00 E= 1.734355D-01 Symmetry=b1u + MO Center= 2.6D-15, -1.2D-15, -2.6D-20, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.517967 4 C pz 90 2.517967 5 C pz + 54 -1.727816 3 C pz 108 -1.727816 6 C pz + 126 -1.727816 7 C pz 180 -1.727816 10 C pz + 63 -0.476351 4 C pz 81 -0.476351 5 C pz + 18 0.440053 1 C pz 36 0.440053 2 C pz + + Vector 60 Occ=0.000000D+00 E= 1.749793D-01 Symmetry=b3u + MO Center= -3.8D-12, -3.6D-12, -8.1D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.324498 1 C s 33 -8.324498 2 C s + 141 8.324498 8 C s 159 -8.324498 9 C s + 70 -7.819791 4 C px 88 -7.819791 5 C px + 53 -6.712265 3 C py 107 6.712265 6 C py + 125 -6.712265 7 C py 179 6.712265 10 C py + + Vector 61 Occ=0.000000D+00 E= 1.798115D-01 Symmetry=ag + MO Center= -3.3D-11, 1.8D-10, 2.9D-15, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.914150 4 C s 87 36.914150 5 C s + 51 -29.036820 3 C s 105 -29.036820 6 C s + 123 -29.036820 7 C s 177 -29.036820 10 C s + 15 10.079348 1 C s 33 10.079348 2 C s + 141 10.079348 8 C s 159 10.079348 9 C s + + Vector 62 Occ=0.000000D+00 E= 1.810494D-01 Symmetry=b2u + MO Center= -5.0D-14, -1.4D-11, -4.7D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.195357 3 C px 106 -3.195357 6 C px + 124 3.195357 7 C px 178 -3.195357 10 C px + 16 3.138731 1 C px 34 -3.138731 2 C px + 142 -3.138731 8 C px 160 3.138731 9 C px + 71 2.791880 4 C py 89 2.791880 5 C py + + Vector 63 Occ=0.000000D+00 E= 1.921746D-01 Symmetry=b3g + MO Center= 1.1D-14, -3.8D-15, 6.7D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.128404 3 C pz 108 2.128404 6 C pz + 126 -2.128404 7 C pz 180 -2.128404 10 C pz + 18 -1.151092 1 C pz 36 -1.151092 2 C pz + 144 1.151092 8 C pz 162 1.151092 9 C pz + 45 -0.367161 3 C pz 99 -0.367161 6 C pz + + Vector 64 Occ=0.000000D+00 E= 1.961209D-01 Symmetry=b3u + MO Center= -5.0D-11, -6.6D-12, 6.6D-15, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 45.772611 1 C s 33 -45.772611 2 C s + 141 45.772611 8 C s 159 -45.772611 9 C s + 69 35.363761 4 C s 87 -35.363761 5 C s + 17 10.104135 1 C py 35 -10.104135 2 C py + 143 -10.104135 8 C py 161 10.104135 9 C py + + Vector 65 Occ=0.000000D+00 E= 1.962641D-01 Symmetry=b2u + MO Center= -5.8D-13, -1.2D-10, -1.1D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 41.077628 3 C s 105 41.077628 6 C s + 123 -41.077628 7 C s 177 -41.077628 10 C s + 15 -26.988975 1 C s 33 -26.988975 2 C s + 141 26.988975 8 C s 159 26.988975 9 C s + 52 10.760773 3 C px 106 -10.760773 6 C px + + Vector 66 Occ=0.000000D+00 E= 2.186957D-01 Symmetry=b2u + MO Center= -9.2D-13, -3.1D-11, 6.9D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.323032 3 C s 105 17.323032 6 C s + 123 -17.323032 7 C s 177 -17.323032 10 C s + 71 5.644239 4 C py 89 5.644239 5 C py + 15 -4.381855 1 C s 33 -4.381855 2 C s + 53 4.372014 3 C py 107 4.372014 6 C py + + Vector 67 Occ=0.000000D+00 E= 2.233292D-01 Symmetry=b3u + MO Center= 1.1D-10, 3.1D-10, 2.4D-15, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.047059 1 C s 33 -23.047059 2 C s + 141 23.047059 8 C s 159 -23.047059 9 C s + 69 22.211507 4 C s 87 -22.211507 5 C s + 70 14.938312 4 C px 88 14.938312 5 C px + 51 12.341556 3 C s 105 -12.341556 6 C s + + Vector 68 Occ=0.000000D+00 E= 2.253319D-01 Symmetry=b1g + MO Center= 2.7D-13, -3.1D-10, 3.9D-17, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 29.947669 4 C py 89 -29.947669 5 C py + 16 -24.789255 1 C px 34 -24.789255 2 C px + 142 24.789255 8 C px 160 24.789255 9 C px + 53 22.504759 3 C py 107 -22.504759 6 C py + 125 -22.504759 7 C py 179 22.504759 10 C py + + Vector 69 Occ=0.000000D+00 E= 2.265991D-01 Symmetry=ag + MO Center= -7.1D-11, 9.6D-13, 1.0D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 20.191320 4 C s 87 20.191320 5 C s + 51 -7.142323 3 C s 105 -7.142323 6 C s + 123 -7.142323 7 C s 177 -7.142323 10 C s + 53 -4.419989 3 C py 107 -4.419989 6 C py + 125 4.419989 7 C py 179 4.419989 10 C py + + Vector 70 Occ=0.000000D+00 E= 2.326805D-01 Symmetry=ag + MO Center= -1.3D-11, -4.2D-13, -7.6D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 19.621788 4 C s 87 19.621788 5 C s + 51 -16.399252 3 C s 105 -16.399252 6 C s + 123 -16.399252 7 C s 177 -16.399252 10 C s + 15 6.628672 1 C s 33 6.628672 2 C s + 141 6.628672 8 C s 159 6.628672 9 C s + + Vector 71 Occ=0.000000D+00 E= 2.374612D-01 Symmetry=au + MO Center= -2.5D-15, 7.5D-14, -3.5D-15, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 4.206969 1 C pz 36 -4.206969 2 C pz + 144 -4.206969 8 C pz 162 4.206969 9 C pz + 54 3.695609 3 C pz 108 -3.695609 6 C pz + 126 3.695609 7 C pz 180 -3.695609 10 C pz + 9 -0.400212 1 C pz 27 0.400212 2 C pz + + Vector 72 Occ=0.000000D+00 E= 2.502612D-01 Symmetry=b2g + MO Center= 1.6D-14, -1.3D-14, -9.2D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 12.084978 4 C pz 90 -12.084978 5 C pz + 54 -4.205960 3 C pz 108 4.205960 6 C pz + 126 4.205960 7 C pz 180 -4.205960 10 C pz + 18 -1.844520 1 C pz 36 1.844520 2 C pz + 144 -1.844520 8 C pz 162 1.844520 9 C pz + + Vector 73 Occ=0.000000D+00 E= 2.588761D-01 Symmetry=b2u + MO Center= 4.7D-12, 1.7D-11, 4.2D-17, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 14.116469 3 C s 105 14.116469 6 C s + 123 -14.116469 7 C s 177 -14.116469 10 C s + 71 10.885514 4 C py 89 10.885514 5 C py + 53 5.074350 3 C py 107 5.074350 6 C py + 125 5.074350 7 C py 179 5.074350 10 C py + + Vector 74 Occ=0.000000D+00 E= 2.612757D-01 Symmetry=b1g + MO Center= -7.9D-12, -5.2D-11, 2.1D-15, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 37.003848 4 C py 89 -37.003848 5 C py + 53 22.172751 3 C py 107 -22.172751 6 C py + 125 -22.172751 7 C py 179 22.172751 10 C py + 16 -17.448416 1 C px 34 -17.448416 2 C px + 142 17.448416 8 C px 160 17.448416 9 C px + + Vector 75 Occ=0.000000D+00 E= 2.633355D-01 Symmetry=b2g + MO Center= 2.8D-15, -3.7D-14, 1.5D-16, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.196680 4 C pz 90 -2.196680 5 C pz + 18 -1.473001 1 C pz 36 1.473001 2 C pz + 144 -1.473001 8 C pz 162 1.473001 9 C pz + 54 -1.433002 3 C pz 108 1.433002 6 C pz + 126 1.433002 7 C pz 180 -1.433002 10 C pz + + Vector 76 Occ=0.000000D+00 E= 2.753192D-01 Symmetry=b3u + MO Center= 1.1D-12, 5.0D-11, -3.1D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 34.884764 4 C px 88 34.884764 5 C px + 16 -23.610953 1 C px 34 -23.610953 2 C px + 142 -23.610953 8 C px 160 -23.610953 9 C px + 53 22.938719 3 C py 107 -22.938719 6 C py + 125 22.938719 7 C py 179 -22.938719 10 C py + + Vector 77 Occ=0.000000D+00 E= 2.777985D-01 Symmetry=ag + MO Center= 6.1D-11, -3.0D-11, 1.6D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 37.219323 4 C s 87 37.219323 5 C s + 51 -17.046672 3 C s 105 -17.046672 6 C s + 123 -17.046672 7 C s 177 -17.046672 10 C s + 70 -8.444396 4 C px 88 8.444396 5 C px + 53 -5.788139 3 C py 107 -5.788139 6 C py + + Vector 78 Occ=0.000000D+00 E= 2.905545D-01 Symmetry=b2u + MO Center= -2.4D-12, -1.9D-12, -8.8D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.933501 4 C py 89 5.933501 5 C py + 53 -4.631206 3 C py 107 -4.631206 6 C py + 125 -4.631206 7 C py 179 -4.631206 10 C py + 16 -2.593252 1 C px 34 2.593252 2 C px + 142 2.593252 8 C px 160 -2.593252 9 C px + + Vector 79 Occ=0.000000D+00 E= 3.019782D-01 Symmetry=b3u + MO Center= -3.4D-11, 1.9D-10, -4.4D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 87.389042 4 C px 88 87.389042 5 C px + 53 48.037631 3 C py 107 -48.037631 6 C py + 125 48.037631 7 C py 179 -48.037631 10 C py + 16 -39.854892 1 C px 34 -39.854892 2 C px + 142 -39.854892 8 C px 160 -39.854892 9 C px + + Vector 80 Occ=0.000000D+00 E= 3.085303D-01 Symmetry=b1g + MO Center= 4.7D-11, -1.8D-10, 8.0D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 33.825250 3 C py 107 -33.825250 6 C py + 125 -33.825250 7 C py 179 33.825250 10 C py + 71 33.369907 4 C py 89 -33.369907 5 C py + 16 -28.510052 1 C px 34 -28.510052 2 C px + 142 28.510052 8 C px 160 28.510052 9 C px + + Vector 81 Occ=0.000000D+00 E= 3.246014D-01 Symmetry=b2u + MO Center= -3.6D-11, 9.9D-12, -2.3D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 29.263593 3 C s 105 29.263593 6 C s + 123 -29.263593 7 C s 177 -29.263593 10 C s + 15 -17.509541 1 C s 33 -17.509541 2 C s + 141 17.509541 8 C s 159 17.509541 9 C s + 52 9.105754 3 C px 106 -9.105754 6 C px + + Vector 82 Occ=0.000000D+00 E= 3.328404D-01 Symmetry=b1g + MO Center= -1.1D-12, 2.7D-11, 2.3D-16, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.938056 4 C py 89 -17.938056 5 C py + 51 13.953969 3 C s 105 -13.953969 6 C s + 123 13.953969 7 C s 177 -13.953969 10 C s + 15 -13.162626 1 C s 33 13.162626 2 C s + 141 13.162626 8 C s 159 -13.162626 9 C s + + Vector 83 Occ=0.000000D+00 E= 3.385405D-01 Symmetry=b3u + MO Center= -3.8D-13, -2.4D-12, 1.3D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.747352 4 C s 87 -6.747352 5 C s + 15 5.229657 1 C s 33 -5.229657 2 C s + 141 5.229657 8 C s 159 -5.229657 9 C s + 17 3.766025 1 C py 35 -3.766025 2 C py + 143 -3.766025 8 C py 161 3.766025 9 C py + + Vector 84 Occ=0.000000D+00 E= 3.450144D-01 Symmetry=ag + MO Center= 1.1D-12, 5.3D-12, -1.0D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.706313 4 C s 87 4.706313 5 C s + 15 -1.728202 1 C s 33 -1.728202 2 C s + 39 -1.729066 3 C s 93 -1.729066 6 C s + 111 -1.729066 7 C s 141 -1.728202 8 C s + 159 -1.728202 9 C s 165 -1.729066 10 C s + + Vector 85 Occ=0.000000D+00 E= 3.544015D-01 Symmetry=b1g + MO Center= -2.1D-11, -4.8D-11, -1.1D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 54.099481 3 C py 107 -54.099481 6 C py + 125 -54.099481 7 C py 179 54.099481 10 C py + 16 -42.469230 1 C px 34 -42.469230 2 C px + 71 42.413010 4 C py 89 -42.413010 5 C py + 142 42.469230 8 C px 160 42.469230 9 C px + + Vector 86 Occ=0.000000D+00 E= 3.615556D-01 Symmetry=b3u + MO Center= -1.3D-10, -3.6D-12, -4.1D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 26.472516 4 C s 87 -26.472516 5 C s + 15 25.824688 1 C s 33 -25.824688 2 C s + 141 25.824688 8 C s 159 -25.824688 9 C s + 51 11.266005 3 C s 105 -11.266005 6 C s + 123 -11.266005 7 C s 177 11.266005 10 C s + + Vector 87 Occ=0.000000D+00 E= 3.665367D-01 Symmetry=ag + MO Center= 9.7D-11, 6.5D-11, -6.3D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 34.386825 3 C s 105 34.386825 6 C s + 123 34.386825 7 C s 177 34.386825 10 C s + 69 -33.625321 4 C s 87 -33.625321 5 C s + 15 -17.647842 1 C s 33 -17.647842 2 C s + 141 -17.647842 8 C s 159 -17.647842 9 C s + + Vector 88 Occ=0.000000D+00 E= 3.903931D-01 Symmetry=b3u + MO Center= 7.2D-12, 5.7D-10, -1.6D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 39.891562 1 C s 33 -39.891562 2 C s + 141 39.891562 8 C s 159 -39.891562 9 C s + 69 27.632903 4 C s 87 -27.632903 5 C s + 70 19.136157 4 C px 88 19.136157 5 C px + 16 -15.421638 1 C px 34 -15.421638 2 C px + + Vector 89 Occ=0.000000D+00 E= 3.905957D-01 Symmetry=b1g + MO Center= -1.6D-12, -5.6D-10, 3.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 16.712664 3 C py 107 -16.712664 6 C py + 125 -16.712664 7 C py 179 16.712664 10 C py + 16 -9.434158 1 C px 34 -9.434158 2 C px + 142 9.434158 8 C px 160 9.434158 9 C px + 71 5.545790 4 C py 89 -5.545790 5 C py + + Vector 90 Occ=0.000000D+00 E= 4.043383D-01 Symmetry=ag + MO Center= -6.8D-12, 3.4D-11, -6.2D-17, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 15.002107 4 C s 87 15.002107 5 C s + 51 -5.966352 3 C s 105 -5.966352 6 C s + 123 -5.966352 7 C s 177 -5.966352 10 C s + 57 -5.319207 4 C s 75 -5.319207 5 C s + 44 2.423284 3 C py 52 -2.423351 3 C px + + Vector 91 Occ=0.000000D+00 E= 4.156741D-01 Symmetry=b2u + MO Center= 8.4D-12, -1.0D-10, -1.4D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 27.828572 3 C s 105 27.828572 6 C s + 123 -27.828572 7 C s 177 -27.828572 10 C s + 15 -17.896319 1 C s 33 -17.896319 2 C s + 141 17.896319 8 C s 159 17.896319 9 C s + 52 8.025236 3 C px 106 -8.025236 6 C px + + Vector 92 Occ=0.000000D+00 E= 4.428142D-01 Symmetry=b2u + MO Center= 1.5D-12, -5.0D-13, -6.0D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.264492 3 C s 105 5.264492 6 C s + 123 -5.264492 7 C s 177 -5.264492 10 C s + 52 3.990092 3 C px 106 -3.990092 6 C px + 124 3.990092 7 C px 178 -3.990092 10 C px + 71 3.523046 4 C py 89 3.523046 5 C py + + Vector 93 Occ=0.000000D+00 E= 5.487533D-01 Symmetry=b3u + MO Center= -3.6D-13, -4.0D-12, -2.9D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 10.182011 1 C s 33 -10.182011 2 C s + 141 10.182011 8 C s 159 -10.182011 9 C s + 69 9.513427 4 C s 87 -9.513427 5 C s + 57 -7.197650 4 C s 75 7.197650 5 C s + 3 4.543023 1 C s 21 -4.543023 2 C s + + Vector 94 Occ=0.000000D+00 E= 5.663431D-01 Symmetry=b1g + MO Center= 1.1D-12, 8.8D-13, -1.5D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.792367 3 C s 93 -5.792367 6 C s + 111 5.792367 7 C s 165 -5.792367 10 C s + 3 3.893509 1 C s 21 -3.893509 2 C s + 129 -3.893509 8 C s 147 3.893509 9 C s + 71 3.033256 4 C py 89 -3.033256 5 C py + + Vector 95 Occ=0.000000D+00 E= 5.692242D-01 Symmetry=ag + MO Center= 5.1D-13, 2.0D-13, -4.0D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.025070 4 C px 88 -2.025070 5 C px + 57 -1.527836 4 C s 75 -1.527836 5 C s + 44 0.791610 3 C py 98 0.791610 6 C py + 116 -0.791610 7 C py 170 -0.791610 10 C py + 15 0.763169 1 C s 33 0.763169 2 C s + + Vector 96 Occ=0.000000D+00 E= 5.958467D-01 Symmetry=b2u + MO Center= 6.8D-13, 3.6D-12, -3.4D-16, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.115320 3 C s 105 7.115320 6 C s + 123 -7.115320 7 C s 177 -7.115320 10 C s + 15 -3.204687 1 C s 33 -3.204687 2 C s + 141 3.204687 8 C s 159 3.204687 9 C s + 52 2.173755 3 C px 106 -2.173755 6 C px + + Vector 97 Occ=0.000000D+00 E= 6.055855D-01 Symmetry=b3u + MO Center= 2.8D-12, -1.4D-11, -7.9D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 17.528043 4 C px 88 17.528043 5 C px + 53 12.088089 3 C py 107 -12.088089 6 C py + 125 12.088089 7 C py 179 -12.088089 10 C py + 69 -9.319855 4 C s 87 9.319855 5 C s + 16 -8.603997 1 C px 34 -8.603997 2 C px + + Vector 98 Occ=0.000000D+00 E= 6.205559D-01 Symmetry=b1g + MO Center= -1.2D-12, 1.4D-11, -3.7D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 18.415439 3 C py 107 -18.415439 6 C py + 125 -18.415439 7 C py 179 18.415439 10 C py + 16 -14.055055 1 C px 34 -14.055055 2 C px + 142 14.055055 8 C px 160 14.055055 9 C px + 39 -8.471369 3 C s 93 8.471369 6 C s + + Vector 99 Occ=0.000000D+00 E= 6.330986D-01 Symmetry=ag + MO Center= 1.3D-13, 1.1D-13, -7.0D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.796236 4 C s 87 9.796236 5 C s + 51 -5.697539 3 C s 105 -5.697539 6 C s + 123 -5.697539 7 C s 177 -5.697539 10 C s + 52 -1.920010 3 C px 106 1.920010 6 C px + 124 1.920010 7 C px 178 -1.920010 10 C px + + Vector 100 Occ=0.000000D+00 E= 6.811673D-01 Symmetry=b1u + MO Center= 1.8D-16, 3.3D-17, 3.7D-18, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415357 3 C pz 99 0.415357 6 C pz + 117 0.415357 7 C pz 171 0.415357 10 C pz + 42 -0.358192 3 C pz 96 -0.358192 6 C pz + 114 -0.358192 7 C pz 168 -0.358192 10 C pz + 60 -0.331863 4 C pz 78 -0.331863 5 C pz + + Vector 101 Occ=0.000000D+00 E= 6.996190D-01 Symmetry=b3g + MO Center= 2.0D-17, -1.2D-16, 1.2D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.503479 1 C pz 27 0.503479 2 C pz + 135 -0.503479 8 C pz 153 -0.503479 9 C pz + 6 -0.443362 1 C pz 24 -0.443362 2 C pz + 132 0.443362 8 C pz 150 0.443362 9 C pz + 45 0.350740 3 C pz 99 0.350740 6 C pz + + Vector 102 Occ=0.000000D+00 E= 7.001072D-01 Symmetry=b3u + MO Center= -2.8D-12, 2.2D-12, 8.3D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 19.822543 4 C px 88 19.822543 5 C px + 16 -12.270664 1 C px 34 -12.270664 2 C px + 142 -12.270664 8 C px 160 -12.270664 9 C px + 15 11.276662 1 C s 33 -11.276662 2 C s + 141 11.276662 8 C s 159 -11.276662 9 C s + + Vector 103 Occ=0.000000D+00 E= 7.304693D-01 Symmetry=ag + MO Center= 1.2D-12, -5.4D-13, -1.6D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 16.649446 4 C s 87 16.649446 5 C s + 51 -6.827221 3 C s 105 -6.827221 6 C s + 123 -6.827221 7 C s 177 -6.827221 10 C s + 53 -3.643282 3 C py 107 -3.643282 6 C py + 125 3.643282 7 C py 179 3.643282 10 C py + + Vector 104 Occ=0.000000D+00 E= 7.317192D-01 Symmetry=b2g + MO Center= 3.8D-16, -1.6D-15, 1.6D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.598409 4 C pz 90 -1.598409 5 C pz + 45 -0.970160 3 C pz 99 0.970160 6 C pz + 117 0.970160 7 C pz 171 -0.970160 10 C pz + 42 0.504587 3 C pz 63 0.506378 4 C pz + 81 -0.506378 5 C pz 96 -0.504587 6 C pz + + Vector 105 Occ=0.000000D+00 E= 7.341951D-01 Symmetry=b1u + MO Center= -1.2D-14, 1.4D-14, 3.0D-18, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.810994 3 C pz 99 0.810994 6 C pz + 117 0.810994 7 C pz 171 0.810994 10 C pz + 9 -0.689989 1 C pz 27 -0.689989 2 C pz + 135 -0.689989 8 C pz 153 -0.689989 9 C pz + 54 -0.666711 3 C pz 108 -0.666711 6 C pz + + Vector 106 Occ=0.000000D+00 E= 7.550790D-01 Symmetry=au + MO Center= -2.0D-15, -6.5D-14, -5.0D-15, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902544 1 C pz 27 -0.902544 2 C pz + 135 -0.902544 8 C pz 153 0.902544 9 C pz + 18 -0.656233 1 C pz 36 0.656233 2 C pz + 144 0.656233 8 C pz 162 -0.656233 9 C pz + 6 -0.454019 1 C pz 24 0.454019 2 C pz + + Vector 107 Occ=0.000000D+00 E= 7.616872D-01 Symmetry=b2u + MO Center= 1.0D-11, 7.4D-11, 1.0D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 22.762047 3 C s 105 22.762047 6 C s + 123 -22.762047 7 C s 177 -22.762047 10 C s + 15 -12.602161 1 C s 33 -12.602161 2 C s + 141 12.602161 8 C s 159 12.602161 9 C s + 71 7.851780 4 C py 89 7.851780 5 C py + + Vector 108 Occ=0.000000D+00 E= 7.717120D-01 Symmetry=ag + MO Center= -1.3D-12, -7.8D-11, 6.8D-17, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 25.036070 4 C s 87 25.036070 5 C s + 51 -21.100714 3 C s 105 -21.100714 6 C s + 123 -21.100714 7 C s 177 -21.100714 10 C s + 15 8.472782 1 C s 33 8.472782 2 C s + 141 8.472782 8 C s 159 8.472782 9 C s + + Vector 109 Occ=0.000000D+00 E= 7.750060D-01 Symmetry=b2g + MO Center= -2.7D-15, 1.1D-14, 1.0D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.271060 1 C pz 27 -1.271060 2 C pz + 135 1.271060 8 C pz 153 -1.271060 9 C pz + 18 -1.220899 1 C pz 36 1.220899 2 C pz + 144 -1.220899 8 C pz 162 1.220899 9 C pz + 72 -0.832056 4 C pz 90 0.832056 5 C pz + + Vector 110 Occ=0.000000D+00 E= 7.922787D-01 Symmetry=b3g + MO Center= 9.5D-16, -1.2D-14, -1.2D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -1.015219 3 C pz 108 -1.015219 6 C pz + 126 1.015219 7 C pz 180 1.015219 10 C pz + 45 0.933060 3 C pz 99 0.933060 6 C pz + 117 -0.933060 7 C pz 171 -0.933060 10 C pz + 18 0.617362 1 C pz 36 0.617362 2 C pz + + Vector 111 Occ=0.000000D+00 E= 7.930118D-01 Symmetry=b1u + MO Center= 3.7D-14, 7.4D-16, -3.7D-17, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.224379 4 C pz 81 1.224379 5 C pz + 72 -1.211807 4 C pz 90 -1.211807 5 C pz + 60 -0.693581 4 C pz 78 -0.693581 5 C pz + 54 0.656454 3 C pz 108 0.656454 6 C pz + 126 0.656454 7 C pz 180 0.656454 10 C pz + + Vector 112 Occ=0.000000D+00 E= 7.977189D-01 Symmetry=b3u + MO Center= 1.3D-12, 4.9D-12, -1.9D-15, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 15.186251 4 C px 88 15.186251 5 C px + 51 8.192922 3 C s 105 -8.192922 6 C s + 123 -8.192922 7 C s 177 8.192922 10 C s + 57 5.689926 4 C s 75 -5.689926 5 C s + 69 5.406958 4 C s 87 -5.406958 5 C s + + Vector 113 Occ=0.000000D+00 E= 8.123078D-01 Symmetry=b2u + MO Center= 7.1D-14, -8.5D-14, -4.5D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.796074 1 C s 33 6.796074 2 C s + 141 -6.796074 8 C s 159 -6.796074 9 C s + 53 5.599640 3 C py 107 5.599640 6 C py + 125 5.599640 7 C py 179 5.599640 10 C py + 71 4.204408 4 C py 89 4.204408 5 C py + + Vector 114 Occ=0.000000D+00 E= 8.147864D-01 Symmetry=b3u + MO Center= 3.0D-13, 1.3D-13, 3.7D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 19.583571 1 C s 33 -19.583571 2 C s + 141 19.583571 8 C s 159 -19.583571 9 C s + 69 17.844875 4 C s 87 -17.844875 5 C s + 70 12.936282 4 C px 88 12.936282 5 C px + 51 9.364362 3 C s 105 -9.364362 6 C s + + Vector 115 Occ=0.000000D+00 E= 8.231881D-01 Symmetry=b1g + MO Center= -6.1D-12, -7.6D-12, 1.0D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.253034 4 C py 89 -15.253034 5 C py + 15 -10.113101 1 C s 33 10.113101 2 C s + 141 10.113101 8 C s 159 -10.113101 9 C s + 53 8.986718 3 C py 107 -8.986718 6 C py + 125 -8.986718 7 C py 179 8.986718 10 C py + + Vector 116 Occ=0.000000D+00 E= 8.392547D-01 Symmetry=b1g + MO Center= 1.9D-12, -8.1D-13, 4.9D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 18.519926 4 C py 89 -18.519926 5 C py + 53 10.395617 3 C py 107 -10.395617 6 C py + 125 -10.395617 7 C py 179 10.395617 10 C py + 16 -7.355204 1 C px 34 -7.355204 2 C px + 142 7.355204 8 C px 160 7.355204 9 C px + + Vector 117 Occ=0.000000D+00 E= 8.397722D-01 Symmetry=b3u + MO Center= -5.6D-14, 3.1D-14, 2.3D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.982355 1 C s 33 -7.982355 2 C s + 141 7.982355 8 C s 159 -7.982355 9 C s + 69 3.686538 4 C s 87 -3.686538 5 C s + 3 -2.922147 1 C s 21 2.922147 2 C s + 129 -2.922147 8 C s 147 2.922147 9 C s + + Vector 118 Occ=0.000000D+00 E= 8.418981D-01 Symmetry=au + MO Center= 1.7D-15, 6.6D-14, -3.7D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.825462 1 C pz 36 -1.825462 2 C pz + 144 -1.825462 8 C pz 162 1.825462 9 C pz + 54 1.721302 3 C pz 108 -1.721302 6 C pz + 126 1.721302 7 C pz 180 -1.721302 10 C pz + 45 -1.102300 3 C pz 99 1.102300 6 C pz + + Vector 119 Occ=0.000000D+00 E= 8.438316D-01 Symmetry=ag + MO Center= 1.2D-12, -4.6D-12, 7.2D-18, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.668148 4 C s 75 6.668148 5 C s + 69 5.488718 4 C s 87 5.488718 5 C s + 70 -5.197970 4 C px 88 5.197970 5 C px + 39 -3.524262 3 C s 93 -3.524262 6 C s + 111 -3.524262 7 C s 165 -3.524262 10 C s + + Vector 120 Occ=0.000000D+00 E= 8.456493D-01 Symmetry=b2u + MO Center= -5.6D-12, 1.0D-11, 6.4D-17, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.830840 3 C s 93 5.830840 6 C s + 111 -5.830840 7 C s 165 -5.830840 10 C s + 71 4.291917 4 C py 89 4.291917 5 C py + 3 -4.048796 1 C s 21 -4.048796 2 C s + 129 4.048796 8 C s 147 4.048796 9 C s + + Vector 121 Occ=0.000000D+00 E= 8.602522D-01 Symmetry=ag + MO Center= -1.1D-12, -6.2D-12, 3.0D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.852227 4 C s 87 11.852227 5 C s + 15 -3.868036 1 C s 33 -3.868036 2 C s + 141 -3.868036 8 C s 159 -3.868036 9 C s + 3 3.103404 1 C s 21 3.103404 2 C s + 129 3.103404 8 C s 147 3.103404 9 C s + + Vector 122 Occ=0.000000D+00 E= 8.613267D-01 Symmetry=b1g + MO Center= -1.0D-11, -6.6D-13, 3.4D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 16.862414 4 C py 89 -16.862414 5 C py + 53 14.134743 3 C py 107 -14.134743 6 C py + 125 -14.134743 7 C py 179 14.134743 10 C py + 16 -11.615647 1 C px 34 -11.615647 2 C px + 142 11.615647 8 C px 160 11.615647 9 C px + + Vector 123 Occ=0.000000D+00 E= 8.789509D-01 Symmetry=ag + MO Center= -6.0D-13, 9.6D-13, -8.4D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -21.823489 4 C s 87 -21.823489 5 C s + 51 20.838408 3 C s 105 20.838408 6 C s + 123 20.838408 7 C s 177 20.838408 10 C s + 15 -9.871809 1 C s 33 -9.871809 2 C s + 141 -9.871809 8 C s 159 -9.871809 9 C s + + Vector 124 Occ=0.000000D+00 E= 8.792625D-01 Symmetry=b3u + MO Center= 4.4D-12, 1.5D-12, 2.7D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.524441 1 C s 33 -5.524441 2 C s + 141 5.524441 8 C s 159 -5.524441 9 C s + 57 5.357422 4 C s 75 -5.357422 5 C s + 16 -4.599863 1 C px 34 -4.599863 2 C px + 142 -4.599863 8 C px 160 -4.599863 9 C px + + Vector 125 Occ=0.000000D+00 E= 8.809334D-01 Symmetry=b2g + MO Center= -2.8D-14, -1.4D-14, 6.1D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.037121 4 C pz 90 -5.037121 5 C pz + 63 -2.443128 4 C pz 81 2.443128 5 C pz + 54 -1.891815 3 C pz 108 1.891815 6 C pz + 126 1.891815 7 C pz 180 -1.891815 10 C pz + 18 -1.080950 1 C pz 36 1.080950 2 C pz + + Vector 126 Occ=0.000000D+00 E= 8.884830D-01 Symmetry=b1g + MO Center= -3.8D-11, -1.8D-10, -1.3D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.729427 4 C py 89 -17.729427 5 C py + 15 -9.076599 1 C s 33 9.076599 2 C s + 141 9.076599 8 C s 159 -9.076599 9 C s + 51 7.884987 3 C s 105 -7.884987 6 C s + 123 7.884987 7 C s 177 -7.884987 10 C s + + Vector 127 Occ=0.000000D+00 E= 8.944093D-01 Symmetry=b2u + MO Center= 4.2D-11, -1.1D-11, -5.5D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.546352 1 C s 33 5.546352 2 C s + 141 -5.546352 8 C s 159 -5.546352 9 C s + 71 3.762139 4 C py 89 3.762139 5 C py + 51 -2.686610 3 C s 105 -2.686610 6 C s + 123 2.686610 7 C s 177 2.686610 10 C s + + Vector 128 Occ=0.000000D+00 E= 8.962741D-01 Symmetry=b3u + MO Center= -6.5D-12, 1.9D-10, -4.1D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.351348 1 C s 33 -23.351348 2 C s + 141 23.351348 8 C s 159 -23.351348 9 C s + 69 20.474628 4 C s 87 -20.474628 5 C s + 17 9.178026 1 C py 35 -9.178026 2 C py + 143 -9.178026 8 C py 161 9.178026 9 C py + + Vector 129 Occ=0.000000D+00 E= 9.031157D-01 Symmetry=b2u + MO Center= 3.9D-11, 2.8D-11, 1.2D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 25.448891 3 C s 105 25.448891 6 C s + 123 -25.448891 7 C s 177 -25.448891 10 C s + 15 -12.690457 1 C s 33 -12.690457 2 C s + 141 12.690457 8 C s 159 12.690457 9 C s + 71 9.261062 4 C py 89 9.261062 5 C py + + Vector 130 Occ=0.000000D+00 E= 9.099220D-01 Symmetry=ag + MO Center= 9.7D-13, -1.8D-11, 7.2D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.525914 3 C s 69 -6.498270 4 C s + 87 -6.498270 5 C s 105 6.525914 6 C s + 123 6.525914 7 C s 177 6.525914 10 C s + 15 -3.406329 1 C s 33 -3.406329 2 C s + 141 -3.406329 8 C s 159 -3.406329 9 C s + + Vector 131 Occ=0.000000D+00 E= 9.157970D-01 Symmetry=b1g + MO Center= -3.0D-11, -1.4D-12, 5.5D-16, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 14.350479 3 C py 107 -14.350479 6 C py + 125 -14.350479 7 C py 179 14.350479 10 C py + 16 -11.205047 1 C px 34 -11.205047 2 C px + 142 11.205047 8 C px 160 11.205047 9 C px + 39 -9.830805 3 C s 93 9.830805 6 C s + + Vector 132 Occ=0.000000D+00 E= 9.389619D-01 Symmetry=b2u + MO Center= -3.1D-12, 3.1D-13, -1.7D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.602427 3 C s 105 11.602427 6 C s + 123 -11.602427 7 C s 177 -11.602427 10 C s + 15 -6.340261 1 C s 33 -6.340261 2 C s + 141 6.340261 8 C s 159 6.340261 9 C s + 71 4.000652 4 C py 89 4.000652 5 C py + + Vector 133 Occ=0.000000D+00 E= 9.843195D-01 Symmetry=b3u + MO Center= 1.0D-12, -1.8D-10, -4.2D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 26.457394 4 C px 88 26.457394 5 C px + 16 -12.807045 1 C px 34 -12.807045 2 C px + 142 -12.807045 8 C px 160 -12.807045 9 C px + 53 12.712003 3 C py 107 -12.712003 6 C py + 125 12.712003 7 C py 179 -12.712003 10 C py + + Vector 134 Occ=0.000000D+00 E= 9.898331D-01 Symmetry=b1g + MO Center= 3.1D-12, 1.8D-10, -4.0D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.305510 4 C py 89 -15.305510 5 C py + 53 13.313574 3 C py 107 -13.313574 6 C py + 125 -13.313574 7 C py 179 13.313574 10 C py + 16 -11.042619 1 C px 34 -11.042619 2 C px + 142 11.042619 8 C px 160 11.042619 9 C px + + Vector 135 Occ=0.000000D+00 E= 1.092394D+00 Symmetry=b3u + MO Center= -6.0D-13, 9.4D-13, -7.9D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 10.165973 4 C px 88 10.165973 5 C px + 53 7.299895 3 C py 107 -7.299895 6 C py + 125 7.299895 7 C py 179 -7.299895 10 C py + 69 -6.569856 4 C s 87 6.569856 5 C s + 57 5.889541 4 C s 75 -5.889541 5 C s + + Vector 136 Occ=0.000000D+00 E= 1.151031D+00 Symmetry=b2u + MO Center= 7.7D-13, -1.2D-12, 5.0D-18, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.897799 3 C s 93 2.897799 6 C s + 111 -2.897799 7 C s 165 -2.897799 10 C s + 71 2.431538 4 C py 89 2.431538 5 C py + 62 2.411614 4 C py 80 2.411614 5 C py + 3 -1.711183 1 C s 21 -1.711183 2 C s + + Vector 137 Occ=0.000000D+00 E= 1.161198D+00 Symmetry=b1g + MO Center= -2.0D-12, -5.2D-13, -3.8D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.009736 3 C py 107 -7.009736 6 C py + 125 -7.009736 7 C py 179 7.009736 10 C py + 71 6.361384 4 C py 89 -6.361384 5 C py + 16 -5.847111 1 C px 34 -5.847111 2 C px + 142 5.847111 8 C px 160 5.847111 9 C px + + Vector 138 Occ=0.000000D+00 E= 1.193639D+00 Symmetry=ag + MO Center= 2.0D-13, 1.1D-12, -8.3D-19, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 9.381555 4 C s 75 9.381555 5 C s + 39 -5.249428 3 C s 93 -5.249428 6 C s + 111 -5.249428 7 C s 165 -5.249428 10 C s + 69 4.771703 4 C s 87 4.771703 5 C s + 51 -3.805611 3 C s 105 -3.805611 6 C s + + Vector 139 Occ=0.000000D+00 E= 1.215023D+00 Symmetry=b3g + MO Center= -2.4D-13, 4.2D-13, 4.8D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.218143 13 H pz 200 0.218143 14 H pz + 205 -0.218143 15 H pz 220 -0.218143 18 H pz + 65 0.195939 4 C d -1 83 0.195939 5 C d -1 + 49 0.193186 3 C d 1 103 -0.193186 6 C d 1 + 121 0.193186 7 C d 1 175 -0.193186 10 C d 1 + + Vector 140 Occ=0.000000D+00 E= 1.260821D+00 Symmetry=b1u + MO Center= -2.2D-13, -1.4D-14, 6.6D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.254285 11 H pz 190 0.254285 12 H pz + 210 0.254285 16 H pz 215 0.254285 17 H pz + 11 -0.229173 1 C d -1 29 -0.229173 2 C d -1 + 137 0.229173 8 C d -1 155 0.229173 9 C d -1 + 67 0.179078 4 C d 1 85 -0.179078 5 C d 1 + + Vector 141 Occ=0.000000D+00 E= 1.292503D+00 Symmetry=b1u + MO Center= -1.4D-14, 4.6D-13, -1.2D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.308153 4 C d 1 85 -0.308153 5 C d 1 + 13 0.260529 1 C d 1 31 -0.260529 2 C d 1 + 139 0.260529 8 C d 1 157 -0.260529 9 C d 1 + 47 0.184488 3 C d -1 101 0.184488 6 C d -1 + 119 -0.184488 7 C d -1 173 -0.184488 10 C d -1 + + Vector 142 Occ=0.000000D+00 E= 1.293241D+00 Symmetry=au + MO Center= 1.5D-13, 5.2D-13, -2.1D-16, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.289887 13 H pz 200 -0.289887 14 H pz + 205 0.289887 15 H pz 220 -0.289887 18 H pz + 49 0.233093 3 C d 1 103 0.233093 6 C d 1 + 121 -0.233093 7 C d 1 175 -0.233093 10 C d 1 + 65 0.160252 4 C d -1 83 -0.160252 5 C d -1 + + Vector 143 Occ=0.000000D+00 E= 1.319604D+00 Symmetry=b3g + MO Center= -2.7D-13, -4.5D-13, 4.1D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.278346 4 C d -1 83 0.278346 5 C d -1 + 47 -0.244091 3 C d -1 101 -0.244091 6 C d -1 + 119 -0.244091 7 C d -1 173 -0.244091 10 C d -1 + 11 0.203112 1 C d -1 29 0.203112 2 C d -1 + 137 0.203112 8 C d -1 155 0.203112 9 C d -1 + + Vector 144 Occ=0.000000D+00 E= 1.323769D+00 Symmetry=ag + MO Center= -1.5D-12, 1.9D-12, -8.4D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.963984 3 C px 97 -2.963984 6 C px + 115 -2.963984 7 C px 169 2.963984 10 C px + 61 -2.485026 4 C px 79 2.485026 5 C px + 51 2.007074 3 C s 105 2.007074 6 C s + 123 2.007074 7 C s 177 2.007074 10 C s + + Vector 145 Occ=0.000000D+00 E= 1.324471D+00 Symmetry=b2g + MO Center= 1.3D-13, -3.3D-13, -3.4D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.624311 4 C pz 90 -0.624311 5 C pz + 185 -0.241774 11 H pz 190 0.241774 12 H pz + 210 -0.241774 16 H pz 215 0.241774 17 H pz + 54 -0.222042 3 C pz 108 0.222042 6 C pz + 126 0.222042 7 C pz 180 -0.222042 10 C pz + + Vector 146 Occ=0.000000D+00 E= 1.333282D+00 Symmetry=b3g + MO Center= 9.0D-14, -7.6D-14, 3.5D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.269887 1 C d 1 31 -0.269887 2 C d 1 + 139 -0.269887 8 C d 1 157 0.269887 9 C d 1 + 185 -0.218992 11 H pz 190 -0.218992 12 H pz + 210 0.218992 16 H pz 215 0.218992 17 H pz + 195 0.207941 13 H pz 200 0.207941 14 H pz + + Vector 147 Occ=0.000000D+00 E= 1.345894D+00 Symmetry=b2u + MO Center= 1.0D-12, -1.9D-12, -1.2D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.894949 3 C s 93 5.894949 6 C s + 111 -5.894949 7 C s 165 -5.894949 10 C s + 62 4.965275 4 C py 80 4.965275 5 C py + 43 4.798826 3 C px 97 -4.798826 6 C px + 115 4.798826 7 C px 169 -4.798826 10 C px + + Vector 148 Occ=0.000000D+00 E= 1.380127D+00 Symmetry=b1u + MO Center= 6.9D-14, -3.3D-13, 1.3D-16, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 -0.298891 13 H pz 200 -0.298891 14 H pz + 205 -0.298891 15 H pz 220 -0.298891 18 H pz + 67 0.276114 4 C d 1 85 -0.276114 5 C d 1 + 45 0.171597 3 C pz 99 0.171597 6 C pz + 117 0.171597 7 C pz 171 0.171597 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.385435D+00 Symmetry=au + MO Center= 2.6D-13, -1.6D-13, -4.7D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.257242 3 C d -1 65 -0.257607 4 C d -1 + 83 0.257607 5 C d -1 101 -0.257242 6 C d -1 + 119 -0.257242 7 C d -1 173 0.257242 10 C d -1 + 185 -0.232906 11 H pz 190 0.232906 12 H pz + 210 0.232906 16 H pz 215 -0.232906 17 H pz + + Vector 150 Occ=0.000000D+00 E= 1.408780D+00 Symmetry=b1g + MO Center= 4.7D-14, 2.9D-14, 4.9D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.826266 3 C py 107 -5.826266 6 C py + 125 -5.826266 7 C py 179 5.826266 10 C py + 62 -5.728470 4 C py 80 5.728470 5 C py + 16 -4.633449 1 C px 34 -4.633449 2 C px + 142 4.633449 8 C px 160 4.633449 9 C px + + Vector 151 Occ=0.000000D+00 E= 1.421223D+00 Symmetry=b3u + MO Center= 8.2D-13, 9.7D-13, 3.7D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 13.194585 4 C px 79 13.194585 5 C px + 15 10.647249 1 C s 33 -10.647249 2 C s + 69 10.602448 4 C s 87 -10.602448 5 C s + 141 10.647249 8 C s 159 -10.647249 9 C s + 39 6.850886 3 C s 93 -6.850886 6 C s + + Vector 152 Occ=0.000000D+00 E= 1.602619D+00 Symmetry=b3u + MO Center= 3.3D-13, 7.6D-13, 1.3D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 23.514017 4 C s 75 -23.514017 5 C s + 3 -12.994505 1 C s 21 12.994505 2 C s + 129 -12.994505 8 C s 147 12.994505 9 C s + 39 -10.257435 3 C s 93 10.257435 6 C s + 111 10.257435 7 C s 165 -10.257435 10 C s + + Vector 153 Occ=0.000000D+00 E= 1.659324D+00 Symmetry=b1g + MO Center= 1.6D-13, -1.0D-12, 8.6D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 18.696847 3 C s 93 -18.696847 6 C s + 111 18.696847 7 C s 165 -18.696847 10 C s + 62 18.201095 4 C py 80 -18.201095 5 C py + 3 14.526740 1 C s 21 -14.526740 2 C s + 129 -14.526740 8 C s 147 14.526740 9 C s + + Vector 154 Occ=0.000000D+00 E= 1.710363D+00 Symmetry=ag + MO Center= -4.0D-14, -1.0D-15, 8.0D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.902443 4 C s 87 4.902443 5 C s + 51 -2.565872 3 C s 105 -2.565872 6 C s + 123 -2.565872 7 C s 177 -2.565872 10 C s + 70 -0.672452 4 C px 88 0.672452 5 C px + 52 -0.624298 3 C px 53 -0.624734 3 C py + + Vector 155 Occ=0.000000D+00 E= 1.712263D+00 Symmetry=b2g + MO Center= -2.1D-14, -9.9D-14, 6.6D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.284278 4 C pz 81 -1.284278 5 C pz + 45 -0.861935 3 C pz 99 0.861935 6 C pz + 117 0.861935 7 C pz 171 -0.861935 10 C pz + 9 -0.714625 1 C pz 27 0.714625 2 C pz + 135 -0.714625 8 C pz 153 0.714625 9 C pz + + Vector 156 Occ=0.000000D+00 E= 1.722170D+00 Symmetry=b2u + MO Center= 3.0D-13, -1.4D-13, 1.8D-17, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.262855 3 C s 105 1.262855 6 C s + 123 -1.262855 7 C s 177 -1.262855 10 C s + 44 -0.830346 3 C py 98 -0.830346 6 C py + 116 -0.830346 7 C py 170 -0.830346 10 C py + 15 -0.742091 1 C s 33 -0.742091 2 C s + + Vector 157 Occ=0.000000D+00 E= 1.753137D+00 Symmetry=ag + MO Center= 1.3D-14, -1.1D-14, 2.4D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.923422 4 C s 87 1.923422 5 C s + 51 -0.888315 3 C s 105 -0.888315 6 C s + 123 -0.888315 7 C s 177 -0.888315 10 C s + 3 -0.704620 1 C s 21 -0.704620 2 C s + 129 -0.704620 8 C s 147 -0.704620 9 C s + + Vector 158 Occ=0.000000D+00 E= 1.756804D+00 Symmetry=au + MO Center= 4.2D-14, 3.9D-13, 1.6D-17, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.690700 1 C pz 27 -0.690700 2 C pz + 135 -0.690700 8 C pz 153 0.690700 9 C pz + 18 -0.464699 1 C pz 36 0.464699 2 C pz + 144 0.464699 8 C pz 162 -0.464699 9 C pz + 45 0.448538 3 C pz 99 -0.448538 6 C pz + + Vector 159 Occ=0.000000D+00 E= 1.780904D+00 Symmetry=b1u + MO Center= 4.1D-14, 1.0D-13, -8.7D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.472118 3 C pz 99 0.472118 6 C pz + 117 0.472118 7 C pz 171 0.472118 10 C pz + 63 -0.416403 4 C pz 81 -0.416403 5 C pz + 67 -0.388454 4 C d 1 85 0.388454 5 C d 1 + 195 -0.286443 13 H pz 200 -0.286443 14 H pz + + Vector 160 Occ=0.000000D+00 E= 1.819010D+00 Symmetry=b2g + MO Center= 1.8D-14, -2.6D-13, 4.3D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.670837 4 C pz 90 -0.670837 5 C pz + 63 -0.528722 4 C pz 81 0.528722 5 C pz + 9 -0.360198 1 C pz 27 0.360198 2 C pz + 135 -0.360198 8 C pz 153 0.360198 9 C pz + 47 0.353085 3 C d -1 101 -0.353085 6 C d -1 + + Vector 161 Occ=0.000000D+00 E= 1.820781D+00 Symmetry=b2u + MO Center= 1.9D-14, 5.1D-14, 1.1D-20, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.536597 3 C s 105 3.536597 6 C s + 123 -3.536597 7 C s 177 -3.536597 10 C s + 15 -2.147208 1 C s 33 -2.147208 2 C s + 141 2.147208 8 C s 159 2.147208 9 C s + 71 1.472505 4 C py 89 1.472505 5 C py + + Vector 162 Occ=0.000000D+00 E= 1.822812D+00 Symmetry=b1g + MO Center= -2.8D-12, 1.4D-13, 1.1D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.733780 4 C py 89 -5.733780 5 C py + 39 4.620941 3 C s 93 -4.620941 6 C s + 111 4.620941 7 C s 165 -4.620941 10 C s + 3 4.464428 1 C s 21 -4.464428 2 C s + 129 -4.464428 8 C s 147 4.464428 9 C s + + Vector 163 Occ=0.000000D+00 E= 1.829385D+00 Symmetry=ag + MO Center= -9.0D-13, 1.0D-12, 9.7D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.451198 4 C s 87 9.451198 5 C s + 51 -5.464444 3 C s 105 -5.464444 6 C s + 123 -5.464444 7 C s 177 -5.464444 10 C s + 70 -2.174805 4 C px 88 2.174805 5 C px + 57 1.537991 4 C s 75 1.537991 5 C s + + Vector 164 Occ=0.000000D+00 E= 1.836791D+00 Symmetry=b2u + MO Center= 2.3D-12, 9.6D-13, -2.4D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.560098 1 C s 33 2.560098 2 C s + 141 -2.560098 8 C s 159 -2.560098 9 C s + 51 -2.284980 3 C s 105 -2.284980 6 C s + 123 2.284980 7 C s 177 2.284980 10 C s + 39 2.189972 3 C s 93 2.189972 6 C s + + Vector 165 Occ=0.000000D+00 E= 1.838277D+00 Symmetry=b3g + MO Center= -5.4D-14, -9.7D-14, -6.6D-18, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.403647 4 C d -1 83 0.403647 5 C d -1 + 45 0.368407 3 C pz 99 0.368407 6 C pz + 117 -0.368407 7 C pz 171 -0.368407 10 C pz + 195 -0.357570 13 H pz 200 -0.357570 14 H pz + 205 0.357570 15 H pz 220 0.357570 18 H pz + + Vector 166 Occ=0.000000D+00 E= 1.861870D+00 Symmetry=ag + MO Center= -1.1D-12, 1.5D-12, -8.7D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.650601 3 C s 105 2.650601 6 C s + 123 2.650601 7 C s 177 2.650601 10 C s + 15 -2.360158 1 C s 33 -2.360158 2 C s + 141 -2.360158 8 C s 159 -2.360158 9 C s + 44 0.866455 3 C py 98 0.866455 6 C py + + Vector 167 Occ=0.000000D+00 E= 1.879183D+00 Symmetry=b1g + MO Center= -1.8D-13, 7.4D-14, 2.4D-16, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.186961 3 C s 93 -6.186961 6 C s + 111 6.186961 7 C s 165 -6.186961 10 C s + 62 5.814914 4 C py 80 -5.814914 5 C py + 71 4.504038 4 C py 89 -4.504038 5 C py + 15 -2.158523 1 C s 33 2.158523 2 C s + + Vector 168 Occ=0.000000D+00 E= 1.882450D+00 Symmetry=b3u + MO Center= 1.9D-12, -1.1D-13, 1.1D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 8.065860 4 C px 88 8.065860 5 C px + 69 3.954952 4 C s 87 -3.954952 5 C s + 51 3.691137 3 C s 105 -3.691137 6 C s + 123 -3.691137 7 C s 177 3.691137 10 C s + 15 3.443128 1 C s 33 -3.443128 2 C s + + Vector 169 Occ=0.000000D+00 E= 1.885151D+00 Symmetry=b3u + MO Center= -2.3D-13, -9.2D-16, 3.8D-17, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.094338 1 C s 33 -5.094338 2 C s + 141 5.094338 8 C s 159 -5.094338 9 C s + 70 4.067159 4 C px 88 4.067159 5 C px + 16 -3.207208 1 C px 34 -3.207208 2 C px + 142 -3.207208 8 C px 160 -3.207208 9 C px + + Vector 170 Occ=0.000000D+00 E= 1.896372D+00 Symmetry=b2u + MO Center= 6.3D-14, -3.8D-12, -4.5D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.813851 1 C s 21 2.813851 2 C s + 129 -2.813851 8 C s 147 -2.813851 9 C s + 39 -2.185967 3 C s 93 -2.185967 6 C s + 111 2.185967 7 C s 165 2.185967 10 C s + 44 1.743675 3 C py 98 1.743675 6 C py + + Vector 171 Occ=0.000000D+00 E= 1.972445D+00 Symmetry=au + MO Center= -6.9D-13, 7.4D-14, 3.0D-17, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.363094 13 H pz 200 -0.363094 14 H pz + 205 0.363094 15 H pz 220 -0.363094 18 H pz + 49 -0.265886 3 C d 1 103 -0.265886 6 C d 1 + 121 0.265886 7 C d 1 175 0.265886 10 C d 1 + 65 -0.255611 4 C d -1 83 0.255611 5 C d -1 + + Vector 172 Occ=0.000000D+00 E= 1.983099D+00 Symmetry=b3g + MO Center= 6.7D-13, 1.5D-11, 8.4D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.408237 11 H pz 190 0.408237 12 H pz + 210 -0.408237 16 H pz 215 -0.408237 17 H pz + 11 0.269990 1 C d -1 29 0.269990 2 C d -1 + 137 0.269990 8 C d -1 155 0.269990 9 C d -1 + 13 0.220672 1 C d 1 31 -0.220672 2 C d 1 + + Vector 173 Occ=0.000000D+00 E= 1.985313D+00 Symmetry=b1u + MO Center= -1.2D-13, -1.5D-11, -3.9D-20, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.395413 11 H pz 190 0.395413 12 H pz + 210 0.395413 16 H pz 215 0.395413 17 H pz + 11 0.288408 1 C d -1 29 0.288408 2 C d -1 + 137 -0.288408 8 C d -1 155 -0.288408 9 C d -1 + 195 0.225513 13 H pz 200 0.225513 14 H pz + + Vector 174 Occ=0.000000D+00 E= 1.994588D+00 Symmetry=ag + MO Center= 1.4D-13, 1.0D-13, 2.2D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.647951 4 C s 75 4.647951 5 C s + 69 -3.047189 4 C s 87 -3.047189 5 C s + 61 -2.623564 4 C px 79 2.623564 5 C px + 51 2.239660 3 C s 105 2.239660 6 C s + 123 2.239660 7 C s 177 2.239660 10 C s + + Vector 175 Occ=0.000000D+00 E= 2.002063D+00 Symmetry=b3u + MO Center= 1.5D-12, -1.4D-12, 2.6D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.683666 1 C s 33 -7.683666 2 C s + 69 7.712887 4 C s 87 -7.712887 5 C s + 141 7.683666 8 C s 159 -7.683666 9 C s + 57 -3.345239 4 C s 75 3.345239 5 C s + 17 2.889353 1 C py 35 -2.889353 2 C py + + Vector 176 Occ=0.000000D+00 E= 2.058133D+00 Symmetry=ag + MO Center= -2.6D-12, -9.5D-12, 1.5D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.857294 4 C s 87 9.857294 5 C s + 51 -8.097158 3 C s 105 -8.097158 6 C s + 123 -8.097158 7 C s 177 -8.097158 10 C s + 15 3.162150 1 C s 33 3.162150 2 C s + 141 3.162150 8 C s 159 3.162150 9 C s + + Vector 177 Occ=0.000000D+00 E= 2.077848D+00 Symmetry=b2g + MO Center= -2.6D-14, -7.8D-14, -1.9D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.939495 4 C pz 90 -0.939495 5 C pz + 49 -0.387212 3 C d 1 103 -0.387212 6 C d 1 + 121 -0.387212 7 C d 1 175 -0.387212 10 C d 1 + 195 0.350675 13 H pz 200 -0.350675 14 H pz + 205 -0.350675 15 H pz 220 0.350675 18 H pz + + Vector 178 Occ=0.000000D+00 E= 2.114568D+00 Symmetry=b2u + MO Center= 3.7D-12, 8.7D-12, 6.4D-19, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.991822 3 C s 105 10.991822 6 C s + 123 -10.991822 7 C s 177 -10.991822 10 C s + 15 -5.681071 1 C s 33 -5.681071 2 C s + 141 5.681071 8 C s 159 5.681071 9 C s + 71 4.451633 4 C py 89 4.451633 5 C py + + Vector 179 Occ=0.000000D+00 E= 2.150825D+00 Symmetry=b1g + MO Center= -2.9D-12, 3.9D-13, 5.2D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.960791 4 C py 80 -5.960791 5 C py + 71 4.778940 4 C py 89 -4.778940 5 C py + 44 3.472656 3 C py 51 3.464913 3 C s + 98 -3.472656 6 C py 105 -3.464913 6 C s + 116 -3.472656 7 C py 123 3.464913 7 C s + + Vector 180 Occ=0.000000D+00 E= 2.178303D+00 Symmetry=b3u + MO Center= 1.1D-12, -1.5D-13, 2.0D-18, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.633425 4 C px 88 16.633425 5 C px + 53 9.102947 3 C py 107 -9.102947 6 C py + 125 9.102947 7 C py 179 -9.102947 10 C py + 16 -8.679944 1 C px 34 -8.679944 2 C px + 142 -8.679944 8 C px 160 -8.679944 9 C px + + Vector 181 Occ=0.000000D+00 E= 2.187285D+00 Symmetry=b1g + MO Center= 6.2D-12, -4.8D-13, 3.2D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.049006 3 C py 107 -6.049006 6 C py + 125 -6.049006 7 C py 179 6.049006 10 C py + 16 -4.463080 1 C px 34 -4.463080 2 C px + 142 4.463080 8 C px 160 4.463080 9 C px + 71 2.389472 4 C py 89 -2.389472 5 C py + + Vector 182 Occ=0.000000D+00 E= 2.188274D+00 Symmetry=b2u + MO Center= -6.8D-12, 2.1D-13, 3.9D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.553728 3 C s 105 5.553728 6 C s + 123 -5.553728 7 C s 177 -5.553728 10 C s + 15 -3.533023 1 C s 33 -3.533023 2 C s + 141 3.533023 8 C s 159 3.533023 9 C s + 52 2.362965 3 C px 106 -2.362965 6 C px + + Vector 183 Occ=0.000000D+00 E= 2.204312D+00 Symmetry=ag + MO Center= 1.6D-12, -2.3D-13, 9.9D-15, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.275807 4 C s 75 4.275807 5 C s + 3 -1.786368 1 C s 21 -1.786368 2 C s + 44 -1.784965 3 C py 98 -1.784965 6 C py + 116 1.784965 7 C py 129 -1.786368 8 C s + 147 -1.786368 9 C s 170 1.784965 10 C py + + Vector 184 Occ=0.000000D+00 E= 2.204388D+00 Symmetry=b1u + MO Center= 9.7D-14, 6.2D-14, -9.9D-15, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.354264 3 C d 1 103 -0.354264 6 C d 1 + 121 -0.354264 7 C d 1 175 0.354264 10 C d 1 + 47 -0.321129 3 C d -1 101 -0.321129 6 C d -1 + 119 0.321129 7 C d -1 173 0.321129 10 C d -1 + 195 -0.251728 13 H pz 200 -0.251728 14 H pz + + Vector 185 Occ=0.000000D+00 E= 2.205167D+00 Symmetry=b3u + MO Center= -1.5D-12, 1.7D-12, 1.3D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.839937 4 C s 75 -2.839937 5 C s + 61 2.454328 4 C px 79 2.454328 5 C px + 3 -2.173800 1 C s 21 2.173800 2 C s + 129 -2.173800 8 C s 147 2.173800 9 C s + 69 -2.154375 4 C s 87 2.154375 5 C s + + Vector 186 Occ=0.000000D+00 E= 2.263345D+00 Symmetry=b1g + MO Center= 5.9D-12, -4.9D-13, -1.3D-17, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 12.212781 4 C py 89 -12.212781 5 C py + 53 8.298768 3 C py 107 -8.298768 6 C py + 125 -8.298768 7 C py 179 8.298768 10 C py + 16 -7.272745 1 C px 34 -7.272745 2 C px + 142 7.272745 8 C px 160 7.272745 9 C px + + Vector 187 Occ=0.000000D+00 E= 2.270314D+00 Symmetry=b2u + MO Center= -6.1D-12, 2.9D-13, 9.6D-19, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.648313 3 C s 105 2.648313 6 C s + 123 -2.648313 7 C s 177 -2.648313 10 C s + 62 2.224315 4 C py 80 2.224315 5 C py + 3 2.162629 1 C s 21 2.162629 2 C s + 129 -2.162629 8 C s 147 -2.162629 9 C s + + Vector 188 Occ=0.000000D+00 E= 2.279614D+00 Symmetry=b2g + MO Center= -1.9D-14, 1.4D-13, -1.0D-16, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.647432 4 C d 1 85 0.647432 5 C d 1 + 72 0.548839 4 C pz 90 -0.548839 5 C pz + 13 0.287324 1 C d 1 31 0.287324 2 C d 1 + 139 0.287324 8 C d 1 157 0.287324 9 C d 1 + 11 -0.247354 1 C d -1 29 0.247354 2 C d -1 + + Vector 189 Occ=0.000000D+00 E= 2.320102D+00 Symmetry=b3g + MO Center= -1.9D-14, 4.8D-13, 7.1D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.441742 3 C d -1 101 0.441742 6 C d -1 + 119 0.441742 7 C d -1 173 0.441742 10 C d -1 + 11 0.335681 1 C d -1 29 0.335681 2 C d -1 + 137 0.335681 8 C d -1 155 0.335681 9 C d -1 + 65 0.259761 4 C d -1 83 0.259761 5 C d -1 + + Vector 190 Occ=0.000000D+00 E= 2.323574D+00 Symmetry=au + MO Center= -4.1D-14, 6.8D-15, 7.4D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.470735 1 C d 1 31 0.470735 2 C d 1 + 139 -0.470735 8 C d 1 157 -0.470735 9 C d 1 + 65 -0.395670 4 C d -1 83 0.395670 5 C d -1 + 185 0.195269 11 H pz 190 -0.195269 12 H pz + 210 -0.195269 16 H pz 215 0.195269 17 H pz + + Vector 191 Occ=0.000000D+00 E= 2.385001D+00 Symmetry=b3u + MO Center= -1.3D-12, -3.1D-12, -3.1D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.699343 4 C s 87 -7.699343 5 C s + 15 7.446460 1 C s 33 -7.446460 2 C s + 141 7.446460 8 C s 159 -7.446460 9 C s + 61 6.969791 4 C px 79 6.969791 5 C px + 39 3.773335 3 C s 93 -3.773335 6 C s + + Vector 192 Occ=0.000000D+00 E= 2.393752D+00 Symmetry=b1u + MO Center= -5.5D-14, -3.7D-13, -1.8D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.379829 3 C d -1 101 0.379829 6 C d -1 + 119 -0.379829 7 C d -1 173 -0.379829 10 C d -1 + 11 0.347095 1 C d -1 29 0.347095 2 C d -1 + 137 -0.347095 8 C d -1 155 -0.347095 9 C d -1 + 49 0.294344 3 C d 1 103 -0.294344 6 C d 1 + + Vector 193 Occ=0.000000D+00 E= 2.414646D+00 Symmetry=b1g + MO Center= 5.9D-14, 3.9D-12, -3.3D-19, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.581393 3 C py 107 -2.581393 6 C py + 125 -2.581393 7 C py 179 2.581393 10 C py + 71 2.104922 4 C py 89 -2.104922 5 C py + 16 -1.430635 1 C px 34 -1.430635 2 C px + 142 1.430635 8 C px 160 1.430635 9 C px + + Vector 194 Occ=0.000000D+00 E= 2.426441D+00 Symmetry=ag + MO Center= 9.7D-13, -6.0D-14, 1.8D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.268191 4 C s 87 -4.268191 5 C s + 51 3.888491 3 C s 105 3.888491 6 C s + 123 3.888491 7 C s 177 3.888491 10 C s + 57 -2.576880 4 C s 75 -2.576880 5 C s + 15 -1.752498 1 C s 33 -1.752498 2 C s + + Vector 195 Occ=0.000000D+00 E= 2.428986D+00 Symmetry=b3g + MO Center= -6.2D-14, -2.1D-13, 3.3D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.459247 4 C d -1 83 -0.459247 5 C d -1 + 49 0.436464 3 C d 1 103 -0.436464 6 C d 1 + 121 0.436464 7 C d 1 175 -0.436464 10 C d 1 + 195 -0.228872 13 H pz 200 -0.228872 14 H pz + 205 0.228872 15 H pz 220 0.228872 18 H pz + + Vector 196 Occ=0.000000D+00 E= 2.480633D+00 Symmetry=b2g + MO Center= 6.9D-14, 1.4D-13, -1.7D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.427837 1 C d 1 31 0.427837 2 C d 1 + 139 0.427837 8 C d 1 157 0.427837 9 C d 1 + 72 0.420029 4 C pz 90 -0.420029 5 C pz + 11 0.310484 1 C d -1 29 -0.310484 2 C d -1 + 137 -0.310484 8 C d -1 155 0.310484 9 C d -1 + + Vector 197 Occ=0.000000D+00 E= 2.532645D+00 Symmetry=au + MO Center= 1.2D-13, -7.6D-14, -1.0D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.468257 1 C d -1 29 -0.468257 2 C d -1 + 137 0.468257 8 C d -1 155 -0.468257 9 C d -1 + 49 -0.302551 3 C d 1 103 -0.302551 6 C d 1 + 121 0.302551 7 C d 1 175 0.302551 10 C d 1 + 47 -0.260267 3 C d -1 101 0.260267 6 C d -1 + + Vector 198 Occ=0.000000D+00 E= 2.575450D+00 Symmetry=b3u + MO Center= 3.7D-13, -4.4D-14, 1.1D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 7.986196 4 C s 75 -7.986196 5 C s + 15 -5.620154 1 C s 33 5.620154 2 C s + 141 -5.620154 8 C s 159 5.620154 9 C s + 69 -4.554490 4 C s 87 4.554490 5 C s + 61 3.581735 4 C px 79 3.581735 5 C px + + Vector 199 Occ=0.000000D+00 E= 2.631753D+00 Symmetry=b2u + MO Center= -1.2D-16, 4.5D-13, -9.4D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 3.475215 3 C s 93 3.475215 6 C s + 111 -3.475215 7 C s 165 -3.475215 10 C s + 51 -2.220489 3 C s 105 -2.220489 6 C s + 123 2.220489 7 C s 177 2.220489 10 C s + 62 1.967785 4 C py 80 1.967785 5 C py + + Vector 200 Occ=0.000000D+00 E= 2.644111D+00 Symmetry=b1g + MO Center= 6.6D-13, -3.8D-13, 3.0D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.182471 1 C s 21 -3.182471 2 C s + 129 -3.182471 8 C s 147 3.182471 9 C s + 71 1.930247 4 C py 89 -1.930247 5 C py + 15 -1.900828 1 C s 33 1.900828 2 C s + 141 1.900828 8 C s 159 -1.900828 9 C s + + Vector 201 Occ=0.000000D+00 E= 2.659197D+00 Symmetry=au + MO Center= 4.7D-14, 4.2D-14, 1.2D-16, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.523954 4 C d -1 83 -0.523954 5 C d -1 + 13 0.346891 1 C d 1 31 0.346891 2 C d 1 + 139 -0.346891 8 C d 1 157 -0.346891 9 C d 1 + 47 0.323935 3 C d -1 101 -0.323935 6 C d -1 + 119 -0.323935 7 C d -1 173 0.323935 10 C d -1 + + Vector 202 Occ=0.000000D+00 E= 2.679985D+00 Symmetry=ag + MO Center= 3.1D-14, -3.7D-13, -3.2D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.912934 4 C s 75 3.912934 5 C s + 39 -3.343828 3 C s 93 -3.343828 6 C s + 111 -3.343828 7 C s 165 -3.343828 10 C s + 51 1.601812 3 C s 105 1.601812 6 C s + 123 1.601812 7 C s 177 1.601812 10 C s + + Vector 203 Occ=0.000000D+00 E= 2.695268D+00 Symmetry=b2g + MO Center= 5.7D-14, -3.1D-13, 9.7D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.518348 4 C d 1 85 0.518348 5 C d 1 + 47 -0.382728 3 C d -1 101 0.382728 6 C d -1 + 119 -0.382728 7 C d -1 173 0.382728 10 C d -1 + 11 0.289851 1 C d -1 29 -0.289851 2 C d -1 + 137 -0.289851 8 C d -1 155 0.289851 9 C d -1 + + Vector 204 Occ=0.000000D+00 E= 2.759590D+00 Symmetry=b2u + MO Center= -4.7D-13, 2.7D-14, 2.1D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.384362 3 C s 105 3.384362 6 C s + 123 -3.384362 7 C s 177 -3.384362 10 C s + 71 1.354527 4 C py 89 1.354527 5 C py + 52 1.175263 3 C px 106 -1.175263 6 C px + 124 1.175263 7 C px 178 -1.175263 10 C px + + Vector 205 Occ=0.000000D+00 E= 2.784669D+00 Symmetry=ag + MO Center= -1.3D-12, 1.9D-12, -8.6D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.665750 4 C s 87 1.665750 5 C s + 51 -1.326451 3 C s 105 -1.326451 6 C s + 123 -1.326451 7 C s 177 -1.326451 10 C s + 3 -0.817501 1 C s 21 -0.817501 2 C s + 129 -0.817501 8 C s 147 -0.817501 9 C s + + Vector 206 Occ=0.000000D+00 E= 2.801614D+00 Symmetry=b2u + MO Center= 5.9D-14, -2.1D-12, -7.8D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.454186 4 C py 89 1.454186 5 C py + 15 1.177847 1 C s 33 1.177847 2 C s + 141 -1.177847 8 C s 159 -1.177847 9 C s + 182 0.823843 11 H s 187 0.823843 12 H s + 207 -0.823843 16 H s 212 -0.823843 17 H s + + Vector 207 Occ=0.000000D+00 E= 2.812497D+00 Symmetry=b3u + MO Center= 1.1D-12, 2.5D-13, -1.5D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.869259 4 C px 79 2.869259 5 C px + 15 -1.615667 1 C s 33 1.615667 2 C s + 141 -1.615667 8 C s 159 1.615667 9 C s + 3 1.308064 1 C s 21 -1.308064 2 C s + 129 1.308064 8 C s 147 -1.308064 9 C s + + Vector 208 Occ=0.000000D+00 E= 2.828753D+00 Symmetry=b1g + MO Center= -6.7D-14, 1.4D-14, 5.8D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.418195 3 C py 107 -4.418195 6 C py + 125 -4.418195 7 C py 179 4.418195 10 C py + 16 -3.546264 1 C px 34 -3.546264 2 C px + 142 3.546264 8 C px 160 3.546264 9 C px + 71 3.476764 4 C py 89 -3.476764 5 C py + + Vector 209 Occ=0.000000D+00 E= 2.915016D+00 Symmetry=b3u + MO Center= 1.9D-12, -3.1D-13, 6.6D-18, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.055904 4 C s 75 -6.055904 5 C s + 39 -4.628538 3 C s 93 4.628538 6 C s + 111 4.628538 7 C s 165 -4.628538 10 C s + 3 -4.065084 1 C s 21 4.065084 2 C s + 129 -4.065084 8 C s 147 4.065084 9 C s + + Vector 210 Occ=0.000000D+00 E= 2.923527D+00 Symmetry=ag + MO Center= -2.0D-12, 1.2D-13, -1.6D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.783170 1 C s 33 1.783170 2 C s + 141 1.783170 8 C s 159 1.783170 9 C s + 51 -1.386930 3 C s 105 -1.386930 6 C s + 123 -1.386930 7 C s 177 -1.386930 10 C s + 70 0.787508 4 C px 88 -0.787508 5 C px + + Vector 211 Occ=0.000000D+00 E= 2.951296D+00 Symmetry=b3u + MO Center= -4.2D-14, 9.8D-14, -2.4D-18, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.641990 1 C s 33 -4.641990 2 C s + 141 4.641990 8 C s 159 -4.641990 9 C s + 61 4.484091 4 C px 79 4.484091 5 C px + 69 3.578560 4 C s 87 -3.578560 5 C s + 57 3.413818 4 C s 75 -3.413818 5 C s + + Vector 212 Occ=0.000000D+00 E= 3.015504D+00 Symmetry=b1g + MO Center= -9.7D-14, 1.3D-13, 2.4D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 2.312664 4 C py 80 -2.312664 5 C py + 53 -2.049631 3 C py 107 2.049631 6 C py + 125 2.049631 7 C py 179 -2.049631 10 C py + 39 1.724055 3 C s 93 -1.724055 6 C s + 111 1.724055 7 C s 165 -1.724055 10 C s + + Vector 213 Occ=0.000000D+00 E= 3.107352D+00 Symmetry=b1g + MO Center= -5.9D-14, -1.5D-14, 2.1D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.259961 1 C px 34 1.259961 2 C px + 142 -1.259961 8 C px 160 -1.259961 9 C px + 53 -1.246315 3 C py 107 1.246315 6 C py + 125 1.246315 7 C py 179 -1.246315 10 C py + 51 0.929404 3 C s 105 -0.929404 6 C s + + Vector 214 Occ=0.000000D+00 E= 3.146457D+00 Symmetry=b2u + MO Center= 8.3D-14, -7.2D-14, -2.4D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.983406 3 C s 105 3.983406 6 C s + 123 -3.983406 7 C s 177 -3.983406 10 C s + 15 -2.380630 1 C s 33 -2.380630 2 C s + 141 2.380630 8 C s 159 2.380630 9 C s + 52 1.528229 3 C px 106 -1.528229 6 C px + + Vector 215 Occ=0.000000D+00 E= 3.171949D+00 Symmetry=ag + MO Center= -2.6D-14, 1.2D-14, -9.8D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.554732 4 C s 87 -2.554732 5 C s + 51 2.448967 3 C s 105 2.448967 6 C s + 123 2.448967 7 C s 177 2.448967 10 C s + 15 -1.174237 1 C s 33 -1.174237 2 C s + 141 -1.174237 8 C s 159 -1.174237 9 C s + + Vector 216 Occ=0.000000D+00 E= 3.265956D+00 Symmetry=b3u + MO Center= 4.7D-14, -1.9D-13, -6.1D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.612361 1 C s 33 -2.612361 2 C s + 141 2.612361 8 C s 159 -2.612361 9 C s + 69 2.365382 4 C s 87 -2.365382 5 C s + 61 -1.583686 4 C px 79 -1.583686 5 C px + 57 -1.204382 4 C s 75 1.204382 5 C s + + Vector 217 Occ=0.000000D+00 E= 3.557309D+00 Symmetry=b3u + MO Center= 8.0D-14, -9.5D-14, 1.3D-18, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -2.442024 4 C s 75 2.442024 5 C s + 15 2.395993 1 C s 33 -2.395993 2 C s + 141 2.395993 8 C s 159 -2.395993 9 C s + 69 2.349464 4 C s 87 -2.349464 5 C s + 3 1.382213 1 C s 21 -1.382213 2 C s + + Vector 218 Occ=0.000000D+00 E= 3.674828D+00 Symmetry=b1g + MO Center= 3.0D-15, 1.4D-13, 8.1D-19, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.178093 3 C s 93 -2.178093 6 C s + 111 2.178093 7 C s 165 -2.178093 10 C s + 3 1.982873 1 C s 21 -1.982873 2 C s + 129 -1.982873 8 C s 147 1.982873 9 C s + 62 1.879483 4 C py 80 -1.879483 5 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 1465.174109462269 0.000000000000 0.000000000000 + 0.000000000000 578.568019308844 0.000000000000 + 0.000000000000 0.000000000000 2043.742128771113 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 + + 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 -38.487902 -191.432706 -191.432706 344.377510 + 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 -38.313642 -431.366038 -431.366038 824.418435 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -48.300634 -24.150317 -24.150317 0.000000 + + Line search: + step= 1.00 grad=-5.8D-06 hess= 2.0D-06 energy= -385.445328 mode=accept + new step= 1.00 predicted energy= -385.445328 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.70933911 -2.43107837 0.00000000 + 2 C 6.0000 -0.70933911 -2.43107837 0.00000000 + 3 C 6.0000 -1.40189029 -1.24466965 0.00000000 + 4 C 6.0000 -0.71260568 0.00000000 0.00000000 + 5 C 6.0000 0.71260568 0.00000000 0.00000000 + 6 C 6.0000 1.40189029 -1.24466965 0.00000000 + 7 C 6.0000 1.40189029 1.24466965 0.00000000 + 8 C 6.0000 0.70933911 2.43107837 0.00000000 + 9 C 6.0000 -0.70933911 2.43107837 0.00000000 + 10 C 6.0000 -1.40189029 1.24466965 0.00000000 + 11 H 1.0000 1.24762563 -3.37968290 0.00000000 + 12 H 1.0000 -1.24762563 -3.37968290 0.00000000 + 13 H 1.0000 -2.49362071 -1.23969883 0.00000000 + 14 H 1.0000 2.49362071 -1.23969883 0.00000000 + 15 H 1.0000 2.49362071 1.23969883 0.00000000 + 16 H 1.0000 1.24762563 3.37968290 0.00000000 + 17 H 1.0000 -1.24762563 3.37968290 0.00000000 + 18 H 1.0000 -2.49362071 1.23969883 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 457.3509384167 + + 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 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + + The DFT is already converged + + Total DFT energy = -385.445328173379 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + 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. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + 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 50 iters 50 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 + + + + NWChem DFT Gradient Module + -------------------------- + + + naphthalene in ma-SVP basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.340457 -4.594072 0.000000 0.000213 0.000137 0.000000 + 2 C -1.340457 -4.594072 0.000000 -0.000213 0.000137 0.000000 + 3 C -2.649189 -2.352085 0.000000 0.000038 -0.000161 0.000000 + 4 C -1.346629 0.000000 0.000000 0.000187 0.000000 0.000000 + 5 C 1.346629 0.000000 0.000000 -0.000187 0.000000 -0.000000 + 6 C 2.649189 -2.352085 0.000000 -0.000038 -0.000161 0.000000 + 7 C 2.649189 2.352085 0.000000 -0.000038 0.000161 0.000000 + 8 C 1.340457 4.594072 0.000000 0.000213 -0.000137 0.000000 + 9 C -1.340457 4.594072 0.000000 -0.000213 -0.000137 0.000000 + 10 C -2.649189 2.352085 0.000000 0.000038 0.000161 0.000000 + 11 H 2.357671 -6.386675 0.000000 -0.000083 -0.000052 0.000000 + 12 H -2.357671 -6.386675 0.000000 0.000083 -0.000052 0.000000 + 13 H -4.712260 -2.342691 0.000000 -0.000008 0.000049 0.000000 + 14 H 4.712260 -2.342691 0.000000 0.000008 0.000049 0.000000 + 15 H 4.712260 2.342691 0.000000 0.000008 -0.000049 0.000000 + 16 H 2.357671 6.386675 0.000000 -0.000083 0.000052 0.000000 + 17 H -2.357671 6.386675 0.000000 0.000083 0.000052 0.000000 + 18 H -4.712260 2.342691 0.000000 -0.000008 -0.000049 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 1.72 | + ---------------------------------------- + | WALL | 0.00 | 1.72 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -385.44532817 -3.8D-06 0.00012 0.00003 0.00078 0.00207 33.4 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.41868 0.00007 + 2 Stretch 1 6 1.37375 -0.00011 + 3 Stretch 1 11 1.09069 0.00000 + 4 Stretch 2 3 1.37375 -0.00011 + 5 Stretch 2 12 1.09069 0.00000 + 6 Stretch 3 4 1.42278 0.00004 + 7 Stretch 3 13 1.09174 0.00001 + 8 Stretch 4 5 1.42521 -0.00012 + 9 Stretch 4 10 1.42278 0.00004 + 10 Stretch 5 6 1.42278 0.00004 + 11 Stretch 5 7 1.42278 0.00004 + 12 Stretch 6 14 1.09174 0.00001 + 13 Stretch 7 8 1.37375 -0.00011 + 14 Stretch 7 15 1.09174 0.00001 + 15 Stretch 8 9 1.41868 0.00007 + 16 Stretch 8 16 1.09069 0.00000 + 17 Stretch 9 10 1.37375 -0.00011 + 18 Stretch 9 17 1.09069 0.00000 + 19 Stretch 10 18 1.09174 0.00001 + 20 Bend 1 2 3 120.27371 -0.00000 + 21 Bend 1 2 12 119.57278 -0.00005 + 22 Bend 1 6 5 120.74908 -0.00001 + 23 Bend 1 6 14 120.53458 0.00003 + 24 Bend 2 1 6 120.27371 -0.00000 + 25 Bend 2 1 11 119.57278 -0.00005 + 26 Bend 2 3 4 120.74908 -0.00001 + 27 Bend 2 3 13 120.53458 0.00003 + 28 Bend 3 2 12 120.15351 0.00005 + 29 Bend 3 4 5 118.97721 0.00001 + 30 Bend 3 4 10 122.04558 -0.00003 + 31 Bend 4 3 13 118.71634 -0.00002 + 32 Bend 4 5 6 118.97721 0.00001 + 33 Bend 4 5 7 118.97721 0.00001 + 34 Bend 4 10 9 120.74908 -0.00001 + 35 Bend 4 10 18 118.71634 -0.00002 + 36 Bend 5 4 10 118.97721 0.00001 + 37 Bend 5 6 14 118.71634 -0.00002 + 38 Bend 5 7 8 120.74908 -0.00001 + 39 Bend 5 7 15 118.71634 -0.00002 + 40 Bend 6 1 11 120.15351 0.00005 + 41 Bend 6 5 7 122.04558 -0.00003 + 42 Bend 7 8 9 120.27371 -0.00000 + 43 Bend 7 8 16 120.15351 0.00005 + 44 Bend 8 7 15 120.53458 0.00003 + 45 Bend 8 9 10 120.27371 -0.00000 + 46 Bend 8 9 17 119.57278 -0.00005 + 47 Bend 9 8 16 119.57278 -0.00005 + 48 Bend 9 10 18 120.53458 0.00003 + 49 Bend 10 9 17 120.15351 0.00005 + 50 Torsion 1 2 3 4 0.00000 -0.00000 + 51 Torsion 1 2 3 13 180.00000 0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 -0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 -0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 -0.00000 + 59 Torsion 3 2 1 11 180.00000 -0.00000 + 60 Torsion 3 4 5 6 0.00000 -0.00000 + 61 Torsion 3 4 5 7 180.00000 0.00000 + 62 Torsion 3 4 10 9 180.00000 -0.00000 + 63 Torsion 3 4 10 18 0.00000 -0.00000 + 64 Torsion 4 3 2 12 180.00000 -0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 -0.00000 + 67 Torsion 4 5 7 15 180.00000 -0.00000 + 68 Torsion 4 10 9 8 0.00000 0.00000 + 69 Torsion 4 10 9 17 180.00000 0.00000 + 70 Torsion 5 4 3 13 180.00000 -0.00000 + 71 Torsion 5 4 10 9 0.00000 -0.00000 + 72 Torsion 5 4 10 18 180.00000 0.00000 + 73 Torsion 5 6 1 11 180.00000 0.00000 + 74 Torsion 5 7 8 9 0.00000 -0.00000 + 75 Torsion 5 7 8 16 180.00000 -0.00000 + 76 Torsion 6 1 2 12 180.00000 0.00000 + 77 Torsion 6 5 4 10 180.00000 -0.00000 + 78 Torsion 6 5 7 8 180.00000 0.00000 + 79 Torsion 6 5 7 15 0.00000 0.00000 + 80 Torsion 7 5 4 10 -0.00000 0.00000 + 81 Torsion 7 5 6 14 0.00000 -0.00000 + 82 Torsion 7 8 9 10 0.00000 0.00000 + 83 Torsion 7 8 9 17 180.00000 -0.00000 + 84 Torsion 8 9 10 18 180.00000 -0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 0.00000 + 88 Torsion 11 1 2 12 0.00000 -0.00000 + 89 Torsion 11 1 6 14 0.00000 -0.00000 + 90 Torsion 12 2 3 13 0.00000 0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + 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. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + 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 50 iters 50 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 + + + WARNING : Found 2 linear dependencies + S eigenvalue threshold: 1.00000E-05 + Smallest S eigenvalue : 2.40765E-06 + Largest S eigenvalue : 3.84253E-06 + + + !! The overlap matrix has 2 vectors deemed linearly dependent with + eigenvalues: + 2.41D-06 3.84D-06 + + + Loading old vectors from job with title : + +naphthalene in ma-SVP basis set + + + 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 ag 2 b3u 3 b2u 4 ag 5 b1g + 6 b3u 7 b2u 8 ag 9 b1g 10 b3u + 11 ag 12 b2u 13 b3u 14 ag 15 b1g + 16 b2u 17 b3u 18 ag 19 b2u 20 b1g + 21 ag 22 b3u 23 ag 24 b1g 25 b2u + 26 b1u 27 b3u 28 b2u 29 b1g 30 b3g + 31 ag 32 b2g 33 b1u 34 au 35 b3g + 36 b2g 37 ag 38 b2u 39 b3u 40 b1u + 41 b1g 42 ag 43 ag 44 b3u + + Time after variat. SCF: 33.7 + Time prior to 1st pass: 33.7 + + Grid_pts file = ./dft_napht_masvp.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 253312716 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 242 + Stack Space remaining (MW): 26.21 26212740 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -385.4453284766 -8.43D+02 4.88D-05 2.39D-06 34.6 + d= 0,ls=0.0,diis 2 -385.4453288463 -3.70D-07 4.91D-06 7.46D-08 35.4 + + + Total DFT energy = -385.445328846270 + One electron energy = -1424.315734432040 + Coulomb energy = 638.464716493611 + Exchange-Corr. energy = -56.942311605817 + Nuclear repulsion energy = 457.348000697976 + + Numeric. integr. density = 67.999984342753 + + Total iterative time = 1.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 9.0 9.0 + au 1.0 1.0 + b1g 6.0 6.0 + b1u 2.0 2.0 + b2g 1.0 1.0 + b2u 7.0 7.0 + b3g 1.0 1.0 + b3u 7.0 7.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.056958D+01 Symmetry=ag + MO Center= 1.8D-12, 6.2D-15, 2.1D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697896 4 C s 73 0.697896 5 C s + 69 -0.120853 4 C s 87 -0.120853 5 C s + 51 0.059439 3 C s 105 0.059439 6 C s + 123 0.059439 7 C s 177 0.059439 10 C s + 37 0.035078 3 C s 91 0.035078 6 C s + + Vector 2 Occ=2.000000D+00 E=-1.056899D+01 Symmetry=b3u + MO Center= -1.8D-12, 1.2D-14, 1.7D-21, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.697183 4 C s 73 -0.697183 5 C s + 70 -0.056204 4 C px 88 -0.056204 5 C px + 37 0.039113 3 C s 91 -0.039113 6 C s + 109 -0.039113 7 C s 163 0.039113 10 C s + 56 0.032400 4 C s 74 -0.032400 5 C s + + Vector 3 Occ=2.000000D+00 E=-1.056411D+01 Symmetry=b2u + MO Center= -9.1D-12, 1.6D-10, -8.1D-19, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.394553 3 C s 91 0.394553 6 C s + 109 -0.394553 7 C s 163 -0.394553 10 C s + 1 0.298449 1 C s 19 0.298449 2 C s + 127 -0.298449 8 C s 145 -0.298449 9 C s + 51 -0.063722 3 C s 105 -0.063722 6 C s + + Vector 4 Occ=2.000000D+00 E=-1.056406D+01 Symmetry=ag + MO Center= -4.3D-11, -1.7D-10, 3.3D-21, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.390502 3 C s 91 0.390502 6 C s + 109 0.390502 7 C s 163 0.390502 10 C s + 1 0.302470 1 C s 19 0.302470 2 C s + 127 0.302470 8 C s 145 0.302470 9 C s + 69 -0.086889 4 C s 87 -0.086889 5 C s + + Vector 5 Occ=2.000000D+00 E=-1.056400D+01 Symmetry=b1g + MO Center= 1.1D-11, 2.5D-10, -4.5D-18, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.461077 3 C s 91 -0.461077 6 C s + 109 0.461077 7 C s 163 -0.461077 10 C s + 1 -0.178952 1 C s 19 0.178952 2 C s + 127 0.178952 8 C s 145 -0.178952 9 C s + 71 -0.083702 4 C py 89 0.083702 5 C py + + Vector 6 Occ=2.000000D+00 E=-1.056396D+01 Symmetry=b3u + MO Center= 4.5D-11, -2.5D-10, 2.1D-18, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.459541 3 C s 91 -0.459541 6 C s + 109 -0.459541 7 C s 163 0.459541 10 C s + 1 -0.178856 1 C s 19 0.178856 2 C s + 127 -0.178856 8 C s 145 0.178856 9 C s + 55 -0.053849 4 C s 73 0.053849 5 C s + + Vector 7 Occ=2.000000D+00 E=-1.056324D+01 Symmetry=b2u + MO Center= -3.5D-12, 4.7D-10, 9.7D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.394530 1 C s 19 0.394530 2 C s + 127 -0.394530 8 C s 145 -0.394530 9 C s + 37 -0.298266 3 C s 91 -0.298266 6 C s + 109 0.298266 7 C s 163 0.298266 10 C s + 15 -0.028217 1 C s 33 -0.028217 2 C s + + Vector 8 Occ=2.000000D+00 E=-1.056323D+01 Symmetry=ag + MO Center= -6.0D-12, -4.6D-10, 4.5D-21, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.391494 1 C s 19 0.391494 2 C s + 127 0.391494 8 C s 145 0.391494 9 C s + 37 -0.301586 3 C s 91 -0.301586 6 C s + 109 -0.301586 7 C s 163 -0.301586 10 C s + 51 0.032710 3 C s 105 0.032710 6 C s + + Vector 9 Occ=2.000000D+00 E=-1.056281D+01 Symmetry=b1g + MO Center= 1.6D-12, -4.3D-11, 4.1D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.460970 1 C s 19 -0.460970 2 C s + 127 -0.460970 8 C s 145 0.460970 9 C s + 37 0.178770 3 C s 91 -0.178770 6 C s + 109 0.178770 7 C s 163 -0.178770 10 C s + 53 0.080255 3 C py 107 -0.080255 6 C py + + Vector 10 Occ=2.000000D+00 E=-1.056279D+01 Symmetry=b3u + MO Center= 4.6D-12, 4.5D-11, -1.3D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.461024 1 C s 19 -0.461024 2 C s + 127 0.461024 8 C s 145 -0.461024 9 C s + 37 0.178476 3 C s 91 -0.178476 6 C s + 109 -0.178476 7 C s 163 0.178476 10 C s + 70 -0.085594 4 C px 88 -0.085594 5 C px + + Vector 11 Occ=2.000000D+00 E=-9.761535D-01 Symmetry=ag + MO Center= -7.0D-18, 4.4D-17, 1.5D-31, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.255102 4 C s 74 0.255102 5 C s + 69 0.189056 4 C s 87 0.189056 5 C s + 38 0.162479 3 C s 92 0.162479 6 C s + 110 0.162479 7 C s 164 0.162479 10 C s + 2 0.134040 1 C s 20 0.134040 2 C s + + Vector 12 Occ=2.000000D+00 E=-9.189262D-01 Symmetry=b2u + MO Center= -7.2D-15, 1.6D-14, -1.9D-16, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.225081 1 C s 20 0.225081 2 C s + 128 -0.225081 8 C s 146 -0.225081 9 C s + 38 0.158685 3 C s 92 0.158685 6 C s + 110 -0.158685 7 C s 164 -0.158685 10 C s + 1 -0.116644 1 C s 19 -0.116644 2 C s + + Vector 13 Occ=2.000000D+00 E=-8.664818D-01 Symmetry=b3u + MO Center= 3.1D-16, 2.2D-16, 2.9D-30, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.228771 3 C s 92 -0.228771 6 C s + 110 -0.228771 7 C s 164 0.228771 10 C s + 56 0.201116 4 C s 74 -0.201116 5 C s + 70 -0.157489 4 C px 88 -0.157489 5 C px + 37 -0.116437 3 C s 91 0.116437 6 C s + + Vector 14 Occ=2.000000D+00 E=-8.312193D-01 Symmetry=ag + MO Center= 4.5D-15, -1.5D-14, -1.0D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.245150 4 C s 74 -0.245150 5 C s + 2 0.230290 1 C s 20 0.230290 2 C s + 128 0.230290 8 C s 146 0.230290 9 C s + 55 0.120097 4 C s 73 0.120097 5 C s + 1 -0.116160 1 C s 19 -0.116160 2 C s + + Vector 15 Occ=2.000000D+00 E=-8.079376D-01 Symmetry=b1g + MO Center= 8.9D-15, -5.1D-16, -3.7D-31, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.277691 4 C py 89 -0.277691 5 C py + 38 -0.234138 3 C s 92 0.234138 6 C s + 110 -0.234138 7 C s 164 0.234138 10 C s + 2 0.160340 1 C s 20 -0.160340 2 C s + 128 -0.160340 8 C s 146 0.160340 9 C s + + Vector 16 Occ=2.000000D+00 E=-7.069704D-01 Symmetry=b2u + MO Center= 9.8D-17, -1.2D-15, 1.3D-32, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.186974 3 C s 105 -0.186974 6 C s + 123 0.186974 7 C s 177 0.186974 10 C s + 38 0.186030 3 C s 92 0.186030 6 C s + 110 -0.186030 7 C s 164 -0.186030 10 C s + 59 -0.159491 4 C py 77 -0.159491 5 C py + + Vector 17 Occ=2.000000D+00 E=-6.923881D-01 Symmetry=b3u + MO Center= 2.9D-16, 1.9D-14, 3.0D-16, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.200103 4 C s 74 -0.200103 5 C s + 2 0.187896 1 C s 20 -0.187896 2 C s + 128 0.187896 8 C s 146 -0.187896 9 C s + 41 0.167642 3 C py 95 -0.167642 6 C py + 113 0.167642 7 C py 167 -0.167642 10 C py + + Vector 18 Occ=2.000000D+00 E=-6.775480D-01 Symmetry=ag + MO Center= -5.9D-16, -1.9D-17, 9.3D-31, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.198866 4 C px 76 -0.198866 5 C px + 38 -0.169109 3 C s 92 -0.169109 6 C s + 110 -0.169109 7 C s 164 -0.169109 10 C s + 69 -0.149224 4 C s 87 -0.149224 5 C s + 56 0.142272 4 C s 74 0.142272 5 C s + + Vector 19 Occ=2.000000D+00 E=-5.927178D-01 Symmetry=b2u + MO Center= 8.3D-17, 3.7D-16, -2.8D-31, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.185461 3 C s 105 0.185461 6 C s + 123 -0.185461 7 C s 177 -0.185461 10 C s + 40 0.154015 3 C px 94 -0.154015 6 C px + 112 0.154015 7 C px 166 -0.154015 10 C px + 4 -0.146440 1 C px 22 0.146440 2 C px + + Vector 20 Occ=2.000000D+00 E=-5.826969D-01 Symmetry=b1g + MO Center= -5.7D-15, -3.4D-14, 1.1D-16, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.341490 3 C s 93 -0.341490 6 C s + 111 0.341490 7 C s 165 -0.341490 10 C s + 3 0.282357 1 C s 21 -0.282357 2 C s + 129 -0.282357 8 C s 147 0.282357 9 C s + 62 0.180687 4 C py 80 -0.180687 5 C py + + Vector 21 Occ=2.000000D+00 E=-5.695241D-01 Symmetry=ag + MO Center= 1.1D-16, 1.8D-14, 7.1D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.214379 1 C py 23 0.214379 2 C py + 131 -0.214379 8 C py 149 -0.214379 9 C py + 41 -0.143105 3 C py 95 -0.143105 6 C py + 113 0.143105 7 C py 167 0.143105 10 C py + 57 -0.142107 4 C s 75 -0.142107 5 C s + + Vector 22 Occ=2.000000D+00 E=-5.177067D-01 Symmetry=b3u + MO Center= 1.7D-14, 5.2D-14, 2.1D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.391934 4 C s 75 -0.391934 5 C s + 70 0.227493 4 C px 88 0.227493 5 C px + 40 0.212380 3 C px 94 0.212380 6 C px + 112 0.212380 7 C px 166 0.212380 10 C px + 191 -0.205632 13 H s 196 0.205632 14 H s + + Vector 23 Occ=2.000000D+00 E=-5.140696D-01 Symmetry=ag + MO Center= -2.0D-14, 4.3D-15, 3.5D-16, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.248307 4 C px 76 -0.248307 5 C px + 4 0.224645 1 C px 22 -0.224645 2 C px + 130 0.224645 8 C px 148 -0.224645 9 C px + 57 0.151500 4 C s 75 0.151500 5 C s + 181 0.117348 11 H s 186 0.117348 12 H s + + Vector 24 Occ=2.000000D+00 E=-4.874009D-01 Symmetry=b1g + MO Center= 4.0D-13, -4.0D-14, -9.4D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.238315 3 C px 94 0.238315 6 C px + 112 -0.238315 7 C px 166 -0.238315 10 C px + 71 0.224942 4 C py 89 -0.224942 5 C py + 191 -0.193700 13 H s 196 0.193700 14 H s + 201 -0.193700 15 H s 216 0.193700 18 H s + + Vector 25 Occ=2.000000D+00 E=-4.866695D-01 Symmetry=b2u + MO Center= -4.1D-13, -1.6D-14, -1.2D-29, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.225397 4 C py 77 -0.225397 5 C py + 41 0.213034 3 C py 95 0.213034 6 C py + 113 0.213034 7 C py 167 0.213034 10 C py + 5 -0.191414 1 C py 23 -0.191414 2 C py + 131 -0.191414 8 C py 149 -0.191414 9 C py + + Vector 26 Occ=2.000000D+00 E=-4.689924D-01 Symmetry=b1u + MO Center= -3.7D-16, 7.3D-15, -2.5D-15, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.242451 4 C pz 78 0.242451 5 C pz + 42 0.165224 3 C pz 96 0.165224 6 C pz + 114 0.165224 7 C pz 168 0.165224 10 C pz + 6 0.135633 1 C pz 24 0.135633 2 C pz + 132 0.135633 8 C pz 150 0.135633 9 C pz + + Vector 27 Occ=2.000000D+00 E=-4.677244D-01 Symmetry=b3u + MO Center= -6.0D-16, 9.5D-16, -8.3D-29, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.218727 1 C py 23 -0.218727 2 C py + 131 -0.218727 8 C py 149 0.218727 9 C py + 181 -0.202928 11 H s 186 0.202928 12 H s + 206 -0.202928 16 H s 211 0.202928 17 H s + 39 -0.197469 3 C s 93 0.197469 6 C s + + Vector 28 Occ=2.000000D+00 E=-4.346043D-01 Symmetry=b2u + MO Center= 9.3D-15, 5.5D-15, 2.8D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.242864 1 C px 22 -0.242864 2 C px + 130 -0.242864 8 C px 148 0.242864 9 C px + 191 -0.149446 13 H s 196 -0.149446 14 H s + 201 0.149446 15 H s 216 0.149446 18 H s + 40 0.147023 3 C px 94 -0.147023 6 C px + + Vector 29 Occ=2.000000D+00 E=-4.012231D-01 Symmetry=b1g + MO Center= 8.2D-15, -3.8D-15, -1.3D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.228737 3 C py 95 -0.228737 6 C py + 113 -0.228737 7 C py 167 0.228737 10 C py + 59 -0.224698 4 C py 77 0.224698 5 C py + 5 0.186884 1 C py 23 -0.186884 2 C py + 131 0.186884 8 C py 149 -0.186884 9 C py + + Vector 30 Occ=2.000000D+00 E=-3.985531D-01 Symmetry=b3g + MO Center= -6.3D-17, -7.3D-15, -6.8D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.236312 1 C pz 24 0.236312 2 C pz + 132 -0.236312 8 C pz 150 -0.236312 9 C pz + 42 0.155973 3 C pz 96 0.155973 6 C pz + 114 -0.155973 7 C pz 168 -0.155973 10 C pz + 9 0.136077 1 C pz 27 0.136077 2 C pz + + Vector 31 Occ=2.000000D+00 E=-3.931189D-01 Symmetry=ag + MO Center= 1.1D-15, -1.0D-14, 6.7D-18, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.280095 4 C px 76 -0.280095 5 C px + 191 0.170150 13 H s 196 0.170150 14 H s + 201 0.170150 15 H s 216 0.170150 18 H s + 4 -0.166446 1 C px 22 0.166446 2 C px + 40 -0.165948 3 C px 94 0.165948 6 C px + + Vector 32 Occ=2.000000D+00 E=-3.499732D-01 Symmetry=b2g + MO Center= 4.3D-16, 1.3D-16, 1.6D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.233298 3 C pz 96 -0.233298 6 C pz + 114 -0.233298 7 C pz 168 0.233298 10 C pz + 60 0.195444 4 C pz 78 -0.195444 5 C pz + 45 0.146682 3 C pz 99 -0.146682 6 C pz + 117 -0.146682 7 C pz 171 0.146682 10 C pz + + Vector 33 Occ=2.000000D+00 E=-3.009994D-01 Symmetry=b1u + MO Center= -5.5D-16, 3.2D-16, -2.1D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.269676 4 C pz 78 0.269676 5 C pz + 6 -0.233967 1 C pz 24 -0.233967 2 C pz + 132 -0.233967 8 C pz 150 -0.233967 9 C pz + 63 0.190647 4 C pz 81 0.190647 5 C pz + 9 -0.160712 1 C pz 27 -0.160712 2 C pz + + Vector 34 Occ=2.000000D+00 E=-2.718850D-01 Symmetry=au + MO Center= -1.8D-16, -2.2D-16, 9.1D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.254799 3 C pz 96 -0.254799 6 C pz + 114 0.254799 7 C pz 168 -0.254799 10 C pz + 45 0.185939 3 C pz 99 -0.185939 6 C pz + 117 0.185939 7 C pz 171 -0.185939 10 C pz + 6 -0.168014 1 C pz 24 0.168014 2 C pz + + Vector 35 Occ=0.000000D+00 E=-1.985761D-02 Symmetry=b3g + MO Center= 3.1D-16, 5.7D-15, 9.1D-16, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.284792 3 C pz 99 0.284792 6 C pz + 117 -0.284792 7 C pz 171 -0.284792 10 C pz + 42 0.257085 3 C pz 96 0.257085 6 C pz + 114 -0.257085 7 C pz 168 -0.257085 10 C pz + 54 0.252984 3 C pz 108 0.252984 6 C pz + + Vector 36 Occ=0.000000D+00 E= 7.788554D-03 Symmetry=b2g + MO Center= -1.1D-15, 1.8D-14, -9.1D-16, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.406229 4 C pz 90 -0.406229 5 C pz + 18 0.374042 1 C pz 36 -0.374042 2 C pz + 144 0.374042 8 C pz 162 -0.374042 9 C pz + 63 0.341403 4 C pz 81 -0.341403 5 C pz + 9 0.282245 1 C pz 27 -0.282245 2 C pz + + Vector 37 Occ=0.000000D+00 E= 1.935091D-02 Symmetry=ag + MO Center= 3.5D-15, -3.1D-15, -1.6D-17, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 8.494942 4 C s 87 8.494942 5 C s + 51 -5.143058 3 C s 105 -5.143058 6 C s + 123 -5.143058 7 C s 177 -5.143058 10 C s + 70 -2.886634 4 C px 88 2.886634 5 C px + 53 -1.302461 3 C py 107 -1.302461 6 C py + + Vector 38 Occ=0.000000D+00 E= 2.527275D-02 Symmetry=b2u + MO Center= 8.5D-15, -1.4D-13, -2.9D-16, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.188519 1 C s 33 6.188519 2 C s + 141 -6.188519 8 C s 159 -6.188519 9 C s + 51 -4.489915 3 C s 105 -4.489915 6 C s + 123 4.489915 7 C s 177 4.489915 10 C s + 53 2.932871 3 C py 107 2.932871 6 C py + + Vector 39 Occ=0.000000D+00 E= 2.618339D-02 Symmetry=b3u + MO Center= -1.2D-13, 9.8D-17, -2.8D-16, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 5.755212 4 C px 88 5.755212 5 C px + 51 3.773138 3 C s 105 -3.773138 6 C s + 123 -3.773138 7 C s 177 3.773138 10 C s + 15 -3.713644 1 C s 33 3.713644 2 C s + 141 -3.713644 8 C s 159 3.713644 9 C s + + Vector 40 Occ=0.000000D+00 E= 3.774470D-02 Symmetry=b1u + MO Center= -1.4D-15, -6.7D-15, 9.0D-20, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.748390 3 C pz 108 0.748390 6 C pz + 126 0.748390 7 C pz 180 0.748390 10 C pz + 72 -0.665011 4 C pz 90 -0.665011 5 C pz + 63 -0.252736 4 C pz 81 -0.252736 5 C pz + 18 -0.245753 1 C pz 36 -0.245753 2 C pz + + Vector 41 Occ=0.000000D+00 E= 4.672848D-02 Symmetry=b1g + MO Center= -3.3D-14, -1.2D-13, -5.8D-30, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 9.874497 4 C py 89 -9.874497 5 C py + 15 -6.284804 1 C s 33 6.284804 2 C s + 141 6.284804 8 C s 159 -6.284804 9 C s + 53 4.927268 3 C py 107 -4.927268 6 C py + 125 -4.927268 7 C py 179 4.927268 10 C py + + Vector 42 Occ=0.000000D+00 E= 4.733674D-02 Symmetry=ag + MO Center= 1.6D-13, 4.8D-13, -4.5D-17, r^2= 2.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.659498 3 C s 105 11.659498 6 C s + 123 11.659498 7 C s 177 11.659498 10 C s + 69 -9.755109 4 C s 87 -9.755109 5 C s + 15 -6.808950 1 C s 33 -6.808950 2 C s + 141 -6.808950 8 C s 159 -6.808950 9 C s + + Vector 43 Occ=0.000000D+00 E= 6.661565D-02 Symmetry=ag + MO Center= 2.1D-12, 1.6D-12, 1.0D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.421183 4 C s 87 14.421183 5 C s + 51 -7.614558 3 C s 105 -7.614558 6 C s + 123 -7.614558 7 C s 177 -7.614558 10 C s + 70 -3.040640 4 C px 88 3.040640 5 C px + 53 -1.913784 3 C py 107 -1.913784 6 C py + + Vector 44 Occ=0.000000D+00 E= 7.809823D-02 Symmetry=b3u + MO Center= -2.9D-12, -3.9D-13, -3.0D-15, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 15.397107 1 C s 33 -15.397107 2 C s + 141 15.397107 8 C s 159 -15.397107 9 C s + 69 11.717312 4 C s 87 -11.717312 5 C s + 70 10.335185 4 C px 88 10.335185 5 C px + 51 5.355349 3 C s 105 -5.355349 6 C s + + Vector 45 Occ=0.000000D+00 E= 7.836255D-02 Symmetry=b2u + MO Center= -2.8D-13, 1.6D-12, -9.0D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.497362 3 C s 105 17.497362 6 C s + 123 -17.497362 7 C s 177 -17.497362 10 C s + 15 -7.913789 1 C s 33 -7.913789 2 C s + 141 7.913789 8 C s 159 7.913789 9 C s + 71 6.478733 4 C py 89 6.478733 5 C py + + Vector 46 Occ=0.000000D+00 E= 8.242185D-02 Symmetry=b1u + MO Center= 2.9D-16, 1.9D-15, -2.1D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.308602 1 C pz 36 0.308602 2 C pz + 144 0.308602 8 C pz 162 0.308602 9 C pz + 54 0.289275 3 C pz 108 0.289275 6 C pz + 126 0.289275 7 C pz 180 0.289275 10 C pz + 45 -0.252162 3 C pz 99 -0.252162 6 C pz + + Vector 47 Occ=0.000000D+00 E= 9.112269D-02 Symmetry=b2g + MO Center= -4.4D-15, -1.1D-16, 2.8D-15, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 4.167858 4 C pz 90 -4.167858 5 C pz + 54 -2.325456 3 C pz 108 2.325456 6 C pz + 126 2.325456 7 C pz 180 -2.325456 10 C pz + 18 -0.967594 1 C pz 36 0.967594 2 C pz + 144 -0.967594 8 C pz 162 0.967594 9 C pz + + Vector 48 Occ=0.000000D+00 E= 1.024620D-01 Symmetry=b2u + MO Center= -5.0D-12, 1.9D-12, -3.7D-13, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.116561 1 C s 33 7.116561 2 C s + 141 -7.116561 8 C s 159 -7.116561 9 C s + 71 4.382412 4 C py 89 4.382412 5 C py + 53 2.635221 3 C py 107 2.635221 6 C py + 125 2.635221 7 C py 179 2.635221 10 C py + + Vector 49 Occ=0.000000D+00 E= 1.061335D-01 Symmetry=b3g + MO Center= 9.3D-17, 1.5D-15, 3.7D-13, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.624036 1 C pz 36 0.624036 2 C pz + 144 -0.624036 8 C pz 162 -0.624036 9 C pz + 9 -0.242549 1 C pz 27 -0.242549 2 C pz + 135 0.242549 8 C pz 153 0.242549 9 C pz + 54 -0.161388 3 C pz 108 -0.161388 6 C pz + + Vector 50 Occ=0.000000D+00 E= 1.144048D-01 Symmetry=au + MO Center= -6.1D-16, -1.7D-14, -9.7D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.736721 1 C pz 36 -1.736721 2 C pz + 144 -1.736721 8 C pz 162 1.736721 9 C pz + 54 0.703440 3 C pz 108 -0.703440 6 C pz + 126 0.703440 7 C pz 180 -0.703440 10 C pz + 45 0.256916 3 C pz 99 -0.256916 6 C pz + + Vector 51 Occ=0.000000D+00 E= 1.198726D-01 Symmetry=b1g + MO Center= 2.3D-12, -1.6D-12, -3.5D-27, r^2= 2.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -10.550897 3 C py 107 10.550897 6 C py + 125 10.550897 7 C py 179 -10.550897 10 C py + 16 9.637749 1 C px 34 9.637749 2 C px + 142 -9.637749 8 C px 160 -9.637749 9 C px + 51 5.740891 3 C s 105 -5.740891 6 C s + + Vector 52 Occ=0.000000D+00 E= 1.290469D-01 Symmetry=b3u + MO Center= 9.8D-14, 3.7D-12, 6.0D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.093955 3 C s 105 -7.093955 6 C s + 123 -7.093955 7 C s 177 7.093955 10 C s + 15 -3.814596 1 C s 33 3.814596 2 C s + 141 -3.814596 8 C s 159 3.814596 9 C s + 69 3.620120 4 C s 87 -3.620120 5 C s + + Vector 53 Occ=0.000000D+00 E= 1.340501D-01 Symmetry=ag + MO Center= 3.2D-12, 8.8D-13, 5.7D-18, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.145812 4 C s 87 9.145812 5 C s + 51 -6.851640 3 C s 105 -6.851640 6 C s + 123 -6.851640 7 C s 177 -6.851640 10 C s + 52 -2.494142 3 C px 106 2.494142 6 C px + 124 2.494142 7 C px 178 -2.494142 10 C px + + Vector 54 Occ=0.000000D+00 E= 1.515859D-01 Symmetry=b1u + MO Center= -2.9D-19, 3.1D-15, 5.1D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.772164 1 C pz 36 0.772164 2 C pz + 144 0.772164 8 C pz 162 0.772164 9 C pz + 54 -0.586130 3 C pz 108 -0.586130 6 C pz + 126 -0.586130 7 C pz 180 -0.586130 10 C pz + 72 -0.315474 4 C pz 90 -0.315474 5 C pz + + Vector 55 Occ=0.000000D+00 E= 1.540948D-01 Symmetry=au + MO Center= 8.0D-16, -1.0D-15, 6.6D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.781673 3 C pz 108 -0.781673 6 C pz + 126 0.781673 7 C pz 180 -0.781673 10 C pz + 9 0.441584 1 C pz 27 -0.441584 2 C pz + 135 -0.441584 8 C pz 153 0.441584 9 C pz + 18 -0.413021 1 C pz 36 0.413021 2 C pz + + Vector 56 Occ=0.000000D+00 E= 1.605922D-01 Symmetry=ag + MO Center= -7.2D-11, -1.6D-11, 7.1D-17, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 21.345316 3 C s 105 21.345316 6 C s + 123 21.345316 7 C s 177 21.345316 10 C s + 15 -16.122557 1 C s 33 -16.122557 2 C s + 141 -16.122557 8 C s 159 -16.122557 9 C s + 69 -10.819811 4 C s 87 -10.819811 5 C s + + Vector 57 Occ=0.000000D+00 E= 1.608587D-01 Symmetry=b1g + MO Center= 2.2D-11, 8.9D-11, 1.0D-17, r^2= 2.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 19.504095 4 C py 89 -19.504095 5 C py + 15 -15.368062 1 C s 33 15.368062 2 C s + 141 15.368062 8 C s 159 -15.368062 9 C s + 51 13.236655 3 C s 105 -13.236655 6 C s + 123 13.236655 7 C s 177 -13.236655 10 C s + + Vector 58 Occ=0.000000D+00 E= 1.689944D-01 Symmetry=b2g + MO Center= -3.7D-15, 1.1D-14, -4.6D-16, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.084828 1 C pz 36 -3.084828 2 C pz + 144 3.084828 8 C pz 162 -3.084828 9 C pz + 72 -2.584614 4 C pz 90 2.584614 5 C pz + 54 1.968199 3 C pz 108 -1.968199 6 C pz + 126 -1.968199 7 C pz 180 1.968199 10 C pz + + Vector 59 Occ=0.000000D+00 E= 1.734431D-01 Symmetry=b1u + MO Center= -2.6D-14, 2.6D-15, -5.2D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.518552 4 C pz 90 2.518552 5 C pz + 54 -1.728192 3 C pz 108 -1.728192 6 C pz + 126 -1.728192 7 C pz 180 -1.728192 10 C pz + 63 -0.476490 4 C pz 81 -0.476490 5 C pz + 18 0.440120 1 C pz 36 0.440120 2 C pz + + Vector 60 Occ=0.000000D+00 E= 1.750106D-01 Symmetry=b3u + MO Center= -1.6D-12, -1.2D-11, 6.8D-16, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 8.349299 1 C s 33 -8.349299 2 C s + 141 8.349299 8 C s 159 -8.349299 9 C s + 70 -7.819969 4 C px 88 -7.819969 5 C px + 53 -6.715674 3 C py 69 6.687207 4 C s + 87 -6.687207 5 C s 107 6.715674 6 C py + + Vector 61 Occ=0.000000D+00 E= 1.797791D-01 Symmetry=ag + MO Center= 4.7D-11, 2.5D-11, 2.9D-17, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 36.932644 4 C s 87 36.932644 5 C s + 51 -29.049192 3 C s 105 -29.049192 6 C s + 123 -29.049192 7 C s 177 -29.049192 10 C s + 15 10.082487 1 C s 33 10.082487 2 C s + 141 10.082487 8 C s 159 10.082487 9 C s + + Vector 62 Occ=0.000000D+00 E= 1.810489D-01 Symmetry=b2u + MO Center= 1.8D-12, 5.1D-11, 4.3D-15, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.209857 3 C px 106 -3.209857 6 C px + 124 3.209857 7 C px 178 -3.209857 10 C px + 16 3.138963 1 C px 34 -3.138963 2 C px + 142 -3.138963 8 C px 160 3.138963 9 C px + 71 2.804829 4 C py 89 2.804829 5 C py + + Vector 63 Occ=0.000000D+00 E= 1.921752D-01 Symmetry=b3g + MO Center= 2.5D-14, 2.5D-16, 6.2D-14, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 2.128251 3 C pz 108 2.128251 6 C pz + 126 -2.128251 7 C pz 180 -2.128251 10 C pz + 18 -1.150953 1 C pz 36 -1.150953 2 C pz + 144 1.150953 8 C pz 162 1.150953 9 C pz + 45 -0.367130 3 C pz 99 -0.367130 6 C pz + + Vector 64 Occ=0.000000D+00 E= 1.960892D-01 Symmetry=b3u + MO Center= -1.8D-11, -7.3D-11, -9.6D-17, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 45.762359 1 C s 33 -45.762359 2 C s + 141 45.762359 8 C s 159 -45.762359 9 C s + 69 35.347429 4 C s 87 -35.347429 5 C s + 17 10.101298 1 C py 35 -10.101298 2 C py + 143 -10.101298 8 C py 161 10.101298 9 C py + + Vector 65 Occ=0.000000D+00 E= 1.962963D-01 Symmetry=b2u + MO Center= -1.1D-11, -4.6D-11, -7.0D-14, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 41.070542 3 C s 105 41.070542 6 C s + 123 -41.070542 7 C s 177 -41.070542 10 C s + 15 -26.986301 1 C s 33 -26.986301 2 C s + 141 26.986301 8 C s 159 26.986301 9 C s + 52 10.754823 3 C px 106 -10.754823 6 C px + + Vector 66 Occ=0.000000D+00 E= 2.186683D-01 Symmetry=b2u + MO Center= -1.6D-12, -2.0D-11, 4.9D-15, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 17.302240 3 C s 105 17.302240 6 C s + 123 -17.302240 7 C s 177 -17.302240 10 C s + 71 5.639490 4 C py 89 5.639490 5 C py + 15 -4.372468 1 C s 33 -4.372468 2 C s + 53 4.369081 3 C py 107 4.369081 6 C py + + Vector 67 Occ=0.000000D+00 E= 2.233347D-01 Symmetry=b3u + MO Center= 3.5D-11, -4.6D-12, 3.6D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.073419 1 C s 33 -23.073419 2 C s + 141 23.073419 8 C s 159 -23.073419 9 C s + 69 22.224607 4 C s 87 -22.224607 5 C s + 70 14.976572 4 C px 88 14.976572 5 C px + 51 12.345480 3 C s 105 -12.345480 6 C s + + Vector 68 Occ=0.000000D+00 E= 2.253403D-01 Symmetry=b1g + MO Center= -3.5D-12, 6.9D-12, 6.0D-27, r^2= 2.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 29.938587 4 C py 89 -29.938587 5 C py + 16 -24.783561 1 C px 34 -24.783561 2 C px + 142 24.783561 8 C px 160 24.783561 9 C px + 53 22.506634 3 C py 107 -22.506634 6 C py + 125 -22.506634 7 C py 179 22.506634 10 C py + + Vector 69 Occ=0.000000D+00 E= 2.265968D-01 Symmetry=ag + MO Center= 5.1D-12, 3.0D-12, 9.9D-17, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 20.208944 4 C s 87 20.208944 5 C s + 51 -7.151835 3 C s 105 -7.151835 6 C s + 123 -7.151835 7 C s 177 -7.151835 10 C s + 53 -4.421389 3 C py 107 -4.421389 6 C py + 125 4.421389 7 C py 179 4.421389 10 C py + + Vector 70 Occ=0.000000D+00 E= 2.326953D-01 Symmetry=ag + MO Center= 4.6D-12, 2.0D-11, 1.4D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 19.615184 4 C s 87 19.615184 5 C s + 51 -16.403521 3 C s 105 -16.403521 6 C s + 123 -16.403521 7 C s 177 -16.403521 10 C s + 15 6.636408 1 C s 33 6.636408 2 C s + 141 6.636408 8 C s 159 6.636408 9 C s + + Vector 71 Occ=0.000000D+00 E= 2.374565D-01 Symmetry=au + MO Center= -1.2D-14, 2.3D-13, -2.0D-14, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 4.206901 1 C pz 36 -4.206901 2 C pz + 144 -4.206901 8 C pz 162 4.206901 9 C pz + 54 3.695424 3 C pz 108 -3.695424 6 C pz + 126 3.695424 7 C pz 180 -3.695424 10 C pz + 9 -0.400184 1 C pz 27 0.400184 2 C pz + + Vector 72 Occ=0.000000D+00 E= 2.502614D-01 Symmetry=b2g + MO Center= -3.9D-14, -1.8D-13, -2.2D-15, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 12.086049 4 C pz 90 -12.086049 5 C pz + 54 -4.207562 3 C pz 108 4.207562 6 C pz + 126 4.207562 7 C pz 180 -4.207562 10 C pz + 18 -1.845590 1 C pz 36 1.845590 2 C pz + 144 -1.845590 8 C pz 162 1.845590 9 C pz + + Vector 73 Occ=0.000000D+00 E= 2.588788D-01 Symmetry=b2u + MO Center= 1.7D-11, 7.1D-11, 2.9D-16, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 14.154875 3 C s 105 14.154875 6 C s + 123 -14.154875 7 C s 177 -14.154875 10 C s + 71 10.888570 4 C py 89 10.888570 5 C py + 53 5.079730 3 C py 107 5.079730 6 C py + 125 5.079730 7 C py 179 5.079730 10 C py + + Vector 74 Occ=0.000000D+00 E= 2.612595D-01 Symmetry=b1g + MO Center= -2.0D-11, -1.5D-12, 1.9D-14, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 37.009725 4 C py 89 -37.009725 5 C py + 53 22.192002 3 C py 107 -22.192002 6 C py + 125 -22.192002 7 C py 179 22.192002 10 C py + 16 -17.462472 1 C px 34 -17.462472 2 C px + 142 17.462472 8 C px 160 17.462472 9 C px + + Vector 75 Occ=0.000000D+00 E= 2.633316D-01 Symmetry=b2g + MO Center= 7.5D-16, -4.3D-14, 1.3D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 2.194480 4 C pz 90 -2.194480 5 C pz + 18 -1.472814 1 C pz 36 1.472814 2 C pz + 144 -1.472814 8 C pz 162 1.472814 9 C pz + 54 -1.432384 3 C pz 108 1.432384 6 C pz + 126 1.432384 7 C pz 180 -1.432384 10 C pz + + Vector 76 Occ=0.000000D+00 E= 2.752956D-01 Symmetry=b3u + MO Center= -4.0D-12, 3.5D-13, 1.7D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 34.881787 4 C px 88 34.881787 5 C px + 16 -23.610020 1 C px 34 -23.610020 2 C px + 142 -23.610020 8 C px 160 -23.610020 9 C px + 53 22.930710 3 C py 107 -22.930710 6 C py + 125 22.930710 7 C py 179 -22.930710 10 C py + + Vector 77 Occ=0.000000D+00 E= 2.778057D-01 Symmetry=ag + MO Center= -1.5D-12, -1.0D-10, -5.4D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 37.229886 4 C s 87 37.229886 5 C s + 51 -17.059321 3 C s 105 -17.059321 6 C s + 123 -17.059321 7 C s 177 -17.059321 10 C s + 70 -8.440977 4 C px 88 8.440977 5 C px + 53 -5.787717 3 C py 107 -5.787717 6 C py + + Vector 78 Occ=0.000000D+00 E= 2.905611D-01 Symmetry=b2u + MO Center= -1.7D-12, -2.8D-13, -9.3D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.941570 4 C py 89 5.941570 5 C py + 53 -4.630085 3 C py 107 -4.630085 6 C py + 125 -4.630085 7 C py 179 -4.630085 10 C py + 16 -2.593416 1 C px 34 2.593416 2 C px + 142 2.593416 8 C px 160 -2.593416 9 C px + + Vector 79 Occ=0.000000D+00 E= 3.019823D-01 Symmetry=b3u + MO Center= -8.6D-12, -1.0D-10, -5.5D-16, r^2= 2.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 87.441463 4 C px 88 87.441463 5 C px + 53 48.075342 3 C py 107 -48.075342 6 C py + 125 48.075342 7 C py 179 -48.075342 10 C py + 16 -39.868136 1 C px 34 -39.868136 2 C px + 142 -39.868136 8 C px 160 -39.868136 9 C px + + Vector 80 Occ=0.000000D+00 E= 3.085301D-01 Symmetry=b1g + MO Center= -1.8D-12, 6.1D-11, 6.1D-17, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 33.806557 3 C py 107 -33.806557 6 C py + 125 -33.806557 7 C py 179 33.806557 10 C py + 71 33.308612 4 C py 89 -33.308612 5 C py + 16 -28.488353 1 C px 34 -28.488353 2 C px + 142 28.488353 8 C px 160 28.488353 9 C px + + Vector 81 Occ=0.000000D+00 E= 3.245639D-01 Symmetry=b2u + MO Center= -5.4D-13, -6.1D-12, 4.2D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 29.236432 3 C s 105 29.236432 6 C s + 123 -29.236432 7 C s 177 -29.236432 10 C s + 15 -17.487180 1 C s 33 -17.487180 2 C s + 141 17.487180 8 C s 159 17.487180 9 C s + 52 9.103270 3 C px 106 -9.103270 6 C px + + Vector 82 Occ=0.000000D+00 E= 3.328461D-01 Symmetry=b1g + MO Center= 3.6D-13, 5.4D-11, -6.9D-18, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.884222 4 C py 89 -17.884222 5 C py + 51 13.981262 3 C s 105 -13.981262 6 C s + 123 13.981262 7 C s 177 -13.981262 10 C s + 15 -13.168070 1 C s 33 13.168070 2 C s + 141 13.168070 8 C s 159 -13.168070 9 C s + + Vector 83 Occ=0.000000D+00 E= 3.386006D-01 Symmetry=b3u + MO Center= 7.1D-12, -5.9D-11, 9.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 6.711210 4 C s 87 -6.711210 5 C s + 15 5.221882 1 C s 33 -5.221882 2 C s + 141 5.221882 8 C s 159 -5.221882 9 C s + 17 3.750893 1 C py 35 -3.750893 2 C py + 143 -3.750893 8 C py 161 3.750893 9 C py + + Vector 84 Occ=0.000000D+00 E= 3.449062D-01 Symmetry=ag + MO Center= -2.7D-12, 1.5D-12, -3.7D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.821200 4 C s 87 4.821200 5 C s + 39 -1.720850 3 C s 93 -1.720850 6 C s + 111 -1.720850 7 C s 165 -1.720850 10 C s + 15 -1.681395 1 C s 33 -1.681395 2 C s + 141 -1.681395 8 C s 159 -1.681395 9 C s + + Vector 85 Occ=0.000000D+00 E= 3.544500D-01 Symmetry=b1g + MO Center= 6.9D-13, 9.2D-11, -6.7D-16, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 54.113225 3 C py 107 -54.113225 6 C py + 125 -54.113225 7 C py 179 54.113225 10 C py + 16 -42.460894 1 C px 34 -42.460894 2 C px + 71 42.428080 4 C py 89 -42.428080 5 C py + 142 42.460894 8 C px 160 42.460894 9 C px + + Vector 86 Occ=0.000000D+00 E= 3.615507D-01 Symmetry=b3u + MO Center= 2.2D-12, -8.7D-12, 2.6D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 26.424476 4 C s 87 -26.424476 5 C s + 15 25.773513 1 C s 33 -25.773513 2 C s + 141 25.773513 8 C s 159 -25.773513 9 C s + 51 11.270808 3 C s 105 -11.270808 6 C s + 123 -11.270808 7 C s 177 11.270808 10 C s + + Vector 87 Occ=0.000000D+00 E= 3.665549D-01 Symmetry=ag + MO Center= -2.3D-12, 1.6D-11, -1.8D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 34.380890 3 C s 105 34.380890 6 C s + 123 34.380890 7 C s 177 34.380890 10 C s + 69 -33.634165 4 C s 87 -33.634165 5 C s + 15 -17.637782 1 C s 33 -17.637782 2 C s + 141 -17.637782 8 C s 159 -17.637782 9 C s + + Vector 88 Occ=0.000000D+00 E= 3.903465D-01 Symmetry=b3u + MO Center= 8.4D-13, -3.4D-11, 8.6D-17, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 39.940652 1 C s 33 -39.940652 2 C s + 141 39.940652 8 C s 159 -39.940652 9 C s + 69 27.667182 4 C s 87 -27.667182 5 C s + 70 19.162124 4 C px 88 19.162124 5 C px + 16 -15.438433 1 C px 34 -15.438433 2 C px + + Vector 89 Occ=0.000000D+00 E= 3.906416D-01 Symmetry=b1g + MO Center= 4.3D-13, -1.3D-12, 1.1D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 16.679235 3 C py 107 -16.679235 6 C py + 125 -16.679235 7 C py 179 16.679235 10 C py + 16 -9.409062 1 C px 34 -9.409062 2 C px + 142 9.409062 8 C px 160 9.409062 9 C px + 71 5.480604 4 C py 89 -5.480604 5 C py + + Vector 90 Occ=0.000000D+00 E= 4.043665D-01 Symmetry=ag + MO Center= 1.3D-12, -2.5D-12, 2.2D-16, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 14.993201 4 C s 87 14.993201 5 C s + 51 -5.957866 3 C s 105 -5.957866 6 C s + 123 -5.957866 7 C s 177 -5.957866 10 C s + 57 -5.321680 4 C s 75 -5.321680 5 C s + 44 2.424326 3 C py 52 -2.420314 3 C px + + Vector 91 Occ=0.000000D+00 E= 4.156954D-01 Symmetry=b2u + MO Center= -1.7D-12, -3.1D-12, 3.7D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 27.818606 3 C s 105 27.818606 6 C s + 123 -27.818606 7 C s 177 -27.818606 10 C s + 15 -17.890153 1 C s 33 -17.890153 2 C s + 141 17.890153 8 C s 159 17.890153 9 C s + 52 8.024169 3 C px 106 -8.024169 6 C px + + Vector 92 Occ=0.000000D+00 E= 4.428349D-01 Symmetry=b2u + MO Center= -5.5D-13, -2.1D-13, 1.0D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.246466 3 C s 105 5.246466 6 C s + 123 -5.246466 7 C s 177 -5.246466 10 C s + 52 3.984312 3 C px 106 -3.984312 6 C px + 124 3.984312 7 C px 178 -3.984312 10 C px + 71 3.523837 4 C py 89 3.523837 5 C py + + Vector 93 Occ=0.000000D+00 E= 5.487601D-01 Symmetry=b3u + MO Center= 7.1D-13, -7.6D-12, -2.8D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 10.209510 1 C s 33 -10.209510 2 C s + 141 10.209510 8 C s 159 -10.209510 9 C s + 69 9.524726 4 C s 87 -9.524726 5 C s + 57 -7.198449 4 C s 75 7.198449 5 C s + 3 4.543663 1 C s 21 -4.543663 2 C s + + Vector 94 Occ=0.000000D+00 E= 5.663582D-01 Symmetry=b1g + MO Center= 1.1D-12, 1.9D-13, 5.5D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.787273 3 C s 93 -5.787273 6 C s + 111 5.787273 7 C s 165 -5.787273 10 C s + 3 3.889484 1 C s 21 -3.889484 2 C s + 129 -3.889484 8 C s 147 3.889484 9 C s + 71 3.050624 4 C py 89 -3.050624 5 C py + + Vector 95 Occ=0.000000D+00 E= 5.691985D-01 Symmetry=ag + MO Center= -2.4D-14, -1.2D-13, -3.3D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 2.025539 4 C px 88 -2.025539 5 C px + 57 -1.527550 4 C s 75 -1.527550 5 C s + 44 0.792234 3 C py 98 0.792234 6 C py + 116 -0.792234 7 C py 170 -0.792234 10 C py + 51 -0.778493 3 C s 105 -0.778493 6 C s + + Vector 96 Occ=0.000000D+00 E= 5.958124D-01 Symmetry=b2u + MO Center= 2.0D-13, 2.8D-12, 1.0D-15, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 7.116196 3 C s 105 7.116196 6 C s + 123 -7.116196 7 C s 177 -7.116196 10 C s + 15 -3.209118 1 C s 33 -3.209118 2 C s + 141 3.209118 8 C s 159 3.209118 9 C s + 52 2.174215 3 C px 106 -2.174215 6 C px + + Vector 97 Occ=0.000000D+00 E= 6.055681D-01 Symmetry=b3u + MO Center= 4.5D-13, -1.1D-14, 1.4D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 17.552885 4 C px 88 17.552885 5 C px + 53 12.105296 3 C py 107 -12.105296 6 C py + 125 12.105296 7 C py 179 -12.105296 10 C py + 69 -9.346024 4 C s 87 9.346024 5 C s + 16 -8.608291 1 C px 34 -8.608291 2 C px + + Vector 98 Occ=0.000000D+00 E= 6.205253D-01 Symmetry=b1g + MO Center= -2.5D-12, -3.0D-12, 2.2D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 18.429456 3 C py 107 -18.429456 6 C py + 125 -18.429456 7 C py 179 18.429456 10 C py + 16 -14.062071 1 C px 34 -14.062071 2 C px + 142 14.062071 8 C px 160 14.062071 9 C px + 39 -8.475493 3 C s 93 8.475493 6 C s + + Vector 99 Occ=0.000000D+00 E= 6.331563D-01 Symmetry=ag + MO Center= 2.3D-12, -2.6D-12, 4.1D-16, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.816250 4 C s 87 9.816250 5 C s + 51 -5.707110 3 C s 105 -5.707110 6 C s + 123 -5.707110 7 C s 177 -5.707110 10 C s + 52 -1.921667 3 C px 106 1.921667 6 C px + 124 1.921667 7 C px 178 -1.921667 10 C px + + Vector 100 Occ=0.000000D+00 E= 6.811632D-01 Symmetry=b1u + MO Center= 2.6D-16, 2.1D-16, -5.1D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.415325 3 C pz 99 0.415325 6 C pz + 117 0.415325 7 C pz 171 0.415325 10 C pz + 42 -0.358188 3 C pz 96 -0.358188 6 C pz + 114 -0.358188 7 C pz 168 -0.358188 10 C pz + 60 -0.331884 4 C pz 78 -0.331884 5 C pz + + Vector 101 Occ=0.000000D+00 E= 6.996268D-01 Symmetry=b3g + MO Center= 6.3D-17, -2.5D-16, -5.7D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.503479 1 C pz 27 0.503479 2 C pz + 135 -0.503479 8 C pz 153 -0.503479 9 C pz + 6 -0.443355 1 C pz 24 -0.443355 2 C pz + 132 0.443355 8 C pz 150 0.443355 9 C pz + 45 0.350747 3 C pz 99 0.350747 6 C pz + + Vector 102 Occ=0.000000D+00 E= 7.001813D-01 Symmetry=b3u + MO Center= 5.5D-12, -6.7D-12, 1.5D-15, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 19.821138 4 C px 88 19.821138 5 C px + 16 -12.264123 1 C px 34 -12.264123 2 C px + 142 -12.264123 8 C px 160 -12.264123 9 C px + 15 11.277591 1 C s 33 -11.277591 2 C s + 141 11.277591 8 C s 159 -11.277591 9 C s + + Vector 103 Occ=0.000000D+00 E= 7.304498D-01 Symmetry=ag + MO Center= -4.1D-12, -1.5D-12, -3.4D-16, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 16.604966 4 C s 87 16.604966 5 C s + 51 -6.794420 3 C s 105 -6.794420 6 C s + 123 -6.794420 7 C s 177 -6.794420 10 C s + 53 -3.641471 3 C py 107 -3.641471 6 C py + 125 3.641471 7 C py 179 3.641471 10 C py + + Vector 104 Occ=0.000000D+00 E= 7.317240D-01 Symmetry=b2g + MO Center= -3.6D-16, 1.0D-15, -1.4D-15, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.598618 4 C pz 90 -1.598618 5 C pz + 45 -0.970106 3 C pz 99 0.970106 6 C pz + 117 0.970106 7 C pz 171 -0.970106 10 C pz + 42 0.504583 3 C pz 63 0.506201 4 C pz + 81 -0.506201 5 C pz 96 -0.504583 6 C pz + + Vector 105 Occ=0.000000D+00 E= 7.341948D-01 Symmetry=b1u + MO Center= -1.7D-15, 5.2D-16, 3.8D-16, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.810945 3 C pz 99 0.810945 6 C pz + 117 0.810945 7 C pz 171 0.810945 10 C pz + 9 -0.690009 1 C pz 27 -0.690009 2 C pz + 135 -0.690009 8 C pz 153 -0.690009 9 C pz + 54 -0.666635 3 C pz 108 -0.666635 6 C pz + + Vector 106 Occ=0.000000D+00 E= 7.550815D-01 Symmetry=au + MO Center= -2.7D-15, -3.0D-14, -2.1D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.902618 1 C pz 27 -0.902618 2 C pz + 135 -0.902618 8 C pz 153 0.902618 9 C pz + 18 -0.656290 1 C pz 36 0.656290 2 C pz + 144 0.656290 8 C pz 162 -0.656290 9 C pz + 6 -0.454061 1 C pz 24 0.454061 2 C pz + + Vector 107 Occ=0.000000D+00 E= 7.616653D-01 Symmetry=b2u + MO Center= -9.3D-12, 1.6D-10, 1.3D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 22.754451 3 C s 105 22.754451 6 C s + 123 -22.754451 7 C s 177 -22.754451 10 C s + 15 -12.605613 1 C s 33 -12.605613 2 C s + 141 12.605613 8 C s 159 12.605613 9 C s + 71 7.846686 4 C py 89 7.846686 5 C py + + Vector 108 Occ=0.000000D+00 E= 7.716758D-01 Symmetry=ag + MO Center= 8.9D-12, -1.4D-10, 7.4D-18, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 25.077305 4 C s 87 25.077305 5 C s + 51 -21.121228 3 C s 105 -21.121228 6 C s + 123 -21.121228 7 C s 177 -21.121228 10 C s + 15 8.472735 1 C s 33 8.472735 2 C s + 141 8.472735 8 C s 159 8.472735 9 C s + + Vector 109 Occ=0.000000D+00 E= 7.750065D-01 Symmetry=b2g + MO Center= 1.7D-14, 2.4D-14, 1.4D-15, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.271054 1 C pz 27 -1.271054 2 C pz + 135 1.271054 8 C pz 153 -1.271054 9 C pz + 18 -1.220739 1 C pz 36 1.220739 2 C pz + 144 -1.220739 8 C pz 162 1.220739 9 C pz + 72 -0.832704 4 C pz 90 0.832704 5 C pz + + Vector 110 Occ=0.000000D+00 E= 7.922661D-01 Symmetry=b3g + MO Center= -1.1D-14, 1.3D-14, -7.1D-15, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 -1.015165 3 C pz 108 -1.015165 6 C pz + 126 1.015165 7 C pz 180 1.015165 10 C pz + 45 0.933030 3 C pz 99 0.933030 6 C pz + 117 -0.933030 7 C pz 171 -0.933030 10 C pz + 18 0.617307 1 C pz 36 0.617307 2 C pz + + Vector 111 Occ=0.000000D+00 E= 7.930191D-01 Symmetry=b1u + MO Center= -1.4D-14, -1.2D-14, -4.9D-17, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.224538 4 C pz 81 1.224538 5 C pz + 72 -1.212049 4 C pz 90 -1.212049 5 C pz + 60 -0.693604 4 C pz 78 -0.693604 5 C pz + 54 0.656698 3 C pz 108 0.656698 6 C pz + 126 0.656698 7 C pz 180 0.656698 10 C pz + + Vector 112 Occ=0.000000D+00 E= 7.976355D-01 Symmetry=b3u + MO Center= -9.3D-12, 1.6D-13, -6.3D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 15.160438 4 C px 88 15.160438 5 C px + 51 8.189502 3 C s 105 -8.189502 6 C s + 123 -8.189502 7 C s 177 8.189502 10 C s + 57 5.691173 4 C s 75 -5.691173 5 C s + 69 5.409023 4 C s 87 -5.409023 5 C s + + Vector 113 Occ=0.000000D+00 E= 8.123016D-01 Symmetry=b2u + MO Center= -1.5D-13, -1.3D-11, -1.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 6.786669 1 C s 33 6.786669 2 C s + 141 -6.786669 8 C s 159 -6.786669 9 C s + 53 5.599763 3 C py 107 5.599763 6 C py + 125 5.599763 7 C py 179 5.599763 10 C py + 71 4.207856 4 C py 89 4.207856 5 C py + + Vector 114 Occ=0.000000D+00 E= 8.147218D-01 Symmetry=b3u + MO Center= 5.5D-14, 2.2D-11, -8.9D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 19.569143 1 C s 33 -19.569143 2 C s + 141 19.569143 8 C s 159 -19.569143 9 C s + 69 17.830888 4 C s 87 -17.830888 5 C s + 70 12.949490 4 C px 88 12.949490 5 C px + 51 9.359653 3 C s 105 -9.359653 6 C s + + Vector 115 Occ=0.000000D+00 E= 8.232501D-01 Symmetry=b1g + MO Center= 4.2D-12, -5.2D-12, -1.7D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.266084 4 C py 89 -15.266084 5 C py + 15 -10.125133 1 C s 33 10.125133 2 C s + 141 10.125133 8 C s 159 -10.125133 9 C s + 53 8.995498 3 C py 107 -8.995498 6 C py + 125 -8.995498 7 C py 179 8.995498 10 C py + + Vector 116 Occ=0.000000D+00 E= 8.392988D-01 Symmetry=b1g + MO Center= 1.1D-12, 1.7D-13, -3.9D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 18.456405 4 C py 89 -18.456405 5 C py + 53 10.374713 3 C py 107 -10.374713 6 C py + 125 -10.374713 7 C py 179 10.374713 10 C py + 16 -7.347147 1 C px 34 -7.347147 2 C px + 142 7.347147 8 C px 160 7.347147 9 C px + + Vector 117 Occ=0.000000D+00 E= 8.397382D-01 Symmetry=b3u + MO Center= 8.3D-13, -1.3D-13, -4.7D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.990121 1 C s 33 -7.990121 2 C s + 141 7.990121 8 C s 159 -7.990121 9 C s + 69 3.690619 4 C s 87 -3.690619 5 C s + 3 -2.918899 1 C s 21 2.918899 2 C s + 129 -2.918899 8 C s 147 2.918899 9 C s + + Vector 118 Occ=0.000000D+00 E= 8.418948D-01 Symmetry=au + MO Center= 1.4D-14, -8.7D-16, -4.5D-17, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.825417 1 C pz 36 -1.825417 2 C pz + 144 -1.825417 8 C pz 162 1.825417 9 C pz + 54 1.721266 3 C pz 108 -1.721266 6 C pz + 126 1.721266 7 C pz 180 -1.721266 10 C pz + 45 -1.102290 3 C pz 99 1.102290 6 C pz + + Vector 119 Occ=0.000000D+00 E= 8.438587D-01 Symmetry=ag + MO Center= -2.0D-13, 1.7D-12, 2.8D-17, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.666524 4 C s 75 6.666524 5 C s + 69 5.471897 4 C s 87 5.471897 5 C s + 70 -5.192299 4 C px 88 5.192299 5 C px + 39 -3.519899 3 C s 93 -3.519899 6 C s + 111 -3.519899 7 C s 165 -3.519899 10 C s + + Vector 120 Occ=0.000000D+00 E= 8.455723D-01 Symmetry=b2u + MO Center= -8.6D-13, 1.1D-13, 5.4D-15, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.830433 3 C s 93 5.830433 6 C s + 111 -5.830433 7 C s 165 -5.830433 10 C s + 71 4.292336 4 C py 89 4.292336 5 C py + 3 -4.048259 1 C s 21 -4.048259 2 C s + 129 4.048259 8 C s 147 4.048259 9 C s + + Vector 121 Occ=0.000000D+00 E= 8.602387D-01 Symmetry=ag + MO Center= -1.2D-12, -9.7D-12, -1.7D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 11.912995 4 C s 87 11.912995 5 C s + 15 -3.847356 1 C s 33 -3.847356 2 C s + 141 -3.847356 8 C s 159 -3.847356 9 C s + 3 3.099419 1 C s 21 3.099419 2 C s + 129 3.099419 8 C s 147 3.099419 9 C s + + Vector 122 Occ=0.000000D+00 E= 8.612768D-01 Symmetry=b1g + MO Center= 2.1D-11, -2.8D-12, 9.7D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 16.870085 4 C py 89 -16.870085 5 C py + 53 14.152322 3 C py 107 -14.152322 6 C py + 125 -14.152322 7 C py 179 14.152322 10 C py + 16 -11.620757 1 C px 34 -11.620757 2 C px + 142 11.620757 8 C px 160 11.620757 9 C px + + Vector 123 Occ=0.000000D+00 E= 8.789349D-01 Symmetry=ag + MO Center= -1.7D-12, -1.4D-12, 1.2D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -21.810641 4 C s 87 -21.810641 5 C s + 51 20.826738 3 C s 105 20.826738 6 C s + 123 20.826738 7 C s 177 20.826738 10 C s + 15 -9.866664 1 C s 33 -9.866664 2 C s + 141 -9.866664 8 C s 159 -9.866664 9 C s + + Vector 124 Occ=0.000000D+00 E= 8.792465D-01 Symmetry=b3u + MO Center= -9.6D-13, 8.3D-12, 6.8D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.609056 1 C s 33 -5.609056 2 C s + 141 5.609056 8 C s 159 -5.609056 9 C s + 57 5.338880 4 C s 75 -5.338880 5 C s + 16 -4.595356 1 C px 34 -4.595356 2 C px + 142 -4.595356 8 C px 160 -4.595356 9 C px + + Vector 125 Occ=0.000000D+00 E= 8.809335D-01 Symmetry=b2g + MO Center= -7.3D-15, 9.0D-16, -6.9D-14, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 5.037357 4 C pz 90 -5.037357 5 C pz + 63 -2.443108 4 C pz 81 2.443108 5 C pz + 54 -1.892332 3 C pz 108 1.892332 6 C pz + 126 1.892332 7 C pz 180 -1.892332 10 C pz + 18 -1.081254 1 C pz 36 1.081254 2 C pz + + Vector 126 Occ=0.000000D+00 E= 8.885022D-01 Symmetry=b1g + MO Center= -1.3D-12, -2.6D-12, -1.6D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 17.719692 4 C py 89 -17.719692 5 C py + 15 -9.085611 1 C s 33 9.085611 2 C s + 141 9.085611 8 C s 159 -9.085611 9 C s + 51 7.893599 3 C s 105 -7.893599 6 C s + 123 7.893599 7 C s 177 -7.893599 10 C s + + Vector 127 Occ=0.000000D+00 E= 8.943736D-01 Symmetry=b2u + MO Center= -4.4D-13, 9.6D-13, 1.4D-16, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.597899 1 C s 33 5.597899 2 C s + 141 -5.597899 8 C s 159 -5.597899 9 C s + 71 3.716546 4 C py 89 3.716546 5 C py + 51 -2.799947 3 C s 105 -2.799947 6 C s + 123 2.799947 7 C s 177 2.799947 10 C s + + Vector 128 Occ=0.000000D+00 E= 8.963091D-01 Symmetry=b3u + MO Center= -2.1D-13, -4.0D-13, 2.8D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 23.368789 1 C s 33 -23.368789 2 C s + 141 23.368789 8 C s 159 -23.368789 9 C s + 69 20.480684 4 C s 87 -20.480684 5 C s + 17 9.169031 1 C py 35 -9.169031 2 C py + 143 -9.169031 8 C py 161 9.169031 9 C py + + Vector 129 Occ=0.000000D+00 E= 9.030964D-01 Symmetry=b2u + MO Center= -1.1D-11, 3.3D-12, -2.1D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 25.407901 3 C s 105 25.407901 6 C s + 123 -25.407901 7 C s 177 -25.407901 10 C s + 15 -12.636710 1 C s 33 -12.636710 2 C s + 141 12.636710 8 C s 159 12.636710 9 C s + 71 9.277699 4 C py 89 9.277699 5 C py + + Vector 130 Occ=0.000000D+00 E= 9.100040D-01 Symmetry=ag + MO Center= -3.2D-12, -4.2D-13, -5.5D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 6.542098 3 C s 69 -6.529351 4 C s + 87 -6.529351 5 C s 105 6.542098 6 C s + 123 6.542098 7 C s 177 6.542098 10 C s + 15 -3.406823 1 C s 33 -3.406823 2 C s + 141 -3.406823 8 C s 159 -3.406823 9 C s + + Vector 131 Occ=0.000000D+00 E= 9.157819D-01 Symmetry=b1g + MO Center= 1.4D-12, -2.1D-11, 3.3D-16, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 14.331375 3 C py 107 -14.331375 6 C py + 125 -14.331375 7 C py 179 14.331375 10 C py + 16 -11.189208 1 C px 34 -11.189208 2 C px + 142 11.189208 8 C px 160 11.189208 9 C px + 39 -9.833649 3 C s 93 9.833649 6 C s + + Vector 132 Occ=0.000000D+00 E= 9.390285D-01 Symmetry=b2u + MO Center= -5.9D-12, 2.8D-12, 7.7D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 11.637268 3 C s 105 11.637268 6 C s + 123 -11.637268 7 C s 177 -11.637268 10 C s + 15 -6.354371 1 C s 33 -6.354371 2 C s + 141 6.354371 8 C s 159 6.354371 9 C s + 71 4.017508 4 C py 89 4.017508 5 C py + + Vector 133 Occ=0.000000D+00 E= 9.842901D-01 Symmetry=b3u + MO Center= 4.6D-12, 1.3D-11, -4.1D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 26.490527 4 C px 88 26.490527 5 C px + 16 -12.820568 1 C px 34 -12.820568 2 C px + 142 -12.820568 8 C px 160 -12.820568 9 C px + 53 12.731613 3 C py 107 -12.731613 6 C py + 125 12.731613 7 C py 179 -12.731613 10 C py + + Vector 134 Occ=0.000000D+00 E= 9.898282D-01 Symmetry=b1g + MO Center= 2.6D-12, 2.2D-13, -8.3D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 15.293763 4 C py 89 -15.293763 5 C py + 53 13.321751 3 C py 107 -13.321751 6 C py + 125 -13.321751 7 C py 179 13.321751 10 C py + 16 -11.046360 1 C px 34 -11.046360 2 C px + 142 11.046360 8 C px 160 11.046360 9 C px + + Vector 135 Occ=0.000000D+00 E= 1.092305D+00 Symmetry=b3u + MO Center= -7.4D-13, 1.9D-13, 4.0D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 10.172007 4 C px 88 10.172007 5 C px + 53 7.301629 3 C py 107 -7.301629 6 C py + 125 7.301629 7 C py 179 -7.301629 10 C py + 69 -6.561207 4 C s 87 6.561207 5 C s + 57 5.886732 4 C s 75 -5.886732 5 C s + + Vector 136 Occ=0.000000D+00 E= 1.151144D+00 Symmetry=b2u + MO Center= 1.2D-13, -1.1D-12, 2.0D-18, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.906117 3 C s 93 2.906117 6 C s + 111 -2.906117 7 C s 165 -2.906117 10 C s + 71 2.438070 4 C py 89 2.438070 5 C py + 62 2.415769 4 C py 80 2.415769 5 C py + 3 -1.716134 1 C s 21 -1.716134 2 C s + + Vector 137 Occ=0.000000D+00 E= 1.161098D+00 Symmetry=b1g + MO Center= 7.7D-13, 3.1D-13, 1.2D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 7.020749 3 C py 107 -7.020749 6 C py + 125 -7.020749 7 C py 179 7.020749 10 C py + 71 6.368623 4 C py 89 -6.368623 5 C py + 16 -5.853157 1 C px 34 -5.853157 2 C px + 142 5.853157 8 C px 160 5.853157 9 C px + + Vector 138 Occ=0.000000D+00 E= 1.193645D+00 Symmetry=ag + MO Center= 1.1D-12, 9.7D-13, -2.1D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 9.381575 4 C s 75 9.381575 5 C s + 39 -5.245223 3 C s 93 -5.245223 6 C s + 111 -5.245223 7 C s 165 -5.245223 10 C s + 69 4.766138 4 C s 87 4.766138 5 C s + 51 -3.797294 3 C s 105 -3.797294 6 C s + + Vector 139 Occ=0.000000D+00 E= 1.215001D+00 Symmetry=b3g + MO Center= -2.3D-13, 4.1D-13, -2.2D-17, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.218058 13 H pz 200 0.218058 14 H pz + 205 -0.218058 15 H pz 220 -0.218058 18 H pz + 65 0.195963 4 C d -1 83 0.195963 5 C d -1 + 49 0.193119 3 C d 1 103 -0.193119 6 C d 1 + 121 0.193119 7 C d 1 175 -0.193119 10 C d 1 + + Vector 140 Occ=0.000000D+00 E= 1.260864D+00 Symmetry=b1u + MO Center= -2.4D-13, 7.8D-15, 7.3D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.254509 11 H pz 190 0.254509 12 H pz + 210 0.254509 16 H pz 215 0.254509 17 H pz + 11 -0.229184 1 C d -1 29 -0.229184 2 C d -1 + 137 0.229184 8 C d -1 155 0.229184 9 C d -1 + 67 0.178807 4 C d 1 85 -0.178807 5 C d 1 + + Vector 141 Occ=0.000000D+00 E= 1.292416D+00 Symmetry=b1u + MO Center= -1.5D-14, 4.9D-13, -7.6D-18, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.308297 4 C d 1 85 -0.308297 5 C d 1 + 13 0.260505 1 C d 1 31 -0.260505 2 C d 1 + 139 0.260505 8 C d 1 157 -0.260505 9 C d 1 + 47 0.184648 3 C d -1 101 0.184648 6 C d -1 + 119 -0.184648 7 C d -1 173 -0.184648 10 C d -1 + + Vector 142 Occ=0.000000D+00 E= 1.293269D+00 Symmetry=au + MO Center= 1.4D-13, 5.6D-13, 1.6D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.289933 13 H pz 200 -0.289933 14 H pz + 205 0.289933 15 H pz 220 -0.289933 18 H pz + 49 0.233141 3 C d 1 103 0.233141 6 C d 1 + 121 -0.233141 7 C d 1 175 -0.233141 10 C d 1 + 65 0.160453 4 C d -1 83 -0.160453 5 C d -1 + + Vector 143 Occ=0.000000D+00 E= 1.319634D+00 Symmetry=b3g + MO Center= -2.7D-13, -4.6D-13, -8.5D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.278429 4 C d -1 83 0.278429 5 C d -1 + 47 -0.243999 3 C d -1 101 -0.243999 6 C d -1 + 119 -0.243999 7 C d -1 173 -0.243999 10 C d -1 + 11 0.203293 1 C d -1 29 0.203293 2 C d -1 + 137 0.203293 8 C d -1 155 0.203293 9 C d -1 + + Vector 144 Occ=0.000000D+00 E= 1.323907D+00 Symmetry=ag + MO Center= -5.1D-14, -8.1D-14, 2.0D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 2.965099 3 C px 97 -2.965099 6 C px + 115 -2.965099 7 C px 169 2.965099 10 C px + 61 -2.480528 4 C px 79 2.480528 5 C px + 51 2.015212 3 C s 105 2.015212 6 C s + 123 2.015212 7 C s 177 2.015212 10 C s + + Vector 145 Occ=0.000000D+00 E= 1.324563D+00 Symmetry=b2g + MO Center= 1.4D-13, -3.7D-13, -2.8D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.624479 4 C pz 90 -0.624479 5 C pz + 185 -0.241723 11 H pz 190 0.241723 12 H pz + 210 -0.241723 16 H pz 215 0.241723 17 H pz + 54 -0.222130 3 C pz 108 0.222130 6 C pz + 126 0.222130 7 C pz 180 -0.222130 10 C pz + + Vector 146 Occ=0.000000D+00 E= 1.333173D+00 Symmetry=b3g + MO Center= 8.6D-14, -1.1D-13, 3.2D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.270000 1 C d 1 31 -0.270000 2 C d 1 + 139 -0.270000 8 C d 1 157 0.270000 9 C d 1 + 185 -0.218658 11 H pz 190 -0.218658 12 H pz + 210 0.218658 16 H pz 215 0.218658 17 H pz + 195 0.208081 13 H pz 200 0.208081 14 H pz + + Vector 147 Occ=0.000000D+00 E= 1.345835D+00 Symmetry=b2u + MO Center= -1.4D-12, -1.7D-14, 7.5D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 5.893112 3 C s 93 5.893112 6 C s + 111 -5.893112 7 C s 165 -5.893112 10 C s + 62 4.967813 4 C py 80 4.967813 5 C py + 43 4.798031 3 C px 97 -4.798031 6 C px + 115 4.798031 7 C px 169 -4.798031 10 C px + + Vector 148 Occ=0.000000D+00 E= 1.380090D+00 Symmetry=b1u + MO Center= 7.8D-14, -3.2D-13, 2.3D-18, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 -0.298969 13 H pz 200 -0.298969 14 H pz + 205 -0.298969 15 H pz 220 -0.298969 18 H pz + 67 0.276151 4 C d 1 85 -0.276151 5 C d 1 + 45 0.171604 3 C pz 99 0.171604 6 C pz + 117 0.171604 7 C pz 171 0.171604 10 C pz + + Vector 149 Occ=0.000000D+00 E= 1.385450D+00 Symmetry=au + MO Center= 2.6D-13, -1.7D-13, -6.0D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.257257 3 C d -1 65 -0.257469 4 C d -1 + 83 0.257469 5 C d -1 101 -0.257257 6 C d -1 + 119 -0.257257 7 C d -1 173 0.257257 10 C d -1 + 185 -0.232972 11 H pz 190 0.232972 12 H pz + 210 0.232972 16 H pz 215 -0.232972 17 H pz + + Vector 150 Occ=0.000000D+00 E= 1.408704D+00 Symmetry=b1g + MO Center= -5.3D-13, 9.7D-14, 5.3D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 5.825807 3 C py 107 -5.825807 6 C py + 125 -5.825807 7 C py 179 5.825807 10 C py + 62 -5.723926 4 C py 80 5.723926 5 C py + 16 -4.633769 1 C px 34 -4.633769 2 C px + 142 4.633769 8 C px 160 4.633769 9 C px + + Vector 151 Occ=0.000000D+00 E= 1.421107D+00 Symmetry=b3u + MO Center= 3.6D-13, -1.2D-13, 9.6D-18, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 13.198357 4 C px 79 13.198357 5 C px + 15 10.653793 1 C s 33 -10.653793 2 C s + 69 10.604376 4 C s 87 -10.604376 5 C s + 141 10.653793 8 C s 159 -10.653793 9 C s + 39 6.844064 3 C s 93 -6.844064 6 C s + + Vector 152 Occ=0.000000D+00 E= 1.602697D+00 Symmetry=b3u + MO Center= 3.2D-14, -6.5D-13, -2.5D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 23.504687 4 C s 75 -23.504687 5 C s + 3 -12.997401 1 C s 21 12.997401 2 C s + 129 -12.997401 8 C s 147 12.997401 9 C s + 39 -10.255182 3 C s 93 10.255182 6 C s + 111 10.255182 7 C s 165 -10.255182 10 C s + + Vector 153 Occ=0.000000D+00 E= 1.659297D+00 Symmetry=b1g + MO Center= 1.5D-12, -3.1D-13, -1.4D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 18.697010 3 C s 93 -18.697010 6 C s + 111 18.697010 7 C s 165 -18.697010 10 C s + 62 18.210812 4 C py 80 -18.210812 5 C py + 3 14.528099 1 C s 21 -14.528099 2 C s + 129 -14.528099 8 C s 147 14.528099 9 C s + + Vector 154 Occ=0.000000D+00 E= 1.710320D+00 Symmetry=ag + MO Center= -3.1D-13, 5.0D-13, 1.3D-16, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 4.900186 4 C s 87 4.900186 5 C s + 51 -2.562599 3 C s 105 -2.562599 6 C s + 123 -2.562599 7 C s 177 -2.562599 10 C s + 70 -0.672030 4 C px 88 0.672030 5 C px + 52 -0.623227 3 C px 53 -0.625059 3 C py + + Vector 155 Occ=0.000000D+00 E= 1.712232D+00 Symmetry=b2g + MO Center= 4.9D-15, -8.3D-14, -1.9D-17, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 1.284350 4 C pz 81 -1.284350 5 C pz + 45 -0.861947 3 C pz 99 0.861947 6 C pz + 117 0.861947 7 C pz 171 -0.861947 10 C pz + 9 -0.714657 1 C pz 27 0.714657 2 C pz + 135 -0.714657 8 C pz 153 0.714657 9 C pz + + Vector 156 Occ=0.000000D+00 E= 1.722287D+00 Symmetry=b2u + MO Center= 5.0D-13, -1.2D-13, 3.6D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.258070 3 C s 105 1.258070 6 C s + 123 -1.258070 7 C s 177 -1.258070 10 C s + 44 -0.827844 3 C py 98 -0.827844 6 C py + 116 -0.827844 7 C py 170 -0.827844 10 C py + 15 -0.739450 1 C s 33 -0.739450 2 C s + + Vector 157 Occ=0.000000D+00 E= 1.752936D+00 Symmetry=ag + MO Center= 3.5D-14, -1.8D-13, 3.9D-18, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.923893 4 C s 87 1.923893 5 C s + 51 -0.891157 3 C s 105 -0.891157 6 C s + 123 -0.891157 7 C s 177 -0.891157 10 C s + 3 -0.707771 1 C s 21 -0.707771 2 C s + 129 -0.707771 8 C s 147 -0.707771 9 C s + + Vector 158 Occ=0.000000D+00 E= 1.756782D+00 Symmetry=au + MO Center= 4.6D-14, 3.6D-13, -1.0D-16, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.690768 1 C pz 27 -0.690768 2 C pz + 135 -0.690768 8 C pz 153 0.690768 9 C pz + 18 -0.464605 1 C pz 36 0.464605 2 C pz + 144 0.464605 8 C pz 162 -0.464605 9 C pz + 45 0.448393 3 C pz 99 -0.448393 6 C pz + + Vector 159 Occ=0.000000D+00 E= 1.780936D+00 Symmetry=b1u + MO Center= 1.2D-14, 9.7D-14, 1.1D-17, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.472158 3 C pz 99 0.472158 6 C pz + 117 0.472158 7 C pz 171 0.472158 10 C pz + 63 -0.416611 4 C pz 81 -0.416611 5 C pz + 67 -0.388553 4 C d 1 85 0.388553 5 C d 1 + 195 -0.286425 13 H pz 200 -0.286425 14 H pz + + Vector 160 Occ=0.000000D+00 E= 1.818898D+00 Symmetry=b2g + MO Center= 1.5D-14, -2.5D-13, -4.1D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.670130 4 C pz 90 -0.670130 5 C pz + 63 -0.528509 4 C pz 81 0.528509 5 C pz + 9 -0.360318 1 C pz 27 0.360318 2 C pz + 135 -0.360318 8 C pz 153 0.360318 9 C pz + 47 0.352963 3 C d -1 101 -0.352963 6 C d -1 + + Vector 161 Occ=0.000000D+00 E= 1.821064D+00 Symmetry=b2u + MO Center= 6.3D-12, 4.3D-13, 1.1D-16, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.564694 3 C s 105 3.564694 6 C s + 123 -3.564694 7 C s 177 -3.564694 10 C s + 15 -2.175221 1 C s 33 -2.175221 2 C s + 141 2.175221 8 C s 159 2.175221 9 C s + 71 1.465915 4 C py 89 1.465915 5 C py + + Vector 162 Occ=0.000000D+00 E= 1.822920D+00 Symmetry=b1g + MO Center= -4.4D-12, -1.4D-12, 3.6D-16, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 5.757358 4 C py 89 -5.757358 5 C py + 39 4.657460 3 C s 93 -4.657460 6 C s + 111 4.657460 7 C s 165 -4.657460 10 C s + 3 4.472372 1 C s 21 -4.472372 2 C s + 129 -4.472372 8 C s 147 4.472372 9 C s + + Vector 163 Occ=0.000000D+00 E= 1.829211D+00 Symmetry=ag + MO Center= 8.3D-13, -1.3D-12, 2.7D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.450633 4 C s 87 9.450633 5 C s + 51 -5.483223 3 C s 105 -5.483223 6 C s + 123 -5.483223 7 C s 177 -5.483223 10 C s + 70 -2.171337 4 C px 88 2.171337 5 C px + 57 1.540494 4 C s 75 1.540494 5 C s + + Vector 164 Occ=0.000000D+00 E= 1.836697D+00 Symmetry=b2u + MO Center= -2.7D-12, -6.0D-13, 7.4D-16, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.532737 1 C s 33 2.532737 2 C s + 141 -2.532737 8 C s 159 -2.532737 9 C s + 51 -2.243226 3 C s 105 -2.243226 6 C s + 123 2.243226 7 C s 177 2.243226 10 C s + 39 2.201477 3 C s 93 2.201477 6 C s + + Vector 165 Occ=0.000000D+00 E= 1.838366D+00 Symmetry=b3g + MO Center= -5.9D-14, -9.6D-14, -8.3D-16, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.403687 4 C d -1 83 0.403687 5 C d -1 + 45 0.368359 3 C pz 99 0.368359 6 C pz + 117 -0.368359 7 C pz 171 -0.368359 10 C pz + 195 -0.357657 13 H pz 200 -0.357657 14 H pz + 205 0.357657 15 H pz 220 0.357657 18 H pz + + Vector 166 Occ=0.000000D+00 E= 1.861503D+00 Symmetry=ag + MO Center= -9.0D-13, 9.0D-13, 4.1D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.588179 3 C s 105 2.588179 6 C s + 123 2.588179 7 C s 177 2.588179 10 C s + 15 -2.346810 1 C s 33 -2.346810 2 C s + 141 -2.346810 8 C s 159 -2.346810 9 C s + 44 0.867078 3 C py 98 0.867078 6 C py + + Vector 167 Occ=0.000000D+00 E= 1.879738D+00 Symmetry=b1g + MO Center= 6.0D-13, -4.3D-11, -3.2D-16, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 6.160790 3 C s 93 -6.160790 6 C s + 111 6.160790 7 C s 165 -6.160790 10 C s + 62 5.798047 4 C py 80 -5.798047 5 C py + 71 4.463751 4 C py 89 -4.463751 5 C py + 15 -2.133374 1 C s 33 2.133374 2 C s + + Vector 168 Occ=0.000000D+00 E= 1.882541D+00 Symmetry=b3u + MO Center= 5.2D-13, 2.3D-11, 1.5D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 7.741728 4 C px 88 7.741728 5 C px + 69 3.736617 4 C s 87 -3.736617 5 C s + 51 3.643339 3 C s 105 -3.643339 6 C s + 123 -3.643339 7 C s 177 3.643339 10 C s + 15 3.062902 1 C s 33 -3.062902 2 C s + + Vector 169 Occ=0.000000D+00 E= 1.885606D+00 Symmetry=b3u + MO Center= -2.4D-13, 2.0D-11, -1.1D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 5.360322 1 C s 33 -5.360322 2 C s + 141 5.360322 8 C s 159 -5.360322 9 C s + 70 4.648490 4 C px 88 4.648490 5 C px + 16 -3.379628 1 C px 34 -3.379628 2 C px + 57 -3.373410 4 C s 75 3.373410 5 C s + + Vector 170 Occ=0.000000D+00 E= 1.895931D+00 Symmetry=b2u + MO Center= -2.6D-13, 4.6D-13, -1.0D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.811215 1 C s 21 2.811215 2 C s + 129 -2.811215 8 C s 147 -2.811215 9 C s + 39 -2.178798 3 C s 93 -2.178798 6 C s + 111 2.178798 7 C s 165 2.178798 10 C s + 44 1.741646 3 C py 98 1.741646 6 C py + + Vector 171 Occ=0.000000D+00 E= 1.972365D+00 Symmetry=au + MO Center= -6.8D-13, 4.9D-14, 2.1D-16, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 195 0.363152 13 H pz 200 -0.363152 14 H pz + 205 0.363152 15 H pz 220 -0.363152 18 H pz + 49 -0.265851 3 C d 1 103 -0.265851 6 C d 1 + 121 0.265851 7 C d 1 175 0.265851 10 C d 1 + 65 -0.255806 4 C d -1 83 0.255806 5 C d -1 + + Vector 172 Occ=0.000000D+00 E= 1.983109D+00 Symmetry=b3g + MO Center= 6.6D-13, 1.3D-11, -1.2D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.408342 11 H pz 190 0.408342 12 H pz + 210 -0.408342 16 H pz 215 -0.408342 17 H pz + 11 0.269945 1 C d -1 29 0.269945 2 C d -1 + 137 0.269945 8 C d -1 155 0.269945 9 C d -1 + 13 0.220914 1 C d 1 31 -0.220914 2 C d 1 + + Vector 173 Occ=0.000000D+00 E= 1.985309D+00 Symmetry=b1u + MO Center= -1.3D-13, -1.3D-11, -3.5D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 185 0.395500 11 H pz 190 0.395500 12 H pz + 210 0.395500 16 H pz 215 0.395500 17 H pz + 11 0.288379 1 C d -1 29 0.288379 2 C d -1 + 137 -0.288379 8 C d -1 155 -0.288379 9 C d -1 + 195 0.225375 13 H pz 200 0.225375 14 H pz + + Vector 174 Occ=0.000000D+00 E= 1.994614D+00 Symmetry=ag + MO Center= -9.6D-13, -3.1D-14, 4.1D-17, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.643702 4 C s 75 4.643702 5 C s + 69 -3.084137 4 C s 87 -3.084137 5 C s + 61 -2.622209 4 C px 79 2.622209 5 C px + 51 2.275344 3 C s 105 2.275344 6 C s + 123 2.275344 7 C s 177 2.275344 10 C s + + Vector 175 Occ=0.000000D+00 E= 2.002284D+00 Symmetry=b3u + MO Center= 1.7D-13, 6.3D-13, -5.0D-19, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 7.679798 1 C s 33 -7.679798 2 C s + 69 7.709802 4 C s 87 -7.709802 5 C s + 141 7.679798 8 C s 159 -7.679798 9 C s + 57 -3.337364 4 C s 75 3.337364 5 C s + 17 2.895392 1 C py 35 -2.895392 2 C py + + Vector 176 Occ=0.000000D+00 E= 2.058177D+00 Symmetry=ag + MO Center= 6.4D-14, -2.2D-13, 1.9D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 9.863026 4 C s 87 9.863026 5 C s + 51 -8.098364 3 C s 105 -8.098364 6 C s + 123 -8.098364 7 C s 177 -8.098364 10 C s + 15 3.160028 1 C s 33 3.160028 2 C s + 141 3.160028 8 C s 159 3.160028 9 C s + + Vector 177 Occ=0.000000D+00 E= 2.077999D+00 Symmetry=b2g + MO Center= -1.5D-14, -5.6D-14, -3.2D-18, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.940049 4 C pz 90 -0.940049 5 C pz + 49 -0.387263 3 C d 1 103 -0.387263 6 C d 1 + 121 -0.387263 7 C d 1 175 -0.387263 10 C d 1 + 195 0.350738 13 H pz 200 -0.350738 14 H pz + 205 -0.350738 15 H pz 220 0.350738 18 H pz + + Vector 178 Occ=0.000000D+00 E= 2.114460D+00 Symmetry=b2u + MO Center= 2.3D-13, 4.4D-13, -2.5D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 10.986925 3 C s 105 10.986925 6 C s + 123 -10.986925 7 C s 177 -10.986925 10 C s + 15 -5.678911 1 C s 33 -5.678911 2 C s + 141 5.678911 8 C s 159 5.678911 9 C s + 71 4.447550 4 C py 89 4.447550 5 C py + + Vector 179 Occ=0.000000D+00 E= 2.150898D+00 Symmetry=b1g + MO Center= 6.7D-13, 1.1D-11, 6.4D-17, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 5.970291 4 C py 80 -5.970291 5 C py + 71 4.771125 4 C py 89 -4.771125 5 C py + 44 3.475707 3 C py 51 3.472492 3 C s + 98 -3.475707 6 C py 105 -3.472492 6 C s + 116 -3.475707 7 C py 123 3.472492 7 C s + + Vector 180 Occ=0.000000D+00 E= 2.178199D+00 Symmetry=b3u + MO Center= 6.8D-13, -9.7D-12, 5.1D-18, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 16.635230 4 C px 88 16.635230 5 C px + 53 9.105736 3 C py 107 -9.105736 6 C py + 125 9.105736 7 C py 179 -9.105736 10 C py + 16 -8.675119 1 C px 34 -8.675119 2 C px + 142 -8.675119 8 C px 160 -8.675119 9 C px + + Vector 181 Occ=0.000000D+00 E= 2.187219D+00 Symmetry=b1g + MO Center= 3.6D-14, -8.8D-14, -1.9D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 6.059997 3 C py 107 -6.059997 6 C py + 125 -6.059997 7 C py 179 6.059997 10 C py + 16 -4.469413 1 C px 34 -4.469413 2 C px + 142 4.469413 8 C px 160 4.469413 9 C px + 71 2.428463 4 C py 89 -2.428463 5 C py + + Vector 182 Occ=0.000000D+00 E= 2.188200D+00 Symmetry=b2u + MO Center= -1.5D-13, -5.0D-13, 2.2D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 5.559650 3 C s 105 5.559650 6 C s + 123 -5.559650 7 C s 177 -5.559650 10 C s + 15 -3.532574 1 C s 33 -3.532574 2 C s + 141 3.532574 8 C s 159 3.532574 9 C s + 52 2.364969 3 C px 106 -2.364969 6 C px + + Vector 183 Occ=0.000000D+00 E= 2.204181D+00 Symmetry=ag + MO Center= 9.1D-15, 5.0D-15, 1.7D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.277962 4 C s 75 4.277962 5 C s + 3 -1.786852 1 C s 21 -1.786852 2 C s + 44 -1.785753 3 C py 98 -1.785753 6 C py + 116 1.785753 7 C py 129 -1.786852 8 C s + 147 -1.786852 9 C s 170 1.785753 10 C py + + Vector 184 Occ=0.000000D+00 E= 2.204458D+00 Symmetry=b1u + MO Center= 9.7D-14, 6.2D-14, 2.2D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.354477 3 C d 1 103 -0.354477 6 C d 1 + 121 -0.354477 7 C d 1 175 0.354477 10 C d 1 + 47 -0.320903 3 C d -1 101 -0.320903 6 C d -1 + 119 0.320903 7 C d -1 173 0.320903 10 C d -1 + 195 -0.251954 13 H pz 200 -0.251954 14 H pz + + Vector 185 Occ=0.000000D+00 E= 2.205179D+00 Symmetry=b3u + MO Center= -9.5D-14, -2.0D-12, -4.8D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 2.832843 4 C s 75 -2.832843 5 C s + 61 2.487812 4 C px 79 2.487812 5 C px + 3 -2.178797 1 C s 21 2.178797 2 C s + 129 -2.178797 8 C s 147 2.178797 9 C s + 69 -2.159208 4 C s 87 2.159208 5 C s + + Vector 186 Occ=0.000000D+00 E= 2.263342D+00 Symmetry=b1g + MO Center= -4.0D-13, -4.2D-13, 2.0D-18, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 12.198608 4 C py 89 -12.198608 5 C py + 53 8.286287 3 C py 107 -8.286287 6 C py + 125 -8.286287 7 C py 179 8.286287 10 C py + 16 -7.262488 1 C px 34 -7.262488 2 C px + 142 7.262488 8 C px 160 7.262488 9 C px + + Vector 187 Occ=0.000000D+00 E= 2.270420D+00 Symmetry=b2u + MO Center= -5.1D-13, -2.1D-14, 8.1D-17, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 2.652740 3 C s 105 2.652740 6 C s + 123 -2.652740 7 C s 177 -2.652740 10 C s + 62 2.226765 4 C py 80 2.226765 5 C py + 3 2.160719 1 C s 21 2.160719 2 C s + 129 -2.160719 8 C s 147 -2.160719 9 C s + + Vector 188 Occ=0.000000D+00 E= 2.279354D+00 Symmetry=b2g + MO Center= -1.9D-14, 1.2D-13, -5.8D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.647389 4 C d 1 85 0.647389 5 C d 1 + 72 0.547995 4 C pz 90 -0.547995 5 C pz + 13 0.286838 1 C d 1 31 0.286838 2 C d 1 + 139 0.286838 8 C d 1 157 0.286838 9 C d 1 + 11 -0.247695 1 C d -1 29 0.247695 2 C d -1 + + Vector 189 Occ=0.000000D+00 E= 2.319939D+00 Symmetry=b3g + MO Center= -4.4D-14, 4.7D-13, -5.9D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.441262 3 C d -1 101 0.441262 6 C d -1 + 119 0.441262 7 C d -1 173 0.441262 10 C d -1 + 11 0.336038 1 C d -1 29 0.336038 2 C d -1 + 137 0.336038 8 C d -1 155 0.336038 9 C d -1 + 65 0.258568 4 C d -1 83 0.258568 5 C d -1 + + Vector 190 Occ=0.000000D+00 E= 2.323926D+00 Symmetry=au + MO Center= -1.8D-14, 6.8D-15, -4.8D-18, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.470744 1 C d 1 31 0.470744 2 C d 1 + 139 -0.470744 8 C d 1 157 -0.470744 9 C d 1 + 65 -0.395763 4 C d -1 83 0.395763 5 C d -1 + 185 0.195376 11 H pz 190 -0.195376 12 H pz + 210 -0.195376 16 H pz 215 0.195376 17 H pz + + Vector 191 Occ=0.000000D+00 E= 2.384762D+00 Symmetry=b3u + MO Center= 1.5D-12, 3.9D-12, 3.4D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 7.703666 4 C s 87 -7.703666 5 C s + 15 7.461850 1 C s 33 -7.461850 2 C s + 141 7.461850 8 C s 159 -7.461850 9 C s + 61 6.964989 4 C px 79 6.964989 5 C px + 39 3.775400 3 C s 93 -3.775400 6 C s + + Vector 192 Occ=0.000000D+00 E= 2.393501D+00 Symmetry=b1u + MO Center= -5.3D-14, -3.6D-13, 6.7D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.380016 3 C d -1 101 0.380016 6 C d -1 + 119 -0.380016 7 C d -1 173 -0.380016 10 C d -1 + 11 0.346905 1 C d -1 29 0.346905 2 C d -1 + 137 -0.346905 8 C d -1 155 -0.346905 9 C d -1 + 49 0.294147 3 C d 1 103 -0.294147 6 C d 1 + + Vector 193 Occ=0.000000D+00 E= 2.414566D+00 Symmetry=b1g + MO Center= 1.1D-13, -4.7D-12, -2.3D-17, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 2.583960 3 C py 107 -2.583960 6 C py + 125 -2.583960 7 C py 179 2.583960 10 C py + 71 2.099923 4 C py 89 -2.099923 5 C py + 16 -1.434825 1 C px 34 -1.434825 2 C px + 142 1.434825 8 C px 160 1.434825 9 C px + + Vector 194 Occ=0.000000D+00 E= 2.426561D+00 Symmetry=ag + MO Center= -1.1D-12, -7.6D-14, -4.9D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -4.266270 4 C s 87 -4.266270 5 C s + 51 3.881970 3 C s 105 3.881970 6 C s + 123 3.881970 7 C s 177 3.881970 10 C s + 57 -2.575990 4 C s 75 -2.575990 5 C s + 15 -1.747086 1 C s 33 -1.747086 2 C s + + Vector 195 Occ=0.000000D+00 E= 2.429127D+00 Symmetry=b3g + MO Center= -6.8D-14, -2.0D-13, -2.3D-17, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.460060 4 C d -1 83 -0.460060 5 C d -1 + 49 0.436036 3 C d 1 103 -0.436036 6 C d 1 + 121 0.436036 7 C d 1 175 -0.436036 10 C d 1 + 195 -0.228681 13 H pz 200 -0.228681 14 H pz + 205 0.228681 15 H pz 220 0.228681 18 H pz + + Vector 196 Occ=0.000000D+00 E= 2.480858D+00 Symmetry=b2g + MO Center= 7.2D-14, 1.7D-13, 2.4D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.428108 1 C d 1 31 0.428108 2 C d 1 + 139 0.428108 8 C d 1 157 0.428108 9 C d 1 + 72 0.420232 4 C pz 90 -0.420232 5 C pz + 11 0.310439 1 C d -1 29 -0.310439 2 C d -1 + 137 -0.310439 8 C d -1 155 0.310439 9 C d -1 + + Vector 197 Occ=0.000000D+00 E= 2.532300D+00 Symmetry=au + MO Center= 1.3D-13, -6.2D-14, -2.5D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.468258 1 C d -1 29 -0.468258 2 C d -1 + 137 0.468258 8 C d -1 155 -0.468258 9 C d -1 + 49 -0.302496 3 C d 1 103 -0.302496 6 C d 1 + 121 0.302496 7 C d 1 175 0.302496 10 C d 1 + 47 -0.260268 3 C d -1 101 0.260268 6 C d -1 + + Vector 198 Occ=0.000000D+00 E= 2.575370D+00 Symmetry=b3u + MO Center= 6.3D-14, 5.1D-13, 3.6D-17, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 7.984372 4 C s 75 -7.984372 5 C s + 15 -5.610222 1 C s 33 5.610222 2 C s + 141 -5.610222 8 C s 159 5.610222 9 C s + 69 -4.543666 4 C s 87 4.543666 5 C s + 61 3.585244 4 C px 79 3.585244 5 C px + + Vector 199 Occ=0.000000D+00 E= 2.631678D+00 Symmetry=b2u + MO Center= -5.3D-14, -1.3D-14, 1.4D-17, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 3.475693 3 C s 93 3.475693 6 C s + 111 -3.475693 7 C s 165 -3.475693 10 C s + 51 -2.222293 3 C s 105 -2.222293 6 C s + 123 2.222293 7 C s 177 2.222293 10 C s + 62 1.968486 4 C py 80 1.968486 5 C py + + Vector 200 Occ=0.000000D+00 E= 2.644034D+00 Symmetry=b1g + MO Center= 2.9D-13, 3.9D-13, -2.7D-18, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.179611 1 C s 21 -3.179611 2 C s + 129 -3.179611 8 C s 147 3.179611 9 C s + 71 1.932711 4 C py 89 -1.932711 5 C py + 15 -1.901466 1 C s 33 1.901466 2 C s + 141 1.901466 8 C s 159 -1.901466 9 C s + + Vector 201 Occ=0.000000D+00 E= 2.659475D+00 Symmetry=au + MO Center= 5.0D-14, 4.2D-14, -5.5D-18, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.523869 4 C d -1 83 -0.523869 5 C d -1 + 13 0.347060 1 C d 1 31 0.347060 2 C d 1 + 139 -0.347060 8 C d 1 157 -0.347060 9 C d 1 + 47 0.323978 3 C d -1 101 -0.323978 6 C d -1 + 119 -0.323978 7 C d -1 173 0.323978 10 C d -1 + + Vector 202 Occ=0.000000D+00 E= 2.680108D+00 Symmetry=ag + MO Center= -4.1D-13, -2.7D-13, -8.5D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 3.912545 4 C s 75 3.912545 5 C s + 39 -3.342765 3 C s 93 -3.342765 6 C s + 111 -3.342765 7 C s 165 -3.342765 10 C s + 51 1.605329 3 C s 105 1.605329 6 C s + 123 1.605329 7 C s 177 1.605329 10 C s + + Vector 203 Occ=0.000000D+00 E= 2.695070D+00 Symmetry=b2g + MO Center= 5.8D-14, -3.3D-13, -1.4D-17, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.518272 4 C d 1 85 0.518272 5 C d 1 + 47 -0.382769 3 C d -1 101 0.382769 6 C d -1 + 119 -0.382769 7 C d -1 173 0.382769 10 C d -1 + 11 0.289594 1 C d -1 29 -0.289594 2 C d -1 + 137 -0.289594 8 C d -1 155 0.289594 9 C d -1 + + Vector 204 Occ=0.000000D+00 E= 2.759755D+00 Symmetry=b2u + MO Center= 8.8D-13, 1.9D-13, 7.2D-18, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.376909 3 C s 105 3.376909 6 C s + 123 -3.376909 7 C s 177 -3.376909 10 C s + 71 1.358703 4 C py 89 1.358703 5 C py + 52 1.172404 3 C px 106 -1.172404 6 C px + 124 1.172404 7 C px 178 -1.172404 10 C px + + Vector 205 Occ=0.000000D+00 E= 2.784662D+00 Symmetry=ag + MO Center= 4.2D-13, -7.9D-13, -6.9D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 1.668317 4 C s 87 1.668317 5 C s + 51 -1.332617 3 C s 105 -1.332617 6 C s + 123 -1.332617 7 C s 177 -1.332617 10 C s + 3 -0.818475 1 C s 21 -0.818475 2 C s + 129 -0.818475 8 C s 147 -0.818475 9 C s + + Vector 206 Occ=0.000000D+00 E= 2.801673D+00 Symmetry=b2u + MO Center= -3.5D-13, 8.2D-13, -3.2D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 1.448374 4 C py 89 1.448374 5 C py + 15 1.181244 1 C s 33 1.181244 2 C s + 141 -1.181244 8 C s 159 -1.181244 9 C s + 182 0.824473 11 H s 187 0.824473 12 H s + 207 -0.824473 16 H s 212 -0.824473 17 H s + + Vector 207 Occ=0.000000D+00 E= 2.812440D+00 Symmetry=b3u + MO Center= -4.1D-13, -2.5D-13, -9.5D-18, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 2.887233 4 C px 79 2.887233 5 C px + 15 -1.600481 1 C s 33 1.600481 2 C s + 141 -1.600481 8 C s 159 1.600481 9 C s + 3 1.307745 1 C s 21 -1.307745 2 C s + 129 1.307745 8 C s 147 -1.307745 9 C s + + Vector 208 Occ=0.000000D+00 E= 2.828753D+00 Symmetry=b1g + MO Center= -9.4D-13, 2.1D-13, -8.0D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 4.416277 3 C py 107 -4.416277 6 C py + 125 -4.416277 7 C py 179 4.416277 10 C py + 16 -3.542715 1 C px 34 -3.542715 2 C px + 142 3.542715 8 C px 160 3.542715 9 C px + 71 3.467740 4 C py 89 -3.467740 5 C py + + Vector 209 Occ=0.000000D+00 E= 2.914997D+00 Symmetry=b3u + MO Center= -1.7D-14, -8.9D-13, 1.7D-17, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 6.046093 4 C s 75 -6.046093 5 C s + 39 -4.627799 3 C s 93 4.627799 6 C s + 111 4.627799 7 C s 165 -4.627799 10 C s + 3 -4.060725 1 C s 21 4.060725 2 C s + 129 -4.060725 8 C s 147 4.060725 9 C s + + Vector 210 Occ=0.000000D+00 E= 2.923254D+00 Symmetry=ag + MO Center= 3.9D-13, -2.9D-14, -2.0D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.784979 1 C s 33 1.784979 2 C s + 141 1.784979 8 C s 159 1.784979 9 C s + 51 -1.391474 3 C s 105 -1.391474 6 C s + 123 -1.391474 7 C s 177 -1.391474 10 C s + 70 0.788263 4 C px 88 -0.788263 5 C px + + Vector 211 Occ=0.000000D+00 E= 2.951729D+00 Symmetry=b3u + MO Center= -2.1D-13, 4.6D-14, -3.0D-18, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.648425 1 C s 33 -4.648425 2 C s + 141 4.648425 8 C s 159 -4.648425 9 C s + 61 4.468175 4 C px 79 4.468175 5 C px + 69 3.578625 4 C s 87 -3.578625 5 C s + 57 3.422909 4 C s 75 -3.422909 5 C s + + Vector 212 Occ=0.000000D+00 E= 3.015309D+00 Symmetry=b1g + MO Center= 3.3D-14, 1.7D-12, -1.9D-18, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 2.318868 4 C py 80 -2.318868 5 C py + 53 -2.039276 3 C py 107 2.039276 6 C py + 125 2.039276 7 C py 179 -2.039276 10 C py + 39 1.723884 3 C s 93 -1.723884 6 C s + 111 1.723884 7 C s 165 -1.723884 10 C s + + Vector 213 Occ=0.000000D+00 E= 3.107792D+00 Symmetry=b1g + MO Center= -7.0D-14, -5.5D-13, 4.7D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.272963 1 C px 34 1.272963 2 C px + 142 -1.272963 8 C px 160 -1.272963 9 C px + 53 -1.262401 3 C py 107 1.262401 6 C py + 125 1.262401 7 C py 179 -1.262401 10 C py + 51 0.937444 3 C s 105 -0.937444 6 C s + + Vector 214 Occ=0.000000D+00 E= 3.145971D+00 Symmetry=b2u + MO Center= 2.7D-14, 1.0D-12, -1.3D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 3.980692 3 C s 105 3.980692 6 C s + 123 -3.980692 7 C s 177 -3.980692 10 C s + 15 -2.377119 1 C s 33 -2.377119 2 C s + 141 2.377119 8 C s 159 2.377119 9 C s + 52 1.527759 3 C px 106 -1.527759 6 C px + + Vector 215 Occ=0.000000D+00 E= 3.171906D+00 Symmetry=ag + MO Center= 1.8D-14, -1.0D-12, -8.0D-19, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 -2.554612 4 C s 87 -2.554612 5 C s + 51 2.445035 3 C s 105 2.445035 6 C s + 123 2.445035 7 C s 177 2.445035 10 C s + 15 -1.170386 1 C s 33 -1.170386 2 C s + 141 -1.170386 8 C s 159 -1.170386 9 C s + + Vector 216 Occ=0.000000D+00 E= 3.265746D+00 Symmetry=b3u + MO Center= 4.0D-14, -1.4D-13, 8.2D-19, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 2.613985 1 C s 33 -2.613985 2 C s + 141 2.613985 8 C s 159 -2.613985 9 C s + 69 2.364468 4 C s 87 -2.364468 5 C s + 61 -1.582716 4 C px 79 -1.582716 5 C px + 57 -1.205491 4 C s 75 1.205491 5 C s + + Vector 217 Occ=0.000000D+00 E= 3.557403D+00 Symmetry=b3u + MO Center= -1.7D-14, 9.5D-14, 1.7D-18, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 -2.442054 4 C s 75 2.442054 5 C s + 15 2.400342 1 C s 33 -2.400342 2 C s + 141 2.400342 8 C s 159 -2.400342 9 C s + 69 2.349275 4 C s 87 -2.349275 5 C s + 3 1.382879 1 C s 21 -1.382879 2 C s + + Vector 218 Occ=0.000000D+00 E= 3.674693D+00 Symmetry=b1g + MO Center= -1.2D-14, -2.3D-13, 6.5D-19, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 2.178404 3 C s 93 -2.178404 6 C s + 111 2.178404 7 C s 165 -2.178404 10 C s + 3 1.983016 1 C s 21 -1.983016 2 C s + 129 -1.983016 8 C s 147 1.983016 9 C s + 62 1.878263 4 C py 80 -1.878263 5 C py + + + center of mass + -------------- + x = -0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 1465.252583850780 0.000000000000 0.000000000000 + 0.000000000000 578.544693218966 0.000000000000 + 0.000000000000 0.000000000000 2043.797277069747 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -34.000000 -34.000000 68.000000 + + 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 -38.484284 -191.430434 -191.430434 344.376583 + 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 -38.315495 -431.382277 -431.382277 824.449059 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -48.300831 -24.150415 -24.150415 0.000000 + + Line search: + step= 1.00 grad=-1.2D-06 hess= 5.2D-07 energy= -385.445329 mode=accept + new step= 1.00 predicted energy= -385.445329 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.70924802 -2.43120957 0.00000000 + 2 C 6.0000 -0.70924802 -2.43120957 0.00000000 + 3 C 6.0000 -1.40180472 -1.24463830 0.00000000 + 4 C 6.0000 -0.71275413 0.00000000 0.00000000 + 5 C 6.0000 0.71275413 0.00000000 0.00000000 + 6 C 6.0000 1.40180472 -1.24463830 0.00000000 + 7 C 6.0000 1.40180472 1.24463830 0.00000000 + 8 C 6.0000 0.70924802 2.43120957 0.00000000 + 9 C 6.0000 -0.70924802 2.43120957 0.00000000 + 10 C 6.0000 -1.40180472 1.24463830 0.00000000 + 11 H 1.0000 1.24838773 -3.37933171 0.00000000 + 12 H 1.0000 -1.24838773 -3.37933171 0.00000000 + 13 H 1.0000 -2.49354308 -1.24016585 0.00000000 + 14 H 1.0000 2.49354308 -1.24016585 0.00000000 + 15 H 1.0000 2.49354308 1.24016585 0.00000000 + 16 H 1.0000 1.24838773 3.37933171 0.00000000 + 17 H 1.0000 -1.24838773 3.37933171 0.00000000 + 18 H 1.0000 -2.49354308 1.24016585 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 457.3480006980 + + 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 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + NWChem DFT Module + ----------------- + + + naphthalene in ma-SVP basis set + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C ma-svp 8 18 4s3p1d + H ma-svp 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + ag 43 + au 13 + b1g 38 + b1u 16 + b2g 16 + b2u 38 + b3g 13 + b3u 43 + + + The DFT is already converged + + Total DFT energy = -385.445328846270 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 18 + No. of electrons : 68 + Alpha electrons : 34 + Beta electrons : 34 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + AO basis - number of functions: 220 + number of shells: 104 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + M06-2X Method XC Functional + Hartree-Fock (Exact) Exchange 0.540 + M06-2X Exchange Functional 1.000 + M06-2X Correlation Potential 1.000 + + 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. + --- ---------- --------- --------- --------- + C 0.70 49 15.0 434 + H 0.35 45 16.0 434 + Grid pruning is: on + Number of quadrature shells: 237 + 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 50 iters 50 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 + + + + NWChem DFT Gradient Module + -------------------------- + + + naphthalene in ma-SVP basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 1.340284 -4.594320 0.000000 0.000024 0.000033 0.000000 + 2 C -1.340284 -4.594320 0.000000 -0.000024 0.000033 0.000000 + 3 C -2.649027 -2.352025 0.000000 0.000043 -0.000002 0.000000 + 4 C -1.346910 0.000000 0.000000 -0.000047 0.000000 0.000000 + 5 C 1.346910 0.000000 0.000000 0.000047 0.000000 -0.000000 + 6 C 2.649027 -2.352025 0.000000 -0.000043 -0.000002 0.000000 + 7 C 2.649027 2.352025 0.000000 -0.000043 0.000002 0.000000 + 8 C 1.340284 4.594320 0.000000 0.000024 -0.000033 0.000000 + 9 C -1.340284 4.594320 0.000000 -0.000024 -0.000033 0.000000 + 10 C -2.649027 2.352025 0.000000 0.000043 0.000002 0.000000 + 11 H 2.359111 -6.386011 0.000000 -0.000004 -0.000013 0.000000 + 12 H -2.359111 -6.386011 0.000000 0.000004 -0.000013 0.000000 + 13 H -4.712113 -2.343574 0.000000 -0.000008 0.000009 0.000000 + 14 H 4.712113 -2.343574 0.000000 0.000008 0.000009 0.000000 + 15 H 4.712113 2.343574 0.000000 0.000008 -0.000009 0.000000 + 16 H 2.359111 6.386011 0.000000 -0.000004 0.000013 0.000000 + 17 H -2.359111 6.386011 0.000000 0.000004 0.000013 0.000000 + 18 H -4.712113 2.343574 0.000000 -0.000008 -0.000009 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 1.56 | + ---------------------------------------- + | WALL | 0.00 | 1.56 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -385.44532885 -6.7D-07 0.00003 0.00001 0.00051 0.00144 37.4 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- 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Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 -0.00000 + 59 Torsion 3 2 1 11 180.00000 -0.00000 + 60 Torsion 3 4 5 6 0.00000 -0.00000 + 61 Torsion 3 4 5 7 180.00000 0.00000 + 62 Torsion 3 4 10 9 180.00000 -0.00000 + 63 Torsion 3 4 10 18 0.00000 -0.00000 + 64 Torsion 4 3 2 12 180.00000 -0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 -0.00000 + 67 Torsion 4 5 7 15 180.00000 -0.00000 + 68 Torsion 4 10 9 8 0.00000 0.00000 + 69 Torsion 4 10 9 17 180.00000 0.00000 + 70 Torsion 5 4 3 13 180.00000 -0.00000 + 71 Torsion 5 4 10 9 0.00000 -0.00000 + 72 Torsion 5 4 10 18 180.00000 0.00000 + 73 Torsion 5 6 1 11 180.00000 0.00000 + 74 Torsion 5 7 8 9 0.00000 -0.00000 + 75 Torsion 5 7 8 16 180.00000 -0.00000 + 76 Torsion 6 1 2 12 180.00000 0.00000 + 77 Torsion 6 5 4 10 180.00000 -0.00000 + 78 Torsion 6 5 7 8 180.00000 0.00000 + 79 Torsion 6 5 7 15 0.00000 0.00000 + 80 Torsion 7 5 4 10 -0.00000 0.00000 + 81 Torsion 7 5 6 14 0.00000 -0.00000 + 82 Torsion 7 8 9 10 0.00000 0.00000 + 83 Torsion 7 8 9 17 180.00000 -0.00000 + 84 Torsion 8 9 10 18 180.00000 -0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 0.00000 + 88 Torsion 11 1 2 12 0.00000 -0.00000 + 89 Torsion 11 1 6 14 0.00000 -0.00000 + 90 Torsion 12 2 3 13 0.00000 0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 -0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -385.44532885 -6.7D-07 0.00003 0.00001 0.00051 0.00144 37.4 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.41850 0.00000 + 2 Stretch 1 6 1.37389 -0.00002 + 3 Stretch 1 11 1.09069 0.00001 + 4 Stretch 2 3 1.37389 -0.00002 + 5 Stretch 2 12 1.09069 0.00001 + 6 Stretch 3 4 1.42264 -0.00003 + 7 Stretch 3 13 1.09175 0.00001 + 8 Stretch 4 5 1.42551 0.00001 + 9 Stretch 4 10 1.42264 -0.00003 + 10 Stretch 5 6 1.42264 -0.00003 + 11 Stretch 5 7 1.42264 -0.00003 + 12 Stretch 6 14 1.09175 0.00001 + 13 Stretch 7 8 1.37389 -0.00002 + 14 Stretch 7 15 1.09175 0.00001 + 15 Stretch 8 9 1.41850 0.00000 + 16 Stretch 8 16 1.09069 0.00001 + 17 Stretch 9 10 1.37389 -0.00002 + 18 Stretch 9 17 1.09069 0.00001 + 19 Stretch 10 18 1.09175 0.00001 + 20 Bend 1 2 3 120.27049 -0.00000 + 21 Bend 1 2 12 119.62427 -0.00001 + 22 Bend 1 6 5 120.75993 0.00000 + 23 Bend 1 6 14 120.50521 0.00000 + 24 Bend 2 1 6 120.27049 -0.00000 + 25 Bend 2 1 11 119.62427 -0.00001 + 26 Bend 2 3 4 120.75993 0.00000 + 27 Bend 2 3 13 120.50521 0.00000 + 28 Bend 3 2 12 120.10524 0.00001 + 29 Bend 3 4 5 118.96958 0.00000 + 30 Bend 3 4 10 122.06085 -0.00000 + 31 Bend 4 3 13 118.73486 -0.00001 + 32 Bend 4 5 6 118.96958 0.00000 + 33 Bend 4 5 7 118.96958 0.00000 + 34 Bend 4 10 9 120.75993 0.00000 + 35 Bend 4 10 18 118.73486 -0.00001 + 36 Bend 5 4 10 118.96958 0.00000 + 37 Bend 5 6 14 118.73486 -0.00001 + 38 Bend 5 7 8 120.75993 0.00000 + 39 Bend 5 7 15 118.73486 -0.00001 + 40 Bend 6 1 11 120.10524 0.00001 + 41 Bend 6 5 7 122.06085 -0.00000 + 42 Bend 7 8 9 120.27049 -0.00000 + 43 Bend 7 8 16 120.10524 0.00001 + 44 Bend 8 7 15 120.50521 0.00000 + 45 Bend 8 9 10 120.27049 -0.00000 + 46 Bend 8 9 17 119.62427 -0.00001 + 47 Bend 9 8 16 119.62427 -0.00001 + 48 Bend 9 10 18 120.50521 0.00000 + 49 Bend 10 9 17 120.10524 0.00001 + 50 Torsion 1 2 3 4 0.00000 -0.00000 + 51 Torsion 1 2 3 13 180.00000 0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 -0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 -0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 -0.00000 + 59 Torsion 3 2 1 11 180.00000 -0.00000 + 60 Torsion 3 4 5 6 0.00000 -0.00000 + 61 Torsion 3 4 5 7 180.00000 0.00000 + 62 Torsion 3 4 10 9 180.00000 -0.00000 + 63 Torsion 3 4 10 18 0.00000 -0.00000 + 64 Torsion 4 3 2 12 180.00000 -0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 -0.00000 + 67 Torsion 4 5 7 15 180.00000 -0.00000 + 68 Torsion 4 10 9 8 0.00000 0.00000 + 69 Torsion 4 10 9 17 180.00000 0.00000 + 70 Torsion 5 4 3 13 180.00000 -0.00000 + 71 Torsion 5 4 10 9 0.00000 -0.00000 + 72 Torsion 5 4 10 18 180.00000 0.00000 + 73 Torsion 5 6 1 11 180.00000 0.00000 + 74 Torsion 5 7 8 9 0.00000 -0.00000 + 75 Torsion 5 7 8 16 180.00000 -0.00000 + 76 Torsion 6 1 2 12 180.00000 0.00000 + 77 Torsion 6 5 4 10 180.00000 -0.00000 + 78 Torsion 6 5 7 8 180.00000 0.00000 + 79 Torsion 6 5 7 15 0.00000 0.00000 + 80 Torsion 7 5 4 10 -0.00000 0.00000 + 81 Torsion 7 5 6 14 0.00000 -0.00000 + 82 Torsion 7 8 9 10 0.00000 0.00000 + 83 Torsion 7 8 9 17 180.00000 -0.00000 + 84 Torsion 8 9 10 18 180.00000 -0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 0.00000 + 88 Torsion 11 1 2 12 0.00000 -0.00000 + 89 Torsion 11 1 6 14 0.00000 -0.00000 + 90 Torsion 12 2 3 13 0.00000 0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 -0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.70924802 -2.43120957 0.00000000 + 2 C 6.0000 -0.70924802 -2.43120957 0.00000000 + 3 C 6.0000 -1.40180472 -1.24463830 0.00000000 + 4 C 6.0000 -0.71275413 0.00000000 0.00000000 + 5 C 6.0000 0.71275413 0.00000000 0.00000000 + 6 C 6.0000 1.40180472 -1.24463830 0.00000000 + 7 C 6.0000 1.40180472 1.24463830 0.00000000 + 8 C 6.0000 0.70924802 2.43120957 0.00000000 + 9 C 6.0000 -0.70924802 2.43120957 0.00000000 + 10 C 6.0000 -1.40180472 1.24463830 0.00000000 + 11 H 1.0000 1.24838773 -3.37933171 0.00000000 + 12 H 1.0000 -1.24838773 -3.37933171 0.00000000 + 13 H 1.0000 -2.49354308 -1.24016585 0.00000000 + 14 H 1.0000 2.49354308 -1.24016585 0.00000000 + 15 H 1.0000 2.49354308 1.24016585 0.00000000 + 16 H 1.0000 1.24838773 3.37933171 0.00000000 + 17 H 1.0000 -1.24838773 3.37933171 0.00000000 + 18 H 1.0000 -2.49354308 1.24016585 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 457.3480006980 + + 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 5 + + Symmetry unique atoms + + 1 3 4 11 13 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.41850 0.00391 + 2 Stretch 1 6 1.37389 0.00545 + 3 Stretch 1 11 1.09069 -0.00415 + 4 Stretch 2 3 1.37389 0.00545 + 5 Stretch 2 12 1.09069 -0.00415 + 6 Stretch 3 4 1.42264 0.00153 + 7 Stretch 3 13 1.09175 -0.00401 + 8 Stretch 4 5 1.42551 0.01542 + 9 Stretch 4 10 1.42264 0.00153 + 10 Stretch 5 6 1.42264 0.00153 + 11 Stretch 5 7 1.42264 0.00153 + 12 Stretch 6 14 1.09175 -0.00401 + 13 Stretch 7 8 1.37389 0.00545 + 14 Stretch 7 15 1.09175 -0.00401 + 15 Stretch 8 9 1.41850 0.00391 + 16 Stretch 8 16 1.09069 -0.00415 + 17 Stretch 9 10 1.37389 0.00545 + 18 Stretch 9 17 1.09069 -0.00415 + 19 Stretch 10 18 1.09175 -0.00401 + 20 Bend 1 2 3 120.27049 -0.17008 + 21 Bend 1 2 12 119.62427 0.60524 + 22 Bend 1 6 5 120.75993 0.50508 + 23 Bend 1 6 14 120.50521 -0.37204 + 24 Bend 2 1 6 120.27049 -0.17008 + 25 Bend 2 1 11 119.62427 0.60524 + 26 Bend 2 3 4 120.75993 0.50508 + 27 Bend 2 3 13 120.50521 -0.37204 + 28 Bend 3 2 12 120.10524 -0.43516 + 29 Bend 3 4 5 118.96958 -0.33500 + 30 Bend 3 4 10 122.06085 0.67001 + 31 Bend 4 3 13 118.73486 -0.13304 + 32 Bend 4 5 6 118.96958 -0.33500 + 33 Bend 4 5 7 118.96958 -0.33500 + 34 Bend 4 10 9 120.75993 0.50508 + 35 Bend 4 10 18 118.73486 -0.13304 + 36 Bend 5 4 10 118.96958 -0.33500 + 37 Bend 5 6 14 118.73486 -0.13304 + 38 Bend 5 7 8 120.75993 0.50508 + 39 Bend 5 7 15 118.73486 -0.13304 + 40 Bend 6 1 11 120.10524 -0.43516 + 41 Bend 6 5 7 122.06085 0.67001 + 42 Bend 7 8 9 120.27049 -0.17008 + 43 Bend 7 8 16 120.10524 -0.43516 + 44 Bend 8 7 15 120.50521 -0.37204 + 45 Bend 8 9 10 120.27049 -0.17008 + 46 Bend 8 9 17 119.62427 0.60524 + 47 Bend 9 8 16 119.62427 0.60524 + 48 Bend 9 10 18 120.50521 -0.37204 + 49 Bend 10 9 17 120.10524 -0.43516 + 50 Torsion 1 2 3 4 0.00000 0.00000 + 51 Torsion 1 2 3 13 180.00000 0.00000 + 52 Torsion 1 6 5 4 0.00000 0.00000 + 53 Torsion 1 6 5 7 180.00000 0.00000 + 54 Torsion 2 1 6 5 0.00000 0.00000 + 55 Torsion 2 1 6 14 180.00000 0.00000 + 56 Torsion 2 3 4 5 0.00000 0.00000 + 57 Torsion 2 3 4 10 180.00000 0.00000 + 58 Torsion 3 2 1 6 0.00000 0.00000 + 59 Torsion 3 2 1 11 180.00000 0.00000 + 60 Torsion 3 4 5 6 0.00000 0.00000 + 61 Torsion 3 4 5 7 180.00000 0.00000 + 62 Torsion 3 4 10 9 180.00000 0.00000 + 63 Torsion 3 4 10 18 0.00000 0.00000 + 64 Torsion 4 3 2 12 180.00000 0.00000 + 65 Torsion 4 5 6 14 180.00000 0.00000 + 66 Torsion 4 5 7 8 0.00000 0.00000 + 67 Torsion 4 5 7 15 180.00000 0.00000 + 68 Torsion 4 10 9 8 0.00000 0.00000 + 69 Torsion 4 10 9 17 180.00000 0.00000 + 70 Torsion 5 4 3 13 180.00000 0.00000 + 71 Torsion 5 4 10 9 0.00000 0.00000 + 72 Torsion 5 4 10 18 180.00000 0.00000 + 73 Torsion 5 6 1 11 180.00000 0.00000 + 74 Torsion 5 7 8 9 0.00000 0.00000 + 75 Torsion 5 7 8 16 180.00000 0.00000 + 76 Torsion 6 1 2 12 180.00000 0.00000 + 77 Torsion 6 5 4 10 180.00000 0.00000 + 78 Torsion 6 5 7 8 180.00000 0.00000 + 79 Torsion 6 5 7 15 0.00000 0.00000 + 80 Torsion 7 5 4 10 -0.00000 0.00000 + 81 Torsion 7 5 6 14 0.00000 0.00000 + 82 Torsion 7 8 9 10 0.00000 0.00000 + 83 Torsion 7 8 9 17 180.00000 0.00000 + 84 Torsion 8 9 10 18 180.00000 0.00000 + 85 Torsion 9 8 7 15 180.00000 0.00000 + 86 Torsion 10 4 3 13 0.00000 0.00000 + 87 Torsion 10 9 8 16 180.00000 0.00000 + 88 Torsion 11 1 2 12 0.00000 0.00000 + 89 Torsion 11 1 6 14 0.00000 0.00000 + 90 Torsion 12 2 3 13 0.00000 0.00000 + 91 Torsion 15 7 8 16 0.00000 0.00000 + 92 Torsion 16 8 9 17 -0.00000 0.00000 + 93 Torsion 17 9 10 18 0.00000 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 C | 2.68057 | 1.41850 + 3 C | 2 C | 2.59628 | 1.37389 + 4 C | 3 C | 2.68841 | 1.42264 + 5 C | 4 C | 2.69382 | 1.42551 + 6 C | 1 C | 2.59628 | 1.37389 + 6 C | 5 C | 2.68841 | 1.42264 + 7 C | 5 C | 2.68841 | 1.42264 + 8 C | 7 C | 2.59628 | 1.37389 + 9 C | 8 C | 2.68057 | 1.41850 + 10 C | 4 C | 2.68841 | 1.42264 + 10 C | 9 C | 2.59628 | 1.37389 + 11 H | 1 C | 2.06111 | 1.09069 + 12 H | 2 C | 2.06111 | 1.09069 + 13 H | 3 C | 2.06310 | 1.09175 + 14 H | 6 C | 2.06310 | 1.09175 + 15 H | 7 C | 2.06310 | 1.09175 + 16 H | 8 C | 2.06111 | 1.09069 + 17 H | 9 C | 2.06111 | 1.09069 + 18 H | 10 C | 2.06310 | 1.09175 + ------------------------------------------------------------------------------ + number of included internuclear distances: 19 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 C | 6 C | 120.27 + 2 C | 1 C | 11 H | 119.62 + 6 C | 1 C | 11 H | 120.11 + 1 C | 2 C | 3 C | 120.27 + 1 C | 2 C | 12 H | 119.62 + 3 C | 2 C | 12 H | 120.11 + 2 C | 3 C | 4 C | 120.76 + 2 C | 3 C | 13 H | 120.51 + 4 C | 3 C | 13 H | 118.73 + 3 C | 4 C | 5 C | 118.97 + 3 C | 4 C | 10 C | 122.06 + 5 C | 4 C | 10 C | 118.97 + 4 C | 5 C | 6 C | 118.97 + 4 C | 5 C | 7 C | 118.97 + 6 C | 5 C | 7 C | 122.06 + 1 C | 6 C | 5 C | 120.76 + 1 C | 6 C | 14 H | 120.51 + 5 C | 6 C | 14 H | 118.73 + 5 C | 7 C | 8 C | 120.76 + 5 C | 7 C | 15 H | 118.73 + 8 C | 7 C | 15 H | 120.51 + 7 C | 8 C | 9 C | 120.27 + 7 C | 8 C | 16 H | 120.11 + 9 C | 8 C | 16 H | 119.62 + 8 C | 9 C | 10 C | 120.27 + 8 C | 9 C | 17 H | 119.62 + 10 C | 9 C | 17 H | 120.11 + 4 C | 10 C | 9 C | 120.76 + 4 C | 10 C | 18 H | 118.73 + 9 C | 10 C | 18 H | 120.51 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + Task times cpu: 37.4s wall: 37.4s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 26 66 + current total bytes 0 0 + maximum total bytes 269605720 26241512 + maximum total K-bytes 269606 26242 + maximum total M-bytes 270 27 + + + 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: 37.5s wall: 37.5s